Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/65178/Gau-32411.inp -scrdir=/home/scan-user-1/run/65178/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 32412. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 1-Nov-2012 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.2858609.cx1b/rwf ---------------------------------------------------- # 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; -------- diels ts -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.50549 2.34066 0. C 0.02074 2.34066 0. C -0.84977 4.74879 0. C -2.02323 3.7729 0.00078 H -1.87882 1.79298 0.90259 H -2.65934 3.95471 0.90428 C 0.51924 3.07256 -1.24306 H 1.63896 3.06559 -1.25645 H 0.16874 2.53311 -2.15965 C 0.00087 4.50458 -1.24345 H 0.85663 5.22669 -1.25811 H -0.61443 4.6939 -2.15972 H -1.23086 5.80305 0.00003 H 0.40181 1.28641 0. H -0.2525 4.57791 0.87119 H 0.37031 2.85381 0.87142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5262 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.5229 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.1198 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5262 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.121 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.5262 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5262 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.121 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.07 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.1198 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1198 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1198 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5229 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1198 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1198 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 109.8743 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 109.474 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 110.2554 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 109.0637 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 109.8732 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 109.0686 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 109.8745 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 109.0639 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 109.8744 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 109.0642 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 109.8742 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 109.0651 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 109.8752 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 109.0672 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 109.8724 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 109.8736 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 110.2558 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 109.4724 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 109.4716 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 109.4757 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 109.8738 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 107.4686 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 110.2543 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 110.2569 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 109.8742 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 109.4759 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 109.4711 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 110.2576 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 110.2551 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 107.4672 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -59.542 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) 179.9686 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 59.4764 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 179.2401 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 58.7508 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -61.7415 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) 0.0524 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -120.693 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 120.8001 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) 0.0547 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) -179.3055 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -61.7407 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 59.4798 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -58.817 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 58.7478 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 179.9683 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 61.6732 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 179.2379 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -59.5415 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 59.4794 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -179.3038 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 179.9705 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -58.8127 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -59.5413 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 61.6755 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -59.5417 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) 179.2366 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 61.6739 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) 179.9679 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 58.7461 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -58.8166 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 59.4778 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -61.744 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -179.3067 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) 0.0517 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 120.8031 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -120.692 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -120.6921 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) 0.0593 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 118.5642 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 120.8021 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -118.4465 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) 0.0584 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 99 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.505495 2.340659 0.000000 2 6 0 0.020738 2.340659 0.000000 3 6 0 -0.849768 4.748790 0.000000 4 6 0 -2.023233 3.772901 0.000781 5 1 0 -1.878819 1.792975 0.902587 6 1 0 -2.659344 3.954710 0.904278 7 6 0 0.519235 3.072564 -1.243064 8 1 0 1.638955 3.065594 -1.256450 9 1 0 0.168738 2.533111 -2.159651 10 6 0 0.000871 4.504577 -1.243446 11 1 0 0.856629 5.226690 -1.258114 12 1 0 -0.614433 4.693903 -2.159718 13 1 0 -1.230856 5.803045 0.000032 14 1 0 0.401814 1.286408 0.000002 15 1 0 -0.252500 4.577908 0.871189 16 1 0 0.370307 2.853810 0.871423 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.526233 0.000000 3 C 2.495811 2.560640 0.000000 4 C 1.522948 2.495824 1.526231 0.000000 5 H 1.119818 2.173232 3.257369 2.180417 0.000000 6 H 2.180424 3.256642 2.173211 1.119821 2.298330 7 C 2.486046 1.526235 2.495819 2.915779 3.462922 8 H 3.462913 2.173206 3.256618 3.936056 4.319228 9 H 2.739377 2.173254 3.257404 3.318024 3.757338 10 C 2.915105 2.495815 1.526232 2.486051 3.935921 11 H 3.935944 3.257413 2.173253 3.462936 4.893026 12 H 3.316041 3.256621 2.173195 2.738744 4.403608 13 H 3.473261 3.681658 1.121018 2.179300 4.161144 14 H 2.179283 1.121010 3.681650 3.473255 2.504507 15 H 2.708181 2.416384 1.070000 2.130995 3.225174 16 H 2.131041 1.070000 2.416384 2.707726 2.486948 6 7 8 9 10 6 H 0.000000 7 C 3.936067 0.000000 8 H 4.892305 1.119822 0.000000 9 H 4.405298 1.119817 1.805782 0.000000 10 C 3.462920 1.522945 2.180404 2.180433 0.000000 11 H 4.319252 2.180440 2.298341 2.922556 1.119814 12 H 3.757145 2.180412 2.923190 2.298343 1.119820 13 H 2.504911 3.473274 4.160313 4.161197 2.179314 14 H 4.160317 2.179301 2.504934 2.504535 3.473259 15 H 2.486436 2.707711 3.223592 3.680302 2.131022 16 H 3.223639 2.130983 2.486396 3.054650 2.708170 11 12 13 14 15 11 H 0.000000 12 H 1.805762 0.000000 13 H 2.504538 2.504934 0.000000 14 H 4.161194 4.160309 4.802668 0.000000 15 H 2.486970 3.054644 1.793616 3.467140 0.000000 16 H 3.225213 3.680145 3.467136 1.793632 1.833140 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 1.272454 0.762172 -0.385807 2 6 0 0.084548 1.280351 0.420268 3 6 0 0.086003 -1.280288 0.420271 4 6 0 1.273759 -0.760775 -0.385161 5 1 0 2.223672 1.150864 0.059271 6 1 0 2.225217 -1.147465 0.061154 7 6 0 -1.207026 0.760770 -0.205244 8 1 0 -2.084093 1.147484 0.373727 9 1 0 -1.297525 1.148888 -1.251745 10 6 0 -1.205822 -0.762174 -0.205934 11 1 0 -2.082851 -1.150857 0.371761 12 1 0 -1.294643 -1.149453 -1.252894 13 1 0 0.086649 -2.401306 0.420304 14 1 0 0.083929 2.401361 0.420258 15 1 0 0.158365 -0.916496 1.423923 16 1 0 0.157790 0.916644 1.423888 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8102586 4.4803111 2.7363876 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6310071096 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=883512. SCF Done: E(RAM1) = 0.109462780999 A.U. after 12 cycles Convg = 0.5818D-08 -V/T = 1.0051 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 48 RMS=1.47D-02 Max=1.09D-01 AX will form 48 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 48 RMS=2.27D-03 Max=1.32D-02 LinEq1: Iter= 2 NonCon= 48 RMS=5.37D-04 Max=6.82D-03 LinEq1: Iter= 3 NonCon= 48 RMS=9.30D-05 Max=9.35D-04 LinEq1: Iter= 4 NonCon= 46 RMS=1.38D-05 Max=8.52D-05 LinEq1: Iter= 5 NonCon= 14 RMS=1.63D-06 Max=1.26D-05 LinEq1: Iter= 6 NonCon= 0 RMS=2.37D-07 Max=1.70D-06 Linear equations converged to 1.000D-06 1.000D-05 after 6 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 -- -1.42077 -1.13267 -1.12245 -0.87164 -0.82564 Alpha occ. eigenvalues -- -0.65945 -0.61317 -0.60883 -0.52448 -0.49464 Alpha occ. eigenvalues -- -0.48276 -0.47534 -0.47283 -0.42388 -0.42251 Alpha occ. eigenvalues -- -0.39930 -0.32426 Alpha virt. eigenvalues -- -0.01262 0.13644 0.13958 0.14264 0.15475 Alpha virt. eigenvalues -- 0.15559 0.16126 0.16582 0.17042 0.17189 Alpha virt. eigenvalues -- 0.17504 0.17714 0.18389 0.18848 0.19431 Alpha virt. eigenvalues -- 0.19682 0.19726 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.175280 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.136658 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.136716 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.175303 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.870922 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.870846 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.157376 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.924696 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.909392 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.157378 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.924681 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.909386 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.915371 0.000000 0.000000 0.000000 14 H 0.000000 0.915372 0.000000 0.000000 15 H 0.000000 0.000000 0.910312 0.000000 16 H 0.000000 0.000000 0.000000 0.910311 Mulliken atomic charges: 1 1 C -0.175280 2 C -0.136658 3 C -0.136716 4 C -0.175303 5 H 0.129078 6 H 0.129154 7 C -0.157376 8 H 0.075304 9 H 0.090608 10 C -0.157378 11 H 0.075319 12 H 0.090614 13 H 0.084629 14 H 0.084628 15 H 0.089688 16 H 0.089689 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.046201 2 C 0.037658 3 C 0.037601 4 C -0.046149 7 C 0.008536 10 C 0.008556 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.175280 2 C -0.136658 3 C -0.136716 4 C -0.175303 5 H 0.129078 6 H 0.129154 7 C -0.157376 8 H 0.075304 9 H 0.090608 10 C -0.157378 11 H 0.075319 12 H 0.090614 13 H 0.084629 14 H 0.084628 15 H 0.089688 16 H 0.089689 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.046201 2 C 0.037658 3 C 0.037601 4 C -0.046149 5 H 0.000000 6 H 0.000000 7 C 0.008536 8 H 0.000000 9 H 0.000000 10 C 0.008556 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0892 Y= 0.0006 Z= 1.6122 Tot= 1.6147 N-N= 1.456310071096D+02 E-N=-2.470212061341D+02 KE=-2.147265379868D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 28.894 -0.023 57.529 -1.435 -0.014 26.401 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 -0.003796494 0.152950702 0.060888698 2 6 -0.036921211 -0.036146751 -0.066844456 3 6 -0.051541766 0.004193783 -0.066769087 4 6 0.094993914 -0.120046503 0.060644680 5 1 -0.014593994 -0.014733160 -0.031314057 6 1 -0.020699740 0.002014986 -0.031306994 7 6 0.001224671 0.001027617 0.003462313 8 1 0.000040493 0.000095896 -0.000116459 9 1 0.000131413 0.000189332 0.000299567 10 6 0.001587889 -0.000006337 0.003459270 11 1 0.000095671 -0.000051228 -0.000111513 12 1 0.000222766 -0.000059249 0.000296178 13 1 0.000720771 -0.000085440 0.000270403 14 1 0.000501052 0.000522415 0.000272919 15 1 0.015679392 0.000508386 0.033429826 16 1 0.012355171 0.009625552 0.033438710 ------------------------------------------------------------------- Cartesian Forces: Max 0.152950702 RMS 0.039285202 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.116940287 RMS 0.016973624 Search for a saddle point. Step number 1 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00141 0.00975 0.01505 0.02013 0.02582 Eigenvalues --- 0.03484 0.03736 0.03851 0.04057 0.04059 Eigenvalues --- 0.04582 0.05175 0.05287 0.06963 0.07307 Eigenvalues --- 0.07388 0.07475 0.08004 0.08076 0.08273 Eigenvalues --- 0.08889 0.09593 0.10508 0.17435 0.19123 Eigenvalues --- 0.22360 0.28891 0.29141 0.31683 0.32247 Eigenvalues --- 0.32372 0.32422 0.33207 0.33671 0.34147 Eigenvalues --- 0.34699 0.38147 0.38179 0.39319 0.43089 Eigenvalues --- 0.43580 0.53250 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D38 1 0.26583 0.25505 0.25503 0.24424 0.23669 D36 D37 D41 D35 D17 1 0.23666 0.22588 0.22588 0.20751 -0.17333 RFO step: Lambda0=1.406236880D-03 Lambda=-9.96452045D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.017 Iteration 1 RMS(Cart)= 0.11236002 RMS(Int)= 0.14570754 Iteration 2 RMS(Cart)= 0.10013914 RMS(Int)= 0.05065328 Iteration 3 RMS(Cart)= 0.04771810 RMS(Int)= 0.00862711 Iteration 4 RMS(Cart)= 0.00182797 RMS(Int)= 0.00844364 Iteration 5 RMS(Cart)= 0.00000261 RMS(Int)= 0.00844364 Iteration 6 RMS(Cart)= 0.00000002 RMS(Int)= 0.00844364 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88416 -0.02138 0.00000 -0.00221 -0.00226 2.88190 R2 2.87795 -0.11694 0.00000 -0.00633 -0.00510 2.87286 R3 2.11615 -0.01317 0.00000 0.00532 0.00532 2.12147 R4 2.88417 -0.00317 0.00000 0.00917 0.00769 2.89186 R5 2.11840 -0.00032 0.00000 0.00258 0.00258 2.12099 R6 2.02201 0.03589 0.00000 0.00464 0.00464 2.02664 R7 2.88416 -0.02138 0.00000 0.00085 0.00189 2.88605 R8 2.88416 -0.00318 0.00000 -0.00939 -0.00890 2.87526 R9 2.11842 -0.00033 0.00000 -0.00273 -0.00273 2.11569 R10 2.02201 0.03589 0.00000 -0.00206 -0.00206 2.01995 R11 2.11615 -0.01317 0.00000 -0.00617 -0.00617 2.10998 R12 2.11616 0.00004 0.00000 0.00241 0.00241 2.11857 R13 2.11615 -0.00038 0.00000 -0.00846 -0.00846 2.10769 R14 2.87795 -0.00379 0.00000 -0.00010 -0.00133 2.87662 R15 2.11614 0.00004 0.00000 -0.00250 -0.00250 2.11364 R16 2.11615 -0.00037 0.00000 0.00858 0.00858 2.12474 A1 1.91767 0.02173 0.00000 0.03155 0.02884 1.94650 A2 1.91068 0.01398 0.00000 -0.03119 -0.03086 1.87982 A3 1.92432 -0.00038 0.00000 -0.01400 -0.00447 1.91985 A4 1.90352 -0.00731 0.00000 0.08215 0.06528 1.96880 A5 1.91765 0.01183 0.00000 -0.02396 -0.02270 1.89495 A6 1.90361 -0.00857 0.00000 -0.01841 -0.01014 1.89347 A7 1.91767 -0.00263 0.00000 -0.00526 0.00737 1.92504 A8 1.90352 0.01030 0.00000 -0.03090 -0.03469 1.86884 A9 1.91767 -0.00372 0.00000 -0.00312 -0.00570 1.91197 A10 1.90353 -0.00734 0.00000 -0.08229 -0.09577 1.80776 A11 1.91767 0.01184 0.00000 0.02563 0.02765 1.94532 A12 1.90355 -0.00855 0.00000 0.01671 0.02226 1.92581 A13 1.91768 -0.00263 0.00000 0.00486 0.01682 1.93450 A14 1.90358 0.01031 0.00000 0.03185 0.02690 1.93048 A15 1.91763 -0.00372 0.00000 0.00275 0.00019 1.91782 A16 1.91766 0.02172 0.00000 -0.02858 -0.03625 1.88141 A17 1.92433 -0.00038 0.00000 0.01683 0.02720 1.95152 A18 1.91065 0.01398 0.00000 0.03372 0.03596 1.94661 A19 1.91064 0.00022 0.00000 -0.03611 -0.02942 1.88122 A20 1.91071 0.00074 0.00000 0.04257 0.05573 1.96644 A21 1.91766 -0.00143 0.00000 -0.03610 -0.07035 1.84731 A22 1.87568 -0.00025 0.00000 0.01112 0.00608 1.88176 A23 1.92430 0.01015 0.00000 -0.00214 0.00176 1.92607 A24 1.92435 -0.00939 0.00000 0.02179 0.03557 1.95992 A25 1.91767 -0.00139 0.00000 0.03646 -0.00063 1.91704 A26 1.91071 0.00021 0.00000 0.03628 0.04922 1.95994 A27 1.91063 0.00072 0.00000 -0.04286 -0.03417 1.87646 A28 1.92436 0.01014 0.00000 0.00334 0.01237 1.93673 A29 1.92431 -0.00940 0.00000 -0.02331 -0.01222 1.91210 A30 1.87566 -0.00024 0.00000 -0.01106 -0.01628 1.85937 D1 -1.03920 0.00705 0.00000 -0.05388 -0.03530 -1.07451 D2 3.14105 0.00756 0.00000 -0.08388 -0.07151 3.06953 D3 1.03806 0.01020 0.00000 -0.05386 -0.04515 0.99291 D4 3.12833 -0.01513 0.00000 -0.03665 -0.02780 3.10053 D5 1.02539 -0.01462 0.00000 -0.06665 -0.06401 0.96138 D6 -1.07759 -0.01199 0.00000 -0.03664 -0.03765 -1.11524 D7 0.00091 -0.00001 0.00000 0.15941 0.15943 0.16035 D8 -2.10649 -0.03115 0.00000 0.12513 0.12121 -1.98528 D9 2.10836 0.03113 0.00000 0.13201 0.13657 2.24493 D10 0.00095 -0.00001 0.00000 0.09773 0.09835 0.09930 D11 -3.12947 -0.00946 0.00000 -0.40946 -0.41217 2.74154 D12 -1.07758 -0.00919 0.00000 -0.39223 -0.39008 -1.46766 D13 1.03812 -0.02125 0.00000 -0.36099 -0.35753 0.68059 D14 -1.02655 -0.00109 0.00000 -0.39094 -0.39289 -1.41944 D15 1.02534 -0.00083 0.00000 -0.37371 -0.37080 0.65454 D16 3.14104 -0.01288 0.00000 -0.34246 -0.33824 2.80280 D17 1.07640 -0.00085 0.00000 -0.41726 -0.41661 0.65979 D18 3.12829 -0.00059 0.00000 -0.40003 -0.39452 2.73377 D19 -1.03920 -0.01264 0.00000 -0.36878 -0.36196 -1.40116 D20 1.03811 -0.00703 0.00000 -0.05662 -0.07478 0.96333 D21 -3.12944 0.01515 0.00000 -0.03240 -0.04178 3.11196 D22 3.14108 -0.00756 0.00000 -0.08619 -0.09698 3.04410 D23 -1.02647 0.01462 0.00000 -0.06197 -0.06398 -1.09045 D24 -1.03919 -0.01018 0.00000 -0.05667 -0.06405 -1.10324 D25 1.07644 0.01200 0.00000 -0.03245 -0.03105 1.04539 D26 -1.03920 0.02125 0.00000 -0.35682 -0.35494 -1.39414 D27 3.12827 0.00945 0.00000 -0.40713 -0.40328 2.72499 D28 1.07641 0.00919 0.00000 -0.38990 -0.39114 0.68527 D29 3.14103 0.01289 0.00000 -0.34000 -0.34017 2.80086 D30 1.02531 0.00109 0.00000 -0.39031 -0.38851 0.63680 D31 -1.02654 0.00083 0.00000 -0.37308 -0.37637 -1.40292 D32 1.03808 0.01265 0.00000 -0.36621 -0.36889 0.66919 D33 -1.07764 0.00085 0.00000 -0.41652 -0.41723 -1.49487 D34 -3.12949 0.00059 0.00000 -0.39929 -0.40509 2.74860 D35 0.00090 0.00000 0.00000 0.49912 0.49323 0.49413 D36 2.10841 0.00585 0.00000 0.56987 0.56323 2.67164 D37 -2.10647 0.00601 0.00000 0.54384 0.54320 -1.56328 D38 -2.10647 -0.00586 0.00000 0.56864 0.56980 -1.53667 D39 0.00104 0.00000 0.00000 0.63940 0.63980 0.64084 D40 2.06934 0.00016 0.00000 0.61336 0.61977 2.68910 D41 2.10839 -0.00602 0.00000 0.54274 0.53812 2.64651 D42 -2.06728 -0.00017 0.00000 0.61349 0.60812 -1.45916 D43 0.00102 0.00000 0.00000 0.58746 0.58808 0.58910 Item Value Threshold Converged? Maximum Force 0.116940 0.000450 NO RMS Force 0.016974 0.000300 NO Maximum Displacement 0.986125 0.001800 NO RMS Displacement 0.242821 0.001200 NO Predicted change in Energy= 2.344115D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568117 2.455219 -0.109609 2 6 0 -0.049719 2.318525 -0.070677 3 6 0 -0.754580 4.773728 0.050234 4 6 0 -2.003951 3.896700 0.098579 5 1 0 -1.990371 1.805315 0.702571 6 1 0 -2.559711 4.027665 1.058095 7 6 0 0.646250 3.117872 -1.174537 8 1 0 1.699086 3.314368 -0.843195 9 1 0 0.690573 2.565522 -2.142487 10 6 0 -0.125098 4.425089 -1.290373 11 1 0 0.531234 5.244178 -1.676817 12 1 0 -0.959132 4.305224 -2.034826 13 1 0 -1.015664 5.861438 0.096794 14 1 0 0.213494 1.230545 -0.152831 15 1 0 -0.093890 4.523783 0.852474 16 1 0 0.302441 2.703136 0.866455 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525035 0.000000 3 C 2.462291 2.557239 0.000000 4 C 1.520251 2.517599 1.527233 0.000000 5 H 1.122636 2.151146 3.280884 2.176898 0.000000 6 H 2.195308 3.239651 2.197928 1.116553 2.321504 7 C 2.544917 1.530306 2.490833 3.041540 3.492580 8 H 3.457008 2.155646 2.991392 3.865039 4.275363 9 H 3.040796 2.213919 3.431132 3.748983 3.982428 10 C 2.712360 2.435355 1.521520 2.395510 3.783423 11 H 3.826448 3.387718 2.203939 3.375631 4.883212 12 H 2.738584 2.938007 2.146815 2.410384 3.847901 13 H 3.456897 3.676048 1.119574 2.199297 4.215348 14 H 2.162367 1.122377 3.678661 3.476873 2.432919 15 H 2.716230 2.391091 1.068912 2.147073 3.318009 16 H 2.124417 1.072454 2.463912 2.708075 2.467778 6 7 8 9 10 6 H 0.000000 7 C 4.011303 0.000000 8 H 4.718161 1.121098 0.000000 9 H 4.790191 1.115339 1.807215 0.000000 10 C 3.405963 1.522240 2.182044 2.202138 0.000000 11 H 4.302742 2.187851 2.404780 2.723497 1.118489 12 H 3.493572 2.174202 3.076996 2.399934 1.124362 13 H 2.582809 3.450420 3.839403 4.334592 2.186421 14 H 4.120786 2.189329 2.650642 2.443051 3.407896 15 H 2.523625 2.575493 2.748224 3.663326 2.145345 16 H 3.159590 2.110891 2.290661 3.036991 2.792815 11 12 13 14 15 11 H 0.000000 12 H 1.797498 0.000000 13 H 2.433023 2.639849 0.000000 14 H 4.304966 3.790858 4.797740 0.000000 15 H 2.703157 3.022071 1.791659 3.456954 0.000000 16 H 3.602426 3.546221 3.507798 1.793148 1.863337 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.814384 1.148415 -0.455157 2 6 0 -0.474395 1.203155 0.358344 3 6 0 0.589105 -1.119417 0.477080 4 6 0 1.526766 -0.183474 -0.282686 5 1 0 1.475217 1.985518 -0.104630 6 1 0 2.504094 -0.066073 0.244324 7 6 0 -1.489798 0.140152 -0.066885 8 1 0 -2.181468 -0.037833 0.797276 9 1 0 -2.107856 0.460327 -0.938363 10 6 0 -0.679247 -1.113780 -0.363321 11 1 0 -1.295162 -2.034436 -0.208211 12 1 0 -0.369050 -1.114641 -1.444047 13 1 0 1.013371 -2.152855 0.550903 14 1 0 -0.918502 2.228830 0.255927 15 1 0 0.393849 -0.735842 1.455506 16 1 0 -0.235386 1.016701 1.387066 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9506440 4.4282699 2.7867710 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.0176072066 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=883512. SCF Done: E(RAM1) = 0.112979907484 A.U. after 14 cycles Convg = 0.5152D-08 -V/T = 1.0053 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001266036 0.135726388 0.086490345 2 6 -0.030995342 -0.031680751 -0.069917924 3 6 -0.058413892 0.012227158 -0.058146025 4 6 0.092543138 -0.128946716 0.040166070 5 1 -0.014953198 -0.008108632 -0.032539226 6 1 -0.022807531 0.006042149 -0.029500068 7 6 -0.007824837 0.003254939 0.011891871 8 1 0.000748938 0.000471553 -0.002615141 9 1 -0.002727653 0.000437184 0.000462023 10 6 0.012511067 0.006603225 -0.012955605 11 1 0.001416470 -0.000171521 0.002747952 12 1 0.002632969 0.000194788 -0.002624734 13 1 -0.000170023 -0.000694794 0.000251011 14 1 0.001481372 0.000994363 -0.000140634 15 1 0.018736636 -0.001475255 0.031454313 16 1 0.009087921 0.005125922 0.034975773 ------------------------------------------------------------------- Cartesian Forces: Max 0.135726388 RMS 0.038884970 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.112793569 RMS 0.016669550 Search for a saddle point. Step number 2 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- 0.00206 0.00975 0.01507 0.02015 0.02580 Eigenvalues --- 0.03475 0.03729 0.03848 0.04031 0.04057 Eigenvalues --- 0.04579 0.05169 0.05240 0.06949 0.07301 Eigenvalues --- 0.07377 0.07461 0.07979 0.08064 0.08268 Eigenvalues --- 0.08877 0.09538 0.10486 0.17128 0.18692 Eigenvalues --- 0.22284 0.28606 0.28932 0.31641 0.32236 Eigenvalues --- 0.32360 0.32422 0.33199 0.33645 0.34121 Eigenvalues --- 0.34652 0.38009 0.38086 0.38906 0.43009 Eigenvalues --- 0.43201 0.53185 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D38 1 0.26562 0.25661 0.24972 0.24071 0.23865 D36 D41 D37 D35 D11 1 0.22577 0.22275 0.21676 0.19880 -0.18507 RFO step: Lambda0=6.680778942D-03 Lambda=-9.88390171D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.630 Iteration 1 RMS(Cart)= 0.08725631 RMS(Int)= 0.00610350 Iteration 2 RMS(Cart)= 0.00749295 RMS(Int)= 0.00166263 Iteration 3 RMS(Cart)= 0.00002021 RMS(Int)= 0.00166253 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00166253 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88190 -0.01782 0.00000 -0.01965 -0.01920 2.86270 R2 2.87286 -0.11279 0.00000 -0.22406 -0.22295 2.64991 R3 2.12147 -0.01322 0.00000 -0.01383 -0.01383 2.10764 R4 2.89186 0.00239 0.00000 0.00414 0.00260 2.89446 R5 2.12099 -0.00061 0.00000 -0.00315 -0.00315 2.11783 R6 2.02664 0.03539 0.00000 0.04717 0.04717 2.07382 R7 2.88605 -0.01735 0.00000 -0.02031 -0.01959 2.86647 R8 2.87526 0.00338 0.00000 0.00439 0.00514 2.88040 R9 2.11569 -0.00062 0.00000 -0.00505 -0.00505 2.11063 R10 2.01995 0.03553 0.00000 0.04631 0.04631 2.06626 R11 2.10998 -0.01329 0.00000 -0.01771 -0.01771 2.09227 R12 2.11857 0.00001 0.00000 -0.00019 -0.00019 2.11838 R13 2.10769 -0.00073 0.00000 -0.00201 -0.00201 2.10568 R14 2.87662 -0.00553 0.00000 -0.00900 -0.01039 2.86622 R15 2.11364 -0.00024 0.00000 -0.00359 -0.00359 2.11004 R16 2.12474 -0.00024 0.00000 0.00559 0.00559 2.13033 A1 1.94650 0.02113 0.00000 0.06585 0.06414 2.01064 A2 1.87982 0.01324 0.00000 0.03110 0.02492 1.90474 A3 1.91985 0.00096 0.00000 0.05080 0.04731 1.96716 A4 1.96880 -0.00456 0.00000 0.02371 0.02166 1.99046 A5 1.89495 0.01153 0.00000 0.02034 0.02021 1.91517 A6 1.89347 -0.01078 0.00000 -0.04066 -0.03950 1.85397 A7 1.92504 -0.00276 0.00000 -0.00450 -0.00327 1.92177 A8 1.86884 0.00927 0.00000 0.00300 0.00248 1.87132 A9 1.91197 -0.00312 0.00000 -0.00363 -0.00374 1.90823 A10 1.80776 -0.00454 0.00000 -0.01755 -0.01852 1.78924 A11 1.94532 0.01188 0.00000 0.04290 0.04335 1.98867 A12 1.92581 -0.01045 0.00000 -0.03903 -0.03858 1.88723 A13 1.93450 -0.00297 0.00000 -0.00241 -0.00211 1.93239 A14 1.93048 0.00957 0.00000 0.01961 0.01930 1.94978 A15 1.91782 -0.00336 0.00000 -0.00395 -0.00381 1.91401 A16 1.88141 0.02164 0.00000 0.04167 0.03936 1.92077 A17 1.95152 -0.00107 0.00000 0.05434 0.04861 2.00014 A18 1.94661 0.01464 0.00000 0.05808 0.05397 2.00058 A19 1.88122 -0.00003 0.00000 -0.00810 -0.00664 1.87458 A20 1.96644 0.00166 0.00000 0.01709 0.01900 1.98544 A21 1.84731 -0.00048 0.00000 -0.01841 -0.02408 1.82322 A22 1.88176 -0.00005 0.00000 0.00369 0.00276 1.88452 A23 1.92607 0.01020 0.00000 0.01869 0.01957 1.94563 A24 1.95992 -0.01059 0.00000 -0.01249 -0.01010 1.94982 A25 1.91704 -0.00084 0.00000 0.00392 -0.00034 1.91670 A26 1.95994 -0.00012 0.00000 0.01544 0.01637 1.97631 A27 1.87646 0.00147 0.00000 -0.00695 -0.00660 1.86985 A28 1.93673 0.01034 0.00000 0.03137 0.03236 1.96909 A29 1.91210 -0.01161 0.00000 -0.04246 -0.04151 1.87059 A30 1.85937 0.00004 0.00000 -0.00482 -0.00496 1.85441 D1 -1.07451 0.00992 0.00000 0.05800 0.06123 -1.01327 D2 3.06953 0.00825 0.00000 0.03339 0.03521 3.10475 D3 0.99291 0.01157 0.00000 0.04933 0.05098 1.04390 D4 3.10053 -0.01267 0.00000 -0.06485 -0.06367 3.03686 D5 0.96138 -0.01434 0.00000 -0.08945 -0.08969 0.87169 D6 -1.11524 -0.01102 0.00000 -0.07351 -0.07392 -1.18916 D7 0.16035 0.00187 0.00000 0.05602 0.05761 0.21796 D8 -1.98528 -0.03061 0.00000 -0.08021 -0.08167 -2.06696 D9 2.24493 0.03260 0.00000 0.17055 0.17445 2.41938 D10 0.09930 0.00012 0.00000 0.03432 0.03516 0.13446 D11 2.74154 -0.01031 0.00000 -0.18535 -0.18574 2.55580 D12 -1.46766 -0.00939 0.00000 -0.17589 -0.17530 -1.64297 D13 0.68059 -0.02188 0.00000 -0.19356 -0.19294 0.48765 D14 -1.41944 -0.00061 0.00000 -0.14599 -0.14634 -1.56577 D15 0.65454 0.00030 0.00000 -0.13652 -0.13590 0.51865 D16 2.80280 -0.01219 0.00000 -0.15420 -0.15354 2.64926 D17 0.65979 -0.00039 0.00000 -0.15108 -0.15118 0.50861 D18 2.73377 0.00052 0.00000 -0.14162 -0.14074 2.59303 D19 -1.40116 -0.01197 0.00000 -0.15929 -0.15838 -1.55954 D20 0.96333 -0.00753 0.00000 -0.08257 -0.08359 0.87974 D21 3.11196 0.01522 0.00000 0.05097 0.05245 -3.11877 D22 3.04410 -0.00781 0.00000 -0.07440 -0.07566 2.96844 D23 -1.09045 0.01494 0.00000 0.05915 0.06038 -1.03007 D24 -1.10324 -0.01123 0.00000 -0.07724 -0.07878 -1.18202 D25 1.04539 0.01152 0.00000 0.05630 0.05727 1.10266 D26 -1.39414 0.02404 0.00000 -0.02056 -0.02027 -1.41441 D27 2.72499 0.01136 0.00000 -0.07504 -0.07473 2.65026 D28 0.68527 0.01047 0.00000 -0.07353 -0.07372 0.61154 D29 2.80086 0.01412 0.00000 -0.05984 -0.05959 2.74127 D30 0.63680 0.00144 0.00000 -0.11432 -0.11405 0.52275 D31 -1.40292 0.00056 0.00000 -0.11281 -0.11305 -1.51596 D32 0.66919 0.01385 0.00000 -0.06664 -0.06664 0.60255 D33 -1.49487 0.00117 0.00000 -0.12111 -0.12110 -1.61597 D34 2.74860 0.00028 0.00000 -0.11960 -0.12010 2.62850 D35 0.49413 -0.00264 0.00000 0.14896 0.14794 0.64208 D36 2.67164 0.00390 0.00000 0.19369 0.19299 2.86463 D37 -1.56328 0.00299 0.00000 0.18041 0.17986 -1.38341 D38 -1.53667 -0.00745 0.00000 0.15936 0.15964 -1.37703 D39 0.64084 -0.00091 0.00000 0.20409 0.20469 0.84552 D40 2.68910 -0.00182 0.00000 0.19081 0.19156 2.88066 D41 2.64651 -0.00735 0.00000 0.15009 0.14939 2.79590 D42 -1.45916 -0.00082 0.00000 0.19482 0.19444 -1.26472 D43 0.58910 -0.00172 0.00000 0.18154 0.18131 0.77042 Item Value Threshold Converged? Maximum Force 0.112794 0.000450 NO RMS Force 0.016670 0.000300 NO Maximum Displacement 0.312343 0.001800 NO RMS Displacement 0.087772 0.001200 NO Predicted change in Energy=-4.762723D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.563087 2.556940 -0.081010 2 6 0 -0.069587 2.304682 -0.106817 3 6 0 -0.735688 4.798424 0.049584 4 6 0 -1.940215 3.884221 0.168914 5 1 0 -2.043967 1.833643 0.618649 6 1 0 -2.538957 4.027753 1.089109 7 6 0 0.686858 3.141444 -1.143000 8 1 0 1.697286 3.371303 -0.715408 9 1 0 0.835897 2.621828 -2.117370 10 6 0 -0.148985 4.397459 -1.298864 11 1 0 0.404477 5.226248 -1.802407 12 1 0 -1.014159 4.139939 -1.974148 13 1 0 -0.989140 5.886109 0.062512 14 1 0 0.127094 1.214154 -0.274307 15 1 0 -0.052385 4.570036 0.872076 16 1 0 0.307403 2.594126 0.882337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.514873 0.000000 3 C 2.392884 2.585904 0.000000 4 C 1.402270 2.463782 1.516869 0.000000 5 H 1.115315 2.155540 3.290190 2.101879 0.000000 6 H 2.117732 3.239907 2.219532 1.107181 2.297926 7 C 2.555723 1.531684 2.488268 3.028919 3.503021 8 H 3.419894 2.151722 2.922542 3.778429 4.259234 9 H 3.147395 2.227736 3.450092 3.811500 4.049772 10 C 2.621138 2.409772 1.524239 2.371981 3.720345 11 H 3.736271 3.411058 2.216502 3.344357 4.833855 12 H 2.528078 2.783399 2.146308 2.348551 3.619683 13 H 3.381328 3.701469 1.116899 2.218879 4.224267 14 H 2.167291 1.120709 3.700850 3.405800 2.427889 15 H 2.691310 2.467865 1.093416 2.128070 3.393887 16 H 2.104318 1.097417 2.576907 2.687956 2.485318 6 7 8 9 10 6 H 0.000000 7 C 4.021658 0.000000 8 H 4.651125 1.120996 0.000000 9 H 4.862897 1.114276 1.808092 0.000000 10 C 3.398685 1.516741 2.191377 2.189249 0.000000 11 H 4.296633 2.204760 2.508734 2.658633 1.116587 12 H 3.423615 2.140388 3.086610 2.397474 1.127320 13 H 2.628558 3.434446 3.761156 4.328761 2.185243 14 H 4.108902 2.186872 2.704323 2.425042 3.355499 15 H 2.554254 2.578350 2.649229 3.677138 2.179931 16 H 3.193714 2.132025 2.255785 3.046032 2.866695 11 12 13 14 15 11 H 0.000000 12 H 1.795018 0.000000 13 H 2.419816 2.682857 0.000000 14 H 4.302201 3.571014 4.815246 0.000000 15 H 2.791451 3.034961 1.806918 3.550825 0.000000 16 H 3.761029 3.506504 3.631844 1.809602 2.008426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.810476 1.086836 -0.431894 2 6 0 -0.503141 1.204638 0.313340 3 6 0 0.612374 -1.123465 0.463214 4 6 0 1.508213 -0.112006 -0.226216 5 1 0 1.432292 1.988496 -0.221464 6 1 0 2.507279 0.009536 0.235246 7 6 0 -1.506020 0.093028 -0.010099 8 1 0 -2.090977 -0.112981 0.923720 9 1 0 -2.227667 0.360051 -0.816037 10 6 0 -0.644414 -1.093200 -0.398686 11 1 0 -1.206811 -2.057784 -0.391473 12 1 0 -0.312939 -0.929260 -1.463627 13 1 0 1.039622 -2.154658 0.502766 14 1 0 -0.962214 2.207527 0.114708 15 1 0 0.415518 -0.767565 1.478173 16 1 0 -0.259030 1.121649 1.380038 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1137937 4.4593422 2.8293306 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.6601039304 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=883512. SCF Done: E(RAM1) = 0.681481888276E-01 A.U. after 12 cycles Convg = 0.4617D-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 0.009432270 0.047445059 0.070208432 2 6 -0.015854550 -0.022421970 -0.049439892 3 6 -0.037945035 0.010593219 -0.039468694 4 6 0.057590244 -0.054451870 0.038072529 5 1 -0.012513636 -0.009311579 -0.027118794 6 1 -0.022876467 0.010937500 -0.022976037 7 6 -0.008731562 0.002672847 0.014082392 8 1 0.000858833 0.001539451 -0.003468451 9 1 -0.002526138 -0.001364123 0.000507691 10 6 0.011635828 0.010211775 -0.015310413 11 1 0.003381233 -0.000194369 0.004183920 12 1 0.002179878 0.003380875 -0.004751440 13 1 -0.002005371 -0.001192353 0.000995067 14 1 0.000703906 0.000640305 0.000282890 15 1 0.011448950 0.002196097 0.015572376 16 1 0.005221620 -0.000680865 0.018628425 ------------------------------------------------------------------- Cartesian Forces: Max 0.070208432 RMS 0.022851843 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.030220105 RMS 0.008926184 Search for a saddle point. Step number 3 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 ITU= 0 0 0 Eigenvalues --- -0.00647 0.00993 0.01509 0.02141 0.02577 Eigenvalues --- 0.03462 0.03723 0.03848 0.04006 0.04082 Eigenvalues --- 0.04571 0.05155 0.05204 0.06987 0.07291 Eigenvalues --- 0.07445 0.07467 0.07967 0.08037 0.08073 Eigenvalues --- 0.08913 0.09494 0.10440 0.16839 0.18411 Eigenvalues --- 0.22921 0.28391 0.29201 0.31796 0.32222 Eigenvalues --- 0.32350 0.32426 0.33226 0.33631 0.34078 Eigenvalues --- 0.34617 0.38021 0.38258 0.38618 0.42954 Eigenvalues --- 0.43044 0.53620 Eigenvectors required to have negative eigenvalues: D39 D42 D40 D43 D38 1 -0.25457 -0.24783 -0.24702 -0.24029 -0.23295 D41 D36 D37 D11 D35 1 -0.22622 -0.21179 -0.20425 0.19234 -0.19018 RFO step: Lambda0=5.508095628D-03 Lambda=-5.29351921D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08812395 RMS(Int)= 0.01013635 Iteration 2 RMS(Cart)= 0.00984123 RMS(Int)= 0.00385495 Iteration 3 RMS(Cart)= 0.00014377 RMS(Int)= 0.00385220 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00385220 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86270 -0.00670 0.00000 -0.03405 -0.03352 2.82917 R2 2.64991 -0.03022 0.00000 -0.06966 -0.06563 2.58428 R3 2.10764 -0.00558 0.00000 -0.02639 -0.02639 2.08125 R4 2.89446 0.00550 0.00000 0.00683 0.00441 2.89887 R5 2.11783 -0.00054 0.00000 -0.00391 -0.00391 2.11392 R6 2.07382 0.01840 0.00000 0.04895 0.04895 2.12277 R7 2.86647 -0.00485 0.00000 -0.02353 -0.02061 2.84586 R8 2.88040 0.00551 0.00000 0.00832 0.00681 2.88720 R9 2.11063 -0.00069 0.00000 -0.00554 -0.00554 2.10509 R10 2.06626 0.01841 0.00000 0.04828 0.04828 2.11454 R11 2.09227 -0.00531 0.00000 -0.02659 -0.02659 2.06568 R12 2.11838 -0.00023 0.00000 0.00214 0.00214 2.12051 R13 2.10568 -0.00015 0.00000 0.00041 0.00041 2.10609 R14 2.86622 0.00118 0.00000 -0.01721 -0.02031 2.84591 R15 2.11004 -0.00036 0.00000 -0.00583 -0.00583 2.10422 R16 2.13033 0.00040 0.00000 0.00697 0.00697 2.13730 A1 2.01064 0.01024 0.00000 0.04960 0.04217 2.05281 A2 1.90474 0.00780 0.00000 0.09077 0.07649 1.98123 A3 1.96716 0.00607 0.00000 0.09565 0.08017 2.04733 A4 1.99046 -0.00316 0.00000 0.03829 0.03448 2.02493 A5 1.91517 0.00717 0.00000 0.02433 0.02596 1.94113 A6 1.85397 -0.00641 0.00000 -0.04888 -0.04845 1.80552 A7 1.92177 0.00006 0.00000 -0.01129 -0.01178 1.90999 A8 1.87132 0.00421 0.00000 -0.00178 0.00015 1.87147 A9 1.90823 -0.00226 0.00000 -0.00398 -0.00425 1.90398 A10 1.78924 0.00166 0.00000 0.03769 0.03917 1.82841 A11 1.98867 0.00719 0.00000 0.03597 0.03544 2.02411 A12 1.88723 -0.00866 0.00000 -0.06310 -0.06351 1.82372 A13 1.93239 -0.00302 0.00000 -0.01373 -0.01557 1.91682 A14 1.94978 0.00468 0.00000 0.00324 0.00354 1.95332 A15 1.91401 -0.00154 0.00000 0.00092 0.00153 1.91554 A16 1.92077 0.01165 0.00000 0.03673 0.03212 1.95289 A17 2.00014 0.00273 0.00000 0.09584 0.07946 2.07959 A18 2.00058 0.00910 0.00000 0.09337 0.07716 2.07775 A19 1.87458 -0.00120 0.00000 -0.02083 -0.01940 1.85518 A20 1.98544 -0.00227 0.00000 0.00213 0.00551 1.99094 A21 1.82322 0.00743 0.00000 0.03665 0.02878 1.85201 A22 1.88452 0.00127 0.00000 0.00227 0.00087 1.88540 A23 1.94563 0.00401 0.00000 -0.00159 0.00148 1.94712 A24 1.94982 -0.00879 0.00000 -0.01846 -0.01702 1.93280 A25 1.91670 0.00022 0.00000 -0.02250 -0.02740 1.88930 A26 1.97631 -0.00107 0.00000 0.01812 0.02014 1.99645 A27 1.86985 0.00134 0.00000 0.00858 0.00777 1.87762 A28 1.96909 0.00706 0.00000 0.04633 0.04816 2.01725 A29 1.87059 -0.00827 0.00000 -0.04265 -0.04174 1.82885 A30 1.85441 -0.00010 0.00000 -0.01306 -0.01316 1.84125 D1 -1.01327 0.01362 0.00000 0.15178 0.15259 -0.86068 D2 3.10475 0.01026 0.00000 0.11953 0.11997 -3.05847 D3 1.04390 0.01280 0.00000 0.13903 0.13926 1.18315 D4 3.03686 -0.00971 0.00000 -0.09785 -0.09961 2.93725 D5 0.87169 -0.01308 0.00000 -0.13009 -0.13223 0.73946 D6 -1.18916 -0.01053 0.00000 -0.11060 -0.11295 -1.30210 D7 0.21796 0.00164 0.00000 0.02614 0.02517 0.24312 D8 -2.06696 -0.02432 0.00000 -0.22356 -0.22788 -2.29484 D9 2.41938 0.02679 0.00000 0.28105 0.28418 2.70356 D10 0.13446 0.00083 0.00000 0.03135 0.03113 0.16559 D11 2.55580 -0.00690 0.00000 -0.20889 -0.21035 2.34544 D12 -1.64297 -0.00751 0.00000 -0.21897 -0.21912 -1.86209 D13 0.48765 -0.01463 0.00000 -0.21562 -0.21704 0.27060 D14 -1.56577 0.00029 0.00000 -0.15723 -0.15852 -1.72429 D15 0.51865 -0.00032 0.00000 -0.16731 -0.16729 0.35136 D16 2.64926 -0.00744 0.00000 -0.16396 -0.16520 2.48406 D17 0.50861 0.00009 0.00000 -0.16933 -0.16997 0.33863 D18 2.59303 -0.00053 0.00000 -0.17942 -0.17874 2.41429 D19 -1.55954 -0.00765 0.00000 -0.17606 -0.17666 -1.73620 D20 0.87974 -0.00795 0.00000 -0.08075 -0.08266 0.79707 D21 -3.11877 0.01465 0.00000 0.17031 0.17133 -2.94744 D22 2.96844 -0.00688 0.00000 -0.05500 -0.05549 2.91295 D23 -1.03007 0.01572 0.00000 0.19606 0.19851 -0.83156 D24 -1.18202 -0.01038 0.00000 -0.07596 -0.07736 -1.25937 D25 1.10266 0.01222 0.00000 0.17510 0.17663 1.27930 D26 -1.41441 0.01872 0.00000 0.03444 0.03499 -1.37942 D27 2.65026 0.00992 0.00000 -0.02332 -0.02313 2.62713 D28 0.61154 0.00979 0.00000 -0.02298 -0.02350 0.58805 D29 2.74127 0.01077 0.00000 -0.02314 -0.02264 2.71863 D30 0.52275 0.00197 0.00000 -0.08090 -0.08075 0.44200 D31 -1.51596 0.00184 0.00000 -0.08056 -0.08113 -1.59709 D32 0.60255 0.01161 0.00000 -0.01680 -0.01603 0.58652 D33 -1.61597 0.00282 0.00000 -0.07456 -0.07414 -1.69011 D34 2.62850 0.00268 0.00000 -0.07422 -0.07451 2.55399 D35 0.64208 -0.00166 0.00000 0.12206 0.12077 0.76284 D36 2.86463 0.00256 0.00000 0.16399 0.16333 3.02797 D37 -1.38341 0.00120 0.00000 0.14717 0.14647 -1.23694 D38 -1.37703 -0.00633 0.00000 0.12674 0.12663 -1.25040 D39 0.84552 -0.00210 0.00000 0.16867 0.16920 1.01472 D40 2.88066 -0.00347 0.00000 0.15185 0.15233 3.03300 D41 2.79590 -0.00463 0.00000 0.13782 0.13621 2.93212 D42 -1.26472 -0.00041 0.00000 0.17974 0.17878 -1.08594 D43 0.77042 -0.00177 0.00000 0.16292 0.16192 0.93233 Item Value Threshold Converged? Maximum Force 0.030220 0.000450 NO RMS Force 0.008926 0.000300 NO Maximum Displacement 0.313851 0.001800 NO RMS Displacement 0.090678 0.001200 NO Predicted change in Energy=-3.571587D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.536874 2.587847 0.024690 2 6 0 -0.083956 2.267626 -0.142331 3 6 0 -0.725991 4.827569 0.028124 4 6 0 -1.873678 3.887242 0.286043 5 1 0 -2.101876 1.803545 0.552527 6 1 0 -2.563391 4.103968 1.105930 7 6 0 0.698782 3.173224 -1.101717 8 1 0 1.656339 3.433781 -0.577921 9 1 0 0.957021 2.691253 -2.072856 10 6 0 -0.160392 4.390290 -1.322130 11 1 0 0.309432 5.210204 -1.911110 12 1 0 -1.025061 4.022987 -1.951909 13 1 0 -0.980795 5.911581 -0.002160 14 1 0 0.063817 1.198372 -0.435941 15 1 0 -0.009347 4.630776 0.864650 16 1 0 0.338813 2.428043 0.885961 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.497133 0.000000 3 C 2.381994 2.644725 0.000000 4 C 1.367542 2.451482 1.505962 0.000000 5 H 1.101349 2.184079 3.363447 2.113027 0.000000 6 H 2.126368 3.328348 2.249733 1.093109 2.410643 7 C 2.570917 1.534017 2.458328 3.008862 3.529339 8 H 3.357879 2.139692 2.825851 3.662387 4.249678 9 H 3.260353 2.233836 3.436640 3.873971 4.127653 10 C 2.637693 2.429706 1.527842 2.403045 3.738308 11 H 3.746054 3.455734 2.231398 3.368038 4.846570 12 H 2.495701 2.691012 2.158083 2.397291 3.515345 13 H 3.370037 3.755312 1.113968 2.231199 4.294236 14 H 2.169109 1.118637 3.743023 3.391927 2.456325 15 H 2.685597 2.569835 1.118965 2.088866 3.531195 16 H 2.070151 1.123321 2.761778 2.717404 2.541288 6 7 8 9 10 6 H 0.000000 7 C 4.047439 0.000000 8 H 4.592453 1.122126 0.000000 9 H 4.949115 1.114493 1.809758 0.000000 10 C 3.428098 1.505991 2.183865 2.167701 0.000000 11 H 4.310382 2.226207 2.597543 2.605888 1.113504 12 H 3.423944 2.101561 3.070002 2.390982 1.131011 13 H 2.645739 3.395379 3.664078 4.291087 2.174789 14 H 4.209760 2.178642 2.748334 2.388723 3.320232 15 H 2.618947 2.548040 2.507652 3.650282 2.205143 16 H 3.358556 2.153076 2.211410 3.034149 2.995878 11 12 13 14 15 11 H 0.000000 12 H 1.786622 0.000000 13 H 2.408465 2.714823 0.000000 14 H 4.281501 3.385597 4.847032 0.000000 15 H 2.853454 3.055174 1.826343 3.671279 0.000000 16 H 3.945237 3.529519 3.829512 1.826236 2.230181 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.869845 1.051343 -0.375898 2 6 0 -0.474077 1.252265 0.252522 3 6 0 0.569592 -1.171670 0.425322 4 6 0 1.502638 -0.140126 -0.151967 5 1 0 1.491872 1.960188 -0.383159 6 1 0 2.549501 -0.136183 0.162595 7 6 0 -1.488259 0.119464 0.049032 8 1 0 -1.955549 -0.068633 1.051741 9 1 0 -2.303298 0.362906 -0.671067 10 6 0 -0.696118 -1.070645 -0.424426 11 1 0 -1.266461 -2.022716 -0.514768 12 1 0 -0.380187 -0.806539 -1.477812 13 1 0 0.942325 -2.221429 0.424637 14 1 0 -0.930047 2.222117 -0.068146 15 1 0 0.394449 -0.833251 1.477406 16 1 0 -0.244334 1.299752 1.351072 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0856976 4.4972665 2.7957876 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.5700254697 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=883512. SCF Done: E(RAM1) = 0.331295986615E-01 A.U. after 11 cycles Convg = 0.7952D-08 -V/T = 1.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005639760 0.017708474 0.043861376 2 6 -0.003186425 -0.011508853 -0.024333054 3 6 -0.019658274 0.005545611 -0.017676557 4 6 0.038204696 -0.023718418 0.019534612 5 1 -0.008230827 -0.006696796 -0.016708678 6 1 -0.017791835 0.009557835 -0.015264695 7 6 -0.002107914 -0.001830433 0.012434859 8 1 0.001866425 0.002074984 -0.004493722 9 1 -0.001844650 -0.003481901 0.000653828 10 6 -0.003258416 0.004452628 -0.007784183 11 1 0.006312568 0.000306566 0.005968808 12 1 -0.000122186 0.006415068 -0.003859004 13 1 -0.004356404 -0.001024037 0.002695108 14 1 -0.000552579 -0.000213845 0.000593660 15 1 0.005998649 0.006763731 0.001288507 16 1 0.003087411 -0.004350614 0.003089135 ------------------------------------------------------------------- Cartesian Forces: Max 0.043861376 RMS 0.012705350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015672449 RMS 0.005108498 Search for a saddle point. Step number 4 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.00105 0.00960 0.01467 0.02150 0.02562 Eigenvalues --- 0.03398 0.03715 0.03831 0.03984 0.04052 Eigenvalues --- 0.04484 0.05065 0.05167 0.06919 0.07261 Eigenvalues --- 0.07272 0.07438 0.07680 0.07974 0.08005 Eigenvalues --- 0.08873 0.09416 0.10430 0.16524 0.17891 Eigenvalues --- 0.22340 0.28168 0.29005 0.31744 0.32168 Eigenvalues --- 0.32337 0.32425 0.33207 0.33589 0.34005 Eigenvalues --- 0.34580 0.37795 0.37992 0.38422 0.42874 Eigenvalues --- 0.42921 0.53571 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D38 1 -0.23977 -0.23691 -0.23352 -0.23066 -0.22352 D36 D41 D37 D35 D11 1 -0.21968 -0.21727 -0.21682 -0.20343 0.19920 RFO step: Lambda0=7.366652063D-03 Lambda=-2.88603861D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10449185 RMS(Int)= 0.02100855 Iteration 2 RMS(Cart)= 0.02015931 RMS(Int)= 0.00328595 Iteration 3 RMS(Cart)= 0.00032803 RMS(Int)= 0.00327398 Iteration 4 RMS(Cart)= 0.00000025 RMS(Int)= 0.00327398 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82917 0.00251 0.00000 -0.00208 -0.00121 2.82796 R2 2.58428 -0.00535 0.00000 0.01149 0.01432 2.59860 R3 2.08125 0.00098 0.00000 -0.00347 -0.00347 2.07778 R4 2.89887 0.00261 0.00000 0.00505 0.00261 2.90148 R5 2.11392 -0.00002 0.00000 -0.00035 -0.00035 2.11357 R6 2.12277 0.00337 0.00000 0.01797 0.01797 2.14074 R7 2.84586 -0.00318 0.00000 -0.02576 -0.02374 2.82212 R8 2.88720 0.00032 0.00000 -0.00604 -0.00623 2.88097 R9 2.10509 -0.00007 0.00000 -0.00213 -0.00213 2.10296 R10 2.11454 0.00362 0.00000 0.01809 0.01809 2.13263 R11 2.06568 0.00167 0.00000 0.00238 0.00238 2.06806 R12 2.12051 -0.00002 0.00000 -0.00029 -0.00029 2.12023 R13 2.10609 0.00051 0.00000 0.00183 0.00183 2.10791 R14 2.84591 0.00899 0.00000 0.00989 0.00715 2.85306 R15 2.10422 -0.00027 0.00000 -0.00156 -0.00156 2.10266 R16 2.13730 0.00016 0.00000 0.00337 0.00337 2.14067 A1 2.05281 0.00676 0.00000 0.04548 0.03965 2.09246 A2 1.98123 0.00120 0.00000 0.05160 0.04150 2.02273 A3 2.04733 0.00270 0.00000 0.04697 0.03613 2.08346 A4 2.02493 -0.00659 0.00000 0.01084 0.00421 2.02914 A5 1.94113 0.00394 0.00000 -0.00235 -0.00101 1.94012 A6 1.80552 0.00024 0.00000 -0.00029 0.00231 1.80783 A7 1.90999 0.00260 0.00000 0.01137 0.01358 1.92356 A8 1.87147 0.00212 0.00000 -0.00801 -0.00669 1.86477 A9 1.90398 -0.00251 0.00000 -0.01462 -0.01539 1.88859 A10 1.82841 -0.00377 0.00000 -0.02505 -0.02201 1.80640 A11 2.02411 0.00370 0.00000 0.00780 0.00766 2.03177 A12 1.82372 -0.00095 0.00000 0.00511 0.00333 1.82705 A13 1.91682 0.00122 0.00000 0.02104 0.02069 1.93751 A14 1.95332 0.00212 0.00000 -0.00497 -0.00631 1.94702 A15 1.91554 -0.00228 0.00000 -0.00574 -0.00528 1.91026 A16 1.95289 0.00800 0.00000 0.03317 0.02771 1.98060 A17 2.07959 0.00117 0.00000 0.06426 0.05382 2.13341 A18 2.07775 0.00026 0.00000 0.03902 0.02692 2.10467 A19 1.85518 0.00152 0.00000 0.01721 0.02046 1.87563 A20 1.99094 -0.00347 0.00000 -0.00615 -0.00308 1.98787 A21 1.85201 0.00411 0.00000 -0.00146 -0.01200 1.84001 A22 1.88540 0.00021 0.00000 -0.00837 -0.01011 1.87528 A23 1.94712 0.00114 0.00000 -0.01377 -0.01193 1.93519 A24 1.93280 -0.00325 0.00000 0.01221 0.01651 1.94931 A25 1.88930 0.00507 0.00000 -0.01077 -0.01864 1.87066 A26 1.99645 -0.00305 0.00000 0.01292 0.01555 2.01200 A27 1.87762 -0.00126 0.00000 -0.00545 -0.00344 1.87418 A28 2.01725 0.00134 0.00000 0.00286 0.00648 2.02373 A29 1.82885 -0.00381 0.00000 0.00633 0.00745 1.83630 A30 1.84125 0.00115 0.00000 -0.00679 -0.00801 1.83324 D1 -0.86068 0.00927 0.00000 0.19141 0.19278 -0.66790 D2 -3.05847 0.00766 0.00000 0.16865 0.17113 -2.88733 D3 1.18315 0.00862 0.00000 0.18700 0.18830 1.37145 D4 2.93725 -0.00669 0.00000 -0.02948 -0.03102 2.90623 D5 0.73946 -0.00830 0.00000 -0.05224 -0.05267 0.68679 D6 -1.30210 -0.00734 0.00000 -0.03389 -0.03550 -1.33761 D7 0.24312 -0.00088 0.00000 -0.00924 -0.01000 0.23312 D8 -2.29484 -0.01567 0.00000 -0.23281 -0.23683 -2.53167 D9 2.70356 0.01521 0.00000 0.22177 0.22365 2.92721 D10 0.16559 0.00042 0.00000 -0.00181 -0.00317 0.16242 D11 2.34544 -0.00261 0.00000 -0.27047 -0.27042 2.07502 D12 -1.86209 -0.00336 0.00000 -0.27285 -0.27101 -2.13310 D13 0.27060 -0.00669 0.00000 -0.26234 -0.26064 0.00996 D14 -1.72429 -0.00024 0.00000 -0.25502 -0.25626 -1.98055 D15 0.35136 -0.00098 0.00000 -0.25740 -0.25684 0.09452 D16 2.48406 -0.00432 0.00000 -0.24689 -0.24648 2.23758 D17 0.33863 -0.00061 0.00000 -0.27081 -0.27111 0.06752 D18 2.41429 -0.00135 0.00000 -0.27319 -0.27170 2.14259 D19 -1.73620 -0.00469 0.00000 -0.26268 -0.26133 -1.99753 D20 0.79707 -0.00469 0.00000 -0.05774 -0.05904 0.73804 D21 -2.94744 0.01044 0.00000 0.17525 0.17396 -2.77349 D22 2.91295 -0.00366 0.00000 -0.04468 -0.04441 2.86855 D23 -0.83156 0.01146 0.00000 0.18831 0.18859 -0.64298 D24 -1.25937 -0.00502 0.00000 -0.04359 -0.04408 -1.30345 D25 1.27930 0.01010 0.00000 0.18941 0.18892 1.46821 D26 -1.37942 0.01010 0.00000 -0.03919 -0.03750 -1.41692 D27 2.62713 0.00632 0.00000 -0.04426 -0.04263 2.58450 D28 0.58805 0.00752 0.00000 -0.03973 -0.03941 0.54864 D29 2.71863 0.00728 0.00000 -0.04506 -0.04465 2.67398 D30 0.44200 0.00350 0.00000 -0.05013 -0.04978 0.39221 D31 -1.59709 0.00470 0.00000 -0.04559 -0.04656 -1.64365 D32 0.58652 0.00789 0.00000 -0.04915 -0.04815 0.53837 D33 -1.69011 0.00411 0.00000 -0.05422 -0.05328 -1.74339 D34 2.55399 0.00531 0.00000 -0.04968 -0.05006 2.50393 D35 0.76284 0.00044 0.00000 0.20521 0.20514 0.96798 D36 3.02797 0.00188 0.00000 0.21579 0.21521 -3.04001 D37 -1.23694 0.00149 0.00000 0.21313 0.21372 -1.02322 D38 -1.25040 -0.00430 0.00000 0.19257 0.19370 -1.05671 D39 1.01472 -0.00285 0.00000 0.20315 0.20376 1.21848 D40 3.03300 -0.00325 0.00000 0.20049 0.20227 -3.04792 D41 2.93212 -0.00311 0.00000 0.20411 0.20342 3.13554 D42 -1.08594 -0.00167 0.00000 0.21469 0.21348 -0.87246 D43 0.93233 -0.00207 0.00000 0.21203 0.21200 1.14433 Item Value Threshold Converged? Maximum Force 0.015672 0.000450 NO RMS Force 0.005108 0.000300 NO Maximum Displacement 0.463749 0.001800 NO RMS Displacement 0.116628 0.001200 NO Predicted change in Energy=-1.480260D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.500501 2.607074 0.103189 2 6 0 -0.086311 2.216082 -0.191224 3 6 0 -0.708553 4.870540 0.018505 4 6 0 -1.807261 3.921208 0.367575 5 1 0 -2.145084 1.811619 0.504060 6 1 0 -2.582978 4.206657 1.084809 7 6 0 0.729199 3.203388 -1.038344 8 1 0 1.600237 3.540845 -0.416858 9 1 0 1.139254 2.761937 -1.977081 10 6 0 -0.205331 4.354065 -1.324720 11 1 0 0.180250 5.133259 -2.019153 12 1 0 -1.089091 3.892494 -1.862439 13 1 0 -0.985800 5.946349 -0.046145 14 1 0 -0.035036 1.191158 -0.636010 15 1 0 0.060927 4.728997 0.831810 16 1 0 0.398922 2.182637 0.831876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.496491 0.000000 3 C 2.399507 2.734469 0.000000 4 C 1.375118 2.486238 1.493400 0.000000 5 H 1.099515 2.210329 3.414145 2.140821 0.000000 6 H 2.166564 3.438603 2.256372 1.094368 2.503044 7 C 2.574927 1.535397 2.442019 2.987558 3.546482 8 H 3.279779 2.156468 2.699656 3.517251 4.226789 9 H 3.364492 2.233664 3.441361 3.939958 4.224457 10 C 2.601609 2.422799 1.524544 2.370108 3.683899 11 H 3.702819 3.452868 2.238536 3.334028 4.775675 12 H 2.384376 2.570775 2.153912 2.342980 3.323473 13 H 3.382007 3.839924 1.112838 2.224221 4.329278 14 H 2.167677 1.118452 3.797351 3.406045 2.477304 15 H 2.733405 2.717171 1.128538 2.087622 3.672192 16 H 2.078206 1.132830 3.018758 2.847007 2.591734 6 7 8 9 10 6 H 0.000000 7 C 4.060153 0.000000 8 H 4.494174 1.121975 0.000000 9 H 5.031639 1.115460 1.803745 0.000000 10 C 3.388328 1.509773 2.178444 2.183656 0.000000 11 H 4.257769 2.233323 2.668238 2.558246 1.112678 12 H 3.319136 2.111914 3.073410 2.501365 1.132794 13 H 2.618503 3.383713 3.551263 4.287755 2.186151 14 H 4.306561 2.189749 2.871093 2.375873 3.241498 15 H 2.706858 2.504305 2.310921 3.594716 2.205015 16 H 3.612805 2.156093 2.201641 2.962080 3.119476 11 12 13 14 15 11 H 0.000000 12 H 1.781933 0.000000 13 H 2.431780 2.743704 0.000000 14 H 4.183251 3.148393 4.885052 0.000000 15 H 2.881953 3.046515 1.829860 3.831451 0.000000 16 H 4.108814 3.520955 4.105350 1.823744 2.568694 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.625380 1.221049 -0.309509 2 6 0 -0.781550 1.145974 0.194868 3 6 0 0.816894 -1.063147 0.400001 4 6 0 1.493179 0.180000 -0.076937 5 1 0 1.026382 2.232958 -0.464980 6 1 0 2.560001 0.339481 0.107719 7 6 0 -1.460172 -0.228872 0.112926 8 1 0 -1.720178 -0.538975 1.159378 9 1 0 -2.404265 -0.232085 -0.481152 10 6 0 -0.424394 -1.153207 -0.480525 11 1 0 -0.768710 -2.185593 -0.712213 12 1 0 -0.160951 -0.699054 -1.484301 13 1 0 1.412291 -2.001847 0.347517 14 1 0 -1.425074 1.923853 -0.286501 15 1 0 0.548136 -0.848207 1.474788 16 1 0 -0.683653 1.398678 1.294805 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0256095 4.5286216 2.7786423 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.3882670509 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=883512. SCF Done: E(RAM1) = 0.187006567425E-01 A.U. after 12 cycles Convg = 0.3277D-08 -V/T = 1.0009 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 -0.000902129 0.028641290 0.034155242 2 6 -0.000432590 -0.005973518 -0.006240836 3 6 -0.009711365 0.001987231 -0.007151481 4 6 0.023622758 -0.037861436 0.014228064 5 1 -0.002825011 -0.002287875 -0.010127118 6 1 -0.009090243 0.003856275 -0.013007648 7 6 -0.006595622 -0.001939364 0.007568718 8 1 0.001884669 0.001287626 -0.003434644 9 1 -0.003094436 -0.002917842 0.000599425 10 6 0.001757261 0.003843199 -0.011845605 11 1 0.007379055 0.001814994 0.006285741 12 1 0.001125620 0.006576391 -0.006875445 13 1 -0.004293055 -0.000959895 0.002036550 14 1 -0.000872176 0.000567107 -0.000517426 15 1 0.002141096 0.007530850 -0.003108028 16 1 -0.000093831 -0.004165033 -0.002565507 ------------------------------------------------------------------- Cartesian Forces: Max 0.037861436 RMS 0.010602029 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023424026 RMS 0.004501565 Search for a saddle point. Step number 5 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 0 0 Eigenvalues --- 0.00332 0.00852 0.01320 0.02115 0.02541 Eigenvalues --- 0.03309 0.03698 0.03802 0.03886 0.04034 Eigenvalues --- 0.04296 0.04994 0.05080 0.06759 0.07049 Eigenvalues --- 0.07168 0.07340 0.07418 0.07905 0.07948 Eigenvalues --- 0.08756 0.09263 0.10387 0.15939 0.17074 Eigenvalues --- 0.21551 0.27816 0.28729 0.31678 0.32092 Eigenvalues --- 0.32328 0.32423 0.33166 0.33522 0.33930 Eigenvalues --- 0.34535 0.37101 0.37883 0.38279 0.42641 Eigenvalues --- 0.42859 0.53485 Eigenvectors required to have negative eigenvalues: D15 D18 D14 D17 D12 1 0.28045 0.27545 0.27315 0.26814 0.25201 D11 D16 D19 D2 D3 1 0.24471 0.22492 0.21992 -0.20362 -0.19990 RFO step: Lambda0=5.168659489D-03 Lambda=-2.63634339D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.10932940 RMS(Int)= 0.07911997 Iteration 2 RMS(Cart)= 0.07348536 RMS(Int)= 0.00533544 Iteration 3 RMS(Cart)= 0.00419403 RMS(Int)= 0.00354471 Iteration 4 RMS(Cart)= 0.00000758 RMS(Int)= 0.00354470 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00354470 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.82796 0.00146 0.00000 0.00556 0.00608 2.83404 R2 2.59860 -0.02342 0.00000 -0.13893 -0.13660 2.46199 R3 2.07778 -0.00038 0.00000 -0.01801 -0.01801 2.05977 R4 2.90148 0.00371 0.00000 -0.00838 -0.01091 2.89057 R5 2.11357 -0.00035 0.00000 -0.00646 -0.00646 2.10711 R6 2.14074 -0.00223 0.00000 -0.00576 -0.00576 2.13498 R7 2.82212 0.00538 0.00000 0.00148 0.00350 2.82562 R8 2.88097 0.00350 0.00000 -0.00204 -0.00153 2.87944 R9 2.10296 0.00002 0.00000 0.00193 0.00193 2.10489 R10 2.13263 -0.00172 0.00000 -0.00741 -0.00741 2.12522 R11 2.06806 -0.00108 0.00000 -0.01494 -0.01494 2.05311 R12 2.12023 -0.00005 0.00000 -0.00951 -0.00951 2.11071 R13 2.10791 -0.00049 0.00000 0.00895 0.00895 2.11687 R14 2.85306 0.00319 0.00000 0.00798 0.00551 2.85857 R15 2.10266 -0.00009 0.00000 0.00206 0.00206 2.10472 R16 2.14067 -0.00029 0.00000 -0.00414 -0.00414 2.13653 A1 2.09246 0.00512 0.00000 -0.00785 -0.01319 2.07927 A2 2.02273 -0.00231 0.00000 -0.03889 -0.04066 1.98207 A3 2.08346 0.00100 0.00000 0.09534 0.09621 2.17967 A4 2.02914 -0.00294 0.00000 -0.01884 -0.03078 1.99837 A5 1.94012 0.00237 0.00000 0.02495 0.02851 1.96863 A6 1.80783 -0.00058 0.00000 -0.00686 -0.00350 1.80433 A7 1.92356 0.00078 0.00000 0.01632 0.02198 1.94554 A8 1.86477 0.00172 0.00000 -0.00840 -0.00799 1.85678 A9 1.88859 -0.00146 0.00000 -0.01065 -0.01193 1.87665 A10 1.80640 0.00041 0.00000 0.02617 0.02245 1.82885 A11 2.03177 0.00274 0.00000 -0.01523 -0.01309 2.01868 A12 1.82705 -0.00234 0.00000 0.01757 0.01751 1.84456 A13 1.93751 -0.00044 0.00000 -0.01703 -0.01457 1.92294 A14 1.94702 0.00122 0.00000 0.00062 -0.00046 1.94655 A15 1.91026 -0.00148 0.00000 -0.00873 -0.00924 1.90103 A16 1.98060 0.00589 0.00000 0.02157 0.01690 1.99750 A17 2.13341 -0.00135 0.00000 0.05149 0.05274 2.18615 A18 2.10467 -0.00144 0.00000 -0.04051 -0.04101 2.06366 A19 1.87563 -0.00164 0.00000 0.03638 0.03911 1.91474 A20 1.98787 -0.00079 0.00000 -0.05077 -0.04515 1.94272 A21 1.84001 0.00398 0.00000 0.04532 0.02682 1.86683 A22 1.87528 0.00068 0.00000 0.00163 -0.00002 1.87526 A23 1.93519 0.00163 0.00000 0.03236 0.03444 1.96963 A24 1.94931 -0.00374 0.00000 -0.05960 -0.05370 1.89562 A25 1.87066 -0.00156 0.00000 0.07100 0.05868 1.92934 A26 2.01200 0.00021 0.00000 -0.03651 -0.03129 1.98071 A27 1.87418 0.00033 0.00000 -0.01370 -0.01181 1.86237 A28 2.02373 0.00351 0.00000 -0.03649 -0.03075 1.99298 A29 1.83630 -0.00253 0.00000 -0.00435 -0.00233 1.83397 A30 1.83324 -0.00038 0.00000 0.02052 0.01831 1.85154 D1 -0.66790 0.00544 0.00000 -0.20346 -0.20118 -0.86908 D2 -2.88733 0.00470 0.00000 -0.23301 -0.23129 -3.11862 D3 1.37145 0.00564 0.00000 -0.22824 -0.22850 1.14295 D4 2.90623 -0.00392 0.00000 -0.34449 -0.34091 2.56532 D5 0.68679 -0.00465 0.00000 -0.37404 -0.37102 0.31577 D6 -1.33761 -0.00372 0.00000 -0.36927 -0.36823 -1.70584 D7 0.23312 -0.00073 0.00000 0.01792 0.01624 0.24936 D8 -2.53167 -0.00919 0.00000 -0.06339 -0.06937 -2.60103 D9 2.92721 0.00819 0.00000 0.12972 0.13534 3.06255 D10 0.16242 -0.00027 0.00000 0.04841 0.04974 0.21216 D11 2.07502 -0.00195 0.00000 0.38093 0.38007 2.45510 D12 -2.13310 -0.00269 0.00000 0.37703 0.37820 -1.75490 D13 0.00996 -0.00505 0.00000 0.30307 0.30330 0.31326 D14 -1.98055 -0.00041 0.00000 0.41472 0.41352 -1.56703 D15 0.09452 -0.00115 0.00000 0.41082 0.41164 0.50616 D16 2.23758 -0.00351 0.00000 0.33686 0.33674 2.57432 D17 0.06752 -0.00075 0.00000 0.40591 0.40628 0.47380 D18 2.14259 -0.00148 0.00000 0.40201 0.40441 2.54700 D19 -1.99753 -0.00385 0.00000 0.32805 0.32951 -1.66803 D20 0.73804 -0.00176 0.00000 0.02586 0.02401 0.76205 D21 -2.77349 0.00653 0.00000 0.12742 0.12458 -2.64890 D22 2.86855 -0.00039 0.00000 0.01454 0.01416 2.88270 D23 -0.64298 0.00790 0.00000 0.11610 0.11473 -0.52825 D24 -1.30345 -0.00234 0.00000 0.00721 0.00729 -1.29616 D25 1.46821 0.00595 0.00000 0.10877 0.10786 1.57607 D26 -1.41692 0.01050 0.00000 0.13586 0.13854 -1.27838 D27 2.58450 0.00690 0.00000 0.15258 0.15508 2.73958 D28 0.54864 0.00702 0.00000 0.15772 0.15805 0.70669 D29 2.67398 0.00717 0.00000 0.14719 0.14846 2.82244 D30 0.39221 0.00356 0.00000 0.16391 0.16501 0.55722 D31 -1.64365 0.00369 0.00000 0.16905 0.16797 -1.47568 D32 0.53837 0.00852 0.00000 0.17009 0.17071 0.70908 D33 -1.74339 0.00492 0.00000 0.18681 0.18725 -1.55614 D34 2.50393 0.00505 0.00000 0.19195 0.19022 2.69415 D35 0.96798 -0.00375 0.00000 -0.28801 -0.28918 0.67881 D36 -3.04001 -0.00200 0.00000 -0.30434 -0.30570 2.93747 D37 -1.02322 -0.00228 0.00000 -0.30143 -0.30099 -1.32421 D38 -1.05671 -0.00485 0.00000 -0.37217 -0.37174 -1.42845 D39 1.21848 -0.00309 0.00000 -0.38850 -0.38826 0.83022 D40 -3.04792 -0.00338 0.00000 -0.38559 -0.38355 2.85172 D41 3.13554 -0.00432 0.00000 -0.35636 -0.35816 2.77737 D42 -0.87246 -0.00256 0.00000 -0.37269 -0.37469 -1.24714 D43 1.14433 -0.00285 0.00000 -0.36978 -0.36997 0.77436 Item Value Threshold Converged? Maximum Force 0.023424 0.000450 NO RMS Force 0.004502 0.000300 NO Maximum Displacement 0.699256 0.001800 NO RMS Displacement 0.175827 0.001200 NO Predicted change in Energy=-1.095549D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.491140 2.606956 0.112304 2 6 0 -0.047662 2.257823 -0.096512 3 6 0 -0.734102 4.836311 0.062135 4 6 0 -1.815789 3.845628 0.352438 5 1 0 -2.121286 1.744216 0.328326 6 1 0 -2.657855 4.166952 0.959128 7 6 0 0.679636 3.145268 -1.108057 8 1 0 1.714696 3.358393 -0.746413 9 1 0 0.769224 2.639065 -2.103333 10 6 0 -0.153218 4.396790 -1.276205 11 1 0 0.361048 5.216552 -1.827571 12 1 0 -1.026551 4.084261 -1.922641 13 1 0 -1.056623 5.901174 0.009847 14 1 0 0.107583 1.175871 -0.316927 15 1 0 0.013924 4.722276 0.894132 16 1 0 0.420961 2.470773 0.909198 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499709 0.000000 3 C 2.354920 2.673008 0.000000 4 C 1.302832 2.418461 1.495251 0.000000 5 H 1.089986 2.178118 3.399440 2.123639 0.000000 6 H 2.124128 3.401802 2.225638 1.086461 2.560365 7 C 2.547808 1.529622 2.495522 2.975012 3.445476 8 H 3.402857 2.177046 2.972306 3.729504 4.298300 9 H 3.165331 2.199995 3.431783 3.764160 3.881851 10 C 2.630874 2.444994 1.523732 2.391735 3.672051 11 H 3.742152 3.452200 2.216963 3.372016 4.781944 12 H 2.557200 2.762037 2.142532 2.419882 3.426530 13 H 3.324331 3.781973 1.113861 2.217875 4.302933 14 H 2.188186 1.115035 3.775042 3.357828 2.388979 15 H 2.711282 2.656820 1.124618 2.099951 3.707843 16 H 2.075986 1.129782 2.765404 2.683889 2.707086 6 7 8 9 10 6 H 0.000000 7 C 4.056592 0.000000 8 H 4.762546 1.116941 0.000000 9 H 4.843344 1.120197 1.803491 0.000000 10 C 3.364929 1.512689 2.201829 2.150497 0.000000 11 H 4.240416 2.215720 2.540476 2.624136 1.113770 12 H 3.312489 2.111002 3.069989 2.312153 1.130604 13 H 2.544132 3.443737 3.836388 4.294252 2.175601 14 H 4.268785 2.198102 2.744207 2.402072 3.370838 15 H 2.729655 2.634176 2.728404 3.727605 2.200963 16 H 3.515484 2.142703 2.280936 3.037261 2.969042 11 12 13 14 15 11 H 0.000000 12 H 1.793474 0.000000 13 H 2.419628 2.652656 0.000000 14 H 4.321272 3.510457 4.877565 0.000000 15 H 2.787915 3.069831 1.821492 3.748656 0.000000 16 H 3.877215 3.566224 3.841841 1.810624 2.288050 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.706421 1.158919 -0.319551 2 6 0 -0.668982 1.172208 0.278125 3 6 0 0.768856 -1.076832 0.417448 4 6 0 1.475938 0.127264 -0.117306 5 1 0 1.052823 2.142222 -0.637655 6 1 0 2.560283 0.156099 -0.055979 7 6 0 -1.488130 -0.092029 0.012713 8 1 0 -2.070933 -0.361953 0.926519 9 1 0 -2.221700 0.065365 -0.819119 10 6 0 -0.512441 -1.171125 -0.401787 11 1 0 -0.948696 -2.195587 -0.427140 12 1 0 -0.234780 -0.922380 -1.469164 13 1 0 1.334460 -2.034538 0.357630 14 1 0 -1.243340 2.092388 0.019893 15 1 0 0.552526 -0.847896 1.497056 16 1 0 -0.470620 1.195852 1.390106 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0813146 4.5451126 2.7971733 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.7163730192 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=883512. SCF Done: E(RAM1) = 0.104736261493E-01 A.U. after 12 cycles Convg = 0.2917D-08 -V/T = 1.0005 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 0.022150012 -0.066814046 0.005782662 2 6 0.004791462 0.000171142 -0.005218712 3 6 0.000059735 0.005701099 -0.005946875 4 6 -0.002051958 0.054042356 0.024412641 5 1 -0.008676817 -0.004455899 -0.003095324 6 1 -0.013872313 0.004250837 -0.008173219 7 6 -0.008702883 -0.003585761 0.001981874 8 1 -0.000014815 0.001884169 0.000266450 9 1 0.000767756 -0.001938112 0.001169983 10 6 -0.000033414 0.004676271 -0.009528656 11 1 0.005398855 0.000221107 0.004648680 12 1 0.000741707 0.005612062 -0.003830168 13 1 -0.004464498 -0.000933989 0.001697679 14 1 -0.002042626 -0.000176695 -0.002997558 15 1 0.003476983 0.006015134 -0.001924220 16 1 0.002472814 -0.004669676 0.000754763 ------------------------------------------------------------------- Cartesian Forces: Max 0.066814046 RMS 0.014022645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.067551994 RMS 0.008162843 Search for a saddle point. Step number 6 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00710 0.00934 0.01417 0.02147 0.02527 Eigenvalues --- 0.03210 0.03712 0.03809 0.03893 0.04039 Eigenvalues --- 0.04239 0.05012 0.05181 0.06795 0.07026 Eigenvalues --- 0.07129 0.07297 0.07414 0.07898 0.07977 Eigenvalues --- 0.08723 0.09248 0.10418 0.16488 0.17893 Eigenvalues --- 0.22562 0.28241 0.29216 0.31837 0.32113 Eigenvalues --- 0.32336 0.32427 0.33215 0.33573 0.33988 Eigenvalues --- 0.34577 0.37926 0.38257 0.38520 0.42906 Eigenvalues --- 0.43003 0.53686 Eigenvectors required to have negative eigenvalues: D15 D14 D18 D17 D12 1 0.28084 0.27919 0.26959 0.26795 0.25207 D11 D16 D19 D13 D2 1 0.25043 0.23624 0.22499 0.20747 -0.19084 RFO step: Lambda0=2.594513381D-03 Lambda=-2.39319383D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06946003 RMS(Int)= 0.00371403 Iteration 2 RMS(Cart)= 0.00402937 RMS(Int)= 0.00147348 Iteration 3 RMS(Cart)= 0.00001462 RMS(Int)= 0.00147343 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00147343 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83404 0.00138 0.00000 -0.02271 -0.02307 2.81097 R2 2.46199 0.06755 0.00000 0.10625 0.10722 2.56921 R3 2.05977 0.00793 0.00000 0.00548 0.00548 2.06526 R4 2.89057 0.00346 0.00000 0.00218 0.00285 2.89342 R5 2.10711 0.00048 0.00000 0.00571 0.00571 2.11282 R6 2.13498 0.00082 0.00000 0.00220 0.00220 2.13718 R7 2.82562 0.00823 0.00000 0.00383 0.00462 2.83023 R8 2.87944 0.00670 0.00000 0.00078 -0.00143 2.87801 R9 2.10489 0.00032 0.00000 0.00093 0.00093 2.10583 R10 2.12522 0.00028 0.00000 0.00318 0.00318 2.12840 R11 2.05311 0.00744 0.00000 0.00504 0.00504 2.05815 R12 2.11071 0.00043 0.00000 0.00963 0.00963 2.12035 R13 2.11687 -0.00010 0.00000 -0.00499 -0.00499 2.11188 R14 2.85857 0.00889 0.00000 -0.00459 -0.00435 2.85422 R15 2.10472 0.00035 0.00000 0.00113 0.00113 2.10585 R16 2.13653 0.00007 0.00000 -0.00351 -0.00351 2.13302 A1 2.07927 -0.00518 0.00000 -0.00317 -0.00603 2.07324 A2 1.98207 0.00637 0.00000 0.06725 0.06574 2.04781 A3 2.17967 0.00105 0.00000 -0.02782 -0.03134 2.14833 A4 1.99837 -0.00289 0.00000 0.02308 0.02176 2.02013 A5 1.96863 -0.00088 0.00000 -0.02558 -0.02386 1.94478 A6 1.80433 0.00318 0.00000 0.02255 0.02115 1.82548 A7 1.94554 0.00256 0.00000 -0.02587 -0.02726 1.91828 A8 1.85678 -0.00086 0.00000 0.00652 0.00799 1.86477 A9 1.87665 -0.00101 0.00000 0.00478 0.00488 1.88153 A10 1.82885 0.00186 0.00000 0.03784 0.03838 1.86723 A11 2.01868 -0.00022 0.00000 -0.02556 -0.02607 1.99261 A12 1.84456 -0.00034 0.00000 0.00415 0.00432 1.84888 A13 1.92294 0.00054 0.00000 0.00537 0.00613 1.92908 A14 1.94655 -0.00111 0.00000 -0.02327 -0.02428 1.92227 A15 1.90103 -0.00076 0.00000 0.00074 0.00071 1.90174 A16 1.99750 -0.00256 0.00000 0.01552 0.01386 2.01136 A17 2.18615 0.00163 0.00000 0.01456 0.01140 2.19754 A18 2.06366 0.00290 0.00000 0.00491 0.00094 2.06460 A19 1.91474 -0.00338 0.00000 -0.04521 -0.04504 1.86971 A20 1.94272 -0.00507 0.00000 0.00695 0.00505 1.94778 A21 1.86683 0.01343 0.00000 0.06198 0.06152 1.92835 A22 1.87526 0.00231 0.00000 0.00287 0.00325 1.87851 A23 1.96963 -0.00547 0.00000 -0.05303 -0.05078 1.91885 A24 1.89562 -0.00214 0.00000 0.02663 0.02369 1.91931 A25 1.92934 0.00194 0.00000 -0.02349 -0.02423 1.90511 A26 1.98071 -0.00297 0.00000 -0.00005 0.00041 1.98112 A27 1.86237 0.00154 0.00000 0.01433 0.01414 1.87650 A28 1.99298 0.00091 0.00000 -0.00427 -0.00440 1.98858 A29 1.83397 -0.00154 0.00000 0.02374 0.02415 1.85812 A30 1.85154 0.00019 0.00000 -0.00542 -0.00552 1.84603 D1 -0.86908 0.00777 0.00000 0.14173 0.14019 -0.72889 D2 -3.11862 0.00756 0.00000 0.18130 0.18119 -2.93743 D3 1.14295 0.00731 0.00000 0.17448 0.17465 1.31760 D4 2.56532 -0.00004 0.00000 0.02399 0.01958 2.58491 D5 0.31577 -0.00025 0.00000 0.06355 0.06059 0.37636 D6 -1.70584 -0.00050 0.00000 0.05674 0.05405 -1.65179 D7 0.24936 -0.00146 0.00000 -0.06970 -0.07063 0.17873 D8 -2.60103 -0.00968 0.00000 -0.20915 -0.20934 -2.81037 D9 3.06255 0.00808 0.00000 0.07998 0.07506 3.13761 D10 0.21216 -0.00015 0.00000 -0.05946 -0.06364 0.14852 D11 2.45510 0.00148 0.00000 -0.13218 -0.13306 2.32203 D12 -1.75490 -0.00098 0.00000 -0.15331 -0.15423 -1.90913 D13 0.31326 0.00178 0.00000 -0.07942 -0.08114 0.23212 D14 -1.56703 0.00001 0.00000 -0.17152 -0.17227 -1.73931 D15 0.50616 -0.00244 0.00000 -0.19265 -0.19344 0.31272 D16 2.57432 0.00032 0.00000 -0.11876 -0.12036 2.45397 D17 0.47380 -0.00034 0.00000 -0.17564 -0.17620 0.29761 D18 2.54700 -0.00280 0.00000 -0.19676 -0.19737 2.34963 D19 -1.66803 -0.00004 0.00000 -0.12287 -0.12428 -1.79231 D20 0.76205 -0.00294 0.00000 0.01026 0.00987 0.77191 D21 -2.64890 0.00453 0.00000 0.14081 0.13904 -2.50987 D22 2.88270 -0.00104 0.00000 0.02905 0.02919 2.91189 D23 -0.52825 0.00643 0.00000 0.15960 0.15836 -0.36989 D24 -1.29616 -0.00238 0.00000 0.01740 0.01752 -1.27864 D25 1.57607 0.00508 0.00000 0.14795 0.14670 1.72277 D26 -1.27838 0.00493 0.00000 0.04846 0.04896 -1.22942 D27 2.73958 0.00449 0.00000 0.07502 0.07528 2.81486 D28 0.70669 0.00491 0.00000 0.07257 0.07277 0.77946 D29 2.82244 0.00370 0.00000 0.05236 0.05222 2.87466 D30 0.55722 0.00326 0.00000 0.07892 0.07854 0.63576 D31 -1.47568 0.00369 0.00000 0.07647 0.07603 -1.39965 D32 0.70908 0.00504 0.00000 0.06328 0.06324 0.77232 D33 -1.55614 0.00460 0.00000 0.08984 0.08956 -1.46658 D34 2.69415 0.00502 0.00000 0.08739 0.08705 2.78120 D35 0.67881 0.00140 0.00000 0.01330 0.01187 0.69067 D36 2.93747 -0.00022 0.00000 -0.01130 -0.01207 2.92540 D37 -1.32421 -0.00048 0.00000 -0.00513 -0.00580 -1.33001 D38 -1.42845 -0.00011 0.00000 0.05996 0.05907 -1.36938 D39 0.83022 -0.00173 0.00000 0.03536 0.03513 0.86535 D40 2.85172 -0.00199 0.00000 0.04153 0.04140 2.89312 D41 2.77737 0.00182 0.00000 0.07138 0.07109 2.84846 D42 -1.24714 0.00020 0.00000 0.04678 0.04715 -1.20000 D43 0.77436 -0.00006 0.00000 0.05295 0.05341 0.82777 Item Value Threshold Converged? Maximum Force 0.067552 0.000450 NO RMS Force 0.008163 0.000300 NO Maximum Displacement 0.278443 0.001800 NO RMS Displacement 0.069052 0.001200 NO Predicted change in Energy=-1.347286D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462393 2.553994 0.209554 2 6 0 -0.047027 2.219829 -0.103077 3 6 0 -0.741249 4.851551 0.038178 4 6 0 -1.800701 3.856880 0.400499 5 1 0 -2.136108 1.723432 0.434670 6 1 0 -2.695654 4.216983 0.906050 7 6 0 0.653529 3.153545 -1.093913 8 1 0 1.654350 3.409331 -0.655846 9 1 0 0.832317 2.651573 -2.076255 10 6 0 -0.156482 4.411985 -1.297594 11 1 0 0.392840 5.221978 -1.830486 12 1 0 -1.018617 4.132104 -1.970241 13 1 0 -1.104230 5.903450 -0.021347 14 1 0 0.057238 1.159056 -0.440629 15 1 0 0.040094 4.779190 0.846154 16 1 0 0.494939 2.323427 0.884133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487503 0.000000 3 C 2.414164 2.725410 0.000000 4 C 1.359568 2.451305 1.497694 0.000000 5 H 1.092886 2.213558 3.447893 2.159923 0.000000 6 H 2.184392 3.467302 2.230600 1.089127 2.598671 7 C 2.556485 1.531130 2.471894 2.958241 3.487672 8 H 3.345835 2.148291 2.881069 3.640541 4.289411 9 H 3.240392 2.202971 3.433197 3.810493 3.997216 10 C 2.725625 2.498880 1.522976 2.427986 3.761379 11 H 3.836899 3.491465 2.217043 3.413563 4.875073 12 H 2.727430 2.843780 2.151344 2.511535 3.582468 13 H 3.376455 3.833199 1.114356 2.202606 4.329581 14 H 2.162838 1.118057 3.808065 3.381965 2.428051 15 H 2.759388 2.731109 1.126303 2.106606 3.773967 16 H 2.083115 1.130948 2.938573 2.802738 2.735766 6 7 8 9 10 6 H 0.000000 7 C 4.043238 0.000000 8 H 4.691945 1.122040 0.000000 9 H 4.877626 1.117559 1.807623 0.000000 10 C 3.367709 1.510389 2.167087 2.164044 0.000000 11 H 4.247051 2.211089 2.501375 2.619260 1.114369 12 H 3.330571 2.126406 3.065092 2.372587 1.128745 13 H 2.497372 3.435417 3.772662 4.306688 2.179793 14 H 4.329304 2.181817 2.767820 2.345981 3.370699 15 H 2.793560 2.604397 2.595831 3.700655 2.183836 16 H 3.710245 2.151025 2.212455 2.997566 3.089718 11 12 13 14 15 11 H 0.000000 12 H 1.788734 0.000000 13 H 2.445119 2.634991 0.000000 14 H 4.307164 3.512291 4.902456 0.000000 15 H 2.735854 3.077608 1.823731 3.842066 0.000000 16 H 3.972553 3.702649 4.024152 1.817233 2.497818 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.702016 1.224705 -0.273365 2 6 0 -0.693205 1.198832 0.241762 3 6 0 0.774164 -1.092332 0.400672 4 6 0 1.486154 0.128435 -0.095194 5 1 0 1.088733 2.183872 -0.626702 6 1 0 2.573635 0.105118 -0.150323 7 6 0 -1.460495 -0.107213 0.018446 8 1 0 -1.952127 -0.372145 0.991628 9 1 0 -2.266656 0.014794 -0.745855 10 6 0 -0.516668 -1.210059 -0.398921 11 1 0 -0.968435 -2.228227 -0.366380 12 1 0 -0.263434 -1.021311 -1.482577 13 1 0 1.369425 -2.031106 0.322212 14 1 0 -1.288436 2.061460 -0.147629 15 1 0 0.541994 -0.895759 1.485114 16 1 0 -0.586492 1.329097 1.360103 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8847782 4.5758091 2.7207107 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9550363419 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=883512. SCF Done: E(RAM1) = -0.165326959052E-02 A.U. after 11 cycles Convg = 0.6612D-08 -V/T = 0.9999 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 -0.003494152 0.023754168 0.010566551 2 6 0.001955901 -0.001269175 -0.004340133 3 6 -0.003258100 -0.001605391 -0.000710122 4 6 0.018939099 -0.018195787 0.000615182 5 1 -0.002402755 -0.001632139 -0.001313910 6 1 -0.006666246 -0.001132723 -0.005692365 7 6 -0.000413692 -0.001489354 0.006778069 8 1 0.001357929 0.000743909 -0.002641787 9 1 -0.001041412 -0.001619143 0.000277620 10 6 -0.008562713 -0.002397789 -0.004515939 11 1 0.005063483 0.000048572 0.005035682 12 1 0.000275974 0.003671323 -0.001568137 13 1 -0.003251951 -0.000574245 0.001080423 14 1 -0.000976920 -0.000201191 -0.000859683 15 1 0.001716198 0.005575745 -0.001712359 16 1 0.000759358 -0.003676779 -0.000999092 ------------------------------------------------------------------- Cartesian Forces: Max 0.023754168 RMS 0.006120948 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.018785317 RMS 0.002930617 Search for a saddle point. Step number 7 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.02568 0.00899 0.01282 0.02086 0.02507 Eigenvalues --- 0.03109 0.03676 0.03777 0.03876 0.04069 Eigenvalues --- 0.04166 0.04959 0.05178 0.06449 0.07006 Eigenvalues --- 0.07051 0.07247 0.07410 0.07853 0.07975 Eigenvalues --- 0.08666 0.09194 0.10413 0.16531 0.17771 Eigenvalues --- 0.23338 0.28238 0.29658 0.31965 0.32127 Eigenvalues --- 0.32336 0.32436 0.33291 0.33561 0.33998 Eigenvalues --- 0.34584 0.37901 0.38246 0.38899 0.42906 Eigenvalues --- 0.43035 0.53899 Eigenvectors required to have negative eigenvalues: D15 D14 D18 D17 D16 1 -0.27964 -0.27598 -0.26864 -0.26499 -0.24844 D12 D11 D19 D3 D2 1 -0.24337 -0.23971 -0.23745 0.21626 0.21579 RFO step: Lambda0=3.697522715D-03 Lambda=-8.68167574D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06708306 RMS(Int)= 0.00283777 Iteration 2 RMS(Cart)= 0.00321734 RMS(Int)= 0.00055156 Iteration 3 RMS(Cart)= 0.00000290 RMS(Int)= 0.00055155 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81097 0.00199 0.00000 -0.00491 -0.00485 2.80612 R2 2.56921 -0.01879 0.00000 0.00166 0.00226 2.57147 R3 2.06526 0.00245 0.00000 0.00361 0.00361 2.06887 R4 2.89342 -0.00195 0.00000 -0.01291 -0.01349 2.87993 R5 2.11282 0.00036 0.00000 0.00199 0.00199 2.11482 R6 2.13718 -0.00085 0.00000 -0.00126 -0.00126 2.13592 R7 2.83023 -0.00319 0.00000 -0.01506 -0.01453 2.81570 R8 2.87801 -0.00129 0.00000 -0.00145 -0.00141 2.87660 R9 2.10583 0.00046 0.00000 0.00406 0.00406 2.10988 R10 2.12840 -0.00040 0.00000 -0.00245 -0.00245 2.12596 R11 2.05815 0.00246 0.00000 0.00490 0.00490 2.06305 R12 2.12035 0.00035 0.00000 -0.00044 -0.00044 2.11991 R13 2.11188 0.00032 0.00000 0.00415 0.00415 2.11603 R14 2.85422 0.00341 0.00000 0.00326 0.00268 2.85690 R15 2.10585 0.00012 0.00000 0.00381 0.00381 2.10966 R16 2.13302 -0.00019 0.00000 -0.00579 -0.00579 2.12722 A1 2.07324 0.00484 0.00000 -0.00812 -0.00885 2.06438 A2 2.04781 -0.00163 0.00000 0.03579 0.03523 2.08304 A3 2.14833 -0.00267 0.00000 -0.01732 -0.01798 2.13036 A4 2.02013 -0.00450 0.00000 -0.01639 -0.01744 2.00269 A5 1.94478 0.00167 0.00000 0.00428 0.00468 1.94945 A6 1.82548 0.00122 0.00000 0.01534 0.01557 1.84104 A7 1.91828 0.00126 0.00000 0.00193 0.00240 1.92068 A8 1.86477 0.00190 0.00000 0.00551 0.00567 1.87044 A9 1.88153 -0.00143 0.00000 -0.00992 -0.01008 1.87145 A10 1.86723 -0.00519 0.00000 -0.00327 -0.00377 1.86345 A11 1.99261 0.00134 0.00000 -0.02100 -0.02078 1.97183 A12 1.84888 0.00239 0.00000 0.03880 0.03891 1.88780 A13 1.92908 0.00214 0.00000 0.00189 0.00176 1.93084 A14 1.92227 0.00118 0.00000 -0.00644 -0.00638 1.91589 A15 1.90174 -0.00183 0.00000 -0.00857 -0.00849 1.89324 A16 2.01136 0.00519 0.00000 0.01104 0.01041 2.02176 A17 2.19754 -0.00517 0.00000 -0.03063 -0.03191 2.16563 A18 2.06460 0.00048 0.00000 0.03034 0.02925 2.09385 A19 1.86971 0.00142 0.00000 0.01586 0.01614 1.88585 A20 1.94778 -0.00056 0.00000 -0.01655 -0.01561 1.93217 A21 1.92835 -0.00082 0.00000 0.01816 0.01594 1.94429 A22 1.87851 -0.00050 0.00000 -0.00647 -0.00674 1.87177 A23 1.91885 0.00127 0.00000 0.00042 0.00078 1.91962 A24 1.91931 -0.00070 0.00000 -0.01125 -0.01066 1.90865 A25 1.90511 0.00224 0.00000 0.01950 0.01807 1.92317 A26 1.98112 -0.00160 0.00000 -0.02469 -0.02429 1.95683 A27 1.87650 -0.00071 0.00000 0.00015 -0.00015 1.87636 A28 1.98858 -0.00044 0.00000 -0.03208 -0.03168 1.95690 A29 1.85812 -0.00072 0.00000 0.02061 0.02074 1.87886 A30 1.84603 0.00117 0.00000 0.02119 0.02131 1.86734 D1 -0.72889 0.00161 0.00000 -0.04183 -0.04106 -0.76995 D2 -2.93743 0.00217 0.00000 -0.03446 -0.03388 -2.97131 D3 1.31760 0.00235 0.00000 -0.03352 -0.03317 1.28443 D4 2.58491 -0.00144 0.00000 -0.10403 -0.10408 2.48083 D5 0.37636 -0.00088 0.00000 -0.09666 -0.09690 0.27946 D6 -1.65179 -0.00070 0.00000 -0.09572 -0.09619 -1.74798 D7 0.17873 -0.00090 0.00000 -0.02672 -0.02676 0.15197 D8 -2.81037 -0.00495 0.00000 -0.11391 -0.11218 -2.92255 D9 3.13761 0.00250 0.00000 0.04486 0.04364 -3.10193 D10 0.14852 -0.00155 0.00000 -0.04232 -0.04178 0.10674 D11 2.32203 -0.00042 0.00000 0.12842 0.12811 2.45015 D12 -1.90913 -0.00048 0.00000 0.12105 0.12095 -1.78818 D13 0.23212 -0.00235 0.00000 0.10797 0.10759 0.33971 D14 -1.73931 -0.00071 0.00000 0.12254 0.12243 -1.61688 D15 0.31272 -0.00076 0.00000 0.11518 0.11527 0.42799 D16 2.45397 -0.00263 0.00000 0.10209 0.10190 2.55587 D17 0.29761 -0.00067 0.00000 0.11486 0.11490 0.41251 D18 2.34963 -0.00073 0.00000 0.10750 0.10774 2.45737 D19 -1.79231 -0.00260 0.00000 0.09441 0.09437 -1.69793 D20 0.77191 -0.00045 0.00000 0.02736 0.02678 0.79869 D21 -2.50987 0.00270 0.00000 0.10197 0.10284 -2.40702 D22 2.91189 -0.00062 0.00000 0.01375 0.01317 2.92506 D23 -0.36989 0.00253 0.00000 0.08836 0.08923 -0.28065 D24 -1.27864 -0.00049 0.00000 0.01721 0.01647 -1.26217 D25 1.72277 0.00267 0.00000 0.09183 0.09254 1.81530 D26 -1.22942 0.00261 0.00000 0.04835 0.04857 -1.18085 D27 2.81486 0.00260 0.00000 0.09471 0.09479 2.90965 D28 0.77946 0.00253 0.00000 0.08263 0.08258 0.86204 D29 2.87466 0.00306 0.00000 0.07540 0.07563 2.95028 D30 0.63576 0.00305 0.00000 0.12177 0.12185 0.75761 D31 -1.39965 0.00298 0.00000 0.10968 0.10964 -1.29001 D32 0.77232 0.00320 0.00000 0.08905 0.08918 0.86149 D33 -1.46658 0.00319 0.00000 0.13542 0.13540 -1.33118 D34 2.78120 0.00312 0.00000 0.12333 0.12319 2.90438 D35 0.69067 0.00042 0.00000 -0.10238 -0.10273 0.58794 D36 2.92540 -0.00022 0.00000 -0.14468 -0.14482 2.78058 D37 -1.33001 0.00052 0.00000 -0.12312 -0.12338 -1.45339 D38 -1.36938 -0.00160 0.00000 -0.13322 -0.13324 -1.50262 D39 0.86535 -0.00224 0.00000 -0.17552 -0.17533 0.69002 D40 2.89312 -0.00150 0.00000 -0.15396 -0.15388 2.73924 D41 2.84846 -0.00134 0.00000 -0.11870 -0.11908 2.72938 D42 -1.20000 -0.00197 0.00000 -0.16100 -0.16117 -1.36117 D43 0.82777 -0.00124 0.00000 -0.13945 -0.13973 0.68804 Item Value Threshold Converged? Maximum Force 0.018785 0.000450 NO RMS Force 0.002931 0.000300 NO Maximum Displacement 0.275675 0.001800 NO RMS Displacement 0.066961 0.001200 NO Predicted change in Energy=-3.783369D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.442774 2.540741 0.230095 2 6 0 -0.022712 2.227393 -0.070366 3 6 0 -0.745703 4.847899 0.056114 4 6 0 -1.794339 3.844967 0.394647 5 1 0 -2.145801 1.721770 0.413467 6 1 0 -2.750582 4.173551 0.806330 7 6 0 0.622831 3.130764 -1.114276 8 1 0 1.672899 3.347803 -0.784580 9 1 0 0.686436 2.610028 -2.103540 10 6 0 -0.145296 4.422746 -1.276531 11 1 0 0.478644 5.228372 -1.732578 12 1 0 -0.997892 4.226299 -1.984796 13 1 0 -1.142684 5.889607 -0.005757 14 1 0 0.112612 1.153769 -0.355729 15 1 0 0.043487 4.814126 0.857162 16 1 0 0.533720 2.388472 0.900186 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484937 0.000000 3 C 2.416435 2.721354 0.000000 4 C 1.360765 2.443654 1.490005 0.000000 5 H 1.094799 2.235454 3.443931 2.152172 0.000000 6 H 2.169903 3.463726 2.244350 1.091719 2.555647 7 C 2.534203 1.523993 2.488223 2.937626 3.461876 8 H 3.374660 2.154186 2.967607 3.695875 4.319927 9 H 3.159776 2.187028 3.423915 3.730986 3.891772 10 C 2.737757 2.507874 1.522231 2.417852 3.762098 11 H 3.842824 3.467013 2.200728 3.406662 4.877446 12 H 2.818647 2.934560 2.148324 2.538009 3.652674 13 H 3.370547 3.830186 1.116502 2.183010 4.307303 14 H 2.164741 1.119112 3.814829 3.382613 2.452491 15 H 2.787556 2.748796 1.125007 2.128567 3.814776 16 H 2.092543 1.130281 2.897959 2.792276 2.803787 6 7 8 9 10 6 H 0.000000 7 C 4.019458 0.000000 8 H 4.772844 1.121806 0.000000 9 H 4.767078 1.119756 1.804737 0.000000 10 C 3.344835 1.511807 2.168721 2.159089 0.000000 11 H 4.241061 2.191585 2.421050 2.652643 1.116384 12 H 3.296223 2.141201 3.057024 2.337390 1.125678 13 H 2.487905 3.457900 3.872317 4.301397 2.182048 14 H 4.320572 2.178125 2.726205 2.346232 3.405965 15 H 2.867009 2.656298 2.738687 3.746624 2.177490 16 H 3.739245 2.148720 2.248662 3.015755 3.055720 11 12 13 14 15 11 H 0.000000 12 H 1.802200 0.000000 13 H 2.459237 2.589238 0.000000 14 H 4.316490 3.650688 4.911864 0.000000 15 H 2.658517 3.083300 1.818871 3.856695 0.000000 16 H 3.872920 3.747875 3.986102 1.810841 2.475071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.579701 1.291087 -0.258842 2 6 0 -0.797784 1.127382 0.271038 3 6 0 0.878930 -1.011558 0.410071 4 6 0 1.456557 0.262091 -0.104012 5 1 0 0.887161 2.260664 -0.663780 6 1 0 2.531900 0.343892 -0.273709 7 6 0 -1.439865 -0.222165 -0.027307 8 1 0 -2.013195 -0.542954 0.881999 9 1 0 -2.173712 -0.134131 -0.868480 10 6 0 -0.400066 -1.262652 -0.376254 11 1 0 -0.782184 -2.302249 -0.236473 12 1 0 -0.154289 -1.146626 -1.468629 13 1 0 1.577040 -1.877416 0.312551 14 1 0 -1.471453 1.955404 -0.065060 15 1 0 0.634725 -0.871425 1.499276 16 1 0 -0.700833 1.209730 1.394139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8613842 4.6018936 2.7249813 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9540642026 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=883512. SCF Done: E(RAM1) = -0.535203015656E-02 A.U. after 11 cycles Convg = 0.7497D-08 -V/T = 0.9998 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 -0.006951216 0.025119437 0.007627189 2 6 0.001351741 -0.004235504 -0.000233288 3 6 -0.002587075 0.001880085 -0.000953003 4 6 0.012104734 -0.023803026 0.001842308 5 1 0.001038515 -0.001963476 -0.000721875 6 1 -0.002698434 0.000819201 -0.004024882 7 6 0.000308646 -0.001068277 0.001779832 8 1 0.000480614 0.000333612 -0.001213398 9 1 -0.000441683 -0.000957517 0.000319589 10 6 -0.003567694 0.001241264 -0.003700678 11 1 0.002480542 -0.000198058 0.002870454 12 1 0.000792434 0.002738179 -0.001890569 13 1 -0.001784597 -0.000428117 0.000367858 14 1 -0.001397557 0.000044585 -0.001044249 15 1 0.000288104 0.003276380 -0.000663156 16 1 0.000582928 -0.002798767 -0.000362132 ------------------------------------------------------------------- Cartesian Forces: Max 0.025119437 RMS 0.005777445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.019214732 RMS 0.002556501 Search for a saddle point. Step number 8 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01665 0.00336 0.01190 0.02047 0.02494 Eigenvalues --- 0.03043 0.03582 0.03760 0.03832 0.04043 Eigenvalues --- 0.04170 0.04943 0.05210 0.06210 0.06931 Eigenvalues --- 0.07037 0.07233 0.07407 0.07832 0.07979 Eigenvalues --- 0.08657 0.09160 0.10432 0.16719 0.17999 Eigenvalues --- 0.23449 0.28390 0.29659 0.31964 0.32118 Eigenvalues --- 0.32338 0.32436 0.33282 0.33563 0.34022 Eigenvalues --- 0.34604 0.37946 0.38542 0.38942 0.42942 Eigenvalues --- 0.43185 0.53928 Eigenvectors required to have negative eigenvalues: D8 D15 D18 D14 D17 1 -0.27996 -0.26064 -0.25341 -0.25022 -0.24300 D2 D3 D16 D19 D12 1 0.22793 0.22722 -0.21917 -0.21194 -0.21116 RFO step: Lambda0=5.760355155D-03 Lambda=-5.98137912D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08068736 RMS(Int)= 0.00461124 Iteration 2 RMS(Cart)= 0.00501297 RMS(Int)= 0.00098134 Iteration 3 RMS(Cart)= 0.00001752 RMS(Int)= 0.00098116 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00098116 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80612 0.00188 0.00000 -0.00047 -0.00083 2.80530 R2 2.57147 -0.01921 0.00000 0.00464 0.00490 2.57637 R3 2.06887 0.00068 0.00000 0.00091 0.00091 2.06978 R4 2.87993 0.00179 0.00000 0.00688 0.00591 2.88584 R5 2.11482 0.00005 0.00000 -0.00292 -0.00292 2.11190 R6 2.13592 -0.00042 0.00000 -0.00054 -0.00054 2.13538 R7 2.81570 0.00116 0.00000 0.01552 0.01622 2.83192 R8 2.87660 0.00062 0.00000 -0.00001 0.00071 2.87730 R9 2.10988 0.00021 0.00000 0.00082 0.00082 2.11071 R10 2.12596 -0.00037 0.00000 -0.00272 -0.00272 2.12323 R11 2.06305 0.00109 0.00000 0.00456 0.00456 2.06761 R12 2.11991 0.00016 0.00000 -0.00229 -0.00229 2.11762 R13 2.11603 0.00014 0.00000 0.00254 0.00254 2.11857 R14 2.85690 0.00358 0.00000 0.01084 0.01053 2.86743 R15 2.10966 0.00007 0.00000 -0.00083 -0.00083 2.10883 R16 2.12722 0.00011 0.00000 0.00077 0.00077 2.12800 A1 2.06438 0.00400 0.00000 -0.02385 -0.02544 2.03895 A2 2.08304 -0.00417 0.00000 0.00353 0.00427 2.08731 A3 2.13036 0.00034 0.00000 0.02097 0.02187 2.15223 A4 2.00269 -0.00268 0.00000 -0.03017 -0.03374 1.96896 A5 1.94945 0.00104 0.00000 0.01835 0.01938 1.96883 A6 1.84104 0.00032 0.00000 0.00138 0.00243 1.84347 A7 1.92068 0.00088 0.00000 0.01056 0.01264 1.93332 A8 1.87044 0.00131 0.00000 0.00291 0.00275 1.87319 A9 1.87145 -0.00078 0.00000 -0.00266 -0.00316 1.86829 A10 1.86345 -0.00240 0.00000 0.01063 0.00978 1.87323 A11 1.97183 0.00153 0.00000 -0.00294 -0.00268 1.96915 A12 1.88780 0.00004 0.00000 -0.00278 -0.00260 1.88519 A13 1.93084 0.00057 0.00000 -0.00619 -0.00553 1.92531 A14 1.91589 0.00131 0.00000 0.00594 0.00572 1.92161 A15 1.89324 -0.00100 0.00000 -0.00415 -0.00426 1.88898 A16 2.02176 0.00413 0.00000 0.00546 0.00441 2.02617 A17 2.16563 -0.00173 0.00000 0.03983 0.04038 2.20601 A18 2.09385 -0.00228 0.00000 -0.04521 -0.04467 2.04918 A19 1.88585 0.00000 0.00000 -0.00406 -0.00305 1.88280 A20 1.93217 0.00030 0.00000 -0.01123 -0.00969 1.92247 A21 1.94429 -0.00050 0.00000 0.01944 0.01462 1.95892 A22 1.87177 -0.00022 0.00000 0.00411 0.00347 1.87524 A23 1.91962 0.00145 0.00000 0.01638 0.01744 1.93706 A24 1.90865 -0.00098 0.00000 -0.02461 -0.02287 1.88578 A25 1.92317 -0.00005 0.00000 0.00993 0.00686 1.93003 A26 1.95683 -0.00030 0.00000 -0.00177 -0.00070 1.95613 A27 1.87636 0.00003 0.00000 -0.00358 -0.00286 1.87349 A28 1.95690 0.00095 0.00000 0.00392 0.00492 1.96182 A29 1.87886 -0.00076 0.00000 -0.00822 -0.00741 1.87145 A30 1.86734 0.00006 0.00000 -0.00138 -0.00185 1.86549 D1 -0.76995 0.00130 0.00000 -0.10995 -0.10821 -0.87816 D2 -2.97131 0.00142 0.00000 -0.11529 -0.11394 -3.08525 D3 1.28443 0.00164 0.00000 -0.12218 -0.12156 1.16287 D4 2.48083 -0.00040 0.00000 -0.11780 -0.11681 2.36401 D5 0.27946 -0.00028 0.00000 -0.12314 -0.12254 0.15692 D6 -1.74798 -0.00006 0.00000 -0.13003 -0.13016 -1.87814 D7 0.15197 -0.00032 0.00000 0.02327 0.02347 0.17544 D8 -2.92255 -0.00240 0.00000 0.02380 0.02328 -2.89927 D9 -3.10193 0.00114 0.00000 0.03009 0.03111 -3.07082 D10 0.10674 -0.00094 0.00000 0.03062 0.03092 0.13765 D11 2.45015 -0.00086 0.00000 0.20173 0.20125 2.65139 D12 -1.78818 -0.00096 0.00000 0.19799 0.19826 -1.58991 D13 0.33971 -0.00235 0.00000 0.17216 0.17234 0.51205 D14 -1.61688 -0.00086 0.00000 0.21148 0.21102 -1.40586 D15 0.42799 -0.00096 0.00000 0.20774 0.20803 0.63602 D16 2.55587 -0.00234 0.00000 0.18191 0.18211 2.73798 D17 0.41251 -0.00059 0.00000 0.21550 0.21553 0.62804 D18 2.45737 -0.00069 0.00000 0.21176 0.21255 2.66992 D19 -1.69793 -0.00208 0.00000 0.18593 0.18663 -1.51130 D20 0.79869 -0.00019 0.00000 0.00900 0.00800 0.80670 D21 -2.40702 0.00181 0.00000 0.01190 0.01149 -2.39553 D22 2.92506 -0.00018 0.00000 0.00674 0.00613 2.93119 D23 -0.28065 0.00182 0.00000 0.00964 0.00962 -0.27104 D24 -1.26217 -0.00046 0.00000 -0.00219 -0.00261 -1.26478 D25 1.81530 0.00154 0.00000 0.00071 0.00088 1.81618 D26 -1.18085 0.00334 0.00000 0.07037 0.07056 -1.11029 D27 2.90965 0.00234 0.00000 0.05897 0.05933 2.96898 D28 0.86204 0.00242 0.00000 0.06387 0.06375 0.92579 D29 2.95028 0.00267 0.00000 0.07086 0.07090 3.02119 D30 0.75761 0.00168 0.00000 0.05946 0.05967 0.81728 D31 -1.29001 0.00175 0.00000 0.06436 0.06409 -1.22592 D32 0.86149 0.00272 0.00000 0.07610 0.07603 0.93752 D33 -1.33118 0.00173 0.00000 0.06470 0.06480 -1.26638 D34 2.90438 0.00181 0.00000 0.06960 0.06922 2.97361 D35 0.58794 -0.00082 0.00000 -0.14787 -0.14815 0.43979 D36 2.78058 -0.00054 0.00000 -0.13970 -0.14007 2.64051 D37 -1.45339 -0.00039 0.00000 -0.14427 -0.14417 -1.59756 D38 -1.50262 -0.00145 0.00000 -0.16610 -0.16592 -1.66854 D39 0.69002 -0.00117 0.00000 -0.15792 -0.15784 0.53219 D40 2.73924 -0.00102 0.00000 -0.16249 -0.16194 2.57730 D41 2.72938 -0.00146 0.00000 -0.16608 -0.16652 2.56286 D42 -1.36117 -0.00117 0.00000 -0.15791 -0.15843 -1.51960 D43 0.68804 -0.00103 0.00000 -0.16248 -0.16253 0.52552 Item Value Threshold Converged? Maximum Force 0.019215 0.000450 NO RMS Force 0.002557 0.000300 NO Maximum Displacement 0.356313 0.001800 NO RMS Displacement 0.081561 0.001200 NO Predicted change in Energy=-7.413773D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.439943 2.511070 0.210602 2 6 0 0.000225 2.242366 -0.029093 3 6 0 -0.751377 4.836436 0.068543 4 6 0 -1.803132 3.814548 0.377285 5 1 0 -2.132484 1.672407 0.339713 6 1 0 -2.759049 4.177428 0.766733 7 6 0 0.586723 3.107712 -1.142328 8 1 0 1.678814 3.245055 -0.932076 9 1 0 0.497883 2.581251 -2.128132 10 6 0 -0.116743 4.447048 -1.259590 11 1 0 0.554110 5.246710 -1.654340 12 1 0 -0.950497 4.321593 -2.006040 13 1 0 -1.159060 5.874870 0.013779 14 1 0 0.214358 1.161056 -0.213135 15 1 0 0.016628 4.803092 0.887969 16 1 0 0.526388 2.525667 0.929957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484499 0.000000 3 C 2.429327 2.702524 0.000000 4 C 1.363357 2.426725 1.498588 0.000000 5 H 1.095280 2.238150 3.462957 2.167638 0.000000 6 H 2.196832 3.462859 2.225423 1.094134 2.617262 7 C 2.508740 1.527120 2.499041 2.918946 3.413302 8 H 3.401631 2.153701 3.072387 3.763336 4.314703 9 H 3.038054 2.183682 3.387018 3.618397 3.719555 10 C 2.767731 2.527534 1.522604 2.433788 3.784127 11 H 3.864969 3.460390 2.200215 3.425665 4.895884 12 H 2.903628 3.022478 2.146767 2.581534 3.730662 13 H 3.381240 3.813248 1.116937 2.189039 4.326024 14 H 2.176879 1.117567 3.810565 3.385245 2.464709 15 H 2.798891 2.720036 1.123566 2.132966 3.836725 16 H 2.093834 1.129994 2.777475 2.719066 2.854127 6 7 8 9 10 6 H 0.000000 7 C 3.997873 0.000000 8 H 4.842510 1.120595 0.000000 9 H 4.640649 1.121099 1.807148 0.000000 10 C 3.340728 1.517378 2.185424 2.147866 0.000000 11 H 4.240517 2.199667 2.406916 2.707824 1.115943 12 H 3.313596 2.140689 3.037368 2.267487 1.126087 13 H 2.451165 3.470087 3.982976 4.263938 2.178662 14 H 4.347389 2.188955 2.646613 2.400949 3.464454 15 H 2.847900 2.705814 2.915975 3.776910 2.180956 16 H 3.680903 2.153319 2.304946 3.058727 2.983193 11 12 13 14 15 11 H 0.000000 12 H 1.800938 0.000000 13 H 2.472278 2.556529 0.000000 14 H 4.345696 3.815808 4.915059 0.000000 15 H 2.636099 3.089088 1.815257 3.809981 0.000000 16 H 3.752790 3.745213 3.859698 1.807259 2.334156 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.515579 1.322099 -0.276991 2 6 0 -0.823807 1.091635 0.320228 3 6 0 0.919434 -0.971319 0.414940 4 6 0 1.435366 0.326933 -0.127390 5 1 0 0.749185 2.295222 -0.722072 6 1 0 2.511615 0.405074 -0.308256 7 6 0 -1.424349 -0.255737 -0.074782 8 1 0 -2.109729 -0.581818 0.749632 9 1 0 -2.043634 -0.145362 -1.002773 10 6 0 -0.359289 -1.302915 -0.342182 11 1 0 -0.717197 -2.337959 -0.127904 12 1 0 -0.118954 -1.260979 -1.441524 13 1 0 1.655815 -1.805316 0.316240 14 1 0 -1.540965 1.922355 0.109174 15 1 0 0.695567 -0.827420 1.506535 16 1 0 -0.659311 1.072025 1.438012 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8052158 4.6237219 2.7299966 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8735291212 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=883512. SCF Done: E(RAM1) = -0.460755312184E-02 A.U. after 11 cycles Convg = 0.6303D-08 -V/T = 0.9998 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 -0.009380423 0.028453945 0.009847745 2 6 0.001759642 0.001158029 -0.003398075 3 6 -0.004363619 -0.003007988 -0.000454636 4 6 0.014490709 -0.018738698 -0.000610256 5 1 0.000965058 -0.000035787 0.000135346 6 1 -0.002367449 -0.003731743 -0.005021317 7 6 0.000239623 -0.002379841 0.000413594 8 1 0.000018405 0.001418159 -0.000986612 9 1 0.000911704 -0.001759236 0.000864250 10 6 -0.004361005 -0.002949799 -0.000021870 11 1 0.002685238 -0.000771665 0.003153008 12 1 0.000825970 0.003017586 -0.001210839 13 1 -0.002133179 -0.000813502 0.000386080 14 1 -0.001969573 0.000060869 -0.002326181 15 1 0.001087101 0.002889303 -0.000511227 16 1 0.001591799 -0.002809631 -0.000259010 ------------------------------------------------------------------- Cartesian Forces: Max 0.028453945 RMS 0.006040278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025134332 RMS 0.003170464 Search for a saddle point. Step number 9 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00908 0.00076 0.01179 0.02052 0.02491 Eigenvalues --- 0.03046 0.03654 0.03771 0.03846 0.04047 Eigenvalues --- 0.04178 0.04956 0.05246 0.06268 0.06940 Eigenvalues --- 0.07033 0.07223 0.07406 0.07843 0.07995 Eigenvalues --- 0.08652 0.09174 0.10441 0.16859 0.18331 Eigenvalues --- 0.23753 0.28569 0.29739 0.31993 0.32140 Eigenvalues --- 0.32341 0.32439 0.33300 0.33585 0.34047 Eigenvalues --- 0.34632 0.37996 0.38823 0.39093 0.42978 Eigenvalues --- 0.43360 0.54044 Eigenvectors required to have negative eigenvalues: D8 D25 D23 D21 D33 1 -0.33652 0.23796 0.23762 0.23183 0.22940 D30 D34 D31 D27 R2 1 0.22438 0.21912 0.21410 0.19670 -0.19152 RFO step: Lambda0=9.999066933D-03 Lambda=-4.13509875D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08383402 RMS(Int)= 0.00546043 Iteration 2 RMS(Cart)= 0.00579496 RMS(Int)= 0.00174029 Iteration 3 RMS(Cart)= 0.00001629 RMS(Int)= 0.00174022 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00174022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80530 0.00247 0.00000 0.00044 -0.00006 2.80524 R2 2.57637 -0.02513 0.00000 0.06084 0.06104 2.63741 R3 2.06978 -0.00057 0.00000 -0.00347 -0.00347 2.06631 R4 2.88584 -0.00272 0.00000 0.00120 0.00146 2.88730 R5 2.11190 -0.00005 0.00000 -0.00226 -0.00226 2.10964 R6 2.13538 -0.00018 0.00000 0.00373 0.00373 2.13911 R7 2.83192 -0.00404 0.00000 -0.01066 -0.01022 2.82170 R8 2.87730 -0.00076 0.00000 0.00700 0.00634 2.88365 R9 2.11071 0.00000 0.00000 -0.00211 -0.00211 2.10859 R10 2.12323 0.00028 0.00000 0.00331 0.00331 2.12655 R11 2.06761 -0.00096 0.00000 -0.00503 -0.00503 2.06259 R12 2.11762 0.00001 0.00000 -0.00265 -0.00265 2.11497 R13 2.11857 -0.00001 0.00000 -0.00137 -0.00137 2.11721 R14 2.86743 0.00027 0.00000 -0.00715 -0.00687 2.86056 R15 2.10883 -0.00005 0.00000 -0.00495 -0.00495 2.10388 R16 2.12800 -0.00015 0.00000 0.00711 0.00711 2.13510 A1 2.03895 0.00452 0.00000 0.00281 0.00236 2.04131 A2 2.08731 -0.00280 0.00000 0.02145 0.01950 2.10681 A3 2.15223 -0.00154 0.00000 -0.03357 -0.03543 2.11680 A4 1.96896 -0.00060 0.00000 0.01876 0.01598 1.98493 A5 1.96883 0.00090 0.00000 0.01314 0.01327 1.98210 A6 1.84347 -0.00025 0.00000 -0.02600 -0.02473 1.81874 A7 1.93332 -0.00067 0.00000 0.00522 0.00585 1.93917 A8 1.87319 0.00084 0.00000 -0.01184 -0.01130 1.86189 A9 1.86829 -0.00016 0.00000 -0.00365 -0.00389 1.86440 A10 1.87323 -0.00203 0.00000 -0.01662 -0.01616 1.85708 A11 1.96915 0.00052 0.00000 0.03253 0.03176 2.00092 A12 1.88519 0.00076 0.00000 -0.02518 -0.02450 1.86069 A13 1.92531 0.00093 0.00000 -0.01067 -0.00903 1.91627 A14 1.92161 0.00055 0.00000 0.02246 0.02042 1.94203 A15 1.88898 -0.00070 0.00000 -0.00221 -0.00202 1.88696 A16 2.02617 0.00304 0.00000 -0.02437 -0.02648 1.99969 A17 2.20601 -0.00545 0.00000 -0.07216 -0.07405 2.13196 A18 2.04918 0.00250 0.00000 0.08831 0.08322 2.13240 A19 1.88280 0.00111 0.00000 0.00405 0.00470 1.88750 A20 1.92247 0.00126 0.00000 0.00925 0.00961 1.93209 A21 1.95892 -0.00402 0.00000 -0.03241 -0.03429 1.92463 A22 1.87524 -0.00088 0.00000 0.00573 0.00535 1.88059 A23 1.93706 0.00205 0.00000 0.01808 0.01814 1.95520 A24 1.88578 0.00061 0.00000 -0.00295 -0.00201 1.88377 A25 1.93003 0.00193 0.00000 0.00558 0.00028 1.93031 A26 1.95613 -0.00041 0.00000 0.01904 0.01997 1.97610 A27 1.87349 -0.00120 0.00000 -0.01574 -0.01498 1.85851 A28 1.96182 -0.00062 0.00000 0.03403 0.03458 1.99640 A29 1.87145 -0.00031 0.00000 -0.03891 -0.03719 1.83426 A30 1.86549 0.00052 0.00000 -0.01003 -0.01020 1.85529 D1 -0.87816 0.00083 0.00000 -0.01079 -0.01045 -0.88861 D2 -3.08525 0.00149 0.00000 -0.04453 -0.04400 -3.12926 D3 1.16287 0.00137 0.00000 -0.03115 -0.03102 1.13185 D4 2.36401 -0.00098 0.00000 0.09054 0.09061 2.45462 D5 0.15692 -0.00031 0.00000 0.05680 0.05705 0.21398 D6 -1.87814 -0.00043 0.00000 0.07019 0.07004 -1.80810 D7 0.17544 -0.00196 0.00000 0.06703 0.06829 0.24373 D8 -2.89927 -0.00371 0.00000 0.21435 0.20622 -2.69305 D9 -3.07082 -0.00014 0.00000 -0.03486 -0.02991 -3.10073 D10 0.13765 -0.00189 0.00000 0.11246 0.10802 0.24567 D11 2.65139 -0.00194 0.00000 -0.10059 -0.10029 2.55110 D12 -1.58991 -0.00166 0.00000 -0.08631 -0.08571 -1.67562 D13 0.51205 -0.00269 0.00000 -0.10526 -0.10427 0.40778 D14 -1.40586 -0.00176 0.00000 -0.06354 -0.06380 -1.46966 D15 0.63602 -0.00148 0.00000 -0.04926 -0.04922 0.58681 D16 2.73798 -0.00251 0.00000 -0.06821 -0.06777 2.67021 D17 0.62804 -0.00182 0.00000 -0.07196 -0.07188 0.55616 D18 2.66992 -0.00154 0.00000 -0.05768 -0.05730 2.61262 D19 -1.51130 -0.00257 0.00000 -0.07663 -0.07586 -1.58716 D20 0.80670 -0.00006 0.00000 -0.04317 -0.04340 0.76330 D21 -2.39553 0.00120 0.00000 -0.18270 -0.18763 -2.58316 D22 2.93119 0.00004 0.00000 -0.04757 -0.04623 2.88497 D23 -0.27104 0.00130 0.00000 -0.18710 -0.19045 -0.46149 D24 -1.26478 -0.00002 0.00000 -0.04721 -0.04616 -1.31093 D25 1.81618 0.00125 0.00000 -0.18675 -0.19039 1.62579 D26 -1.11029 0.00194 0.00000 -0.09794 -0.09861 -1.20891 D27 2.96898 0.00157 0.00000 -0.16179 -0.16158 2.80740 D28 0.92579 0.00191 0.00000 -0.15055 -0.15089 0.77490 D29 3.02119 0.00204 0.00000 -0.12066 -0.12168 2.89951 D30 0.81728 0.00167 0.00000 -0.18452 -0.18464 0.63264 D31 -1.22592 0.00201 0.00000 -0.17328 -0.17395 -1.39987 D32 0.93752 0.00198 0.00000 -0.12540 -0.12631 0.81122 D33 -1.26638 0.00161 0.00000 -0.18925 -0.18928 -1.45566 D34 2.97361 0.00195 0.00000 -0.17801 -0.17859 2.79502 D35 0.43979 -0.00139 0.00000 0.14730 0.14697 0.58676 D36 2.64051 -0.00089 0.00000 0.20293 0.20228 2.84280 D37 -1.59756 -0.00081 0.00000 0.18555 0.18518 -1.41237 D38 -1.66854 -0.00147 0.00000 0.15173 0.15215 -1.51639 D39 0.53219 -0.00098 0.00000 0.20736 0.20746 0.73965 D40 2.57730 -0.00089 0.00000 0.18999 0.19036 2.76766 D41 2.56286 -0.00194 0.00000 0.13630 0.13640 2.69926 D42 -1.51960 -0.00145 0.00000 0.19193 0.19171 -1.32789 D43 0.52552 -0.00136 0.00000 0.17456 0.17461 0.70013 Item Value Threshold Converged? Maximum Force 0.025134 0.000450 NO RMS Force 0.003170 0.000300 NO Maximum Displacement 0.303306 0.001800 NO RMS Displacement 0.084326 0.001200 NO Predicted change in Energy= 5.038236D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.463576 2.532503 0.139963 2 6 0 -0.023588 2.238828 -0.069397 3 6 0 -0.733810 4.850277 0.061879 4 6 0 -1.810135 3.863853 0.375049 5 1 0 -2.181728 1.722818 0.295818 6 1 0 -2.709894 4.141049 0.927236 7 6 0 0.638950 3.128639 -1.119986 8 1 0 1.698923 3.306448 -0.807846 9 1 0 0.657588 2.617728 -2.116914 10 6 0 -0.132197 4.422153 -1.273532 11 1 0 0.432126 5.236162 -1.781881 12 1 0 -1.000922 4.168308 -1.949874 13 1 0 -1.077748 5.909902 -0.000994 14 1 0 0.188171 1.160266 -0.264718 15 1 0 0.021838 4.776389 0.892470 16 1 0 0.458850 2.492984 0.922576 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484467 0.000000 3 C 2.431200 2.709486 0.000000 4 C 1.395658 2.455603 1.493179 0.000000 5 H 1.093446 2.248826 3.454301 2.174487 0.000000 6 H 2.181863 3.439181 2.270849 1.091474 2.554505 7 C 2.522591 1.527893 2.499062 2.962040 3.455005 8 H 3.390979 2.156888 3.009655 3.744787 4.334215 9 H 3.098402 2.190866 3.415758 3.721876 3.831952 10 C 2.709486 2.495725 1.525960 2.417642 3.734949 11 H 3.820595 3.481995 2.215348 3.400487 4.846922 12 H 2.693943 2.866055 2.140930 2.480481 3.523898 13 H 3.402287 3.820042 1.115819 2.205474 4.340339 14 H 2.185194 1.116373 3.817447 3.422267 2.499417 15 H 2.794234 2.714124 1.125319 2.111059 3.812610 16 H 2.075998 1.131968 2.778501 2.706910 2.821106 6 7 8 9 10 6 H 0.000000 7 C 4.053498 0.000000 8 H 4.810898 1.119192 0.000000 9 H 4.788245 1.120377 1.808971 0.000000 10 C 3.401018 1.513744 2.194234 2.142662 0.000000 11 H 4.290790 2.218678 2.505457 2.649391 1.113324 12 H 3.346505 2.111588 3.055518 2.276588 1.129848 13 H 2.579603 3.454651 3.890872 4.280995 2.174125 14 H 4.324882 2.192984 2.680198 2.403161 3.429322 15 H 2.804857 2.673178 2.804357 3.757710 2.200176 16 H 3.571705 2.146754 2.279006 3.048534 2.982268 11 12 13 14 15 11 H 0.000000 12 H 1.795037 0.000000 13 H 2.430062 2.614801 0.000000 14 H 4.355942 3.647192 4.922514 0.000000 15 H 2.744427 3.081350 1.814447 3.800408 0.000000 16 H 3.852250 3.631613 3.858685 1.805290 2.325043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.546047 1.286431 -0.310376 2 6 0 -0.795127 1.113246 0.301917 3 6 0 0.884433 -1.009994 0.412574 4 6 0 1.470378 0.260122 -0.109973 5 1 0 0.849974 2.251210 -0.725652 6 1 0 2.547428 0.434537 -0.139267 7 6 0 -1.449615 -0.229131 -0.020771 8 1 0 -2.054109 -0.544485 0.866770 9 1 0 -2.147479 -0.130296 -0.891668 10 6 0 -0.395203 -1.253290 -0.382344 11 1 0 -0.745571 -2.309109 -0.337864 12 1 0 -0.144278 -1.047764 -1.464634 13 1 0 1.554004 -1.898960 0.332165 14 1 0 -1.492526 1.960320 0.096030 15 1 0 0.661630 -0.837175 1.501994 16 1 0 -0.594547 1.117421 1.415964 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8724195 4.5586752 2.7377029 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.9000498342 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=883512. SCF Done: E(RAM1) = 0.512901715371E-02 A.U. after 11 cycles Convg = 0.7585D-08 -V/T = 1.0002 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 -0.014843585 0.057496634 0.021077141 2 6 0.000425906 0.002242960 -0.003169553 3 6 -0.004701358 -0.001518967 -0.001753260 4 6 0.025869144 -0.058518178 -0.001356539 5 1 0.001631603 -0.001665087 -0.001859780 6 1 -0.004308182 0.003796728 -0.010024043 7 6 -0.001377785 -0.002374207 0.001349482 8 1 0.000258305 0.002018256 -0.001213687 9 1 0.001359665 -0.002270977 0.000858440 10 6 -0.007727935 -0.002705113 -0.001754397 11 1 0.005442351 -0.000604159 0.004711552 12 1 0.000458378 0.005269787 -0.002721780 13 1 -0.004189879 -0.001105969 0.001324777 14 1 -0.002898908 -0.000191128 -0.003105855 15 1 0.002564665 0.003687931 -0.002260167 16 1 0.002037617 -0.003558512 -0.000102332 ------------------------------------------------------------------- Cartesian Forces: Max 0.058518178 RMS 0.013316731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.052956075 RMS 0.006145498 Search for a saddle point. Step number 10 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00008 0.00831 0.01232 0.02109 0.02532 Eigenvalues --- 0.03198 0.03705 0.03815 0.03942 0.04077 Eigenvalues --- 0.04196 0.04885 0.05219 0.06608 0.07047 Eigenvalues --- 0.07117 0.07410 0.07699 0.07868 0.08073 Eigenvalues --- 0.08815 0.09208 0.10470 0.16697 0.18138 Eigenvalues --- 0.24577 0.28403 0.30374 0.32092 0.32338 Eigenvalues --- 0.32408 0.32855 0.33556 0.33991 0.34449 Eigenvalues --- 0.34670 0.37958 0.38559 0.41685 0.42928 Eigenvalues --- 0.44493 0.57359 Eigenvectors required to have negative eigenvalues: D39 D40 D42 D43 D36 1 0.24960 0.24800 0.24584 0.24424 0.22274 D37 D38 D11 D41 D12 1 0.22114 0.22010 -0.21871 0.21634 -0.21396 RFO step: Lambda0=6.705829119D-04 Lambda=-1.68651349D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09707876 RMS(Int)= 0.02452473 Iteration 2 RMS(Cart)= 0.02219718 RMS(Int)= 0.00215107 Iteration 3 RMS(Cart)= 0.00044165 RMS(Int)= 0.00210621 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00210621 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80524 0.00161 0.00000 0.00466 0.00377 2.80901 R2 2.63741 -0.05296 0.00000 -0.15986 -0.15868 2.47873 R3 2.06631 -0.00010 0.00000 0.00562 0.00562 2.07193 R4 2.88730 -0.00211 0.00000 0.00568 0.00416 2.89146 R5 2.10964 0.00018 0.00000 0.00301 0.00301 2.11265 R6 2.13911 -0.00002 0.00000 -0.00085 -0.00085 2.13826 R7 2.82170 -0.00220 0.00000 0.00525 0.00719 2.82889 R8 2.88365 -0.00348 0.00000 -0.01329 -0.01335 2.87029 R9 2.10859 0.00017 0.00000 0.00155 0.00155 2.11014 R10 2.12655 -0.00019 0.00000 0.00032 0.00032 2.12687 R11 2.06259 -0.00056 0.00000 0.00910 0.00910 2.07169 R12 2.11497 0.00023 0.00000 0.00544 0.00544 2.12041 R13 2.11721 0.00029 0.00000 -0.00312 -0.00312 2.11409 R14 2.86056 -0.00121 0.00000 -0.00332 -0.00381 2.85675 R15 2.10388 0.00017 0.00000 -0.00056 -0.00056 2.10332 R16 2.13510 0.00009 0.00000 0.00029 0.00029 2.13540 A1 2.04131 0.00555 0.00000 0.04344 0.03772 2.07903 A2 2.10681 -0.00486 0.00000 -0.01362 -0.01688 2.08992 A3 2.11680 -0.00019 0.00000 0.00012 -0.00317 2.11363 A4 1.98493 0.00025 0.00000 0.03078 0.02339 2.00832 A5 1.98210 0.00083 0.00000 -0.01786 -0.01540 1.96670 A6 1.81874 -0.00104 0.00000 0.00049 0.00232 1.82106 A7 1.93917 -0.00132 0.00000 -0.01239 -0.00952 1.92965 A8 1.86189 0.00141 0.00000 0.00472 0.00584 1.86773 A9 1.86440 -0.00005 0.00000 -0.00563 -0.00655 1.85785 A10 1.85708 -0.00253 0.00000 -0.00192 -0.00203 1.85505 A11 2.00092 0.00066 0.00000 -0.01987 -0.02006 1.98086 A12 1.86069 0.00092 0.00000 0.02269 0.02301 1.88371 A13 1.91627 0.00073 0.00000 0.01319 0.01465 1.93092 A14 1.94203 0.00091 0.00000 -0.00998 -0.01147 1.93056 A15 1.88696 -0.00063 0.00000 -0.00440 -0.00432 1.88264 A16 1.99969 0.00688 0.00000 0.05181 0.04928 2.04897 A17 2.13196 -0.00076 0.00000 0.04382 0.04163 2.17360 A18 2.13240 -0.00546 0.00000 -0.07130 -0.07435 2.05806 A19 1.88750 0.00126 0.00000 -0.01759 -0.01596 1.87154 A20 1.93209 0.00225 0.00000 0.02023 0.02251 1.95460 A21 1.92463 -0.00568 0.00000 0.00875 0.00109 1.92571 A22 1.88059 -0.00125 0.00000 -0.00585 -0.00671 1.87388 A23 1.95520 0.00325 0.00000 -0.02436 -0.02255 1.93265 A24 1.88377 0.00033 0.00000 0.01905 0.02110 1.90487 A25 1.93031 -0.00113 0.00000 -0.02358 -0.02984 1.90046 A26 1.97610 0.00086 0.00000 0.01994 0.02251 1.99860 A27 1.85851 -0.00078 0.00000 -0.00698 -0.00587 1.85264 A28 1.99640 0.00038 0.00000 -0.00789 -0.00579 1.99061 A29 1.83426 0.00053 0.00000 0.01860 0.02025 1.85451 A30 1.85529 0.00008 0.00000 0.00125 0.00029 1.85558 D1 -0.88861 0.00054 0.00000 0.16034 0.16127 -0.72734 D2 -3.12926 0.00143 0.00000 0.16624 0.16780 -2.96146 D3 1.13185 0.00171 0.00000 0.18148 0.18169 1.31355 D4 2.45462 -0.00226 0.00000 -0.00310 -0.00325 2.45137 D5 0.21398 -0.00137 0.00000 0.00281 0.00328 0.21725 D6 -1.80810 -0.00109 0.00000 0.01805 0.01717 -1.79093 D7 0.24373 -0.00168 0.00000 0.00448 0.00487 0.24860 D8 -2.69305 -0.00456 0.00000 -0.11547 -0.12121 -2.81426 D9 -3.10073 0.00057 0.00000 0.16726 0.17010 -2.93063 D10 0.24567 -0.00231 0.00000 0.04731 0.04403 0.28970 D11 2.55110 -0.00286 0.00000 -0.27837 -0.27884 2.27226 D12 -1.67562 -0.00234 0.00000 -0.28448 -0.28397 -1.95960 D13 0.40778 -0.00413 0.00000 -0.24228 -0.24176 0.16602 D14 -1.46966 -0.00267 0.00000 -0.28765 -0.28871 -1.75836 D15 0.58681 -0.00215 0.00000 -0.29376 -0.29384 0.29297 D16 2.67021 -0.00394 0.00000 -0.25157 -0.25163 2.41858 D17 0.55616 -0.00260 0.00000 -0.29811 -0.29813 0.25803 D18 2.61262 -0.00208 0.00000 -0.30422 -0.30327 2.30936 D19 -1.58716 -0.00388 0.00000 -0.26202 -0.26105 -1.84821 D20 0.76330 0.00122 0.00000 -0.06251 -0.06322 0.70008 D21 -2.58316 0.00471 0.00000 0.07252 0.06826 -2.51490 D22 2.88497 0.00073 0.00000 -0.05965 -0.05866 2.82631 D23 -0.46149 0.00423 0.00000 0.07538 0.07281 -0.38868 D24 -1.31093 0.00098 0.00000 -0.06135 -0.06046 -1.37139 D25 1.62579 0.00448 0.00000 0.07368 0.07102 1.69681 D26 -1.20891 0.00348 0.00000 -0.00017 -0.00011 -1.20901 D27 2.80740 0.00321 0.00000 0.01439 0.01510 2.82251 D28 0.77490 0.00313 0.00000 0.00640 0.00614 0.78104 D29 2.89951 0.00385 0.00000 0.01737 0.01693 2.91644 D30 0.63264 0.00359 0.00000 0.03194 0.03214 0.66478 D31 -1.39987 0.00351 0.00000 0.02395 0.02318 -1.37669 D32 0.81122 0.00358 0.00000 0.02059 0.02016 0.83138 D33 -1.45566 0.00332 0.00000 0.03516 0.03538 -1.42029 D34 2.79502 0.00324 0.00000 0.02717 0.02641 2.82143 D35 0.58676 -0.00228 0.00000 0.16213 0.16079 0.74755 D36 2.84280 -0.00177 0.00000 0.16209 0.16085 3.00365 D37 -1.41237 -0.00113 0.00000 0.17134 0.17109 -1.24128 D38 -1.51639 -0.00215 0.00000 0.19467 0.19468 -1.32171 D39 0.73965 -0.00164 0.00000 0.19462 0.19474 0.93439 D40 2.76766 -0.00100 0.00000 0.20387 0.20498 2.97265 D41 2.69926 -0.00273 0.00000 0.20405 0.20306 2.90232 D42 -1.32789 -0.00222 0.00000 0.20401 0.20312 -1.12477 D43 0.70013 -0.00158 0.00000 0.21326 0.21336 0.91349 Item Value Threshold Converged? Maximum Force 0.052956 0.000450 NO RMS Force 0.006145 0.000300 NO Maximum Displacement 0.420021 0.001800 NO RMS Displacement 0.111341 0.001200 NO Predicted change in Energy=-1.066876D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.451672 2.576775 0.217949 2 6 0 -0.049051 2.207036 -0.106887 3 6 0 -0.730533 4.860608 0.037255 4 6 0 -1.744842 3.835880 0.439834 5 1 0 -2.214806 1.794114 0.302794 6 1 0 -2.645190 4.181923 0.960873 7 6 0 0.665075 3.156709 -1.070911 8 1 0 1.653918 3.417442 -0.609117 9 1 0 0.874569 2.672630 -2.057488 10 6 0 -0.165275 4.399915 -1.295143 11 1 0 0.355071 5.194427 -1.875508 12 1 0 -1.051611 4.080059 -1.918848 13 1 0 -1.149643 5.892044 -0.048614 14 1 0 0.048527 1.148784 -0.453922 15 1 0 0.074184 4.879242 0.823898 16 1 0 0.494125 2.270718 0.883686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486462 0.000000 3 C 2.401788 2.743472 0.000000 4 C 1.311689 2.414072 1.496984 0.000000 5 H 1.096418 2.242508 3.417158 2.099633 0.000000 6 H 2.133758 3.432233 2.231500 1.096291 2.513947 7 C 2.545212 1.530097 2.465569 2.924265 3.469503 8 H 3.321964 2.148818 2.861141 3.581474 4.293461 9 H 3.255487 2.207871 3.428053 3.801458 3.985845 10 C 2.695942 2.496833 1.518895 2.413154 3.680242 11 H 3.807753 3.495116 2.224553 3.408239 4.786586 12 H 2.643069 2.792229 2.130420 2.470541 3.393267 13 H 3.339654 3.846294 1.116640 2.195598 4.248658 14 H 2.177422 1.117968 3.824373 3.351934 2.472195 15 H 2.827856 2.832355 1.125489 2.131893 3.876732 16 H 2.079183 1.131517 2.987267 2.767618 2.811209 6 7 8 9 10 6 H 0.000000 7 C 4.017097 0.000000 8 H 4.640218 1.122072 0.000000 9 H 4.876184 1.118728 1.805522 0.000000 10 C 3.359629 1.511728 2.178381 2.155448 0.000000 11 H 4.251093 2.212640 2.539374 2.581173 1.113029 12 H 3.292820 2.125696 3.078042 2.389612 1.130003 13 H 2.486008 3.438074 3.781239 4.300887 2.179281 14 H 4.296241 2.189194 2.783554 2.361329 3.364998 15 H 2.810696 2.628037 2.585720 3.716469 2.185734 16 H 3.676134 2.152825 2.211008 2.992787 3.116983 11 12 13 14 15 11 H 0.000000 12 H 1.795118 0.000000 13 H 2.467464 2.605892 0.000000 14 H 4.299082 3.456687 4.909012 0.000000 15 H 2.732221 3.070630 1.812401 3.943324 0.000000 16 H 4.022507 3.676576 4.084747 1.801802 2.642787 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.622665 1.249060 -0.266240 2 6 0 -0.774260 1.156459 0.233354 3 6 0 0.847637 -1.050813 0.388406 4 6 0 1.444420 0.249164 -0.053034 5 1 0 0.959593 2.160750 -0.773619 6 1 0 2.537058 0.320203 -0.107343 7 6 0 -1.442612 -0.206423 0.040851 8 1 0 -1.886380 -0.501448 1.028309 9 1 0 -2.278779 -0.161887 -0.701034 10 6 0 -0.427841 -1.229220 -0.416806 11 1 0 -0.815232 -2.272326 -0.443102 12 1 0 -0.166664 -0.960588 -1.482887 13 1 0 1.528411 -1.924374 0.245844 14 1 0 -1.427993 1.973457 -0.160346 15 1 0 0.614894 -0.970009 1.486598 16 1 0 -0.684964 1.326857 1.348397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9060534 4.6280185 2.7490374 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 146.2770603938 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=883512. SCF Done: E(RAM1) = -0.162588116666E-03 A.U. after 11 cycles Convg = 0.7857D-08 -V/T = 1.0000 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 0.005987847 -0.039629552 -0.007302319 2 6 0.006312754 -0.005196606 -0.001509684 3 6 0.000058899 0.004805984 0.004866803 4 6 -0.005652050 0.048230915 0.013347961 5 1 0.003339402 -0.006102446 0.003779269 6 1 -0.004305102 0.001151538 -0.006416697 7 6 0.000130363 -0.001776662 0.003239515 8 1 0.000602400 0.001769018 -0.002543182 9 1 -0.000965515 -0.002589129 0.001066248 10 6 -0.007850094 -0.004736553 -0.004878152 11 1 0.005022901 0.000817125 0.005311608 12 1 0.001596445 0.003879979 -0.004335251 13 1 -0.003148556 -0.001302777 0.000710440 14 1 -0.002730929 0.000547628 -0.002455426 15 1 0.000604215 0.002895911 -0.001788405 16 1 0.000997022 -0.002764374 -0.001092730 ------------------------------------------------------------------- Cartesian Forces: Max 0.048230915 RMS 0.009910106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.050052040 RMS 0.005883925 Search for a saddle point. Step number 11 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00849 0.00364 0.01074 0.01937 0.02495 Eigenvalues --- 0.03026 0.03690 0.03811 0.03887 0.04033 Eigenvalues --- 0.04147 0.04901 0.05151 0.06580 0.06869 Eigenvalues --- 0.07106 0.07404 0.07461 0.07813 0.08000 Eigenvalues --- 0.08665 0.09122 0.10428 0.16263 0.17669 Eigenvalues --- 0.23912 0.28139 0.30399 0.32019 0.32332 Eigenvalues --- 0.32408 0.32891 0.33536 0.33965 0.34547 Eigenvalues --- 0.34718 0.37871 0.38148 0.41816 0.42866 Eigenvalues --- 0.45588 0.60400 Eigenvectors required to have negative eigenvalues: D9 D5 D10 D6 D22 1 -0.31754 0.24092 -0.23658 0.22078 0.19641 D41 D38 D43 D24 D40 1 -0.19638 -0.19524 -0.18339 0.18314 -0.18225 RFO step: Lambda0=3.261143125D-04 Lambda=-1.19796535D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05953812 RMS(Int)= 0.00280783 Iteration 2 RMS(Cart)= 0.00285967 RMS(Int)= 0.00088631 Iteration 3 RMS(Cart)= 0.00000450 RMS(Int)= 0.00088630 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00088630 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80901 0.00290 0.00000 0.00734 0.00722 2.81623 R2 2.47873 0.05005 0.00000 0.06862 0.06865 2.54739 R3 2.07193 0.00232 0.00000 0.00136 0.00136 2.07329 R4 2.89146 0.00004 0.00000 -0.02030 -0.02103 2.87043 R5 2.11265 0.00001 0.00000 0.00232 0.00232 2.11497 R6 2.13826 -0.00063 0.00000 -0.00394 -0.00394 2.13432 R7 2.82889 -0.00116 0.00000 -0.02426 -0.02395 2.80494 R8 2.87029 0.00674 0.00000 0.01761 0.01845 2.88875 R9 2.11014 -0.00008 0.00000 0.00185 0.00185 2.11199 R10 2.12687 -0.00077 0.00000 -0.00204 -0.00204 2.12482 R11 2.07169 0.00085 0.00000 -0.00285 -0.00285 2.06884 R12 2.12041 -0.00010 0.00000 0.00172 0.00172 2.12213 R13 2.11409 0.00000 0.00000 0.00068 0.00068 2.11477 R14 2.85675 0.00730 0.00000 0.00665 0.00632 2.86308 R15 2.10332 0.00016 0.00000 0.00674 0.00674 2.11005 R16 2.13540 0.00004 0.00000 -0.00874 -0.00874 2.12666 A1 2.07903 0.00040 0.00000 0.02080 0.01996 2.09899 A2 2.08992 -0.00604 0.00000 -0.08872 -0.08875 2.00117 A3 2.11363 0.00570 0.00000 0.06944 0.06937 2.18299 A4 2.00832 -0.00358 0.00000 0.00223 0.00206 2.01038 A5 1.96670 -0.00093 0.00000 -0.03565 -0.03573 1.93097 A6 1.82106 0.00297 0.00000 0.02656 0.02671 1.84777 A7 1.92965 0.00280 0.00000 0.00457 0.00503 1.93468 A8 1.86773 -0.00068 0.00000 -0.00542 -0.00633 1.86139 A9 1.85785 -0.00038 0.00000 0.01181 0.01205 1.86990 A10 1.85505 -0.00171 0.00000 0.00234 0.00136 1.85641 A11 1.98086 -0.00031 0.00000 -0.02058 -0.02034 1.96051 A12 1.88371 0.00101 0.00000 0.02179 0.02218 1.90589 A13 1.93092 0.00187 0.00000 -0.00172 -0.00219 1.92873 A14 1.93056 -0.00043 0.00000 -0.00708 -0.00626 1.92430 A15 1.88264 -0.00046 0.00000 0.00552 0.00547 1.88811 A16 2.04897 -0.00412 0.00000 -0.00762 -0.00882 2.04014 A17 2.17360 0.00258 0.00000 -0.04929 -0.05023 2.12337 A18 2.05806 0.00172 0.00000 0.06259 0.06159 2.11965 A19 1.87154 0.00005 0.00000 0.01651 0.01654 1.88808 A20 1.95460 -0.00356 0.00000 -0.01455 -0.01418 1.94042 A21 1.92571 0.00585 0.00000 0.01292 0.01213 1.93784 A22 1.87388 0.00076 0.00000 -0.00785 -0.00783 1.86604 A23 1.93265 -0.00311 0.00000 -0.02848 -0.02832 1.90433 A24 1.90487 -0.00023 0.00000 0.01981 0.02015 1.92502 A25 1.90046 0.00647 0.00000 0.03321 0.03286 1.93333 A26 1.99860 -0.00424 0.00000 -0.04503 -0.04518 1.95342 A27 1.85264 0.00060 0.00000 0.02289 0.02093 1.87357 A28 1.99061 -0.00268 0.00000 -0.04819 -0.04864 1.94197 A29 1.85451 -0.00100 0.00000 0.03453 0.03330 1.88781 A30 1.85558 0.00105 0.00000 0.01339 0.01452 1.87010 D1 -0.72734 0.00404 0.00000 0.05348 0.05382 -0.67352 D2 -2.96146 0.00412 0.00000 0.07780 0.07693 -2.88452 D3 1.31355 0.00328 0.00000 0.06542 0.06494 1.37849 D4 2.45137 0.00180 0.00000 0.00582 0.00837 2.45974 D5 0.21725 0.00187 0.00000 0.03014 0.03149 0.24874 D6 -1.79093 0.00104 0.00000 0.01775 0.01950 -1.77143 D7 0.24860 -0.00278 0.00000 -0.07878 -0.07973 0.16887 D8 -2.81426 -0.00552 0.00000 -0.16885 -0.16688 -2.98113 D9 -2.93063 -0.00077 0.00000 -0.03393 -0.03285 -2.96348 D10 0.28970 -0.00350 0.00000 -0.12400 -0.11999 0.16971 D11 2.27226 0.00109 0.00000 -0.00074 -0.00109 2.27117 D12 -1.95960 0.00006 0.00000 -0.00825 -0.00850 -1.96810 D13 0.16602 0.00145 0.00000 0.01618 0.01603 0.18205 D14 -1.75836 -0.00075 0.00000 -0.04463 -0.04454 -1.80290 D15 0.29297 -0.00179 0.00000 -0.05214 -0.05195 0.24102 D16 2.41858 -0.00040 0.00000 -0.02770 -0.02741 2.39117 D17 0.25803 -0.00013 0.00000 -0.03129 -0.03119 0.22684 D18 2.30936 -0.00116 0.00000 -0.03880 -0.03860 2.27076 D19 -1.84821 0.00022 0.00000 -0.01436 -0.01406 -1.86228 D20 0.70008 -0.00177 0.00000 0.02911 0.02889 0.72897 D21 -2.51490 0.00084 0.00000 0.10811 0.11067 -2.40424 D22 2.82631 -0.00080 0.00000 0.01595 0.01486 2.84116 D23 -0.38868 0.00181 0.00000 0.09495 0.09664 -0.29204 D24 -1.37139 -0.00087 0.00000 0.02503 0.02399 -1.34740 D25 1.69681 0.00174 0.00000 0.10403 0.10577 1.80258 D26 -1.20901 0.00068 0.00000 0.02832 0.02788 -1.18113 D27 2.82251 0.00219 0.00000 0.10187 0.10125 2.92376 D28 0.78104 0.00286 0.00000 0.09537 0.09539 0.87643 D29 2.91644 0.00104 0.00000 0.05307 0.05315 2.96959 D30 0.66478 0.00255 0.00000 0.12662 0.12652 0.79130 D31 -1.37669 0.00322 0.00000 0.12012 0.12066 -1.25603 D32 0.83138 0.00068 0.00000 0.05186 0.05175 0.88313 D33 -1.42029 0.00219 0.00000 0.12541 0.12512 -1.29516 D34 2.82143 0.00286 0.00000 0.11891 0.11926 2.94069 D35 0.74755 0.00172 0.00000 -0.04695 -0.04756 0.69999 D36 3.00365 -0.00068 0.00000 -0.11864 -0.11889 2.88476 D37 -1.24128 -0.00151 0.00000 -0.10648 -0.10759 -1.34887 D38 -1.32171 -0.00009 0.00000 -0.05771 -0.05769 -1.37940 D39 0.93439 -0.00249 0.00000 -0.12940 -0.12902 0.80537 D40 2.97265 -0.00333 0.00000 -0.11724 -0.11772 2.85493 D41 2.90232 0.00097 0.00000 -0.04333 -0.04335 2.85897 D42 -1.12477 -0.00143 0.00000 -0.11502 -0.11468 -1.23945 D43 0.91349 -0.00227 0.00000 -0.10286 -0.10337 0.81011 Item Value Threshold Converged? Maximum Force 0.050052 0.000450 NO RMS Force 0.005884 0.000300 NO Maximum Displacement 0.179016 0.001800 NO RMS Displacement 0.059558 0.001200 NO Predicted change in Energy=-7.526532D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.431912 2.577653 0.272782 2 6 0 -0.039890 2.198190 -0.100348 3 6 0 -0.746633 4.882108 0.048689 4 6 0 -1.758011 3.873305 0.451943 5 1 0 -2.125614 1.733425 0.371587 6 1 0 -2.726330 4.169940 0.867771 7 6 0 0.643259 3.132678 -1.083864 8 1 0 1.652652 3.399493 -0.670317 9 1 0 0.817365 2.627622 -2.067207 10 6 0 -0.163404 4.400131 -1.279596 11 1 0 0.442795 5.192672 -1.780777 12 1 0 -1.028269 4.163992 -1.959835 13 1 0 -1.186962 5.903074 -0.064505 14 1 0 -0.003583 1.140620 -0.464799 15 1 0 0.058465 4.932137 0.832019 16 1 0 0.558919 2.241267 0.856307 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.490283 0.000000 3 C 2.414609 2.779409 0.000000 4 C 1.348018 2.462311 1.484312 0.000000 5 H 1.097135 2.188373 3.452544 2.172711 0.000000 6 H 2.136565 3.470161 2.257715 1.094782 2.558059 7 C 2.540644 1.518968 2.504991 2.945051 3.426792 8 H 3.328572 2.152369 2.910616 3.621683 4.258714 9 H 3.246120 2.188111 3.464941 3.811877 3.925358 10 C 2.709321 2.500885 1.528660 2.412166 3.699729 11 H 3.817061 3.467527 2.204118 3.401369 4.816200 12 H 2.768389 2.880792 2.151553 2.536473 3.542224 13 H 3.351445 3.878560 1.117619 2.170893 4.296186 14 H 2.156204 1.119195 3.848965 3.374315 2.356687 15 H 2.842105 2.890233 1.124407 2.136625 3.900507 16 H 2.101681 1.129432 3.054628 2.862730 2.774811 6 7 8 9 10 6 H 0.000000 7 C 4.029754 0.000000 8 H 4.704762 1.122981 0.000000 9 H 4.852898 1.119089 1.801331 0.000000 10 C 3.351532 1.515075 2.161147 2.173483 0.000000 11 H 4.254896 2.183907 2.431536 2.608031 1.116593 12 H 3.298303 2.150568 3.071589 2.403815 1.125380 13 H 2.498508 3.473312 3.833841 4.330904 2.186997 14 H 4.285543 2.184020 2.808534 2.335133 3.363607 15 H 2.887438 2.692701 2.673470 3.780507 2.188875 16 H 3.809563 2.136817 2.206427 2.960236 3.121622 11 12 13 14 15 11 H 0.000000 12 H 1.803961 0.000000 13 H 2.471107 2.577182 0.000000 14 H 4.283711 3.525039 4.923575 0.000000 15 H 2.653731 3.092812 1.815919 4.007641 0.000000 16 H 3.959607 3.761209 4.159907 1.809186 2.737120 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.306787 1.373521 -0.229549 2 6 0 -1.042863 0.943451 0.233518 3 6 0 1.097198 -0.823477 0.385910 4 6 0 1.372054 0.564551 -0.062436 5 1 0 0.334514 2.362820 -0.703072 6 1 0 2.392489 0.910843 -0.255674 7 6 0 -1.362596 -0.525690 0.017508 8 1 0 -1.748527 -0.946133 0.984654 9 1 0 -2.175006 -0.655341 -0.741135 10 6 0 -0.126203 -1.295557 -0.399732 11 1 0 -0.283457 -2.396889 -0.304237 12 1 0 0.070097 -1.081441 -1.486976 13 1 0 1.963888 -1.506458 0.208544 14 1 0 -1.838066 1.593681 -0.210835 15 1 0 0.874051 -0.818738 1.487941 16 1 0 -1.056252 1.116870 1.349476 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8739639 4.5753002 2.7035861 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8317354911 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=883512. SCF Done: E(RAM1) = -0.630495727503E-02 A.U. after 12 cycles Convg = 0.2881D-08 -V/T = 0.9997 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 0.002874846 0.004312886 -0.003680065 2 6 0.000283158 -0.002156343 0.004806148 3 6 0.001655175 0.001917502 -0.002779916 4 6 0.001072396 -0.017942770 0.002499215 5 1 -0.002506288 0.002390505 0.005559318 6 1 -0.000387408 0.004177041 -0.002742985 7 6 -0.001189996 0.004453700 0.002330222 8 1 0.000743118 0.000127467 -0.001479394 9 1 -0.001817863 -0.000194198 -0.000050845 10 6 -0.001970202 0.001992611 -0.002553574 11 1 0.001878612 0.000556795 0.002764728 12 1 0.001314809 0.001967453 -0.001833035 13 1 -0.001037840 -0.000499534 0.000035497 14 1 -0.000422429 0.000378572 -0.001715425 15 1 0.000007685 0.001853060 -0.001538324 16 1 -0.000497772 -0.003334748 0.000378436 ------------------------------------------------------------------- Cartesian Forces: Max 0.017942770 RMS 0.003443738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007206957 RMS 0.001908779 Search for a saddle point. Step number 12 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.02092 0.00331 0.00857 0.02036 0.02485 Eigenvalues --- 0.03137 0.03723 0.03814 0.04018 0.04146 Eigenvalues --- 0.04744 0.05132 0.05334 0.06510 0.06863 Eigenvalues --- 0.07105 0.07368 0.07403 0.07810 0.07988 Eigenvalues --- 0.08641 0.09112 0.10466 0.16419 0.17797 Eigenvalues --- 0.24065 0.28250 0.30425 0.32077 0.32335 Eigenvalues --- 0.32408 0.32909 0.33576 0.33987 0.34570 Eigenvalues --- 0.34799 0.37947 0.38378 0.41950 0.42905 Eigenvalues --- 0.45898 0.60682 Eigenvectors required to have negative eigenvalues: D10 D9 D5 D6 D39 1 -0.27398 -0.26730 0.24989 0.22603 -0.22054 D40 D42 D36 D43 D37 1 -0.20783 -0.20783 -0.20613 -0.19512 -0.19342 RFO step: Lambda0=3.319216712D-03 Lambda=-4.52399679D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07721328 RMS(Int)= 0.00354223 Iteration 2 RMS(Cart)= 0.00406791 RMS(Int)= 0.00130956 Iteration 3 RMS(Cart)= 0.00000663 RMS(Int)= 0.00130954 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00130954 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81623 -0.00025 0.00000 -0.00908 -0.00896 2.80727 R2 2.54739 -0.00721 0.00000 0.02910 0.02947 2.57685 R3 2.07329 0.00025 0.00000 0.00277 0.00277 2.07606 R4 2.87043 0.00553 0.00000 0.01448 0.01501 2.88545 R5 2.11497 0.00019 0.00000 0.00076 0.00076 2.11573 R6 2.13432 -0.00007 0.00000 -0.00012 -0.00012 2.13419 R7 2.80494 0.00431 0.00000 0.00787 0.00779 2.81274 R8 2.88875 -0.00329 0.00000 -0.01261 -0.01376 2.87499 R9 2.11199 -0.00005 0.00000 0.00395 0.00395 2.11594 R10 2.12482 -0.00098 0.00000 -0.00511 -0.00511 2.11971 R11 2.06884 0.00043 0.00000 -0.00005 -0.00005 2.06879 R12 2.12213 0.00015 0.00000 0.00257 0.00257 2.12470 R13 2.11477 -0.00015 0.00000 -0.00103 -0.00103 2.11375 R14 2.86308 -0.00010 0.00000 -0.00441 -0.00417 2.85891 R15 2.11005 0.00017 0.00000 0.00374 0.00374 2.11380 R16 2.12666 -0.00032 0.00000 -0.00416 -0.00416 2.12250 A1 2.09899 -0.00022 0.00000 0.00316 0.00115 2.10013 A2 2.00117 0.00494 0.00000 0.04701 0.04616 2.04733 A3 2.18299 -0.00472 0.00000 -0.05080 -0.05091 2.13208 A4 2.01038 -0.00251 0.00000 -0.00828 -0.01107 1.99931 A5 1.93097 0.00091 0.00000 -0.00399 -0.00275 1.92822 A6 1.84777 0.00037 0.00000 0.00790 0.00848 1.85625 A7 1.93468 0.00079 0.00000 0.00943 0.00927 1.94394 A8 1.86139 0.00135 0.00000 0.00335 0.00511 1.86650 A9 1.86990 -0.00085 0.00000 -0.00846 -0.00883 1.86107 A10 1.85641 0.00035 0.00000 0.00982 0.00967 1.86608 A11 1.96051 0.00079 0.00000 -0.03436 -0.03389 1.92663 A12 1.90589 -0.00052 0.00000 0.02988 0.02943 1.93532 A13 1.92873 -0.00074 0.00000 -0.00731 -0.00642 1.92231 A14 1.92430 0.00030 0.00000 -0.00408 -0.00545 1.91885 A15 1.88811 -0.00017 0.00000 0.00649 0.00671 1.89482 A16 2.04014 0.00293 0.00000 0.01265 0.01071 2.05085 A17 2.12337 0.00283 0.00000 0.07849 0.07769 2.20106 A18 2.11965 -0.00576 0.00000 -0.09171 -0.09159 2.02805 A19 1.88808 -0.00068 0.00000 -0.00428 -0.00322 1.88486 A20 1.94042 -0.00073 0.00000 0.00290 0.00329 1.94371 A21 1.93784 0.00303 0.00000 0.01618 0.01366 1.95150 A22 1.86604 0.00056 0.00000 -0.00248 -0.00287 1.86317 A23 1.90433 -0.00022 0.00000 -0.01737 -0.01645 1.88788 A24 1.92502 -0.00202 0.00000 0.00362 0.00409 1.92911 A25 1.93333 -0.00261 0.00000 -0.02535 -0.02866 1.90467 A26 1.95342 -0.00005 0.00000 -0.00372 -0.00380 1.94962 A27 1.87357 0.00130 0.00000 0.01530 0.01667 1.89024 A28 1.94197 0.00196 0.00000 -0.01789 -0.01692 1.92506 A29 1.88781 -0.00019 0.00000 0.03107 0.03166 1.91947 A30 1.87010 -0.00036 0.00000 0.00452 0.00418 1.87427 D1 -0.67352 0.00144 0.00000 0.04857 0.04802 -0.62551 D2 -2.88452 0.00161 0.00000 0.04584 0.04668 -2.83784 D3 1.37849 0.00195 0.00000 0.05340 0.05377 1.43226 D4 2.45974 0.00225 0.00000 -0.03013 -0.03328 2.42646 D5 0.24874 0.00243 0.00000 -0.03286 -0.03461 0.21413 D6 -1.77143 0.00276 0.00000 -0.02530 -0.02753 -1.79895 D7 0.16887 0.00079 0.00000 0.07862 0.07901 0.24788 D8 -2.98113 -0.00001 0.00000 0.00079 -0.00237 -2.98351 D9 -2.96348 -0.00016 0.00000 0.16549 0.16385 -2.79962 D10 0.16971 -0.00096 0.00000 0.08766 0.08246 0.25217 D11 2.27117 0.00011 0.00000 -0.15121 -0.15108 2.12009 D12 -1.96810 -0.00004 0.00000 -0.15515 -0.15465 -2.12275 D13 0.18205 -0.00100 0.00000 -0.13687 -0.13697 0.04509 D14 -1.80290 0.00000 0.00000 -0.15533 -0.15598 -1.95888 D15 0.24102 -0.00016 0.00000 -0.15928 -0.15954 0.08147 D16 2.39117 -0.00111 0.00000 -0.14099 -0.14187 2.24930 D17 0.22684 0.00017 0.00000 -0.15856 -0.15869 0.06815 D18 2.27076 0.00002 0.00000 -0.16251 -0.16225 2.10850 D19 -1.86228 -0.00093 0.00000 -0.14422 -0.14458 -2.00685 D20 0.72897 0.00072 0.00000 -0.08212 -0.08179 0.64718 D21 -2.40424 0.00147 0.00000 -0.00534 -0.00935 -2.41359 D22 2.84116 0.00051 0.00000 -0.10494 -0.10306 2.73810 D23 -0.29204 0.00126 0.00000 -0.02816 -0.03062 -0.32266 D24 -1.34740 0.00045 0.00000 -0.09858 -0.09709 -1.44449 D25 1.80258 0.00120 0.00000 -0.02180 -0.02465 1.77794 D26 -1.18113 0.00252 0.00000 -0.00767 -0.00626 -1.18739 D27 2.92376 0.00196 0.00000 0.03761 0.03879 2.96255 D28 0.87643 0.00162 0.00000 0.02480 0.02552 0.90195 D29 2.96959 0.00177 0.00000 0.03222 0.03250 3.00209 D30 0.79130 0.00121 0.00000 0.07750 0.07756 0.86885 D31 -1.25603 0.00087 0.00000 0.06469 0.06429 -1.19175 D32 0.88313 0.00226 0.00000 0.03141 0.03169 0.91482 D33 -1.29516 0.00170 0.00000 0.07669 0.07675 -1.21842 D34 2.94069 0.00136 0.00000 0.06389 0.06348 3.00417 D35 0.69999 -0.00035 0.00000 0.12164 0.12199 0.82198 D36 2.88476 -0.00091 0.00000 0.08474 0.08518 2.96994 D37 -1.34887 -0.00033 0.00000 0.09893 0.09966 -1.24921 D38 -1.37940 -0.00121 0.00000 0.12804 0.12817 -1.25123 D39 0.80537 -0.00177 0.00000 0.09114 0.09136 0.89673 D40 2.85493 -0.00120 0.00000 0.10532 0.10583 2.96076 D41 2.85897 -0.00059 0.00000 0.13926 0.13899 2.99796 D42 -1.23945 -0.00115 0.00000 0.10236 0.10218 -1.13727 D43 0.81011 -0.00057 0.00000 0.11654 0.11666 0.92677 Item Value Threshold Converged? Maximum Force 0.007207 0.000450 NO RMS Force 0.001909 0.000300 NO Maximum Displacement 0.264149 0.001800 NO RMS Displacement 0.077258 0.001200 NO Predicted change in Energy=-1.129078D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.416536 2.555055 0.290485 2 6 0 -0.045421 2.157292 -0.120206 3 6 0 -0.743587 4.885143 0.030838 4 6 0 -1.714798 3.866532 0.515219 5 1 0 -2.182714 1.768180 0.317476 6 1 0 -2.642326 4.251793 0.950831 7 6 0 0.653872 3.151936 -1.043858 8 1 0 1.605628 3.480587 -0.543565 9 1 0 0.946912 2.673097 -2.011322 10 6 0 -0.195099 4.378742 -1.294797 11 1 0 0.403058 5.163388 -1.821811 12 1 0 -1.062545 4.115983 -1.958139 13 1 0 -1.252875 5.871706 -0.114294 14 1 0 -0.051277 1.127312 -0.559067 15 1 0 0.093818 5.020078 0.764840 16 1 0 0.566734 2.101486 0.827222 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485543 0.000000 3 C 2.439177 2.819826 0.000000 4 C 1.363611 2.472263 1.488437 0.000000 5 H 1.098604 2.216077 3.445098 2.158964 0.000000 6 H 2.194889 3.503993 2.202891 1.094757 2.603980 7 C 2.534428 1.526912 2.472219 2.924374 3.437184 8 H 3.268902 2.157847 2.796699 3.506451 4.245617 9 H 3.301232 2.197066 3.452730 3.859066 4.004589 10 C 2.707556 2.517321 1.521377 2.418263 3.655826 11 H 3.817868 3.483275 2.196479 3.410111 4.773908 12 H 2.760093 2.872109 2.156240 2.570050 3.456209 13 H 3.345267 3.905747 1.119708 2.151833 4.229652 14 H 2.150377 1.119595 3.866339 3.380047 2.392084 15 H 2.929593 2.999706 1.121701 2.159646 3.994692 16 H 2.104084 1.129366 3.178036 2.901399 2.816096 6 7 8 9 10 6 H 0.000000 7 C 4.006668 0.000000 8 H 4.568707 1.124342 0.000000 9 H 4.914189 1.118546 1.800071 0.000000 10 C 3.323835 1.512870 2.147941 2.174126 0.000000 11 H 4.218165 2.171188 2.431441 2.556020 1.118573 12 H 3.313044 2.170572 3.086081 2.474402 1.123177 13 H 2.385202 3.449192 3.751368 4.320750 2.177480 14 H 4.330786 2.198036 2.878103 2.344115 3.336732 15 H 2.848041 2.659888 2.523395 3.734054 2.176439 16 H 3.864863 2.147552 2.204604 2.920377 3.204567 11 12 13 14 15 11 H 0.000000 12 H 1.806553 0.000000 13 H 2.481822 2.553146 0.000000 14 H 4.253334 3.451409 4.914361 0.000000 15 H 2.609009 3.093409 1.819816 4.114293 0.000000 16 H 4.052087 3.804075 4.290920 1.803538 2.957316 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.006904 1.414985 -0.226186 2 6 0 -1.237658 0.726984 0.203418 3 6 0 1.243716 -0.602840 0.363953 4 6 0 1.223082 0.838389 -0.007364 5 1 0 -0.103884 2.348405 -0.794853 6 1 0 2.198281 1.313553 -0.154673 7 6 0 -1.202826 -0.793133 0.063806 8 1 0 -1.383799 -1.239476 1.079764 9 1 0 -2.024344 -1.160276 -0.600619 10 6 0 0.139968 -1.281339 -0.433522 11 1 0 0.200047 -2.395724 -0.357743 12 1 0 0.269686 -1.011038 -1.515944 13 1 0 2.235966 -1.056393 0.112012 14 1 0 -2.126870 1.164429 -0.317577 15 1 0 1.058973 -0.735479 1.462356 16 1 0 -1.363168 0.953735 1.302645 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8224948 4.5971452 2.6955622 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7036864580 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=883512. SCF Done: E(RAM1) = -0.475572269605E-02 A.U. after 12 cycles Convg = 0.3762D-08 -V/T = 0.9998 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 -0.010292946 0.029944816 -0.000595146 2 6 0.001242200 0.000395971 0.001726640 3 6 -0.001709979 0.002089649 0.000919711 4 6 0.009597528 -0.026399400 -0.007304552 5 1 0.002445995 -0.000564761 0.008780831 6 1 -0.002345642 -0.005182272 -0.000998736 7 6 -0.000520327 -0.001525136 0.003042472 8 1 0.000807593 -0.000555134 -0.001404040 9 1 -0.002475668 -0.001150901 0.000025378 10 6 0.002081920 0.001451515 -0.002825008 11 1 0.000532804 0.000759810 0.001960072 12 1 0.001551035 0.000319395 -0.001421673 13 1 0.000581039 0.000391155 0.000783914 14 1 -0.000189822 0.001239239 -0.002579832 15 1 -0.000591029 0.001370619 0.000216819 16 1 -0.000714701 -0.002584567 -0.000326848 ------------------------------------------------------------------- Cartesian Forces: Max 0.029944816 RMS 0.006518826 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.028747748 RMS 0.003532405 Search for a saddle point. Step number 13 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01467 -0.00568 0.00989 0.02233 0.02464 Eigenvalues --- 0.03205 0.03724 0.03811 0.04013 0.04159 Eigenvalues --- 0.04883 0.05147 0.05780 0.06244 0.06764 Eigenvalues --- 0.07092 0.07276 0.07405 0.07790 0.07974 Eigenvalues --- 0.08595 0.09076 0.10430 0.15986 0.17603 Eigenvalues --- 0.23674 0.28049 0.30386 0.32028 0.32332 Eigenvalues --- 0.32408 0.32916 0.33536 0.33944 0.34527 Eigenvalues --- 0.34820 0.37877 0.38054 0.41848 0.42860 Eigenvalues --- 0.46035 0.61127 Eigenvectors required to have negative eigenvalues: D10 D39 D5 D36 D40 1 0.27375 0.22883 -0.21205 0.20862 0.20649 D42 D9 A2 D6 D23 1 0.20494 0.19918 -0.19016 -0.18869 -0.18841 RFO step: Lambda0=2.644560264D-03 Lambda=-1.02861206D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.853 Iteration 1 RMS(Cart)= 0.07871221 RMS(Int)= 0.00484340 Iteration 2 RMS(Cart)= 0.00540087 RMS(Int)= 0.00109134 Iteration 3 RMS(Cart)= 0.00001803 RMS(Int)= 0.00109112 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00109112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80727 0.00080 0.00000 0.00545 0.00469 2.81196 R2 2.57685 -0.02875 0.00000 -0.06745 -0.06755 2.50930 R3 2.07606 -0.00109 0.00000 0.00328 0.00328 2.07934 R4 2.88545 -0.00161 0.00000 -0.03134 -0.03182 2.85362 R5 2.11573 -0.00013 0.00000 0.00141 0.00141 2.11714 R6 2.13419 -0.00053 0.00000 -0.00124 -0.00124 2.13296 R7 2.81274 0.00347 0.00000 0.00016 0.00077 2.81351 R8 2.87499 0.00160 0.00000 0.03186 0.03212 2.90710 R9 2.11594 -0.00002 0.00000 -0.00120 -0.00120 2.11474 R10 2.11971 -0.00013 0.00000 -0.00005 -0.00005 2.11966 R11 2.06879 -0.00023 0.00000 0.00790 0.00790 2.07670 R12 2.12470 -0.00010 0.00000 0.00297 0.00297 2.12767 R13 2.11375 -0.00018 0.00000 -0.00338 -0.00338 2.11036 R14 2.85891 0.00046 0.00000 0.00158 0.00203 2.86094 R15 2.11380 -0.00011 0.00000 -0.00335 -0.00335 2.11045 R16 2.12250 -0.00043 0.00000 0.00055 0.00055 2.12305 A1 2.10013 0.00316 0.00000 0.02452 0.02301 2.12315 A2 2.04733 -0.00123 0.00000 -0.08486 -0.08419 1.96314 A3 2.13208 -0.00173 0.00000 0.06100 0.06174 2.19382 A4 1.99931 -0.00006 0.00000 0.02834 0.02516 2.02447 A5 1.92822 0.00073 0.00000 -0.01490 -0.01421 1.91401 A6 1.85625 -0.00031 0.00000 -0.00183 -0.00050 1.85575 A7 1.94394 -0.00071 0.00000 0.00093 0.00226 1.94620 A8 1.86650 0.00039 0.00000 -0.01909 -0.01863 1.84787 A9 1.86107 -0.00002 0.00000 0.00477 0.00434 1.86540 A10 1.86608 -0.00263 0.00000 -0.01812 -0.01862 1.84746 A11 1.92663 0.00230 0.00000 0.01400 0.01368 1.94031 A12 1.93532 -0.00065 0.00000 -0.00861 -0.00789 1.92743 A13 1.92231 0.00062 0.00000 -0.00545 -0.00431 1.91799 A14 1.91885 0.00160 0.00000 0.02473 0.02388 1.94273 A15 1.89482 -0.00119 0.00000 -0.00632 -0.00639 1.88843 A16 2.05085 0.00462 0.00000 0.02382 0.02270 2.07355 A17 2.20106 -0.00803 0.00000 -0.18420 -0.18425 2.01680 A18 2.02805 0.00350 0.00000 0.16353 0.16387 2.19193 A19 1.88486 -0.00049 0.00000 -0.00974 -0.01004 1.87481 A20 1.94371 0.00079 0.00000 0.02235 0.02340 1.96711 A21 1.95150 -0.00145 0.00000 -0.03230 -0.03423 1.91727 A22 1.86317 -0.00001 0.00000 0.00081 0.00064 1.86381 A23 1.88788 0.00172 0.00000 -0.00638 -0.00684 1.88104 A24 1.92911 -0.00045 0.00000 0.02503 0.02611 1.95522 A25 1.90467 -0.00115 0.00000 0.01379 0.01108 1.91574 A26 1.94962 0.00052 0.00000 0.00587 0.00679 1.95641 A27 1.89024 0.00019 0.00000 -0.01158 -0.01109 1.87915 A28 1.92506 0.00191 0.00000 0.00825 0.00855 1.93360 A29 1.91947 -0.00139 0.00000 -0.02063 -0.01949 1.89998 A30 1.87427 -0.00013 0.00000 0.00305 0.00270 1.87698 D1 -0.62551 0.00081 0.00000 0.10726 0.10833 -0.51717 D2 -2.83784 0.00121 0.00000 0.09577 0.09706 -2.74078 D3 1.43226 0.00105 0.00000 0.09862 0.09930 1.53156 D4 2.42646 0.00309 0.00000 0.11843 0.11821 2.54468 D5 0.21413 0.00349 0.00000 0.10693 0.10694 0.32107 D6 -1.79895 0.00332 0.00000 0.10978 0.10918 -1.68978 D7 0.24788 -0.00162 0.00000 -0.02059 -0.01840 0.22948 D8 -2.98351 -0.00016 0.00000 0.03248 0.02836 -2.95515 D9 -2.79962 -0.00405 0.00000 -0.02455 -0.02172 -2.82135 D10 0.25217 -0.00259 0.00000 0.02851 0.02503 0.27720 D11 2.12009 -0.00031 0.00000 -0.17153 -0.17141 1.94868 D12 -2.12275 -0.00017 0.00000 -0.16384 -0.16359 -2.28633 D13 0.04509 -0.00125 0.00000 -0.13837 -0.13784 -0.09275 D14 -1.95888 0.00002 0.00000 -0.16791 -0.16810 -2.12697 D15 0.08147 0.00016 0.00000 -0.16022 -0.16028 -0.07881 D16 2.24930 -0.00092 0.00000 -0.13475 -0.13453 2.11478 D17 0.06815 -0.00016 0.00000 -0.17287 -0.17257 -0.10442 D18 2.10850 -0.00002 0.00000 -0.16519 -0.16475 1.94375 D19 -2.00685 -0.00110 0.00000 -0.13972 -0.13900 -2.14585 D20 0.64718 0.00055 0.00000 -0.05313 -0.05322 0.59396 D21 -2.41359 -0.00015 0.00000 -0.08347 -0.08630 -2.49988 D22 2.73810 0.00100 0.00000 -0.06275 -0.06207 2.67603 D23 -0.32266 0.00030 0.00000 -0.09309 -0.09515 -0.41781 D24 -1.44449 0.00060 0.00000 -0.06707 -0.06631 -1.51079 D25 1.77794 -0.00010 0.00000 -0.09741 -0.09938 1.67855 D26 -1.18739 0.00356 0.00000 0.00981 0.00942 -1.17797 D27 2.96255 0.00160 0.00000 -0.01400 -0.01392 2.94863 D28 0.90195 0.00133 0.00000 -0.01391 -0.01421 0.88774 D29 3.00209 0.00201 0.00000 0.00687 0.00641 3.00850 D30 0.86885 0.00005 0.00000 -0.01694 -0.01694 0.85192 D31 -1.19175 -0.00022 0.00000 -0.01685 -0.01722 -1.20897 D32 0.91482 0.00210 0.00000 0.00256 0.00197 0.91680 D33 -1.21842 0.00014 0.00000 -0.02125 -0.02137 -1.23979 D34 3.00417 -0.00013 0.00000 -0.02116 -0.02166 2.98251 D35 0.82198 -0.00242 0.00000 0.08805 0.08750 0.90947 D36 2.96994 -0.00129 0.00000 0.11000 0.10943 3.07936 D37 -1.24921 -0.00113 0.00000 0.10609 0.10591 -1.14330 D38 -1.25123 -0.00205 0.00000 0.12329 0.12317 -1.12806 D39 0.89673 -0.00092 0.00000 0.14524 0.14511 1.04183 D40 2.96076 -0.00076 0.00000 0.14134 0.14159 3.10235 D41 2.99796 -0.00279 0.00000 0.11217 0.11186 3.10982 D42 -1.13727 -0.00166 0.00000 0.13412 0.13379 -1.00348 D43 0.92677 -0.00150 0.00000 0.13022 0.13027 1.05704 Item Value Threshold Converged? Maximum Force 0.028748 0.000450 NO RMS Force 0.003532 0.000300 NO Maximum Displacement 0.275449 0.001800 NO RMS Displacement 0.078830 0.001200 NO Predicted change in Energy=-5.215831D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.418727 2.617269 0.310715 2 6 0 -0.083376 2.167363 -0.167444 3 6 0 -0.738129 4.926586 0.012510 4 6 0 -1.685235 3.899876 0.527791 5 1 0 -2.142733 1.791204 0.375314 6 1 0 -2.630546 4.106031 1.048902 7 6 0 0.679225 3.150875 -1.022700 8 1 0 1.570278 3.495526 -0.426949 9 1 0 1.076088 2.690403 -1.959509 10 6 0 -0.183428 4.362153 -1.306700 11 1 0 0.387462 5.128658 -1.884451 12 1 0 -1.058131 4.045451 -1.936603 13 1 0 -1.259786 5.898044 -0.178442 14 1 0 -0.179487 1.171968 -0.672535 15 1 0 0.082731 5.109707 0.754675 16 1 0 0.546640 2.007193 0.755277 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488023 0.000000 3 C 2.425919 2.841548 0.000000 4 C 1.327867 2.459859 1.488845 0.000000 5 H 1.100337 2.162645 3.454730 2.163111 0.000000 6 H 2.056657 3.424326 2.308389 1.098940 2.459696 7 C 2.542466 1.510072 2.496738 2.925012 3.430247 8 H 3.201505 2.136804 2.751328 3.416635 4.163507 9 H 3.373925 2.197595 3.490094 3.908247 4.076858 10 C 2.680786 2.474877 1.538373 2.415467 3.643875 11 H 3.793171 3.455295 2.215005 3.409529 4.758889 12 H 2.687037 2.758130 2.162831 2.547094 3.406310 13 H 3.320847 3.911783 1.119071 2.161585 4.237024 14 H 2.142753 1.120342 3.857269 3.339093 2.309930 15 H 2.943421 3.087925 1.121675 2.154268 4.013610 16 H 2.105349 1.128711 3.274934 2.935177 2.724656 6 7 8 9 10 6 H 0.000000 7 C 4.019756 0.000000 8 H 4.494193 1.125913 0.000000 9 H 4.979325 1.116757 1.800330 0.000000 10 C 3.406295 1.513942 2.144876 2.192553 0.000000 11 H 4.331131 2.177008 2.488069 2.534744 1.116799 12 H 3.374818 2.157287 3.080586 2.528156 1.123469 13 H 2.568398 3.466911 3.720634 4.349422 2.188715 14 H 4.192822 2.185423 2.919060 2.353384 3.252608 15 H 2.907887 2.711437 2.492912 3.769163 2.208834 16 H 3.819142 2.118205 2.158849 2.849063 3.214123 11 12 13 14 15 11 H 0.000000 12 H 1.807151 0.000000 13 H 2.493160 2.562010 0.000000 14 H 4.176789 3.259875 4.873086 0.000000 15 H 2.656728 3.110817 1.815086 4.196603 0.000000 16 H 4.091093 3.738449 4.390186 1.806519 3.137006 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.192604 1.386947 -0.201113 2 6 0 -1.145984 0.848581 0.162969 3 6 0 1.191980 -0.757034 0.337109 4 6 0 1.303821 0.690424 0.006935 5 1 0 0.129892 2.356762 -0.717123 6 1 0 2.242999 1.245430 -0.125664 7 6 0 -1.292185 -0.653439 0.109303 8 1 0 -1.418160 -1.017827 1.167146 9 1 0 -2.200047 -0.978346 -0.454051 10 6 0 -0.027478 -1.273577 -0.445642 11 1 0 -0.093769 -2.388327 -0.432294 12 1 0 0.094170 -0.954371 -1.515919 13 1 0 2.109913 -1.315163 0.023725 14 1 0 -1.936099 1.360170 -0.444616 15 1 0 1.056659 -0.897408 1.441708 16 1 0 -1.322101 1.137662 1.239726 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8853899 4.5882904 2.6983653 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8938676481 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=883512. SCF Done: E(RAM1) = -0.222751436263E-02 A.U. after 12 cycles Convg = 0.2299D-08 -V/T = 0.9999 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 0.012552126 -0.022919325 -0.014871974 2 6 0.002827785 -0.011665731 0.006158755 3 6 -0.003870925 -0.002609885 -0.004747888 4 6 -0.009010639 0.003519842 0.006479155 5 1 -0.002278592 0.003028405 0.010668185 6 1 0.000958595 0.015085663 -0.003470029 7 6 0.000124708 0.011105852 0.004274373 8 1 0.002257044 0.000212133 -0.002990761 9 1 -0.003715779 -0.000758967 -0.000897953 10 6 -0.000331927 0.005985720 0.000898800 11 1 0.000797807 0.001548648 0.003014563 12 1 0.001114857 0.001725093 -0.002079216 13 1 -0.000241948 -0.000549036 0.000594779 14 1 0.000470923 0.000703172 -0.002458069 15 1 0.000066916 0.000268444 -0.002043436 16 1 -0.001720951 -0.004680028 0.001470716 ------------------------------------------------------------------- Cartesian Forces: Max 0.022919325 RMS 0.006294365 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.023516151 RMS 0.004443665 Search for a saddle point. Step number 14 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01510 -0.00508 0.01009 0.02164 0.02468 Eigenvalues --- 0.03192 0.03721 0.03808 0.04008 0.04140 Eigenvalues --- 0.04889 0.05111 0.06257 0.06603 0.07062 Eigenvalues --- 0.07211 0.07393 0.07781 0.07954 0.08333 Eigenvalues --- 0.08956 0.09063 0.10407 0.15670 0.17153 Eigenvalues --- 0.23248 0.28037 0.30369 0.32053 0.32331 Eigenvalues --- 0.32409 0.32917 0.33510 0.33952 0.34490 Eigenvalues --- 0.34838 0.37811 0.38034 0.41812 0.42924 Eigenvalues --- 0.46315 0.62423 Eigenvectors required to have negative eigenvalues: D5 D6 D2 D15 D4 1 0.32483 0.30504 0.25336 -0.24021 0.23798 D3 D14 D10 D18 D16 1 0.23357 -0.22164 -0.21617 -0.21495 -0.19992 RFO step: Lambda0=6.489019288D-03 Lambda=-1.10454662D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09345759 RMS(Int)= 0.01307920 Iteration 2 RMS(Cart)= 0.01226028 RMS(Int)= 0.00133009 Iteration 3 RMS(Cart)= 0.00014677 RMS(Int)= 0.00132177 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00132177 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81196 0.00297 0.00000 -0.00081 -0.00106 2.81089 R2 2.50930 0.02352 0.00000 0.01529 0.01579 2.52510 R3 2.07934 -0.00015 0.00000 -0.00348 -0.00348 2.07586 R4 2.85362 0.01258 0.00000 0.01764 0.01631 2.86993 R5 2.11714 0.00044 0.00000 -0.00232 -0.00232 2.11482 R6 2.13296 0.00091 0.00000 0.00119 0.00119 2.13414 R7 2.81351 -0.00188 0.00000 0.00406 0.00505 2.81855 R8 2.90710 -0.00775 0.00000 -0.01630 -0.01540 2.89171 R9 2.11474 -0.00047 0.00000 -0.00085 -0.00085 2.11388 R10 2.11966 -0.00126 0.00000 0.00057 0.00057 2.12023 R11 2.07670 0.00036 0.00000 -0.00451 -0.00451 2.07219 R12 2.12767 0.00027 0.00000 -0.00409 -0.00409 2.12357 R13 2.11036 -0.00025 0.00000 0.00325 0.00325 2.11361 R14 2.86094 0.00218 0.00000 0.00324 0.00249 2.86342 R15 2.11045 -0.00009 0.00000 0.00044 0.00044 2.11089 R16 2.12305 -0.00019 0.00000 0.00152 0.00152 2.12457 A1 2.12315 -0.00151 0.00000 -0.01989 -0.02245 2.10070 A2 1.96314 0.00790 0.00000 0.04305 0.04436 2.00750 A3 2.19382 -0.00627 0.00000 -0.02237 -0.02122 2.17260 A4 2.02447 -0.00777 0.00000 -0.00918 -0.01454 2.00993 A5 1.91401 0.00274 0.00000 0.01583 0.01728 1.93129 A6 1.85575 0.00151 0.00000 -0.00547 -0.00363 1.85212 A7 1.94620 0.00255 0.00000 -0.00424 -0.00166 1.94454 A8 1.84787 0.00304 0.00000 0.00596 0.00631 1.85419 A9 1.86540 -0.00177 0.00000 -0.00325 -0.00387 1.86154 A10 1.84746 0.00419 0.00000 0.01041 0.00913 1.85659 A11 1.94031 -0.00057 0.00000 0.00391 0.00456 1.94486 A12 1.92743 -0.00140 0.00000 -0.00602 -0.00592 1.92151 A13 1.91799 -0.00137 0.00000 0.00107 0.00153 1.91953 A14 1.94273 -0.00148 0.00000 -0.00840 -0.00822 1.93451 A15 1.88843 0.00061 0.00000 -0.00088 -0.00106 1.88737 A16 2.07355 -0.00010 0.00000 -0.00849 -0.01039 2.06317 A17 2.01680 0.01586 0.00000 0.08087 0.08179 2.09859 A18 2.19193 -0.01578 0.00000 -0.07267 -0.07174 2.12019 A19 1.87481 -0.00068 0.00000 0.00233 0.00323 1.87804 A20 1.96711 -0.00324 0.00000 -0.02066 -0.01838 1.94873 A21 1.91727 0.00797 0.00000 0.03223 0.02581 1.94307 A22 1.86381 0.00128 0.00000 0.00508 0.00430 1.86811 A23 1.88104 -0.00203 0.00000 0.01714 0.01805 1.89910 A24 1.95522 -0.00344 0.00000 -0.03381 -0.03121 1.92401 A25 1.91574 -0.00082 0.00000 0.01866 0.01496 1.93070 A26 1.95641 -0.00118 0.00000 -0.00519 -0.00395 1.95246 A27 1.87915 0.00069 0.00000 -0.00476 -0.00389 1.87526 A28 1.93360 0.00167 0.00000 0.00141 0.00286 1.93646 A29 1.89998 -0.00017 0.00000 -0.00735 -0.00664 1.89334 A30 1.87698 -0.00017 0.00000 -0.00368 -0.00429 1.87269 D1 -0.51717 0.00301 0.00000 -0.13780 -0.13602 -0.65319 D2 -2.74078 0.00344 0.00000 -0.13842 -0.13696 -2.87773 D3 1.53156 0.00336 0.00000 -0.13949 -0.13900 1.39257 D4 2.54468 0.00431 0.00000 -0.12835 -0.12717 2.41751 D5 0.32107 0.00474 0.00000 -0.12898 -0.12810 0.19297 D6 -1.68978 0.00466 0.00000 -0.13005 -0.13014 -1.81992 D7 0.22948 0.00090 0.00000 -0.00548 -0.00513 0.22435 D8 -2.95515 0.00004 0.00000 -0.01421 -0.01476 -2.96991 D9 -2.82135 -0.00129 0.00000 -0.01933 -0.01795 -2.83929 D10 0.27720 -0.00215 0.00000 -0.02805 -0.02758 0.24963 D11 1.94868 0.00124 0.00000 0.24477 0.24437 2.19305 D12 -2.28633 0.00053 0.00000 0.24069 0.24123 -2.04511 D13 -0.09275 -0.00023 0.00000 0.20578 0.20630 0.11355 D14 -2.12697 0.00076 0.00000 0.25532 0.25468 -1.87229 D15 -0.07881 0.00005 0.00000 0.25125 0.25154 0.17273 D16 2.11478 -0.00072 0.00000 0.21634 0.21661 2.33139 D17 -0.10442 0.00170 0.00000 0.25275 0.25287 0.14846 D18 1.94375 0.00099 0.00000 0.24867 0.24973 2.19348 D19 -2.14585 0.00023 0.00000 0.21376 0.21480 -1.93105 D20 0.59396 0.00081 0.00000 0.06401 0.06348 0.65744 D21 -2.49988 0.00086 0.00000 0.06936 0.06909 -2.43080 D22 2.67603 0.00137 0.00000 0.07370 0.07344 2.74947 D23 -0.41781 0.00143 0.00000 0.07905 0.07904 -0.33877 D24 -1.51079 0.00083 0.00000 0.07116 0.07116 -1.43964 D25 1.67855 0.00089 0.00000 0.07651 0.07676 1.75531 D26 -1.17797 0.00171 0.00000 0.02268 0.02353 -1.15444 D27 2.94863 0.00099 0.00000 0.01097 0.01169 2.96032 D28 0.88774 0.00145 0.00000 0.02148 0.02159 0.90933 D29 3.00850 0.00069 0.00000 0.01137 0.01184 3.02035 D30 0.85192 -0.00003 0.00000 -0.00034 0.00000 0.85192 D31 -1.20897 0.00042 0.00000 0.01017 0.00991 -1.19906 D32 0.91680 0.00178 0.00000 0.01715 0.01740 0.93420 D33 -1.23979 0.00106 0.00000 0.00544 0.00556 -1.23423 D34 2.98251 0.00151 0.00000 0.01595 0.01546 2.99797 D35 0.90947 0.00029 0.00000 -0.15707 -0.15760 0.75187 D36 3.07936 -0.00063 0.00000 -0.14956 -0.14994 2.92943 D37 -1.14330 0.00004 0.00000 -0.15773 -0.15754 -1.30085 D38 -1.12806 -0.00207 0.00000 -0.18698 -0.18696 -1.31502 D39 1.04183 -0.00299 0.00000 -0.17947 -0.17930 0.86253 D40 3.10235 -0.00232 0.00000 -0.18764 -0.18691 2.91544 D41 3.10982 -0.00041 0.00000 -0.18457 -0.18531 2.92451 D42 -1.00348 -0.00134 0.00000 -0.17707 -0.17765 -1.18112 D43 1.05704 -0.00067 0.00000 -0.18524 -0.18525 0.87179 Item Value Threshold Converged? Maximum Force 0.023516 0.000450 NO RMS Force 0.004444 0.000300 NO Maximum Displacement 0.377375 0.001800 NO RMS Displacement 0.099556 0.001200 NO Predicted change in Energy=-4.843726D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.426026 2.581739 0.286895 2 6 0 -0.050259 2.180981 -0.112104 3 6 0 -0.743455 4.898324 0.038134 4 6 0 -1.721591 3.868416 0.493279 5 1 0 -2.156882 1.762399 0.321904 6 1 0 -2.682694 4.149483 0.940172 7 6 0 0.648766 3.133830 -1.065994 8 1 0 1.632746 3.417120 -0.603028 9 1 0 0.876390 2.644115 -2.045460 10 6 0 -0.167753 4.391193 -1.285867 11 1 0 0.436944 5.174635 -1.803870 12 1 0 -1.034700 4.140430 -1.956321 13 1 0 -1.236286 5.890853 -0.114552 14 1 0 -0.042302 1.132438 -0.503139 15 1 0 0.067169 5.024904 0.803441 16 1 0 0.562778 2.177447 0.836359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487461 0.000000 3 C 2.427829 2.808388 0.000000 4 C 1.336223 2.450975 1.491515 0.000000 5 H 1.098496 2.191218 3.451424 2.157349 0.000000 6 H 2.112773 3.451377 2.266072 1.096554 2.521290 7 C 2.537690 1.518704 2.504159 2.930791 3.417418 8 H 3.293313 2.145122 2.872523 3.557687 4.237321 9 H 3.277939 2.193407 3.470839 3.833225 3.947477 10 C 2.707574 2.505307 1.530226 2.419311 3.667714 11 H 3.816420 3.472952 2.205146 3.412092 4.784371 12 H 2.759469 2.865258 2.153387 2.558584 3.479172 13 H 3.338772 3.894844 1.118619 2.166847 4.252308 14 H 2.153907 1.119113 3.868655 3.361315 2.355631 15 H 2.909554 2.989968 1.121975 2.152516 3.977715 16 H 2.102546 1.129340 3.121951 2.862765 2.798835 6 7 8 9 10 6 H 0.000000 7 C 4.019313 0.000000 8 H 4.641212 1.123747 0.000000 9 H 4.883361 1.118476 1.802837 0.000000 10 C 3.367284 1.515259 2.157982 2.172441 0.000000 11 H 4.279351 2.180416 2.441480 2.579731 1.117035 12 H 3.332512 2.154062 3.077312 2.428821 1.124272 13 H 2.497380 3.472727 3.819595 4.328177 2.182366 14 H 4.261148 2.190879 2.834702 2.346894 3.353787 15 H 2.889084 2.721984 2.648425 3.799899 2.195902 16 H 3.799051 2.130964 2.180242 2.936156 3.152490 11 12 13 14 15 11 H 0.000000 12 H 1.805147 0.000000 13 H 2.483236 2.548868 0.000000 14 H 4.273281 3.484911 4.921291 0.000000 15 H 2.637655 3.100435 1.814269 4.107363 0.000000 16 H 3.996221 3.768859 4.234412 1.803447 2.890454 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194247 1.393772 -0.225318 2 6 0 -1.123082 0.863673 0.217604 3 6 0 1.171892 -0.748092 0.367119 4 6 0 1.308797 0.683373 -0.028839 5 1 0 0.152356 2.347470 -0.768825 6 1 0 2.291269 1.136986 -0.206080 7 6 0 -1.308514 -0.633483 0.042671 8 1 0 -1.603335 -1.058291 1.040381 9 1 0 -2.138100 -0.866053 -0.670551 10 6 0 -0.024954 -1.298485 -0.411483 11 1 0 -0.099852 -2.409903 -0.328380 12 1 0 0.138054 -1.054654 -1.496822 13 1 0 2.092536 -1.331598 0.115639 14 1 0 -1.958998 1.437090 -0.256583 15 1 0 0.999308 -0.827360 1.472904 16 1 0 -1.183551 1.061764 1.327790 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8471713 4.5926349 2.6965969 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7883943501 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=883512. SCF Done: E(RAM1) = -0.548602006018E-02 A.U. after 11 cycles Convg = 0.5351D-08 -V/T = 0.9997 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 0.005759459 -0.008134962 -0.009804272 2 6 0.002710769 -0.004056108 0.004552336 3 6 -0.002237987 -0.002425777 -0.001399428 4 6 -0.003028242 0.000932278 0.001586536 5 1 -0.000807165 0.001061762 0.008938804 6 1 0.000115705 0.006449163 -0.002691629 7 6 -0.000770896 0.005160830 0.002546216 8 1 0.001136821 0.000437812 -0.002290178 9 1 -0.002042948 -0.000839342 0.000036555 10 6 -0.001521586 0.001725448 0.000145953 11 1 0.001406664 0.000724706 0.002765899 12 1 0.001080004 0.001570461 -0.001875142 13 1 -0.000705647 -0.000460523 0.000608069 14 1 -0.000361683 0.000695996 -0.002688755 15 1 0.000219645 0.000648466 -0.001394769 16 1 -0.000952913 -0.003490210 0.000963804 ------------------------------------------------------------------- Cartesian Forces: Max 0.009804272 RMS 0.003192535 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008809046 RMS 0.002061252 Search for a saddle point. Step number 15 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.01082 0.00078 0.00897 0.01899 0.02459 Eigenvalues --- 0.03232 0.03731 0.03809 0.04013 0.04157 Eigenvalues --- 0.04853 0.05169 0.06278 0.06605 0.07041 Eigenvalues --- 0.07211 0.07395 0.07795 0.07971 0.08519 Eigenvalues --- 0.09073 0.10015 0.10455 0.16328 0.17733 Eigenvalues --- 0.23940 0.28500 0.30403 0.32160 0.32338 Eigenvalues --- 0.32412 0.32937 0.33574 0.34013 0.34572 Eigenvalues --- 0.35110 0.38037 0.38316 0.41974 0.43092 Eigenvalues --- 0.46796 0.63578 Eigenvectors required to have negative eigenvalues: D5 D6 D10 D2 D9 1 0.30508 0.28031 -0.27148 0.24280 -0.22087 D3 D4 D8 D15 D25 1 0.21803 0.20278 -0.18986 -0.16043 0.15291 RFO step: Lambda0=5.162835871D-03 Lambda=-2.45480784D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07304439 RMS(Int)= 0.00403908 Iteration 2 RMS(Cart)= 0.00427784 RMS(Int)= 0.00061527 Iteration 3 RMS(Cart)= 0.00001199 RMS(Int)= 0.00061514 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00061514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81089 0.00113 0.00000 0.00950 0.00893 2.81982 R2 2.52510 0.00881 0.00000 0.04903 0.04909 2.57418 R3 2.07586 0.00003 0.00000 -0.00458 -0.00458 2.07128 R4 2.86993 0.00495 0.00000 0.00052 0.00012 2.87005 R5 2.11482 0.00028 0.00000 -0.00522 -0.00522 2.10960 R6 2.13414 0.00030 0.00000 0.00507 0.00507 2.13921 R7 2.81855 -0.00224 0.00000 -0.01611 -0.01552 2.80303 R8 2.89171 -0.00376 0.00000 0.00106 0.00121 2.89292 R9 2.11388 -0.00018 0.00000 0.00081 0.00081 2.11470 R10 2.12023 -0.00072 0.00000 0.00060 0.00060 2.12083 R11 2.07219 0.00045 0.00000 -0.00341 -0.00341 2.06878 R12 2.12357 0.00016 0.00000 -0.00539 -0.00539 2.11819 R13 2.11361 -0.00008 0.00000 0.00364 0.00364 2.11725 R14 2.86342 0.00060 0.00000 0.00537 0.00557 2.86899 R15 2.11089 -0.00001 0.00000 -0.00346 -0.00346 2.10743 R16 2.12457 -0.00006 0.00000 0.00808 0.00808 2.13264 A1 2.10070 -0.00035 0.00000 -0.01989 -0.02200 2.07870 A2 2.00750 0.00397 0.00000 -0.03023 -0.02933 1.97817 A3 2.17260 -0.00351 0.00000 0.05160 0.05258 2.22518 A4 2.00993 -0.00380 0.00000 -0.01309 -0.01594 1.99399 A5 1.93129 0.00135 0.00000 0.02655 0.02759 1.95888 A6 1.85212 0.00065 0.00000 -0.02210 -0.02227 1.82985 A7 1.94454 0.00111 0.00000 0.02781 0.02824 1.97278 A8 1.85419 0.00163 0.00000 -0.01479 -0.01448 1.83970 A9 1.86154 -0.00077 0.00000 -0.00952 -0.00946 1.85208 A10 1.85659 0.00160 0.00000 -0.00965 -0.00952 1.84707 A11 1.94486 -0.00040 0.00000 0.00851 0.00859 1.95345 A12 1.92151 -0.00036 0.00000 0.00322 0.00307 1.92458 A13 1.91953 -0.00034 0.00000 -0.00282 -0.00280 1.91673 A14 1.93451 -0.00068 0.00000 0.01019 0.01014 1.94466 A15 1.88737 0.00017 0.00000 -0.00902 -0.00900 1.87837 A16 2.06317 0.00040 0.00000 -0.02290 -0.02416 2.03901 A17 2.09859 0.00651 0.00000 0.05205 0.05190 2.15049 A18 2.12019 -0.00692 0.00000 -0.02638 -0.02652 2.09366 A19 1.87804 -0.00030 0.00000 0.01768 0.01809 1.89613 A20 1.94873 -0.00140 0.00000 -0.00335 -0.00336 1.94537 A21 1.94307 0.00362 0.00000 -0.02228 -0.02415 1.91892 A22 1.86811 0.00051 0.00000 0.00054 0.00047 1.86859 A23 1.89910 -0.00108 0.00000 0.03035 0.03140 1.93050 A24 1.92401 -0.00145 0.00000 -0.01981 -0.02006 1.90395 A25 1.93070 -0.00034 0.00000 0.02025 0.01983 1.95053 A26 1.95246 -0.00059 0.00000 0.01679 0.01618 1.96864 A27 1.87526 0.00037 0.00000 -0.02123 -0.02125 1.85402 A28 1.93646 0.00056 0.00000 0.01873 0.01812 1.95458 A29 1.89334 0.00001 0.00000 -0.02774 -0.02772 1.86562 A30 1.87269 0.00001 0.00000 -0.01086 -0.01057 1.86212 D1 -0.65319 0.00200 0.00000 -0.14086 -0.14088 -0.79407 D2 -2.87773 0.00245 0.00000 -0.19183 -0.19172 -3.06945 D3 1.39257 0.00232 0.00000 -0.18160 -0.18151 1.21105 D4 2.41751 0.00349 0.00000 -0.11668 -0.11727 2.30023 D5 0.19297 0.00394 0.00000 -0.16765 -0.16811 0.02486 D6 -1.81992 0.00381 0.00000 -0.15741 -0.15791 -1.97782 D7 0.22435 0.00013 0.00000 0.07033 0.06917 0.29353 D8 -2.96991 -0.00023 0.00000 0.12828 0.12910 -2.84081 D9 -2.83929 -0.00185 0.00000 0.04760 0.04596 -2.79334 D10 0.24963 -0.00221 0.00000 0.10555 0.10588 0.35551 D11 2.19305 0.00036 0.00000 0.15596 0.15547 2.34852 D12 -2.04511 0.00001 0.00000 0.16550 0.16525 -1.87986 D13 0.11355 -0.00023 0.00000 0.12082 0.12013 0.23367 D14 -1.87229 0.00001 0.00000 0.20645 0.20614 -1.66616 D15 0.17273 -0.00034 0.00000 0.21599 0.21592 0.38865 D16 2.33139 -0.00058 0.00000 0.17131 0.17080 2.50218 D17 0.14846 0.00060 0.00000 0.20086 0.20072 0.34917 D18 2.19348 0.00025 0.00000 0.21040 0.21049 2.40398 D19 -1.93105 0.00001 0.00000 0.16572 0.16538 -1.76567 D20 0.65744 0.00064 0.00000 -0.00458 -0.00508 0.65236 D21 -2.43080 0.00057 0.00000 -0.06577 -0.06544 -2.49624 D22 2.74947 0.00099 0.00000 -0.00920 -0.00960 2.73987 D23 -0.33877 0.00092 0.00000 -0.07039 -0.06995 -0.40872 D24 -1.43964 0.00070 0.00000 -0.01286 -0.01326 -1.45290 D25 1.75531 0.00063 0.00000 -0.07405 -0.07362 1.68169 D26 -1.15444 0.00089 0.00000 -0.02890 -0.02835 -1.18279 D27 2.96032 0.00084 0.00000 -0.08051 -0.08052 2.87980 D28 0.90933 0.00093 0.00000 -0.06369 -0.06351 0.84583 D29 3.02035 0.00061 0.00000 -0.03177 -0.03144 2.98891 D30 0.85192 0.00056 0.00000 -0.08338 -0.08361 0.76831 D31 -1.19906 0.00065 0.00000 -0.06656 -0.06660 -1.26566 D32 0.93420 0.00105 0.00000 -0.02520 -0.02484 0.90936 D33 -1.23423 0.00100 0.00000 -0.07681 -0.07701 -1.31124 D34 2.99797 0.00109 0.00000 -0.05999 -0.06000 2.93797 D35 0.75187 -0.00039 0.00000 -0.04495 -0.04559 0.70629 D36 2.92943 -0.00099 0.00000 0.00504 0.00502 2.93445 D37 -1.30085 -0.00065 0.00000 -0.01419 -0.01442 -1.31527 D38 -1.31502 -0.00151 0.00000 -0.07242 -0.07279 -1.38782 D39 0.86253 -0.00211 0.00000 -0.02243 -0.02219 0.84034 D40 2.91544 -0.00176 0.00000 -0.04166 -0.04163 2.87381 D41 2.92451 -0.00066 0.00000 -0.07962 -0.08001 2.84450 D42 -1.18112 -0.00126 0.00000 -0.02963 -0.02941 -1.21053 D43 0.87179 -0.00092 0.00000 -0.04886 -0.04885 0.82294 Item Value Threshold Converged? Maximum Force 0.008809 0.000450 NO RMS Force 0.002061 0.000300 NO Maximum Displacement 0.321683 0.001800 NO RMS Displacement 0.073866 0.001200 NO Predicted change in Energy= 1.901662D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.449728 2.572798 0.213193 2 6 0 -0.039406 2.195651 -0.095625 3 6 0 -0.737423 4.885901 0.066078 4 6 0 -1.744723 3.876694 0.474764 5 1 0 -2.148003 1.730180 0.151677 6 1 0 -2.668931 4.195226 0.967566 7 6 0 0.651108 3.119273 -1.083937 8 1 0 1.674850 3.358810 -0.695370 9 1 0 0.785005 2.626246 -2.081082 10 6 0 -0.163025 4.388186 -1.262796 11 1 0 0.406297 5.176000 -1.809514 12 1 0 -1.048875 4.121084 -1.908971 13 1 0 -1.193063 5.898481 -0.073007 14 1 0 0.060355 1.116462 -0.363278 15 1 0 0.061241 4.977357 0.849221 16 1 0 0.517168 2.329959 0.880929 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492186 0.000000 3 C 2.424761 2.784030 0.000000 4 C 1.362199 2.461576 1.483300 0.000000 5 H 1.096074 2.173478 3.457693 2.207836 0.000000 6 H 2.165134 3.470314 2.240634 1.094750 2.648300 7 C 2.528774 1.518766 2.524189 2.956898 3.360260 8 H 3.347580 2.156689 2.954805 3.651150 4.240770 9 H 3.203216 2.192512 3.469024 3.807295 3.793506 10 C 2.670165 2.486922 1.530869 2.404684 3.606364 11 H 3.783230 3.466778 2.215873 3.396028 4.716396 12 H 2.657340 2.830998 2.140739 2.495220 3.342271 13 H 3.347828 3.878453 1.119049 2.166104 4.282187 14 H 2.175682 1.116351 3.876787 3.402868 2.349187 15 H 2.910234 2.939516 1.122293 2.147832 3.988920 16 H 2.091297 1.132021 2.961558 2.770111 2.827487 6 7 8 9 10 6 H 0.000000 7 C 4.048334 0.000000 8 H 4.725821 1.120897 0.000000 9 H 4.866789 1.120403 1.802408 0.000000 10 C 3.360255 1.518204 2.181599 2.161663 0.000000 11 H 4.258065 2.194657 2.480468 2.591991 1.115204 12 H 3.302203 2.138749 3.077754 2.372189 1.128545 13 H 2.482350 3.485247 3.881004 4.318871 2.181185 14 H 4.324228 2.208980 2.782985 2.399045 3.400472 15 H 2.842459 2.745455 2.758477 3.825995 2.204095 16 H 3.692961 2.121711 2.209860 2.988819 3.048692 11 12 13 14 15 11 H 0.000000 12 H 1.800073 0.000000 13 H 2.468884 2.559432 0.000000 14 H 4.323323 3.556306 4.952073 0.000000 15 H 2.688382 3.094056 1.808937 4.046810 0.000000 16 H 3.918000 3.666629 4.070533 1.797027 2.686558 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193985 1.377017 -0.269175 2 6 0 -1.102821 0.864606 0.262191 3 6 0 1.163172 -0.748479 0.380757 4 6 0 1.331750 0.663617 -0.040839 5 1 0 0.089711 2.296681 -0.856306 6 1 0 2.336044 1.085966 -0.148035 7 6 0 -1.332291 -0.617748 0.024241 8 1 0 -1.712900 -1.078145 0.972703 9 1 0 -2.112199 -0.790916 -0.761290 10 6 0 -0.036254 -1.279553 -0.408480 11 1 0 -0.108472 -2.392229 -0.388075 12 1 0 0.138817 -0.985760 -1.483956 13 1 0 2.069772 -1.363645 0.152902 14 1 0 -1.967593 1.496507 -0.052627 15 1 0 0.983401 -0.805126 1.487109 16 1 0 -1.021821 0.979904 1.385407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9112462 4.5296010 2.7195053 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.8467135426 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=883512. SCF Done: E(RAM1) = -0.856453237645E-04 A.U. after 11 cycles Convg = 0.7524D-08 -V/T = 1.0000 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 0.001705033 0.017458394 -0.002422117 2 6 0.002693993 0.004531021 0.009013425 3 6 0.005016071 0.000956183 -0.003626062 4 6 0.002228732 -0.033013561 0.000322473 5 1 -0.005327849 0.004029203 0.010778468 6 1 -0.002295984 0.001119084 -0.005598808 7 6 -0.004051637 0.003862393 -0.001462409 8 1 0.000282450 0.001226090 -0.001132245 9 1 -0.000847975 -0.001002935 0.000895073 10 6 -0.002373438 0.000791038 -0.002846714 11 1 0.003178805 0.000812662 0.004183127 12 1 0.001908226 0.002859629 -0.002718682 13 1 -0.001344441 -0.000697993 0.000506078 14 1 -0.001617570 0.000962948 -0.005067663 15 1 0.001022180 0.000216148 -0.001830707 16 1 -0.000176596 -0.004110305 0.001006763 ------------------------------------------------------------------- Cartesian Forces: Max 0.033013561 RMS 0.006308582 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025501374 RMS 0.003663914 Search for a saddle point. Step number 16 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00826 0.00719 0.00981 0.01855 0.02472 Eigenvalues --- 0.03270 0.03732 0.03811 0.04015 0.04166 Eigenvalues --- 0.04859 0.05202 0.06537 0.06642 0.07072 Eigenvalues --- 0.07250 0.07396 0.07808 0.08003 0.08509 Eigenvalues --- 0.09085 0.10026 0.10494 0.16423 0.18009 Eigenvalues --- 0.24279 0.28580 0.30412 0.32190 0.32340 Eigenvalues --- 0.32412 0.32945 0.33620 0.34015 0.34597 Eigenvalues --- 0.35246 0.38096 0.38395 0.42016 0.43094 Eigenvalues --- 0.47029 0.64238 Eigenvectors required to have negative eigenvalues: D11 D17 D12 D18 D14 1 0.23803 0.23652 0.23164 0.23013 0.22879 D15 D40 D39 D43 D42 1 0.22241 -0.22108 -0.21868 -0.21826 -0.21586 RFO step: Lambda0=3.691908521D-03 Lambda=-1.22146298D-02. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08298918 RMS(Int)= 0.00924909 Iteration 2 RMS(Cart)= 0.00745834 RMS(Int)= 0.00082951 Iteration 3 RMS(Cart)= 0.00006110 RMS(Int)= 0.00082689 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00082689 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81982 0.00034 0.00000 -0.00547 -0.00614 2.81368 R2 2.57418 -0.02550 0.00000 -0.03396 -0.03387 2.54031 R3 2.07128 -0.00031 0.00000 0.00473 0.00473 2.07601 R4 2.87005 0.00437 0.00000 0.01216 0.01171 2.88176 R5 2.10960 0.00014 0.00000 0.00469 0.00469 2.11429 R6 2.13921 0.00029 0.00000 -0.00426 -0.00426 2.13495 R7 2.80303 0.00763 0.00000 0.00800 0.00869 2.81172 R8 2.89292 -0.00483 0.00000 -0.01481 -0.01472 2.87820 R9 2.11470 -0.00015 0.00000 -0.00013 -0.00013 2.11457 R10 2.12083 -0.00053 0.00000 0.00031 0.00031 2.12114 R11 2.06878 -0.00026 0.00000 0.00403 0.00403 2.07281 R12 2.11819 0.00013 0.00000 0.00511 0.00511 2.12330 R13 2.11725 -0.00046 0.00000 -0.00306 -0.00306 2.11419 R14 2.86899 -0.00430 0.00000 -0.00840 -0.00812 2.86087 R15 2.10743 0.00015 0.00000 0.00232 0.00232 2.10975 R16 2.13264 -0.00062 0.00000 -0.00556 -0.00556 2.12708 A1 2.07870 -0.00091 0.00000 0.02776 0.02500 2.10370 A2 1.97817 0.00979 0.00000 0.04734 0.04855 2.02672 A3 2.22518 -0.00880 0.00000 -0.07391 -0.07269 2.15250 A4 1.99399 0.00069 0.00000 0.01225 0.00798 2.00198 A5 1.95888 0.00039 0.00000 -0.02204 -0.02069 1.93819 A6 1.82985 -0.00075 0.00000 0.01390 0.01411 1.84396 A7 1.97278 -0.00180 0.00000 -0.03142 -0.03074 1.94205 A8 1.83970 0.00133 0.00000 0.02449 0.02549 1.86519 A9 1.85208 0.00029 0.00000 0.01078 0.01071 1.86279 A10 1.84707 0.00218 0.00000 0.01754 0.01768 1.86474 A11 1.95345 0.00030 0.00000 -0.00673 -0.00662 1.94683 A12 1.92458 -0.00137 0.00000 -0.00957 -0.00978 1.91480 A13 1.91673 -0.00168 0.00000 0.00229 0.00255 1.91928 A14 1.94466 -0.00013 0.00000 -0.01302 -0.01329 1.93136 A15 1.87837 0.00066 0.00000 0.00893 0.00893 1.88730 A16 2.03901 0.00297 0.00000 0.02041 0.01906 2.05807 A17 2.15049 -0.00073 0.00000 0.00166 0.00218 2.15267 A18 2.09366 -0.00224 0.00000 -0.02191 -0.02135 2.07231 A19 1.89613 -0.00119 0.00000 -0.01474 -0.01385 1.88228 A20 1.94537 0.00065 0.00000 -0.00436 -0.00408 1.94128 A21 1.91892 0.00117 0.00000 0.03362 0.03076 1.94968 A22 1.86859 0.00030 0.00000 0.00058 0.00023 1.86882 A23 1.93050 0.00004 0.00000 -0.03329 -0.03190 1.89860 A24 1.90395 -0.00098 0.00000 0.01634 0.01654 1.92049 A25 1.95053 -0.00539 0.00000 -0.03083 -0.03183 1.91870 A26 1.96864 0.00134 0.00000 -0.00646 -0.00664 1.96199 A27 1.85402 0.00148 0.00000 0.01947 0.01983 1.87385 A28 1.95458 0.00240 0.00000 -0.00578 -0.00589 1.94869 A29 1.86562 0.00103 0.00000 0.02318 0.02341 1.88902 A30 1.86212 -0.00067 0.00000 0.00590 0.00580 1.86792 D1 -0.79407 0.00076 0.00000 0.16258 0.16171 -0.63236 D2 -3.06945 0.00235 0.00000 0.21697 0.21659 -2.85286 D3 1.21105 0.00224 0.00000 0.20686 0.20603 1.41709 D4 2.30023 0.00240 0.00000 0.18530 0.18502 2.48526 D5 0.02486 0.00398 0.00000 0.23969 0.23990 0.26476 D6 -1.97782 0.00388 0.00000 0.22958 0.22934 -1.74848 D7 0.29353 -0.00031 0.00000 -0.06544 -0.06725 0.22628 D8 -2.84081 -0.00060 0.00000 -0.09076 -0.09232 -2.93314 D9 -2.79334 -0.00281 0.00000 -0.09597 -0.09622 -2.88955 D10 0.35551 -0.00310 0.00000 -0.12129 -0.12129 0.23422 D11 2.34852 -0.00080 0.00000 -0.18108 -0.18157 2.16695 D12 -1.87986 -0.00080 0.00000 -0.19210 -0.19210 -2.07196 D13 0.23367 -0.00081 0.00000 -0.15157 -0.15218 0.08150 D14 -1.66616 -0.00131 0.00000 -0.23105 -0.23155 -1.89770 D15 0.38865 -0.00130 0.00000 -0.24206 -0.24208 0.14657 D16 2.50218 -0.00132 0.00000 -0.20153 -0.20216 2.30002 D17 0.34917 -0.00107 0.00000 -0.21933 -0.21956 0.12961 D18 2.40398 -0.00107 0.00000 -0.23034 -0.23009 2.17389 D19 -1.76567 -0.00109 0.00000 -0.18981 -0.19017 -1.95584 D20 0.65236 0.00239 0.00000 0.00702 0.00672 0.65908 D21 -2.49624 0.00267 0.00000 0.03157 0.03070 -2.46553 D22 2.73987 0.00188 0.00000 0.01701 0.01718 2.75705 D23 -0.40872 0.00217 0.00000 0.04155 0.04116 -0.36756 D24 -1.45290 0.00199 0.00000 0.01740 0.01758 -1.43532 D25 1.68169 0.00228 0.00000 0.04194 0.04156 1.72325 D26 -1.18279 0.00237 0.00000 0.01478 0.01563 -1.16716 D27 2.87980 0.00248 0.00000 0.05356 0.05389 2.93369 D28 0.84583 0.00167 0.00000 0.03790 0.03818 0.88401 D29 2.98891 0.00164 0.00000 0.01121 0.01157 3.00048 D30 0.76831 0.00175 0.00000 0.05000 0.04983 0.81814 D31 -1.26566 0.00093 0.00000 0.03434 0.03412 -1.23154 D32 0.90936 0.00199 0.00000 0.00682 0.00721 0.91657 D33 -1.31124 0.00210 0.00000 0.04560 0.04547 -1.26577 D34 2.93797 0.00128 0.00000 0.02994 0.02976 2.96774 D35 0.70629 -0.00242 0.00000 0.07208 0.07144 0.77773 D36 2.93445 -0.00306 0.00000 0.03341 0.03323 2.96768 D37 -1.31527 -0.00195 0.00000 0.05138 0.05128 -1.26398 D38 -1.38782 -0.00172 0.00000 0.08995 0.08974 -1.29807 D39 0.84034 -0.00235 0.00000 0.05128 0.05154 0.89188 D40 2.87381 -0.00124 0.00000 0.06925 0.06959 2.94340 D41 2.84450 -0.00151 0.00000 0.09888 0.09842 2.94291 D42 -1.21053 -0.00214 0.00000 0.06020 0.06021 -1.15032 D43 0.82294 -0.00103 0.00000 0.07817 0.07826 0.90120 Item Value Threshold Converged? Maximum Force 0.025501 0.000450 NO RMS Force 0.003664 0.000300 NO Maximum Displacement 0.392254 0.001800 NO RMS Displacement 0.086742 0.001200 NO Predicted change in Energy=-6.444761D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.427142 2.572312 0.275548 2 6 0 -0.049979 2.168911 -0.121460 3 6 0 -0.747411 4.889819 0.028501 4 6 0 -1.726406 3.866159 0.484053 5 1 0 -2.163509 1.761371 0.359249 6 1 0 -2.658367 4.200913 0.955798 7 6 0 0.656319 3.146340 -1.054884 8 1 0 1.627297 3.442130 -0.573020 9 1 0 0.908271 2.663155 -2.031984 10 6 0 -0.170445 4.392493 -1.290416 11 1 0 0.414393 5.180232 -1.823195 12 1 0 -1.037248 4.119716 -1.954664 13 1 0 -1.233843 5.886695 -0.118941 14 1 0 -0.039712 1.130523 -0.537914 15 1 0 0.063013 5.006675 0.796270 16 1 0 0.547613 2.140864 0.836908 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488935 0.000000 3 C 2.427737 2.812871 0.000000 4 C 1.344274 2.461240 1.487898 0.000000 5 H 1.098575 2.205489 3.449915 2.153315 0.000000 6 H 2.151975 3.477529 2.232986 1.096884 2.559710 7 C 2.537788 1.524961 2.486745 2.926405 3.445191 8 H 3.287285 2.153659 2.845499 3.541825 4.250210 9 H 3.284374 2.193769 3.456141 3.836559 3.995878 10 C 2.710090 2.515013 1.523077 2.418012 3.690054 11 H 3.820631 3.489928 2.205199 3.410748 4.805960 12 H 2.742320 2.853240 2.147093 2.546875 3.490623 13 H 3.343370 3.901726 1.118980 2.165361 4.255731 14 H 2.159962 1.118834 3.867037 3.372396 2.390269 15 H 2.901351 2.984610 1.122458 2.144825 3.959846 16 H 2.097839 1.129766 3.144418 2.876162 2.778913 6 7 8 9 10 6 H 0.000000 7 C 4.017725 0.000000 8 H 4.613019 1.123602 0.000000 9 H 4.900250 1.118781 1.803434 0.000000 10 C 3.357370 1.513907 2.156322 2.168908 0.000000 11 H 4.257196 2.187589 2.460705 2.573555 1.116432 12 H 3.332478 2.150636 3.076989 2.431582 1.125602 13 H 2.454831 3.458071 3.790541 4.317360 2.176191 14 H 4.303002 2.194364 2.850207 2.340914 3.350194 15 H 2.842642 2.690656 2.601872 3.769027 2.187688 16 H 3.812642 2.145152 2.201569 2.938265 3.179772 11 12 13 14 15 11 H 0.000000 12 H 1.802564 0.000000 13 H 2.473915 2.555532 0.000000 14 H 4.272973 3.455074 4.921653 0.000000 15 H 2.648619 3.092718 1.814905 4.100628 0.000000 16 H 4.041244 3.771009 4.256581 1.804404 2.906778 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.130344 1.402290 -0.231542 2 6 0 -1.168027 0.820349 0.207210 3 6 0 1.195758 -0.696269 0.364148 4 6 0 1.280332 0.736055 -0.029722 5 1 0 0.077547 2.375530 -0.738379 6 1 0 2.270559 1.190501 -0.156553 7 6 0 -1.271734 -0.693481 0.055320 8 1 0 -1.529868 -1.123564 1.060745 9 1 0 -2.098238 -0.974717 -0.644300 10 6 0 0.033707 -1.299947 -0.413652 11 1 0 0.014960 -2.414631 -0.354079 12 1 0 0.178312 -1.030204 -1.496845 13 1 0 2.141409 -1.244687 0.125189 14 1 0 -2.027932 1.337761 -0.287398 15 1 0 1.015974 -0.774998 1.469314 16 1 0 -1.245010 1.045023 1.311731 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8343295 4.6037833 2.6941820 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7677576846 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=883512. SCF Done: E(RAM1) = -0.643737158421E-02 A.U. after 11 cycles Convg = 0.7225D-08 -V/T = 0.9997 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 0.000184440 0.002697738 -0.003532214 2 6 0.000723786 0.000967126 0.002303189 3 6 -0.000432423 0.002485570 0.000015039 4 6 0.001323662 -0.006936967 0.001314810 5 1 0.000701255 0.000467090 0.006598821 6 1 -0.001056341 0.000296552 -0.003600642 7 6 0.000039384 0.001002818 0.003122836 8 1 0.000824994 0.000023826 -0.001816357 9 1 -0.001687493 -0.000985841 0.000139756 10 6 -0.002624254 -0.001430612 -0.002580272 11 1 0.002287808 0.000499935 0.003197940 12 1 0.001314196 0.001810849 -0.002200744 13 1 -0.000841788 -0.000303566 0.000857722 14 1 -0.000844969 0.001029669 -0.002487092 15 1 0.000436831 0.001356637 -0.001002894 16 1 -0.000349088 -0.002980825 -0.000329898 ------------------------------------------------------------------- Cartesian Forces: Max 0.006936967 RMS 0.002161800 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003426006 RMS 0.001112365 Search for a saddle point. Step number 17 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00285 0.00873 0.01115 0.01554 0.02465 Eigenvalues --- 0.03273 0.03731 0.03804 0.04014 0.04218 Eigenvalues --- 0.04707 0.05201 0.06489 0.06626 0.06973 Eigenvalues --- 0.07210 0.07392 0.07809 0.07966 0.08520 Eigenvalues --- 0.09111 0.09788 0.10395 0.16308 0.17716 Eigenvalues --- 0.23474 0.28588 0.30401 0.32174 0.32339 Eigenvalues --- 0.32413 0.32939 0.33593 0.33951 0.34572 Eigenvalues --- 0.35236 0.38055 0.38268 0.41890 0.43116 Eigenvalues --- 0.47174 0.64703 Eigenvectors required to have negative eigenvalues: D19 D17 D13 D16 D18 1 0.23771 0.23297 0.23083 0.22888 0.22687 D11 D14 D12 D15 D37 1 0.22609 0.22413 0.21999 0.21804 -0.19743 RFO step: Lambda0=1.294819889D-05 Lambda=-4.93038161D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05768334 RMS(Int)= 0.00241816 Iteration 2 RMS(Cart)= 0.00274843 RMS(Int)= 0.00027263 Iteration 3 RMS(Cart)= 0.00000256 RMS(Int)= 0.00027262 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00027262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81368 -0.00049 0.00000 -0.01204 -0.01220 2.80148 R2 2.54031 -0.00343 0.00000 -0.01609 -0.01633 2.52398 R3 2.07601 -0.00031 0.00000 0.00339 0.00339 2.07940 R4 2.88176 0.00051 0.00000 -0.00082 -0.00078 2.88098 R5 2.11429 -0.00004 0.00000 0.00505 0.00505 2.11934 R6 2.13495 -0.00039 0.00000 -0.00413 -0.00413 2.13082 R7 2.81172 0.00215 0.00000 -0.00122 -0.00129 2.81043 R8 2.87820 0.00035 0.00000 -0.00660 -0.00642 2.87178 R9 2.11457 -0.00002 0.00000 0.00000 0.00000 2.11457 R10 2.12114 -0.00023 0.00000 0.00148 0.00148 2.12262 R11 2.07281 -0.00056 0.00000 0.00160 0.00160 2.07441 R12 2.12330 -0.00006 0.00000 0.00127 0.00127 2.12457 R13 2.11419 -0.00008 0.00000 0.00141 0.00141 2.11560 R14 2.86087 0.00065 0.00000 -0.00195 -0.00174 2.85913 R15 2.10975 0.00003 0.00000 0.00403 0.00403 2.11378 R16 2.12708 -0.00015 0.00000 -0.00509 -0.00509 2.12199 A1 2.10370 0.00079 0.00000 0.01223 0.01096 2.11466 A2 2.02672 0.00114 0.00000 0.01459 0.01458 2.04130 A3 2.15250 -0.00191 0.00000 -0.02565 -0.02563 2.12687 A4 2.00198 -0.00055 0.00000 0.00772 0.00666 2.00864 A5 1.93819 0.00011 0.00000 -0.01854 -0.01864 1.91955 A6 1.84396 0.00037 0.00000 0.01448 0.01441 1.85838 A7 1.94205 -0.00015 0.00000 -0.02748 -0.02728 1.91476 A8 1.86519 0.00049 0.00000 0.02092 0.02076 1.88595 A9 1.86279 -0.00019 0.00000 0.00764 0.00785 1.87064 A10 1.86474 -0.00098 0.00000 0.01390 0.01345 1.87819 A11 1.94683 0.00077 0.00000 -0.00323 -0.00320 1.94363 A12 1.91480 -0.00001 0.00000 -0.00600 -0.00583 1.90897 A13 1.91928 0.00061 0.00000 0.00615 0.00634 1.92562 A14 1.93136 0.00009 0.00000 -0.01565 -0.01559 1.91577 A15 1.88730 -0.00047 0.00000 0.00441 0.00436 1.89166 A16 2.05807 0.00145 0.00000 0.01106 0.01017 2.06823 A17 2.15267 -0.00036 0.00000 -0.00026 0.00012 2.15279 A18 2.07231 -0.00109 0.00000 -0.01107 -0.01069 2.06162 A19 1.88228 -0.00013 0.00000 0.00228 0.00236 1.88465 A20 1.94128 -0.00039 0.00000 -0.01324 -0.01318 1.92810 A21 1.94968 0.00086 0.00000 0.02482 0.02453 1.97422 A22 1.86882 0.00010 0.00000 -0.00354 -0.00363 1.86519 A23 1.89860 0.00033 0.00000 -0.01095 -0.01103 1.88757 A24 1.92049 -0.00076 0.00000 -0.00060 -0.00040 1.92009 A25 1.91870 0.00000 0.00000 -0.00199 -0.00261 1.91609 A26 1.96199 -0.00068 0.00000 -0.01957 -0.01981 1.94219 A27 1.87385 0.00057 0.00000 0.01801 0.01794 1.89179 A28 1.94869 0.00040 0.00000 -0.02074 -0.02097 1.92772 A29 1.88902 -0.00043 0.00000 0.02153 0.02149 1.91052 A30 1.86792 0.00016 0.00000 0.00638 0.00663 1.87456 D1 -0.63236 0.00140 0.00000 0.08595 0.08595 -0.54641 D2 -2.85286 0.00197 0.00000 0.13358 0.13349 -2.71937 D3 1.41709 0.00194 0.00000 0.12562 0.12556 1.54265 D4 2.48526 0.00214 0.00000 0.13799 0.13838 2.62364 D5 0.26476 0.00271 0.00000 0.18563 0.18591 0.45067 D6 -1.74848 0.00268 0.00000 0.17766 0.17799 -1.57049 D7 0.22628 -0.00105 0.00000 -0.09142 -0.09177 0.13451 D8 -2.93314 -0.00152 0.00000 -0.10930 -0.10984 -3.04297 D9 -2.88955 -0.00189 0.00000 -0.14797 -0.14739 -3.03695 D10 0.23422 -0.00236 0.00000 -0.16584 -0.16546 0.06876 D11 2.16695 0.00031 0.00000 -0.01420 -0.01416 2.15279 D12 -2.07196 0.00013 0.00000 -0.02454 -0.02446 -2.09641 D13 0.08150 -0.00053 0.00000 -0.01696 -0.01691 0.06459 D14 -1.89770 -0.00013 0.00000 -0.05733 -0.05722 -1.95493 D15 0.14657 -0.00030 0.00000 -0.06767 -0.06752 0.07906 D16 2.30002 -0.00096 0.00000 -0.06008 -0.05996 2.24006 D17 0.12961 -0.00016 0.00000 -0.05053 -0.05058 0.07903 D18 2.17389 -0.00034 0.00000 -0.06087 -0.06087 2.11301 D19 -1.95584 -0.00099 0.00000 -0.05329 -0.05332 -2.00917 D20 0.65908 0.00010 0.00000 0.04223 0.04202 0.70110 D21 -2.46553 0.00054 0.00000 0.05916 0.05903 -2.40650 D22 2.75705 0.00067 0.00000 0.05666 0.05652 2.81357 D23 -0.36756 0.00111 0.00000 0.07359 0.07353 -0.29404 D24 -1.43532 0.00057 0.00000 0.05615 0.05611 -1.37922 D25 1.72325 0.00101 0.00000 0.07308 0.07312 1.79637 D26 -1.16716 0.00183 0.00000 0.03840 0.03853 -1.12863 D27 2.93369 0.00181 0.00000 0.08133 0.08133 3.01503 D28 0.88401 0.00164 0.00000 0.07333 0.07345 0.95746 D29 3.00048 0.00115 0.00000 0.03033 0.03036 3.03084 D30 0.81814 0.00113 0.00000 0.07326 0.07316 0.89130 D31 -1.23154 0.00096 0.00000 0.06525 0.06528 -1.16626 D32 0.91657 0.00128 0.00000 0.03079 0.03077 0.94734 D33 -1.26577 0.00125 0.00000 0.07372 0.07357 -1.19219 D34 2.96774 0.00109 0.00000 0.06571 0.06569 3.03343 D35 0.77773 -0.00047 0.00000 -0.03893 -0.03907 0.73866 D36 2.96768 -0.00106 0.00000 -0.08094 -0.08094 2.88674 D37 -1.26398 -0.00090 0.00000 -0.07180 -0.07196 -1.33594 D38 -1.29807 -0.00104 0.00000 -0.04981 -0.04979 -1.34786 D39 0.89188 -0.00164 0.00000 -0.09182 -0.09166 0.80022 D40 2.94340 -0.00148 0.00000 -0.08269 -0.08268 2.86072 D41 2.94291 -0.00092 0.00000 -0.03882 -0.03886 2.90405 D42 -1.15032 -0.00152 0.00000 -0.08083 -0.08073 -1.23105 D43 0.90120 -0.00135 0.00000 -0.07170 -0.07174 0.82945 Item Value Threshold Converged? Maximum Force 0.003426 0.000450 NO RMS Force 0.001112 0.000300 NO Maximum Displacement 0.351164 0.001800 NO RMS Displacement 0.057476 0.001200 NO Predicted change in Energy=-3.251991D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407697 2.566468 0.320043 2 6 0 -0.049759 2.165461 -0.119206 3 6 0 -0.767032 4.887409 0.013113 4 6 0 -1.735089 3.853125 0.465803 5 1 0 -2.118481 1.757173 0.545077 6 1 0 -2.697568 4.188415 0.873515 7 6 0 0.643259 3.148627 -1.055883 8 1 0 1.622851 3.441688 -0.588439 9 1 0 0.883611 2.656248 -2.032171 10 6 0 -0.160266 4.408086 -1.295134 11 1 0 0.480990 5.198592 -1.758897 12 1 0 -0.995014 4.188578 -2.013417 13 1 0 -1.266588 5.878397 -0.130078 14 1 0 -0.084994 1.150509 -0.595035 15 1 0 0.040051 5.005826 0.785294 16 1 0 0.574570 2.073705 0.815264 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482478 0.000000 3 C 2.427226 2.817977 0.000000 4 C 1.335634 2.455766 1.487215 0.000000 5 H 1.100370 2.210788 3.450765 2.132203 0.000000 6 H 2.144950 3.476886 2.226176 1.097732 2.520744 7 C 2.537420 1.524551 2.480934 2.910049 3.482302 8 H 3.282616 2.155588 2.857186 3.543511 4.256761 9 H 3.284975 2.184374 3.447591 3.811821 4.057475 10 C 2.748897 2.534637 1.519679 2.426715 3.774695 11 H 3.849312 3.488577 2.189614 3.416223 4.889674 12 H 2.871686 2.928233 2.155728 2.608979 3.704025 13 H 3.345354 3.907261 1.118981 2.162474 4.262164 14 H 2.142860 1.121508 3.847004 3.339510 2.408935 15 H 2.874525 2.982257 1.123240 2.140541 3.907775 16 H 2.101771 1.127582 3.218738 2.936492 2.725017 6 7 8 9 10 6 H 0.000000 7 C 3.995606 0.000000 8 H 4.621789 1.124273 0.000000 9 H 4.859567 1.119529 1.802153 0.000000 10 C 3.345025 1.512987 2.147754 2.168372 0.000000 11 H 4.248916 2.173227 2.400110 2.588492 1.118564 12 H 3.351577 2.163864 3.072723 2.424380 1.122906 13 H 2.431243 3.457785 3.807428 4.315502 2.177870 14 H 4.267441 2.176053 2.857670 2.295823 3.332808 15 H 2.858409 2.683837 2.615133 3.764335 2.173844 16 H 3.896444 2.159020 2.222758 2.922799 3.231578 11 12 13 14 15 11 H 0.000000 12 H 1.806515 0.000000 13 H 2.483791 2.544839 0.000000 14 H 4.249927 3.474163 4.895434 0.000000 15 H 2.589303 3.093870 1.818404 4.096878 0.000000 16 H 4.049689 3.864935 4.331191 1.810044 2.980594 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.032155 1.421345 -0.203914 2 6 0 -1.226082 0.742242 0.187749 3 6 0 1.242691 -0.605568 0.359690 4 6 0 1.216735 0.823704 -0.050573 5 1 0 -0.055294 2.444907 -0.598235 6 1 0 2.174536 1.324132 -0.243453 7 6 0 -1.212472 -0.775663 0.046201 8 1 0 -1.461290 -1.219974 1.048532 9 1 0 -2.010446 -1.109824 -0.664375 10 6 0 0.130276 -1.319478 -0.390171 11 1 0 0.175684 -2.425217 -0.227491 12 1 0 0.269164 -1.135696 -1.489194 13 1 0 2.231079 -1.077500 0.130592 14 1 0 -2.087528 1.168282 -0.390335 15 1 0 1.062992 -0.679029 1.466026 16 1 0 -1.398714 0.990428 1.274046 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7885340 4.6507909 2.6735234 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7047912553 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=883512. SCF Done: E(RAM1) = -0.982219778868E-02 A.U. after 11 cycles Convg = 0.6449D-08 -V/T = 0.9995 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 -0.001944927 -0.004234833 0.000951841 2 6 0.001755050 -0.002986619 -0.002047166 3 6 -0.002039131 0.002996104 -0.000126946 4 6 -0.001409776 0.004618654 0.000888712 5 1 0.001754983 -0.000426310 0.001624866 6 1 0.000066099 -0.000062622 -0.000918380 7 6 0.001914543 0.000076668 0.003404990 8 1 0.000638507 -0.000573817 -0.001193879 9 1 -0.001538654 -0.000413921 -0.000120234 10 6 -0.000446266 -0.000149388 -0.001994548 11 1 0.000744431 0.000285637 0.001517819 12 1 0.000873062 0.000726918 -0.001138158 13 1 -0.000190142 -0.000108839 0.000446049 14 1 -0.000098712 0.000263033 -0.000398508 15 1 -0.000320507 0.001936508 -0.000249026 16 1 0.000241441 -0.001947174 -0.000647433 ------------------------------------------------------------------- Cartesian Forces: Max 0.004618654 RMS 0.001589037 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007097918 RMS 0.001244552 Search for a saddle point. Step number 18 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00341 0.00848 0.01031 0.01536 0.02470 Eigenvalues --- 0.03288 0.03734 0.03807 0.04015 0.04221 Eigenvalues --- 0.04704 0.05202 0.06506 0.06636 0.07051 Eigenvalues --- 0.07286 0.07389 0.07814 0.07967 0.08554 Eigenvalues --- 0.09138 0.09810 0.10377 0.16422 0.17659 Eigenvalues --- 0.23398 0.28644 0.30412 0.32182 0.32342 Eigenvalues --- 0.32412 0.32938 0.33599 0.33957 0.34584 Eigenvalues --- 0.35237 0.38085 0.38384 0.41935 0.43149 Eigenvalues --- 0.47207 0.64785 Eigenvectors required to have negative eigenvalues: D19 D16 D17 D18 D13 1 0.24861 0.24077 0.23912 0.23566 0.23261 D14 D15 D11 D12 D6 1 0.23128 0.22782 0.22312 0.21966 -0.21532 RFO step: Lambda0=5.982667649D-04 Lambda=-1.75430398D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05611815 RMS(Int)= 0.00178918 Iteration 2 RMS(Cart)= 0.00208511 RMS(Int)= 0.00040135 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00040135 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040135 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80148 0.00306 0.00000 0.00558 0.00574 2.80721 R2 2.52398 0.00710 0.00000 -0.00178 -0.00152 2.52246 R3 2.07940 -0.00049 0.00000 -0.00135 -0.00135 2.07805 R4 2.88098 0.00083 0.00000 -0.00093 -0.00117 2.87981 R5 2.11934 -0.00007 0.00000 0.00119 0.00119 2.12054 R6 2.13082 -0.00024 0.00000 -0.00184 -0.00184 2.12898 R7 2.81043 0.00155 0.00000 -0.00102 -0.00090 2.80953 R8 2.87178 0.00223 0.00000 -0.00421 -0.00414 2.86764 R9 2.11457 -0.00007 0.00000 0.00086 0.00086 2.11543 R10 2.12262 -0.00020 0.00000 0.00022 0.00022 2.12284 R11 2.07441 -0.00042 0.00000 0.00125 0.00125 2.07566 R12 2.12457 -0.00009 0.00000 -0.00006 -0.00006 2.12450 R13 2.11560 -0.00004 0.00000 0.00159 0.00159 2.11719 R14 2.85913 0.00331 0.00000 0.00211 0.00178 2.86091 R15 2.11378 0.00000 0.00000 0.00307 0.00307 2.11685 R16 2.12199 -0.00006 0.00000 -0.00249 -0.00249 2.11949 A1 2.11466 0.00097 0.00000 -0.00401 -0.00445 2.11021 A2 2.04130 -0.00165 0.00000 0.01587 0.01607 2.05737 A3 2.12687 0.00070 0.00000 -0.01201 -0.01179 2.11508 A4 2.00864 -0.00158 0.00000 -0.00227 -0.00350 2.00514 A5 1.91955 0.00025 0.00000 -0.00804 -0.00789 1.91166 A6 1.85838 0.00109 0.00000 0.01013 0.01062 1.86900 A7 1.91476 0.00104 0.00000 -0.00823 -0.00767 1.90710 A8 1.88595 -0.00008 0.00000 0.00713 0.00713 1.89307 A9 1.87064 -0.00070 0.00000 0.00262 0.00252 1.87315 A10 1.87819 -0.00127 0.00000 0.01497 0.01414 1.89234 A11 1.94363 0.00078 0.00000 -0.00573 -0.00540 1.93823 A12 1.90897 0.00018 0.00000 -0.00033 -0.00017 1.90881 A13 1.92562 0.00106 0.00000 -0.00160 -0.00127 1.92435 A14 1.91577 0.00009 0.00000 -0.00641 -0.00630 1.90947 A15 1.89166 -0.00084 0.00000 -0.00100 -0.00114 1.89052 A16 2.06823 0.00051 0.00000 0.00328 0.00272 2.07095 A17 2.15279 -0.00022 0.00000 -0.00409 -0.00384 2.14895 A18 2.06162 -0.00031 0.00000 0.00044 0.00069 2.06231 A19 1.88465 -0.00023 0.00000 -0.00096 -0.00056 1.88409 A20 1.92810 -0.00072 0.00000 -0.01166 -0.01103 1.91707 A21 1.97422 0.00138 0.00000 0.02294 0.02112 1.99534 A22 1.86519 0.00022 0.00000 -0.00038 -0.00069 1.86450 A23 1.88757 0.00038 0.00000 -0.00166 -0.00139 1.88618 A24 1.92009 -0.00105 0.00000 -0.00911 -0.00833 1.91175 A25 1.91609 0.00208 0.00000 0.01573 0.01404 1.93013 A26 1.94219 -0.00124 0.00000 -0.01727 -0.01671 1.92548 A27 1.89179 0.00000 0.00000 0.00824 0.00850 1.90030 A28 1.92772 0.00008 0.00000 -0.01384 -0.01321 1.91451 A29 1.91052 -0.00134 0.00000 0.00663 0.00680 1.91732 A30 1.87456 0.00035 0.00000 0.00088 0.00070 1.87526 D1 -0.54641 0.00195 0.00000 -0.01307 -0.01250 -0.55891 D2 -2.71937 0.00156 0.00000 0.00627 0.00667 -2.71270 D3 1.54265 0.00166 0.00000 0.00170 0.00193 1.54457 D4 2.62364 0.00120 0.00000 -0.00681 -0.00642 2.61721 D5 0.45067 0.00081 0.00000 0.01253 0.01275 0.46342 D6 -1.57049 0.00091 0.00000 0.00797 0.00801 -1.56249 D7 0.13451 -0.00096 0.00000 -0.04743 -0.04730 0.08721 D8 -3.04297 -0.00147 0.00000 -0.05956 -0.05965 -3.10262 D9 -3.03695 -0.00021 0.00000 -0.05353 -0.05312 -3.09006 D10 0.06876 -0.00072 0.00000 -0.06566 -0.06547 0.00329 D11 2.15279 0.00052 0.00000 0.10253 0.10244 2.25523 D12 -2.09641 0.00025 0.00000 0.09512 0.09531 -2.00111 D13 0.06459 -0.00066 0.00000 0.09112 0.09132 0.15592 D14 -1.95493 0.00050 0.00000 0.08333 0.08319 -1.87173 D15 0.07906 0.00023 0.00000 0.07591 0.07606 0.15511 D16 2.24006 -0.00068 0.00000 0.07192 0.07208 2.31214 D17 0.07903 0.00018 0.00000 0.08600 0.08601 0.16504 D18 2.11301 -0.00008 0.00000 0.07858 0.07887 2.19188 D19 -2.00917 -0.00099 0.00000 0.07458 0.07489 -1.93428 D20 0.70110 -0.00124 0.00000 0.03304 0.03274 0.73384 D21 -2.40650 -0.00077 0.00000 0.04463 0.04457 -2.36193 D22 2.81357 -0.00028 0.00000 0.03729 0.03704 2.85061 D23 -0.29404 0.00019 0.00000 0.04888 0.04888 -0.24516 D24 -1.37922 -0.00072 0.00000 0.03222 0.03215 -1.34707 D25 1.79637 -0.00024 0.00000 0.04381 0.04398 1.84035 D26 -1.12863 0.00167 0.00000 0.05265 0.05288 -1.07575 D27 3.01503 0.00096 0.00000 0.07098 0.07126 3.08628 D28 0.95746 0.00126 0.00000 0.07487 0.07496 1.03242 D29 3.03084 0.00087 0.00000 0.05118 0.05130 3.08213 D30 0.89130 0.00017 0.00000 0.06951 0.06968 0.96098 D31 -1.16626 0.00046 0.00000 0.07341 0.07338 -1.09288 D32 0.94734 0.00119 0.00000 0.05743 0.05740 1.00474 D33 -1.19219 0.00048 0.00000 0.07576 0.07578 -1.11641 D34 3.03343 0.00078 0.00000 0.07966 0.07948 3.11291 D35 0.73866 0.00023 0.00000 -0.10908 -0.10919 0.62946 D36 2.88674 0.00014 0.00000 -0.12948 -0.12966 2.75708 D37 -1.33594 -0.00021 0.00000 -0.13263 -0.13261 -1.46855 D38 -1.34786 -0.00060 0.00000 -0.12095 -0.12082 -1.46869 D39 0.80022 -0.00069 0.00000 -0.14135 -0.14129 0.65893 D40 2.86072 -0.00104 0.00000 -0.14450 -0.14424 2.71649 D41 2.90405 -0.00051 0.00000 -0.11457 -0.11471 2.78934 D42 -1.23105 -0.00060 0.00000 -0.13496 -0.13518 -1.36623 D43 0.82945 -0.00094 0.00000 -0.13812 -0.13813 0.69133 Item Value Threshold Converged? Maximum Force 0.007098 0.000450 NO RMS Force 0.001245 0.000300 NO Maximum Displacement 0.216698 0.001800 NO RMS Displacement 0.055965 0.001200 NO Predicted change in Energy=-6.525395D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.400462 2.555338 0.340948 2 6 0 -0.033617 2.171180 -0.095984 3 6 0 -0.782434 4.880656 0.014590 4 6 0 -1.750490 3.838971 0.448352 5 1 0 -2.101523 1.750032 0.604090 6 1 0 -2.738362 4.164226 0.801594 7 6 0 0.619943 3.134889 -1.079088 8 1 0 1.642158 3.389855 -0.686682 9 1 0 0.768939 2.627529 -2.066820 10 6 0 -0.140464 4.427900 -1.283738 11 1 0 0.554128 5.217195 -1.670241 12 1 0 -0.942992 4.280158 -2.053205 13 1 0 -1.290880 5.867715 -0.128017 14 1 0 -0.058587 1.143515 -0.545961 15 1 0 0.010850 5.002414 0.800597 16 1 0 0.606638 2.116737 0.829413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.485514 0.000000 3 C 2.428080 2.813221 0.000000 4 C 1.334830 2.454686 1.486737 0.000000 5 H 1.099658 2.223444 3.447943 2.123946 0.000000 6 H 2.142590 3.477575 2.226725 1.098391 2.504576 7 C 2.536615 1.523932 2.492087 2.906502 3.486731 8 H 3.318128 2.154603 2.931368 3.605560 4.286054 9 H 3.241737 2.176361 3.437384 3.760479 4.017875 10 C 2.780951 2.552443 1.517488 2.437038 3.818459 11 H 3.866624 3.478784 2.176766 3.420409 4.924051 12 H 2.986009 3.017526 2.159202 2.665423 3.847719 13 H 3.347204 3.904626 1.119437 2.158528 4.260098 14 H 2.140205 1.122139 3.847647 3.334168 2.421584 15 H 2.862037 2.970138 1.123357 2.140091 3.883132 16 H 2.111733 1.126609 3.198859 2.944036 2.742148 6 7 8 9 10 6 H 0.000000 7 C 3.984309 0.000000 8 H 4.690797 1.124239 0.000000 9 H 4.784392 1.120370 1.802340 0.000000 10 C 3.341738 1.513929 2.147500 2.163693 0.000000 11 H 4.249612 2.165593 2.343153 2.628647 1.120191 12 H 3.374414 2.168712 3.056636 2.379512 1.121587 13 H 2.421004 3.467581 3.880026 4.301234 2.175365 14 H 4.256970 2.170299 2.821059 2.280375 3.367225 15 H 2.874148 2.718798 2.733772 3.799587 2.167352 16 H 3.921990 2.163142 2.234205 2.945405 3.219479 11 12 13 14 15 11 H 0.000000 12 H 1.807227 0.000000 13 H 2.491121 2.519467 0.000000 14 H 4.270163 3.590610 4.900131 0.000000 15 H 2.538961 3.094455 1.818122 4.087681 0.000000 16 H 3.982946 3.923165 4.311273 1.811446 2.946680 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.029627 1.432045 -0.194663 2 6 0 -1.254445 0.691778 0.203553 3 6 0 1.268315 -0.543034 0.362096 4 6 0 1.177596 0.875478 -0.073773 5 1 0 -0.147551 2.462566 -0.559861 6 1 0 2.108887 1.401719 -0.323235 7 6 0 -1.183193 -0.817939 0.008495 8 1 0 -1.495399 -1.306843 0.971518 9 1 0 -1.922262 -1.135915 -0.771182 10 6 0 0.191950 -1.335333 -0.356562 11 1 0 0.268303 -2.421785 -0.094608 12 1 0 0.351904 -1.244178 -1.462936 13 1 0 2.278713 -0.969083 0.136891 14 1 0 -2.136983 1.096594 -0.358984 15 1 0 1.098739 -0.603601 1.470928 16 1 0 -1.427922 0.902557 1.296588 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7541952 4.6574970 2.6562307 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5669650988 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=883512. SCF Done: E(RAM1) = -0.105087940131E-01 A.U. after 11 cycles Convg = 0.4634D-08 -V/T = 0.9995 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 0.000742609 -0.003912315 0.001022912 2 6 -0.002313119 -0.002440006 -0.001616708 3 6 -0.003028718 0.002977538 0.000268916 4 6 -0.001444570 0.005536099 -0.000653467 5 1 0.002321077 -0.001767828 -0.000034516 6 1 0.000982174 0.000181081 0.000350649 7 6 0.002355901 -0.000325976 0.002649805 8 1 0.000395628 -0.000808055 -0.000837402 9 1 -0.001021776 -0.000070087 -0.000164003 10 6 0.000822448 -0.000133542 -0.001001546 11 1 -0.000005482 0.000137509 0.000413696 12 1 0.000299096 0.000157360 -0.000529787 13 1 0.000153433 0.000099515 0.000267334 14 1 0.000288492 0.000035923 0.000228319 15 1 -0.000516759 0.001643539 0.000176784 16 1 -0.000030436 -0.001310753 -0.000540984 ------------------------------------------------------------------- Cartesian Forces: Max 0.005536099 RMS 0.001544676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007637130 RMS 0.001235325 Search for a saddle point. Step number 19 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00025 0.00566 0.01027 0.01545 0.02468 Eigenvalues --- 0.03286 0.03737 0.03806 0.04016 0.04227 Eigenvalues --- 0.04691 0.05227 0.06507 0.06629 0.07060 Eigenvalues --- 0.07303 0.07385 0.07816 0.07973 0.08564 Eigenvalues --- 0.09147 0.09800 0.10374 0.16631 0.17916 Eigenvalues --- 0.23723 0.28770 0.30430 0.32195 0.32345 Eigenvalues --- 0.32412 0.32941 0.33615 0.33976 0.34620 Eigenvalues --- 0.35309 0.38149 0.38577 0.42037 0.43190 Eigenvalues --- 0.47261 0.64789 Eigenvectors required to have negative eigenvalues: D14 D15 D17 D18 D16 1 0.25645 0.25490 0.25209 0.25054 0.24617 D19 D11 D12 D13 D6 1 0.24182 0.23385 0.23230 0.22357 -0.20105 RFO step: Lambda0=7.555467480D-04 Lambda=-1.34399793D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09043029 RMS(Int)= 0.00776961 Iteration 2 RMS(Cart)= 0.00756935 RMS(Int)= 0.00115009 Iteration 3 RMS(Cart)= 0.00005940 RMS(Int)= 0.00114850 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80721 -0.00065 0.00000 -0.01364 -0.01316 2.79405 R2 2.52246 0.00764 0.00000 0.00727 0.00822 2.53068 R3 2.07805 -0.00019 0.00000 -0.00155 -0.00155 2.07650 R4 2.87981 0.00060 0.00000 -0.00227 -0.00312 2.87670 R5 2.12054 -0.00013 0.00000 0.00072 0.00072 2.12126 R6 2.12898 -0.00040 0.00000 0.00101 0.00101 2.12999 R7 2.80953 0.00052 0.00000 0.00186 0.00235 2.81187 R8 2.86764 0.00248 0.00000 0.00138 0.00153 2.86917 R9 2.11543 -0.00002 0.00000 0.00060 0.00060 2.11603 R10 2.12284 -0.00006 0.00000 0.00085 0.00085 2.12368 R11 2.07566 -0.00072 0.00000 -0.00173 -0.00173 2.07393 R12 2.12450 -0.00012 0.00000 -0.00318 -0.00318 2.12133 R13 2.11719 0.00004 0.00000 0.00361 0.00361 2.12081 R14 2.86091 0.00322 0.00000 0.00473 0.00365 2.86456 R15 2.11685 -0.00005 0.00000 0.00152 0.00152 2.11837 R16 2.11949 0.00013 0.00000 0.00234 0.00234 2.12184 A1 2.11021 0.00122 0.00000 -0.01857 -0.02001 2.09020 A2 2.05737 -0.00355 0.00000 -0.02230 -0.02158 2.03579 A3 2.11508 0.00236 0.00000 0.04083 0.04156 2.15664 A4 2.00514 -0.00094 0.00000 0.00482 0.00079 2.00593 A5 1.91166 0.00019 0.00000 0.00739 0.00849 1.92015 A6 1.86900 0.00061 0.00000 0.00177 0.00314 1.87214 A7 1.90710 0.00081 0.00000 -0.00285 -0.00136 1.90574 A8 1.89307 -0.00005 0.00000 -0.00333 -0.00264 1.89044 A9 1.87315 -0.00065 0.00000 -0.00884 -0.00936 1.86379 A10 1.89234 -0.00179 0.00000 0.01080 0.00960 1.90194 A11 1.93823 0.00100 0.00000 0.00077 0.00174 1.93997 A12 1.90881 0.00022 0.00000 -0.00214 -0.00244 1.90637 A13 1.92435 0.00122 0.00000 -0.00219 -0.00178 1.92257 A14 1.90947 0.00026 0.00000 0.00008 0.00027 1.90974 A15 1.89052 -0.00090 0.00000 -0.00738 -0.00754 1.88298 A16 2.07095 0.00043 0.00000 0.00245 0.00087 2.07182 A17 2.14895 0.00014 0.00000 0.00722 0.00787 2.15682 A18 2.06231 -0.00057 0.00000 -0.00861 -0.00797 2.05435 A19 1.88409 -0.00003 0.00000 0.00221 0.00396 1.88805 A20 1.91707 -0.00051 0.00000 -0.00769 -0.00628 1.91079 A21 1.99534 0.00068 0.00000 0.00719 0.00125 1.99659 A22 1.86450 0.00005 0.00000 -0.00286 -0.00358 1.86092 A23 1.88618 0.00057 0.00000 0.02144 0.02289 1.90907 A24 1.91175 -0.00075 0.00000 -0.01997 -0.01801 1.89375 A25 1.93013 0.00208 0.00000 0.03305 0.02886 1.95899 A26 1.92548 -0.00101 0.00000 -0.00818 -0.00734 1.91814 A27 1.90030 -0.00020 0.00000 -0.00633 -0.00485 1.89544 A28 1.91451 0.00016 0.00000 -0.00321 -0.00138 1.91313 A29 1.91732 -0.00137 0.00000 -0.00753 -0.00699 1.91033 A30 1.87526 0.00027 0.00000 -0.00917 -0.00991 1.86535 D1 -0.55891 0.00150 0.00000 -0.07912 -0.07831 -0.63723 D2 -2.71270 0.00096 0.00000 -0.08470 -0.08384 -2.79654 D3 1.54457 0.00129 0.00000 -0.07904 -0.07890 1.46567 D4 2.61721 0.00064 0.00000 -0.07844 -0.07809 2.53912 D5 0.46342 0.00010 0.00000 -0.08402 -0.08362 0.37980 D6 -1.56249 0.00043 0.00000 -0.07836 -0.07868 -1.64117 D7 0.08721 -0.00073 0.00000 -0.03555 -0.03580 0.05141 D8 -3.10262 -0.00088 0.00000 -0.00935 -0.00953 -3.11215 D9 -3.09006 0.00004 0.00000 -0.03755 -0.03741 -3.12747 D10 0.00329 -0.00011 0.00000 -0.01136 -0.01113 -0.00784 D11 2.25523 0.00046 0.00000 0.22244 0.22212 2.47735 D12 -2.00111 0.00022 0.00000 0.21614 0.21669 -1.78442 D13 0.15592 -0.00067 0.00000 0.18904 0.18915 0.34506 D14 -1.87173 0.00067 0.00000 0.23345 0.23284 -1.63889 D15 0.15511 0.00043 0.00000 0.22715 0.22741 0.38253 D16 2.31214 -0.00046 0.00000 0.20005 0.19987 2.51201 D17 0.16504 0.00031 0.00000 0.21947 0.21950 0.38454 D18 2.19188 0.00008 0.00000 0.21317 0.21407 2.40596 D19 -1.93428 -0.00081 0.00000 0.18606 0.18653 -1.74775 D20 0.73384 -0.00141 0.00000 0.03332 0.03284 0.76668 D21 -2.36193 -0.00129 0.00000 0.00801 0.00768 -2.35424 D22 2.85061 -0.00045 0.00000 0.03813 0.03805 2.88866 D23 -0.24516 -0.00032 0.00000 0.01282 0.01290 -0.23226 D24 -1.34707 -0.00080 0.00000 0.02810 0.02825 -1.31882 D25 1.84035 -0.00068 0.00000 0.00279 0.00309 1.84345 D26 -1.07575 0.00155 0.00000 0.07946 0.08086 -0.99489 D27 3.08628 0.00063 0.00000 0.06698 0.06818 -3.12872 D28 1.03242 0.00102 0.00000 0.08664 0.08716 1.11958 D29 3.08213 0.00070 0.00000 0.07296 0.07363 -3.12742 D30 0.96098 -0.00021 0.00000 0.06048 0.06095 1.02193 D31 -1.09288 0.00018 0.00000 0.08015 0.07993 -1.01295 D32 1.00474 0.00091 0.00000 0.08329 0.08377 1.08851 D33 -1.11641 0.00000 0.00000 0.07082 0.07109 -1.04532 D34 3.11291 0.00038 0.00000 0.09048 0.09007 -3.08021 D35 0.62946 0.00045 0.00000 -0.18359 -0.18326 0.44621 D36 2.75708 0.00065 0.00000 -0.17431 -0.17420 2.58288 D37 -1.46855 0.00025 0.00000 -0.19189 -0.19114 -1.65969 D38 -1.46869 -0.00035 0.00000 -0.20629 -0.20589 -1.67457 D39 0.65893 -0.00014 0.00000 -0.19702 -0.19682 0.46210 D40 2.71649 -0.00054 0.00000 -0.21460 -0.21376 2.50272 D41 2.78934 -0.00032 0.00000 -0.20406 -0.20437 2.58497 D42 -1.36623 -0.00011 0.00000 -0.19479 -0.19530 -1.56153 D43 0.69133 -0.00051 0.00000 -0.21237 -0.21225 0.47908 Item Value Threshold Converged? Maximum Force 0.007637 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.398938 0.001800 NO RMS Displacement 0.093300 0.001200 NO Predicted change in Energy=-9.501884D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.401583 2.536944 0.339558 2 6 0 -0.018596 2.198075 -0.058714 3 6 0 -0.799560 4.873808 0.025927 4 6 0 -1.776361 3.820468 0.413757 5 1 0 -2.061346 1.695725 0.593537 6 1 0 -2.777134 4.143373 0.727833 7 6 0 0.585081 3.108285 -1.119108 8 1 0 1.667895 3.266978 -0.869178 9 1 0 0.557830 2.591895 -2.115159 10 6 0 -0.102038 4.452600 -1.255197 11 1 0 0.648041 5.229997 -1.554637 12 1 0 -0.864456 4.401293 -2.077892 13 1 0 -1.306523 5.861844 -0.117693 14 1 0 0.029061 1.134580 -0.414745 15 1 0 -0.038458 4.992100 0.844260 16 1 0 0.620992 2.260343 0.867299 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478548 0.000000 3 C 2.433461 2.788659 0.000000 4 C 1.339179 2.438263 1.487978 0.000000 5 H 1.098837 2.202411 3.466194 2.151295 0.000000 6 H 2.150235 3.465886 2.221938 1.097477 2.553697 7 C 2.530015 1.522283 2.519010 2.904013 3.454281 8 H 3.378711 2.154916 3.077572 3.716877 4.302978 9 H 3.141331 2.171712 3.410848 3.654212 3.873015 10 C 2.811014 2.553707 1.518299 2.447112 3.854487 11 H 3.878334 3.445976 2.172694 3.426234 4.944342 12 H 3.099737 3.105919 2.157205 2.716108 3.986123 13 H 3.357540 3.883998 1.119756 2.161111 4.293269 14 H 2.140640 1.122520 3.855209 3.340653 2.387744 15 H 2.853178 2.936381 1.123805 2.139710 3.875697 16 H 2.108513 1.127142 3.091290 2.896031 2.754755 6 7 8 9 10 6 H 0.000000 7 C 3.973297 0.000000 8 H 4.803831 1.122557 0.000000 9 H 4.648836 1.122283 1.800125 0.000000 10 C 3.344273 1.515861 2.165034 2.153412 0.000000 11 H 4.257023 2.166867 2.315902 2.698501 1.120995 12 H 3.405429 2.166170 3.026626 2.301784 1.122827 13 H 2.414695 3.487562 4.018112 4.261250 2.175011 14 H 4.270018 2.168132 2.727528 2.301038 3.425318 15 H 2.869535 2.791483 2.970447 3.856774 2.168599 16 H 3.887481 2.160118 2.263774 3.001495 3.135881 11 12 13 14 15 11 H 0.000000 12 H 1.802275 0.000000 13 H 2.506863 2.484152 0.000000 14 H 4.295921 3.773042 4.921286 0.000000 15 H 2.506509 3.093590 1.813780 4.058338 0.000000 16 H 3.832148 3.932476 4.201944 1.805924 2.810320 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.129693 1.435551 -0.196664 2 6 0 -1.273018 0.608971 0.245689 3 6 0 1.304662 -0.448399 0.364667 4 6 0 1.114733 0.947831 -0.113400 5 1 0 -0.362462 2.449381 -0.550797 6 1 0 2.009564 1.515782 -0.398296 7 6 0 -1.142325 -0.878392 -0.050992 8 1 0 -1.570941 -1.447503 0.816495 9 1 0 -1.767965 -1.137924 -0.945831 10 6 0 0.277737 -1.343647 -0.305546 11 1 0 0.398325 -2.398471 0.054227 12 1 0 0.476261 -1.351456 -1.410656 13 1 0 2.339288 -0.814405 0.142315 14 1 0 -2.224222 0.993823 -0.209448 15 1 0 1.158840 -0.481263 1.478487 16 1 0 -1.369260 0.740540 1.360981 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7340284 4.6605850 2.6507740 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4949344922 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=883512. SCF Done: E(RAM1) = -0.106149011055E-01 A.U. after 11 cycles Convg = 0.6327D-08 -V/T = 0.9995 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 -0.002580083 0.002758504 0.000570276 2 6 0.005779624 -0.004597077 -0.001418614 3 6 -0.001857309 -0.000160763 -0.000595685 4 6 -0.000702405 0.000612810 0.000674090 5 1 -0.000790939 0.001189980 0.000202193 6 1 0.000281877 -0.000589836 0.000374898 7 6 -0.000806830 -0.000314138 0.000137425 8 1 -0.000049965 0.000179973 -0.000113563 9 1 -0.000239512 -0.000399132 0.000440122 10 6 0.001022605 0.001271953 -0.000798334 11 1 0.000044486 0.000016806 0.000726122 12 1 0.000151359 -0.000092128 0.000190224 13 1 -0.000094156 -0.000250944 -0.000115102 14 1 0.000102051 0.000189740 -0.000348426 15 1 -0.000447174 0.000885616 0.000058322 16 1 0.000186372 -0.000701363 0.000016053 ------------------------------------------------------------------- Cartesian Forces: Max 0.005779624 RMS 0.001337264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005522924 RMS 0.000895803 Search for a saddle point. Step number 20 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00071 0.00545 0.01036 0.01553 0.02473 Eigenvalues --- 0.03302 0.03741 0.03808 0.04019 0.04234 Eigenvalues --- 0.04698 0.05268 0.06513 0.06653 0.07082 Eigenvalues --- 0.07334 0.07385 0.07821 0.07989 0.08559 Eigenvalues --- 0.09174 0.09826 0.10393 0.16891 0.18359 Eigenvalues --- 0.24357 0.28961 0.30454 0.32215 0.32350 Eigenvalues --- 0.32413 0.32946 0.33640 0.34013 0.34676 Eigenvalues --- 0.35427 0.38228 0.38857 0.42192 0.43243 Eigenvalues --- 0.47321 0.64823 Eigenvectors required to have negative eigenvalues: D17 D18 D19 D14 D15 1 0.24441 0.24093 0.23934 0.23404 0.23056 D16 D11 D12 D13 D6 1 0.22897 0.22147 0.21800 0.21641 -0.19432 RFO step: Lambda0=1.125289568D-05 Lambda=-6.12451667D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02341884 RMS(Int)= 0.00032209 Iteration 2 RMS(Cart)= 0.00036761 RMS(Int)= 0.00007332 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007332 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79405 0.00552 0.00000 0.01834 0.01840 2.81245 R2 2.53068 0.00010 0.00000 -0.00228 -0.00223 2.52846 R3 2.07650 -0.00039 0.00000 -0.00025 -0.00025 2.07625 R4 2.87670 0.00006 0.00000 -0.00277 -0.00274 2.87396 R5 2.12126 -0.00006 0.00000 -0.00162 -0.00162 2.11963 R6 2.12999 0.00008 0.00000 -0.00183 -0.00183 2.12816 R7 2.81187 -0.00064 0.00000 -0.01033 -0.01034 2.80153 R8 2.86917 0.00073 0.00000 -0.00143 -0.00150 2.86767 R9 2.11603 -0.00016 0.00000 0.00138 0.00138 2.11741 R10 2.12368 -0.00017 0.00000 -0.00017 -0.00017 2.12352 R11 2.07393 -0.00032 0.00000 0.00000 0.00000 2.07393 R12 2.12133 -0.00005 0.00000 0.00095 0.00095 2.12228 R13 2.12081 -0.00020 0.00000 -0.00004 -0.00004 2.12077 R14 2.86456 0.00194 0.00000 0.00093 0.00088 2.86544 R15 2.11837 -0.00015 0.00000 0.00056 0.00056 2.11893 R16 2.12184 -0.00024 0.00000 -0.00148 -0.00148 2.12035 A1 2.09020 0.00198 0.00000 0.01329 0.01327 2.10347 A2 2.03579 0.00044 0.00000 0.01501 0.01502 2.05080 A3 2.15664 -0.00241 0.00000 -0.02832 -0.02831 2.12833 A4 2.00593 -0.00296 0.00000 -0.01806 -0.01813 1.98780 A5 1.92015 0.00144 0.00000 0.00031 0.00024 1.92038 A6 1.87214 0.00063 0.00000 0.00257 0.00263 1.87477 A7 1.90574 0.00075 0.00000 -0.00010 -0.00015 1.90558 A8 1.89044 0.00077 0.00000 0.00982 0.00981 1.90024 A9 1.86379 -0.00050 0.00000 0.00752 0.00748 1.87127 A10 1.90194 -0.00051 0.00000 0.01223 0.01194 1.91388 A11 1.93997 0.00015 0.00000 -0.00455 -0.00445 1.93552 A12 1.90637 0.00014 0.00000 0.00066 0.00071 1.90708 A13 1.92257 0.00041 0.00000 -0.00633 -0.00620 1.91637 A14 1.90974 0.00013 0.00000 0.00004 0.00004 1.90979 A15 1.88298 -0.00032 0.00000 -0.00215 -0.00220 1.88079 A16 2.07182 0.00012 0.00000 0.00038 0.00028 2.07210 A17 2.15682 -0.00063 0.00000 -0.01489 -0.01485 2.14196 A18 2.05435 0.00050 0.00000 0.01438 0.01442 2.06877 A19 1.88805 -0.00046 0.00000 0.00162 0.00168 1.88973 A20 1.91079 -0.00040 0.00000 -0.01070 -0.01065 1.90015 A21 1.99659 0.00102 0.00000 0.01382 0.01360 2.01018 A22 1.86092 0.00022 0.00000 -0.00067 -0.00071 1.86021 A23 1.90907 -0.00005 0.00000 -0.00957 -0.00952 1.89955 A24 1.89375 -0.00038 0.00000 0.00450 0.00460 1.89835 A25 1.95899 0.00124 0.00000 0.01023 0.00989 1.96888 A26 1.91814 -0.00037 0.00000 -0.01152 -0.01138 1.90677 A27 1.89544 -0.00063 0.00000 0.00105 0.00109 1.89654 A28 1.91313 -0.00005 0.00000 -0.00474 -0.00462 1.90851 A29 1.91033 -0.00063 0.00000 -0.00017 -0.00010 1.91022 A30 1.86535 0.00039 0.00000 0.00502 0.00497 1.87032 D1 -0.63723 0.00065 0.00000 0.00198 0.00205 -0.63517 D2 -2.79654 0.00070 0.00000 0.01537 0.01539 -2.78115 D3 1.46567 0.00020 0.00000 0.00488 0.00491 1.47058 D4 2.53912 0.00036 0.00000 0.00318 0.00323 2.54235 D5 0.37980 0.00042 0.00000 0.01658 0.01657 0.39637 D6 -1.64117 -0.00008 0.00000 0.00608 0.00609 -1.63508 D7 0.05141 0.00017 0.00000 0.00248 0.00246 0.05387 D8 -3.11215 -0.00025 0.00000 -0.00473 -0.00472 -3.11688 D9 -3.12747 0.00054 0.00000 0.00217 0.00218 -3.12529 D10 -0.00784 0.00012 0.00000 -0.00504 -0.00500 -0.01285 D11 2.47735 -0.00050 0.00000 0.01572 0.01567 2.49302 D12 -1.78442 -0.00070 0.00000 0.01009 0.01008 -1.77434 D13 0.34506 -0.00078 0.00000 0.01755 0.01749 0.36255 D14 -1.63889 -0.00016 0.00000 0.00277 0.00276 -1.63613 D15 0.38253 -0.00037 0.00000 -0.00287 -0.00283 0.37970 D16 2.51201 -0.00045 0.00000 0.00459 0.00458 2.51659 D17 0.38454 0.00006 0.00000 0.01702 0.01704 0.40158 D18 2.40596 -0.00014 0.00000 0.01138 0.01145 2.41741 D19 -1.74775 -0.00022 0.00000 0.01884 0.01886 -1.72889 D20 0.76668 -0.00082 0.00000 -0.01891 -0.01901 0.74767 D21 -2.35424 -0.00041 0.00000 -0.01176 -0.01176 -2.36601 D22 2.88866 -0.00055 0.00000 -0.02160 -0.02170 2.86696 D23 -0.23226 -0.00014 0.00000 -0.01445 -0.01446 -0.24672 D24 -1.31882 -0.00076 0.00000 -0.02662 -0.02667 -1.34549 D25 1.84345 -0.00035 0.00000 -0.01948 -0.01943 1.82402 D26 -0.99489 0.00059 0.00000 0.03940 0.03940 -0.95549 D27 -3.12872 0.00006 0.00000 0.04666 0.04668 -3.08204 D28 1.11958 0.00016 0.00000 0.04645 0.04642 1.16600 D29 -3.12742 0.00048 0.00000 0.04114 0.04116 -3.08627 D30 1.02193 -0.00005 0.00000 0.04839 0.04844 1.07038 D31 -1.01295 0.00005 0.00000 0.04818 0.04818 -0.96477 D32 1.08851 0.00054 0.00000 0.04754 0.04750 1.13601 D33 -1.04532 0.00001 0.00000 0.05479 0.05479 -0.99053 D34 -3.08021 0.00011 0.00000 0.05458 0.05453 -3.02568 D35 0.44621 -0.00055 0.00000 -0.04290 -0.04299 0.40322 D36 2.58288 -0.00021 0.00000 -0.05402 -0.05411 2.52878 D37 -1.65969 -0.00013 0.00000 -0.05078 -0.05082 -1.71051 D38 -1.67457 -0.00062 0.00000 -0.04739 -0.04739 -1.72196 D39 0.46210 -0.00028 0.00000 -0.05851 -0.05850 0.40360 D40 2.50272 -0.00020 0.00000 -0.05527 -0.05522 2.44750 D41 2.58497 -0.00065 0.00000 -0.04388 -0.04390 2.54107 D42 -1.56153 -0.00031 0.00000 -0.05500 -0.05502 -1.61656 D43 0.47908 -0.00023 0.00000 -0.05177 -0.05174 0.42735 Item Value Threshold Converged? Maximum Force 0.005523 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.088016 0.001800 NO RMS Displacement 0.023403 0.001200 NO Predicted change in Energy=-3.111558D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392725 2.540570 0.346818 2 6 0 -0.004409 2.187902 -0.057167 3 6 0 -0.812073 4.875261 0.020268 4 6 0 -1.775265 3.820750 0.417874 5 1 0 -2.068306 1.716295 0.613867 6 1 0 -2.782250 4.122456 0.733167 7 6 0 0.577546 3.101887 -1.124356 8 1 0 1.667417 3.254998 -0.900734 9 1 0 0.524360 2.580812 -2.116892 10 6 0 -0.091868 4.456803 -1.248202 11 1 0 0.678209 5.229297 -1.508061 12 1 0 -0.832982 4.431761 -2.090284 13 1 0 -1.334904 5.852432 -0.144883 14 1 0 0.032347 1.127279 -0.420282 15 1 0 -0.062437 5.022560 0.844337 16 1 0 0.640184 2.247245 0.864379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488287 0.000000 3 C 2.427873 2.807171 0.000000 4 C 1.338001 2.455155 1.482505 0.000000 5 H 1.098706 2.220894 3.451021 2.133780 0.000000 6 H 2.140656 3.476136 2.226328 1.097476 2.512679 7 C 2.522180 1.520832 2.527065 2.903611 3.455693 8 H 3.381015 2.155296 3.101833 3.729727 4.314771 9 H 3.121971 2.162508 3.408519 3.640159 3.863464 10 C 2.812164 2.564005 1.517504 2.452386 3.857978 11 H 3.867634 3.438189 2.163810 3.422391 4.938330 12 H 3.135185 3.139268 2.156748 2.748106 4.026440 13 H 3.348662 3.899575 1.120487 2.153681 4.268631 14 H 2.148643 1.121662 3.867104 3.350337 2.414363 15 H 2.859626 2.975124 1.123717 2.135415 3.874018 16 H 2.118166 1.126175 3.118980 2.917136 2.771386 6 7 8 9 10 6 H 0.000000 7 C 3.972427 0.000000 8 H 4.818885 1.123063 0.000000 9 H 4.629597 1.122263 1.800040 0.000000 10 C 3.357940 1.516328 2.158739 2.157243 0.000000 11 H 4.268837 2.164078 2.290248 2.721914 1.121291 12 H 3.444879 2.165911 3.008621 2.295452 1.122042 13 H 2.420454 3.490319 4.041275 4.248432 2.170307 14 H 4.268897 2.166111 2.726073 2.287645 3.433163 15 H 2.867042 2.823883 3.026870 3.882697 2.167872 16 H 3.904700 2.165503 2.277366 3.002109 3.143413 11 12 13 14 15 11 H 0.000000 12 H 1.805199 0.000000 13 H 2.509816 2.460654 0.000000 14 H 4.292662 3.802276 4.926691 0.000000 15 H 2.474888 3.091081 1.812847 4.096518 0.000000 16 H 3.810846 3.958834 4.232842 1.809460 2.862944 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.146447 1.430174 -0.190919 2 6 0 -1.295248 0.592189 0.248437 3 6 0 1.317804 -0.428068 0.354494 4 6 0 1.104803 0.962780 -0.112405 5 1 0 -0.366039 2.447106 -0.544169 6 1 0 1.979703 1.557382 -0.404725 7 6 0 -1.132071 -0.887823 -0.061194 8 1 0 -1.569015 -1.475925 0.789973 9 1 0 -1.741739 -1.137976 -0.969601 10 6 0 0.295301 -1.345291 -0.290496 11 1 0 0.422359 -2.383207 0.114323 12 1 0 0.499985 -1.392453 -1.392702 13 1 0 2.352535 -0.778985 0.106141 14 1 0 -2.243791 0.964408 -0.220438 15 1 0 1.201830 -0.466076 1.471564 16 1 0 -1.400678 0.721960 1.362131 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7312464 4.6450306 2.6377892 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3985525854 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=883512. SCF Done: E(RAM1) = -0.108612354391E-01 A.U. after 10 cycles Convg = 0.8985D-08 -V/T = 0.9995 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 0.002387285 -0.001850440 0.000545684 2 6 -0.004529261 0.000267243 0.000688713 3 6 -0.000890588 0.003457477 -0.000572768 4 6 -0.000523133 -0.001901014 -0.000396734 5 1 0.001087090 -0.000945596 -0.000330522 6 1 0.000474267 0.000871960 0.000476893 7 6 0.001311631 -0.000337835 -0.000003264 8 1 0.000030643 -0.000451765 0.000033683 9 1 -0.000238453 0.000357818 -0.000202158 10 6 0.001145276 0.000324687 -0.000135947 11 1 -0.000082252 0.000062240 -0.000210741 12 1 -0.000011114 -0.000055322 -0.000056126 13 1 0.000123219 0.000113773 0.000021020 14 1 -0.000040910 0.000005669 0.000261800 15 1 -0.000210309 0.000730838 0.000218198 16 1 -0.000033391 -0.000649731 -0.000337732 ------------------------------------------------------------------- Cartesian Forces: Max 0.004529261 RMS 0.001080360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003411297 RMS 0.000710458 Search for a saddle point. Step number 21 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00379 0.00155 0.00950 0.01593 0.02475 Eigenvalues --- 0.03375 0.03757 0.03806 0.04022 0.04229 Eigenvalues --- 0.04697 0.05277 0.06509 0.06619 0.07116 Eigenvalues --- 0.07380 0.07620 0.07825 0.08064 0.08582 Eigenvalues --- 0.09223 0.09824 0.10453 0.16974 0.18470 Eigenvalues --- 0.24401 0.29229 0.30462 0.32227 0.32353 Eigenvalues --- 0.32413 0.32942 0.33681 0.34018 0.34778 Eigenvalues --- 0.35468 0.38245 0.38905 0.42208 0.43275 Eigenvalues --- 0.47322 0.64846 Eigenvectors required to have negative eigenvalues: D40 D34 D43 D37 D39 1 -0.23662 0.23213 -0.22928 -0.22206 -0.22198 D31 D28 D38 D42 D33 1 0.21962 0.21598 -0.21469 -0.21464 0.21353 RFO step: Lambda0=3.490726530D-04 Lambda=-5.60449396D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04698436 RMS(Int)= 0.00130980 Iteration 2 RMS(Cart)= 0.00157183 RMS(Int)= 0.00032600 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00032600 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81245 -0.00341 0.00000 -0.00299 -0.00306 2.80940 R2 2.52846 0.00200 0.00000 0.00337 0.00358 2.53203 R3 2.07625 -0.00004 0.00000 0.00022 0.00022 2.07647 R4 2.87396 0.00125 0.00000 -0.00039 -0.00071 2.87324 R5 2.11963 -0.00009 0.00000 0.00181 0.00181 2.12145 R6 2.12816 -0.00033 0.00000 -0.00042 -0.00042 2.12775 R7 2.80153 0.00236 0.00000 -0.00247 -0.00218 2.79935 R8 2.86767 0.00109 0.00000 0.00090 0.00104 2.86870 R9 2.11741 0.00004 0.00000 -0.00038 -0.00038 2.11703 R10 2.12352 0.00012 0.00000 0.00051 0.00051 2.12403 R11 2.07393 -0.00006 0.00000 0.00039 0.00039 2.07432 R12 2.12228 -0.00003 0.00000 0.00023 0.00023 2.12251 R13 2.12077 0.00002 0.00000 0.00006 0.00006 2.12083 R14 2.86544 0.00129 0.00000 0.00024 0.00003 2.86548 R15 2.11893 0.00004 0.00000 -0.00009 -0.00009 2.11885 R16 2.12035 0.00005 0.00000 -0.00061 -0.00061 2.11974 A1 2.10347 0.00008 0.00000 0.01045 0.00976 2.11322 A2 2.05080 -0.00157 0.00000 -0.02231 -0.02198 2.02882 A3 2.12833 0.00150 0.00000 0.01150 0.01183 2.14016 A4 1.98780 0.00067 0.00000 0.01512 0.01373 2.00152 A5 1.92038 -0.00050 0.00000 -0.01156 -0.01111 1.90928 A6 1.87477 0.00006 0.00000 0.00097 0.00133 1.87611 A7 1.90558 0.00020 0.00000 -0.00506 -0.00451 1.90107 A8 1.90024 -0.00030 0.00000 -0.00040 -0.00020 1.90005 A9 1.87127 -0.00019 0.00000 0.00041 0.00022 1.87150 A10 1.91388 -0.00107 0.00000 -0.00405 -0.00431 1.90956 A11 1.93552 0.00087 0.00000 0.00121 0.00138 1.93690 A12 1.90708 -0.00012 0.00000 0.00004 0.00003 1.90710 A13 1.91637 0.00051 0.00000 0.00391 0.00404 1.92041 A14 1.90979 0.00026 0.00000 -0.00142 -0.00141 1.90838 A15 1.88079 -0.00043 0.00000 0.00035 0.00031 1.88110 A16 2.07210 0.00077 0.00000 0.00269 0.00234 2.07444 A17 2.14196 0.00053 0.00000 -0.00455 -0.00438 2.13759 A18 2.06877 -0.00129 0.00000 0.00187 0.00204 2.07080 A19 1.88973 -0.00009 0.00000 0.00268 0.00314 1.89287 A20 1.90015 0.00000 0.00000 -0.00069 -0.00019 1.89996 A21 2.01018 0.00014 0.00000 0.00123 -0.00036 2.00982 A22 1.86021 0.00003 0.00000 -0.00007 -0.00030 1.85991 A23 1.89955 0.00036 0.00000 -0.00529 -0.00482 1.89474 A24 1.89835 -0.00045 0.00000 0.00202 0.00251 1.90086 A25 1.96888 0.00028 0.00000 -0.00666 -0.00764 1.96123 A26 1.90677 -0.00029 0.00000 0.00159 0.00187 1.90864 A27 1.89654 0.00019 0.00000 0.00250 0.00278 1.89932 A28 1.90851 0.00054 0.00000 -0.00293 -0.00257 1.90594 A29 1.91022 -0.00073 0.00000 0.00346 0.00368 1.91390 A30 1.87032 -0.00002 0.00000 0.00254 0.00239 1.87271 D1 -0.63517 0.00064 0.00000 0.07247 0.07274 -0.56244 D2 -2.78115 0.00027 0.00000 0.07702 0.07733 -2.70382 D3 1.47058 0.00073 0.00000 0.08213 0.08218 1.55276 D4 2.54235 0.00017 0.00000 0.08301 0.08307 2.62542 D5 0.39637 -0.00019 0.00000 0.08756 0.08767 0.48404 D6 -1.63508 0.00026 0.00000 0.09266 0.09252 -1.54256 D7 0.05387 -0.00032 0.00000 -0.01723 -0.01720 0.03667 D8 -3.11688 -0.00024 0.00000 -0.01698 -0.01701 -3.13388 D9 -3.12529 0.00010 0.00000 -0.02895 -0.02891 3.12898 D10 -0.01285 0.00018 0.00000 -0.02870 -0.02872 -0.04157 D11 2.49302 0.00033 0.00000 -0.11008 -0.11024 2.38278 D12 -1.77434 0.00032 0.00000 -0.10909 -0.10901 -1.88335 D13 0.36255 -0.00017 0.00000 -0.10610 -0.10612 0.25643 D14 -1.63613 0.00030 0.00000 -0.11827 -0.11848 -1.75460 D15 0.37970 0.00030 0.00000 -0.11728 -0.11725 0.26245 D16 2.51659 -0.00019 0.00000 -0.11429 -0.11436 2.40223 D17 0.40158 0.00002 0.00000 -0.12083 -0.12083 0.28076 D18 2.41741 0.00002 0.00000 -0.11984 -0.11960 2.29781 D19 -1.72889 -0.00047 0.00000 -0.11685 -0.11671 -1.84559 D20 0.74767 -0.00061 0.00000 -0.00473 -0.00488 0.74279 D21 -2.36601 -0.00071 0.00000 -0.00486 -0.00495 -2.37096 D22 2.86696 -0.00012 0.00000 -0.00173 -0.00179 2.86518 D23 -0.24672 -0.00023 0.00000 -0.00186 -0.00187 -0.24858 D24 -1.34549 -0.00020 0.00000 -0.00054 -0.00055 -1.34604 D25 1.82402 -0.00031 0.00000 -0.00068 -0.00063 1.82339 D26 -0.95549 0.00132 0.00000 -0.03287 -0.03265 -0.98814 D27 -3.08204 0.00064 0.00000 -0.02578 -0.02559 -3.10763 D28 1.16600 0.00072 0.00000 -0.03109 -0.03106 1.13494 D29 -3.08627 0.00061 0.00000 -0.03428 -0.03417 -3.12043 D30 1.07038 -0.00007 0.00000 -0.02719 -0.02711 1.04327 D31 -0.96477 0.00001 0.00000 -0.03250 -0.03258 -0.99735 D32 1.13601 0.00067 0.00000 -0.03617 -0.03610 1.09992 D33 -0.99053 0.00000 0.00000 -0.02908 -0.02904 -1.01957 D34 -3.02568 0.00007 0.00000 -0.03440 -0.03451 -3.06019 D35 0.40322 0.00028 0.00000 0.08845 0.08835 0.49157 D36 2.52878 0.00048 0.00000 0.08390 0.08382 2.61260 D37 -1.71051 0.00036 0.00000 0.08726 0.08733 -1.62318 D38 -1.72196 0.00002 0.00000 0.08813 0.08818 -1.63377 D39 0.40360 0.00023 0.00000 0.08358 0.08365 0.48725 D40 2.44750 0.00010 0.00000 0.08695 0.08716 2.53467 D41 2.54107 0.00003 0.00000 0.08998 0.08980 2.63087 D42 -1.61656 0.00024 0.00000 0.08543 0.08527 -1.53129 D43 0.42735 0.00011 0.00000 0.08880 0.08878 0.51612 Item Value Threshold Converged? Maximum Force 0.003411 0.000450 NO RMS Force 0.000710 0.000300 NO Maximum Displacement 0.188339 0.001800 NO RMS Displacement 0.046919 0.001200 NO Predicted change in Energy=-1.342271D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.391279 2.549941 0.359474 2 6 0 -0.020632 2.175964 -0.078310 3 6 0 -0.811629 4.884146 0.011521 4 6 0 -1.769720 3.833507 0.426996 5 1 0 -2.047314 1.722205 0.662589 6 1 0 -2.773123 4.135720 0.753726 7 6 0 0.596950 3.114757 -1.102538 8 1 0 1.664902 3.305449 -0.811583 9 1 0 0.624025 2.597998 -2.098415 10 6 0 -0.105973 4.449055 -1.260183 11 1 0 0.644312 5.228674 -1.554219 12 1 0 -0.860043 4.382845 -2.087979 13 1 0 -1.334656 5.860786 -0.154771 14 1 0 -0.034833 1.135635 -0.499966 15 1 0 -0.051682 5.036055 0.825618 16 1 0 0.633539 2.155570 0.837889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.486669 0.000000 3 C 2.430139 2.822763 0.000000 4 C 1.339895 2.462130 1.481351 0.000000 5 H 1.098821 2.205055 3.456686 2.142465 0.000000 6 H 2.140005 3.479817 2.226762 1.097681 2.521935 7 C 2.531709 1.520455 2.521102 2.908126 3.470879 8 H 3.358929 2.157418 3.050080 3.689112 4.296556 9 H 3.178833 2.162064 3.426281 3.692451 3.940331 10 C 2.807478 2.563406 1.518053 2.448168 3.860255 11 H 3.870590 3.455358 2.165643 3.420418 4.945141 12 H 3.103510 3.100597 2.159061 2.730272 4.006774 13 H 3.351022 3.912852 1.120284 2.153507 4.278295 14 H 2.139823 1.122622 3.862170 3.338802 2.397014 15 H 2.862267 2.999695 1.123989 2.134637 3.871786 16 H 2.117615 1.125955 3.196329 2.959722 2.721306 6 7 8 9 10 6 H 0.000000 7 C 3.980637 0.000000 8 H 4.778661 1.123183 0.000000 9 H 4.694668 1.122294 1.799958 0.000000 10 C 3.356739 1.516345 2.155243 2.159154 0.000000 11 H 4.266149 2.162153 2.300414 2.686451 1.121245 12 H 3.434564 2.168402 3.027427 2.321260 1.121718 13 H 2.422892 3.488558 3.994808 4.273168 2.173610 14 H 4.250939 2.163138 2.773859 2.264429 3.400256 15 H 2.867405 2.798195 2.936338 3.866610 2.167506 16 H 3.941246 2.164864 2.259798 2.969463 3.195130 11 12 13 14 15 11 H 0.000000 12 H 1.806491 0.000000 13 H 2.504863 2.479286 0.000000 14 H 4.280848 3.707712 4.912814 0.000000 15 H 2.486994 3.093409 1.813110 4.119555 0.000000 16 H 3.894389 3.968909 4.311355 1.810205 2.960890 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188727 1.426535 -0.181389 2 6 0 -1.322646 0.552273 0.218711 3 6 0 1.334695 -0.390786 0.349751 4 6 0 1.077770 0.996432 -0.101933 5 1 0 -0.449339 2.446156 -0.497396 6 1 0 1.932390 1.624723 -0.384385 7 6 0 -1.098577 -0.931092 -0.028684 8 1 0 -1.458475 -1.499840 0.870503 9 1 0 -1.739775 -1.256062 -0.890545 10 6 0 0.337991 -1.328194 -0.307767 11 1 0 0.510370 -2.372614 0.061913 12 1 0 0.520294 -1.331786 -1.414566 13 1 0 2.380336 -0.706463 0.100714 14 1 0 -2.251532 0.875415 -0.322610 15 1 0 1.216434 -0.445267 1.466172 16 1 0 -1.503739 0.714731 1.318069 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7331037 4.6414189 2.6291466 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3619990916 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=883512. SCF Done: E(RAM1) = -0.110028669672E-01 A.U. after 11 cycles Convg = 0.3070D-08 -V/T = 0.9995 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 0.002313560 0.001015048 0.001053728 2 6 -0.003211333 -0.000521069 0.000101718 3 6 -0.000380053 0.003420661 -0.001528447 4 6 -0.000695666 -0.006137734 0.000238507 5 1 -0.000666008 0.000142424 -0.000668638 6 1 0.000757586 0.001033139 0.000823007 7 6 0.000930001 0.000603935 0.000104421 8 1 0.000053460 -0.000584494 0.000141329 9 1 -0.000294038 0.000682356 -0.000275127 10 6 0.001388025 0.000312136 0.000069290 11 1 -0.000219109 0.000133363 -0.000320755 12 1 0.000026514 -0.000134180 -0.000008279 13 1 0.000153441 0.000051482 -0.000204643 14 1 0.000303740 -0.000185176 0.000573304 15 1 -0.000392493 0.000877512 0.000155789 16 1 -0.000067626 -0.000709401 -0.000255206 ------------------------------------------------------------------- Cartesian Forces: Max 0.006137734 RMS 0.001292648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002997657 RMS 0.000646638 Search for a saddle point. Step number 22 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00364 -0.00014 0.00950 0.01594 0.02474 Eigenvalues --- 0.03392 0.03761 0.03805 0.04023 0.04228 Eigenvalues --- 0.04698 0.05259 0.06515 0.06585 0.07116 Eigenvalues --- 0.07381 0.07648 0.07822 0.08068 0.08585 Eigenvalues --- 0.09239 0.09847 0.10475 0.16884 0.18227 Eigenvalues --- 0.24074 0.29189 0.30454 0.32224 0.32352 Eigenvalues --- 0.32413 0.32937 0.33683 0.33999 0.34770 Eigenvalues --- 0.35403 0.38217 0.38795 0.42141 0.43258 Eigenvalues --- 0.47296 0.64849 Eigenvectors required to have negative eigenvalues: D34 D31 D33 D28 D30 1 -0.25380 -0.23972 -0.23627 -0.23279 -0.22218 D27 D32 D40 D43 D29 1 -0.21525 -0.21457 0.21292 0.20138 -0.20048 RFO step: Lambda0=2.065711641D-04 Lambda=-1.08621729D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09986367 RMS(Int)= 0.01539981 Iteration 2 RMS(Cart)= 0.01460131 RMS(Int)= 0.00159256 Iteration 3 RMS(Cart)= 0.00018473 RMS(Int)= 0.00158218 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00158218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80940 -0.00168 0.00000 -0.01717 -0.01739 2.79201 R2 2.53203 -0.00146 0.00000 -0.01640 -0.01535 2.51669 R3 2.07647 0.00011 0.00000 0.00543 0.00543 2.08190 R4 2.87324 0.00187 0.00000 0.00578 0.00433 2.87757 R5 2.12145 -0.00005 0.00000 0.00319 0.00319 2.12464 R6 2.12775 -0.00023 0.00000 0.00036 0.00036 2.12811 R7 2.79935 0.00300 0.00000 0.01346 0.01480 2.81415 R8 2.86870 0.00038 0.00000 -0.00670 -0.00625 2.86245 R9 2.11703 0.00000 0.00000 0.00108 0.00108 2.11811 R10 2.12403 -0.00003 0.00000 -0.00176 -0.00176 2.12227 R11 2.07432 -0.00016 0.00000 0.00367 0.00367 2.07799 R12 2.12251 -0.00001 0.00000 0.00195 0.00195 2.12445 R13 2.12083 -0.00008 0.00000 -0.00117 -0.00117 2.11966 R14 2.86548 0.00070 0.00000 -0.00640 -0.00743 2.85805 R15 2.11885 0.00003 0.00000 0.00134 0.00134 2.12019 R16 2.11974 0.00000 0.00000 -0.00050 -0.00050 2.11924 A1 2.11322 0.00042 0.00000 0.01825 0.01462 2.12785 A2 2.02882 0.00023 0.00000 0.02465 0.02645 2.05528 A3 2.14016 -0.00063 0.00000 -0.04285 -0.04102 2.09914 A4 2.00152 -0.00003 0.00000 0.02412 0.01738 2.01890 A5 1.90928 -0.00004 0.00000 -0.01316 -0.01104 1.89823 A6 1.87611 0.00006 0.00000 -0.00238 -0.00047 1.87564 A7 1.90107 0.00045 0.00000 -0.00271 -0.00041 1.90066 A8 1.90005 -0.00003 0.00000 -0.00092 0.00048 1.90053 A9 1.87150 -0.00045 0.00000 -0.00676 -0.00763 1.86387 A10 1.90956 -0.00081 0.00000 0.00351 0.00153 1.91109 A11 1.93690 0.00086 0.00000 -0.01123 -0.01017 1.92673 A12 1.90710 -0.00020 0.00000 0.00318 0.00327 1.91038 A13 1.92041 0.00030 0.00000 -0.00420 -0.00357 1.91684 A14 1.90838 0.00025 0.00000 0.00394 0.00435 1.91272 A15 1.88110 -0.00040 0.00000 0.00504 0.00479 1.88589 A16 2.07444 0.00105 0.00000 0.02271 0.02058 2.09502 A17 2.13759 0.00057 0.00000 0.00171 0.00277 2.14036 A18 2.07080 -0.00161 0.00000 -0.02434 -0.02327 2.04753 A19 1.89287 -0.00030 0.00000 -0.00765 -0.00571 1.88716 A20 1.89996 0.00021 0.00000 0.01067 0.01326 1.91322 A21 2.00982 0.00030 0.00000 0.00518 -0.00243 2.00739 A22 1.85991 0.00008 0.00000 0.00014 -0.00096 1.85895 A23 1.89474 0.00055 0.00000 -0.00705 -0.00480 1.88994 A24 1.90086 -0.00084 0.00000 -0.00171 0.00052 1.90138 A25 1.96123 0.00007 0.00000 -0.01481 -0.01926 1.94197 A26 1.90864 -0.00026 0.00000 0.00508 0.00659 1.91523 A27 1.89932 0.00028 0.00000 0.00676 0.00787 1.90719 A28 1.90594 0.00078 0.00000 -0.00406 -0.00230 1.90364 A29 1.91390 -0.00080 0.00000 0.01035 0.01126 1.92516 A30 1.87271 -0.00008 0.00000 -0.00278 -0.00348 1.86923 D1 -0.56244 0.00071 0.00000 0.14122 0.14199 -0.42045 D2 -2.70382 0.00017 0.00000 0.13773 0.13876 -2.56506 D3 1.55276 0.00069 0.00000 0.15391 0.15369 1.70645 D4 2.62542 0.00012 0.00000 0.14122 0.14163 2.76705 D5 0.48404 -0.00041 0.00000 0.13773 0.13839 0.62243 D6 -1.54256 0.00011 0.00000 0.15391 0.15332 -1.38923 D7 0.03667 0.00004 0.00000 0.02303 0.02299 0.05966 D8 -3.13388 -0.00003 0.00000 0.02630 0.02616 -3.10772 D9 3.12898 0.00069 0.00000 0.02498 0.02523 -3.12897 D10 -0.04157 0.00062 0.00000 0.02825 0.02840 -0.01316 D11 2.38278 0.00014 0.00000 -0.24846 -0.24929 2.13349 D12 -1.88335 0.00018 0.00000 -0.24672 -0.24646 -2.12981 D13 0.25643 -0.00056 0.00000 -0.23704 -0.23715 0.01928 D14 -1.75460 0.00041 0.00000 -0.25072 -0.25176 -2.00636 D15 0.26245 0.00045 0.00000 -0.24898 -0.24893 0.01353 D16 2.40223 -0.00028 0.00000 -0.23929 -0.23961 2.16262 D17 0.28076 0.00010 0.00000 -0.26079 -0.26082 0.01994 D18 2.29781 0.00014 0.00000 -0.25905 -0.25799 2.03982 D19 -1.84559 -0.00059 0.00000 -0.24937 -0.24868 -2.09427 D20 0.74279 -0.00072 0.00000 -0.07956 -0.07997 0.66283 D21 -2.37096 -0.00069 0.00000 -0.08310 -0.08336 -2.45432 D22 2.86518 -0.00033 0.00000 -0.08976 -0.08995 2.77522 D23 -0.24858 -0.00029 0.00000 -0.09331 -0.09335 -0.34193 D24 -1.34604 -0.00042 0.00000 -0.08840 -0.08821 -1.43425 D25 1.82339 -0.00039 0.00000 -0.09194 -0.09161 1.73178 D26 -0.98814 0.00144 0.00000 -0.02131 -0.02003 -1.00817 D27 -3.10763 0.00060 0.00000 -0.00988 -0.00897 -3.11660 D28 1.13494 0.00068 0.00000 -0.01323 -0.01305 1.12189 D29 -3.12043 0.00071 0.00000 -0.00691 -0.00611 -3.12654 D30 1.04327 -0.00014 0.00000 0.00452 0.00495 1.04822 D31 -0.99735 -0.00006 0.00000 0.00117 0.00087 -0.99648 D32 1.09992 0.00086 0.00000 -0.01293 -0.01244 1.08748 D33 -1.01957 0.00001 0.00000 -0.00149 -0.00138 -1.02095 D34 -3.06019 0.00009 0.00000 -0.00485 -0.00546 -3.06565 D35 0.49157 0.00022 0.00000 0.18459 0.18365 0.67522 D36 2.61260 0.00048 0.00000 0.17842 0.17785 2.79045 D37 -1.62318 0.00037 0.00000 0.17866 0.17879 -1.44438 D38 -1.63377 -0.00002 0.00000 0.19634 0.19631 -1.43747 D39 0.48725 0.00024 0.00000 0.19017 0.19050 0.67776 D40 2.53467 0.00014 0.00000 0.19042 0.19145 2.72611 D41 2.63087 0.00005 0.00000 0.20092 0.19975 2.83062 D42 -1.53129 0.00031 0.00000 0.19474 0.19395 -1.33734 D43 0.51612 0.00020 0.00000 0.19499 0.19489 0.71101 Item Value Threshold Converged? Maximum Force 0.002998 0.000450 NO RMS Force 0.000647 0.000300 NO Maximum Displacement 0.420937 0.001800 NO RMS Displacement 0.108991 0.001200 NO Predicted change in Energy=-9.867838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.378202 2.555293 0.381880 2 6 0 -0.055259 2.144183 -0.131657 3 6 0 -0.812141 4.899427 -0.019736 4 6 0 -1.731161 3.836216 0.472864 5 1 0 -2.060094 1.764955 0.734183 6 1 0 -2.700201 4.156662 0.882069 7 6 0 0.634948 3.142717 -1.051056 8 1 0 1.632542 3.400544 -0.601406 9 1 0 0.846775 2.659323 -2.040814 10 6 0 -0.126377 4.428328 -1.285535 11 1 0 0.586644 5.216112 -1.645789 12 1 0 -0.893615 4.284903 -2.090791 13 1 0 -1.380899 5.843363 -0.224236 14 1 0 -0.166127 1.165779 -0.674338 15 1 0 -0.041082 5.121007 0.766154 16 1 0 0.607094 1.949494 0.758058 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477468 0.000000 3 C 2.444726 2.859504 0.000000 4 C 1.331774 2.457045 1.489185 0.000000 5 H 1.101693 2.216496 3.456978 2.113435 0.000000 6 H 2.135943 3.474684 2.220298 1.099623 2.480296 7 C 2.539911 1.522744 2.498743 2.898577 3.514051 8 H 3.278092 2.155871 2.925999 3.557860 4.253764 9 H 3.291017 2.173456 3.443084 3.788062 4.117084 10 C 2.802784 2.560041 1.514745 2.453140 3.861616 11 H 3.879693 3.484448 2.168165 3.430018 4.957819 12 H 3.056220 3.020551 2.161838 2.734069 3.961223 13 H 3.343470 3.930626 1.120857 2.153433 4.244206 14 H 2.124965 1.124308 3.845253 3.301006 2.435170 15 H 2.918638 3.109300 1.123056 2.143146 3.916697 16 H 2.109480 1.126148 3.364714 3.018028 2.673671 6 7 8 9 10 6 H 0.000000 7 C 3.986010 0.000000 8 H 4.641667 1.124213 0.000000 9 H 4.833871 1.121678 1.799648 0.000000 10 C 3.375926 1.512412 2.148993 2.155655 0.000000 11 H 4.279702 2.157546 2.341137 2.600169 1.121956 12 H 3.481105 2.173049 3.062978 2.382009 1.121456 13 H 2.410275 3.469980 3.897493 4.289592 2.168527 14 H 4.217738 2.166085 2.869618 2.263603 3.319544 15 H 2.830956 2.770000 2.762469 3.837610 2.167143 16 H 3.978086 2.167360 2.237238 2.897410 3.295280 11 12 13 14 15 11 H 0.000000 12 H 1.804534 0.000000 13 H 2.507087 2.479975 0.000000 14 H 4.232680 3.502073 4.853665 0.000000 15 H 2.494104 3.096453 1.815979 4.211233 0.000000 16 H 4.055821 3.977713 4.480986 1.806610 3.237081 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.425757 1.377316 -0.165860 2 6 0 -1.413790 0.326023 0.152705 3 6 0 1.395758 -0.179599 0.318684 4 6 0 0.885013 1.167262 -0.059172 5 1 0 -0.807431 2.369006 -0.456727 6 1 0 1.629594 1.950304 -0.263170 7 6 0 -0.908908 -1.106886 0.049671 8 1 0 -1.054982 -1.601854 1.048431 9 1 0 -1.538617 -1.676284 -0.683415 10 6 0 0.545645 -1.245933 -0.340627 11 1 0 0.910904 -2.262592 -0.037682 12 1 0 0.658454 -1.173290 -1.454028 13 1 0 2.464467 -0.295254 0.001185 14 1 0 -2.303013 0.448402 -0.524329 15 1 0 1.349464 -0.297713 1.434552 16 1 0 -1.776603 0.510176 1.202783 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7179189 4.6693045 2.6161856 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3507021500 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=883512. SCF Done: E(RAM1) = -0.116687628519E-01 A.U. after 12 cycles Convg = 0.2817D-08 -V/T = 0.9995 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 -0.002348036 -0.003228867 0.003496880 2 6 0.001559448 -0.005723686 -0.004276626 3 6 -0.005305006 0.000420354 0.000832825 4 6 -0.000838656 0.011513810 -0.000723283 5 1 0.002675332 -0.002138554 -0.001362476 6 1 0.000964838 0.000165845 0.000112041 7 6 0.002272147 -0.001043873 0.002220691 8 1 0.000036499 -0.000204398 -0.000249574 9 1 -0.000756871 -0.000423551 0.000166883 10 6 0.001532535 0.000933304 -0.000920732 11 1 -0.000386850 0.000143730 0.000003813 12 1 -0.000022986 -0.000791201 0.000263516 13 1 0.000418686 0.000163502 0.000448185 14 1 0.000512552 -0.000097211 0.000171179 15 1 -0.000630873 0.000811927 0.000273382 16 1 0.000317239 -0.000501130 -0.000456704 ------------------------------------------------------------------- Cartesian Forces: Max 0.011513810 RMS 0.002408382 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010321780 RMS 0.001608415 Search for a saddle point. Step number 23 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 22 23 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00362 -0.00092 0.00972 0.01599 0.02476 Eigenvalues --- 0.03391 0.03759 0.03805 0.04024 0.04224 Eigenvalues --- 0.04689 0.05206 0.06532 0.06558 0.07110 Eigenvalues --- 0.07381 0.07654 0.07808 0.08040 0.08594 Eigenvalues --- 0.09234 0.09869 0.10441 0.16458 0.17597 Eigenvalues --- 0.23404 0.28965 0.30413 0.32169 0.32343 Eigenvalues --- 0.32412 0.32927 0.33638 0.33956 0.34693 Eigenvalues --- 0.35289 0.38092 0.38530 0.41942 0.43195 Eigenvalues --- 0.47205 0.64839 Eigenvectors required to have negative eigenvalues: D34 D31 D33 D28 D30 1 -0.25754 -0.24366 -0.24035 -0.23253 -0.22647 D27 D6 D32 D5 D29 1 -0.21534 -0.21412 -0.21324 -0.20270 -0.19936 RFO step: Lambda0=2.924272825D-04 Lambda=-2.33187615D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09497522 RMS(Int)= 0.01209751 Iteration 2 RMS(Cart)= 0.01223972 RMS(Int)= 0.00183552 Iteration 3 RMS(Cart)= 0.00012092 RMS(Int)= 0.00183295 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00183295 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79201 0.00403 0.00000 0.04124 0.04130 2.83331 R2 2.51669 0.01032 0.00000 0.02350 0.02431 2.54100 R3 2.08190 -0.00056 0.00000 -0.00450 -0.00450 2.07739 R4 2.87757 -0.00037 0.00000 -0.01111 -0.01250 2.86507 R5 2.12464 -0.00005 0.00000 -0.00273 -0.00273 2.12191 R6 2.12811 -0.00009 0.00000 0.00008 0.00008 2.12819 R7 2.81415 -0.00305 0.00000 -0.02946 -0.02854 2.78561 R8 2.86245 0.00288 0.00000 0.01032 0.01161 2.87407 R9 2.11811 -0.00016 0.00000 -0.00147 -0.00147 2.11665 R10 2.12227 -0.00008 0.00000 0.00187 0.00187 2.12414 R11 2.07799 -0.00076 0.00000 -0.00562 -0.00562 2.07236 R12 2.12445 -0.00011 0.00000 -0.00140 -0.00140 2.12306 R13 2.11966 -0.00011 0.00000 0.00023 0.00023 2.11989 R14 2.85805 0.00372 0.00000 -0.00019 -0.00178 2.85627 R15 2.12019 -0.00015 0.00000 -0.00384 -0.00384 2.11635 R16 2.11924 -0.00007 0.00000 0.00101 0.00101 2.12025 A1 2.12785 0.00149 0.00000 0.03548 0.03256 2.16041 A2 2.05528 -0.00450 0.00000 -0.07843 -0.07705 1.97823 A3 2.09914 0.00306 0.00000 0.04360 0.04505 2.14419 A4 2.01890 -0.00234 0.00000 -0.01412 -0.02075 1.99815 A5 1.89823 0.00105 0.00000 0.00184 0.00266 1.90089 A6 1.87564 0.00097 0.00000 -0.00193 0.00143 1.87707 A7 1.90066 0.00101 0.00000 0.01725 0.02011 1.92077 A8 1.90053 -0.00001 0.00000 -0.00037 0.00034 1.90087 A9 1.86387 -0.00059 0.00000 -0.00227 -0.00312 1.86075 A10 1.91109 -0.00119 0.00000 -0.01098 -0.01123 1.89986 A11 1.92673 0.00042 0.00000 0.01660 0.01761 1.94434 A12 1.91038 0.00022 0.00000 -0.00477 -0.00568 1.90470 A13 1.91684 0.00124 0.00000 0.00928 0.00951 1.92635 A14 1.91272 0.00002 0.00000 -0.00011 -0.00029 1.91243 A15 1.88589 -0.00069 0.00000 -0.01003 -0.01003 1.87586 A16 2.09502 -0.00021 0.00000 -0.01221 -0.01439 2.08062 A17 2.14036 0.00047 0.00000 -0.01411 -0.01306 2.12730 A18 2.04753 -0.00027 0.00000 0.02599 0.02702 2.07455 A19 1.88716 0.00000 0.00000 0.02460 0.02772 1.91488 A20 1.91322 -0.00087 0.00000 -0.01050 -0.00872 1.90449 A21 2.00739 0.00083 0.00000 -0.02100 -0.02930 1.97809 A22 1.85895 0.00025 0.00000 0.00205 0.00085 1.85980 A23 1.88994 0.00009 0.00000 -0.00313 -0.00190 1.88803 A24 1.90138 -0.00032 0.00000 0.00975 0.01345 1.91482 A25 1.94197 0.00290 0.00000 -0.01355 -0.01974 1.92223 A26 1.91523 -0.00102 0.00000 0.00676 0.00793 1.92316 A27 1.90719 -0.00071 0.00000 0.00322 0.00541 1.91259 A28 1.90364 -0.00033 0.00000 0.01518 0.01805 1.92168 A29 1.92516 -0.00152 0.00000 -0.01752 -0.01674 1.90842 A30 1.86923 0.00059 0.00000 0.00679 0.00588 1.87511 D1 -0.42045 0.00152 0.00000 0.14317 0.14464 -0.27581 D2 -2.56506 0.00103 0.00000 0.12904 0.13095 -2.43412 D3 1.70645 0.00068 0.00000 0.13177 0.13250 1.83896 D4 2.76705 0.00035 0.00000 0.12584 0.12673 2.89378 D5 0.62243 -0.00014 0.00000 0.11170 0.11304 0.73547 D6 -1.38923 -0.00049 0.00000 0.11444 0.11460 -1.27463 D7 0.05966 -0.00062 0.00000 -0.00198 -0.00268 0.05698 D8 -3.10772 -0.00104 0.00000 -0.01710 -0.01787 -3.12559 D9 -3.12897 0.00038 0.00000 0.01264 0.01376 -3.11522 D10 -0.01316 -0.00004 0.00000 -0.00248 -0.00144 -0.01460 D11 2.13349 -0.00011 0.00000 -0.24216 -0.24141 1.89208 D12 -2.12981 -0.00029 0.00000 -0.23172 -0.22972 -2.35953 D13 0.01928 -0.00079 0.00000 -0.24245 -0.23956 -0.22028 D14 -2.00636 0.00040 0.00000 -0.23618 -0.23711 -2.24347 D15 0.01353 0.00022 0.00000 -0.22574 -0.22543 -0.21190 D16 2.16262 -0.00028 0.00000 -0.23647 -0.23527 1.92735 D17 0.01994 0.00024 0.00000 -0.22961 -0.22946 -0.20953 D18 2.03982 0.00007 0.00000 -0.21918 -0.21778 1.82205 D19 -2.09427 -0.00044 0.00000 -0.22991 -0.22762 -2.32189 D20 0.66283 -0.00161 0.00000 -0.03890 -0.03969 0.62314 D21 -2.45432 -0.00122 0.00000 -0.02402 -0.02440 -2.47872 D22 2.77522 -0.00058 0.00000 -0.02390 -0.02395 2.75128 D23 -0.34193 -0.00019 0.00000 -0.00902 -0.00866 -0.35059 D24 -1.43425 -0.00103 0.00000 -0.02908 -0.02914 -1.46339 D25 1.73178 -0.00065 0.00000 -0.01420 -0.01385 1.71793 D26 -1.00817 0.00079 0.00000 -0.07993 -0.07791 -1.08608 D27 -3.11660 0.00000 0.00000 -0.09468 -0.09287 3.07372 D28 1.12189 0.00029 0.00000 -0.10867 -0.10789 1.01400 D29 -3.12654 0.00024 0.00000 -0.09936 -0.09856 3.05809 D30 1.04822 -0.00054 0.00000 -0.11411 -0.11352 0.93470 D31 -0.99648 -0.00025 0.00000 -0.12810 -0.12854 -1.12501 D32 1.08748 0.00033 0.00000 -0.09262 -0.09184 0.99564 D33 -1.02095 -0.00046 0.00000 -0.10737 -0.10680 -1.12775 D34 -3.06565 -0.00017 0.00000 -0.12136 -0.12182 3.09572 D35 0.67522 0.00039 0.00000 0.20835 0.20911 0.88433 D36 2.79045 0.00075 0.00000 0.21821 0.21815 3.00860 D37 -1.44438 0.00038 0.00000 0.22532 0.22612 -1.21826 D38 -1.43747 -0.00024 0.00000 0.19297 0.19438 -1.24309 D39 0.67776 0.00012 0.00000 0.20283 0.20342 0.88117 D40 2.72611 -0.00025 0.00000 0.20994 0.21139 2.93750 D41 2.83062 -0.00041 0.00000 0.18706 0.18723 3.01784 D42 -1.33734 -0.00005 0.00000 0.19692 0.19627 -1.14107 D43 0.71101 -0.00042 0.00000 0.20403 0.20424 0.91525 Item Value Threshold Converged? Maximum Force 0.010322 0.000450 NO RMS Force 0.001608 0.000300 NO Maximum Displacement 0.376665 0.001800 NO RMS Displacement 0.103693 0.001200 NO Predicted change in Energy=-2.218180D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372352 2.591139 0.392019 2 6 0 -0.074083 2.119135 -0.190801 3 6 0 -0.808923 4.918850 -0.032139 4 6 0 -1.714607 3.886673 0.503830 5 1 0 -2.013184 1.772121 0.748425 6 1 0 -2.667240 4.197797 0.949169 7 6 0 0.675059 3.168526 -0.988435 8 1 0 1.584245 3.500558 -0.418063 9 1 0 1.046098 2.709424 -1.942367 10 6 0 -0.157758 4.390524 -1.300982 11 1 0 0.481734 5.183489 -1.766257 12 1 0 -0.951508 4.118733 -2.045933 13 1 0 -1.356062 5.873200 -0.242938 14 1 0 -0.268710 1.216366 -0.829512 15 1 0 -0.016072 5.145859 0.731623 16 1 0 0.576206 1.775915 0.662210 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.499323 0.000000 3 C 2.432200 2.898891 0.000000 4 C 1.344637 2.509586 1.474081 0.000000 5 H 1.099310 2.182356 3.458529 2.149489 0.000000 6 H 2.137405 3.513521 2.221761 1.096647 2.520316 7 C 2.535926 1.516132 2.486029 2.907421 3.491887 8 H 3.197615 2.170260 2.808513 3.446940 4.158086 9 H 3.363369 2.161303 3.460005 3.871858 4.180682 10 C 2.753048 2.529567 1.520890 2.436184 3.807716 11 H 3.849164 3.490166 2.177842 3.414519 4.917893 12 H 2.907622 2.865272 2.171609 2.671604 3.800287 13 H 3.342956 3.967265 1.120081 2.152326 4.270065 14 H 2.144800 1.122864 3.825706 3.316468 2.417010 15 H 2.912287 3.164694 1.124045 2.126607 3.920567 16 H 2.129430 1.126190 3.504104 3.119008 2.590828 6 7 8 9 10 6 H 0.000000 7 C 3.998083 0.000000 8 H 4.520021 1.123472 0.000000 9 H 4.936103 1.121798 1.799722 0.000000 10 C 3.376066 1.511472 2.146197 2.164888 0.000000 11 H 4.273308 2.168515 2.421863 2.543721 1.119922 12 H 3.452626 2.160304 3.076060 2.446897 1.121990 13 H 2.438704 3.463594 3.782262 4.320638 2.180303 14 H 4.219667 2.174140 2.969893 2.279559 3.210899 15 H 2.823975 2.710371 2.567062 3.770231 2.173037 16 H 4.058054 2.161890 2.271019 2.806432 3.350971 11 12 13 14 15 11 H 0.000000 12 H 1.807237 0.000000 13 H 2.484693 2.548060 0.000000 14 H 4.144722 3.220191 4.817936 0.000000 15 H 2.547280 3.105616 1.809522 4.235787 0.000000 16 H 4.185444 3.893167 4.619600 1.803389 3.422300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.188233 1.414079 -0.146941 2 6 0 -1.374905 0.531197 0.098620 3 6 0 1.360461 -0.407414 0.299501 4 6 0 1.086599 1.004049 -0.025597 5 1 0 -0.460223 2.445909 -0.411192 6 1 0 1.931804 1.681037 -0.198661 7 6 0 -1.059365 -0.951411 0.129657 8 1 0 -1.139296 -1.333927 1.182977 9 1 0 -1.829711 -1.503661 -0.470359 10 6 0 0.322067 -1.280508 -0.387923 11 1 0 0.550692 -2.362905 -0.213649 12 1 0 0.355863 -1.103834 -1.495400 13 1 0 2.392489 -0.706821 -0.016499 14 1 0 -2.153733 0.742798 -0.682069 15 1 0 1.293898 -0.548672 1.412646 16 1 0 -1.821524 0.830126 1.088305 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8135593 4.5876438 2.6241568 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4037861973 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=883512. SCF Done: E(RAM1) = -0.119059535126E-01 A.U. after 12 cycles Convg = 0.2839D-08 -V/T = 0.9994 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 0.007586910 0.000358176 -0.000950100 2 6 -0.010193584 0.004226321 0.006202604 3 6 0.002840770 0.007822297 -0.004088767 4 6 0.000105402 -0.019658909 -0.000538600 5 1 -0.002319288 0.001496209 0.001298118 6 1 0.000069855 0.001339289 0.001082108 7 6 0.003638105 -0.000238910 -0.001037585 8 1 -0.000142558 -0.001033876 0.000735648 9 1 -0.000354963 0.000628596 -0.000491433 10 6 0.000114262 0.002370690 -0.001257651 11 1 0.000473641 -0.000037096 0.000641741 12 1 -0.000219443 0.001053689 0.000233882 13 1 -0.000457061 -0.000285717 -0.000561207 14 1 -0.000762200 0.000924957 -0.000420893 15 1 0.000256019 0.001468668 -0.000237183 16 1 -0.000635868 -0.000434382 -0.000610682 ------------------------------------------------------------------- Cartesian Forces: Max 0.019658909 RMS 0.003913518 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009643412 RMS 0.002116357 Search for a saddle point. Step number 24 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 24 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00466 0.00040 0.00998 0.01589 0.02474 Eigenvalues --- 0.03390 0.03757 0.03804 0.04021 0.04214 Eigenvalues --- 0.04677 0.05145 0.06539 0.06602 0.07112 Eigenvalues --- 0.07387 0.07622 0.07817 0.08023 0.08579 Eigenvalues --- 0.09229 0.09914 0.10437 0.15877 0.16649 Eigenvalues --- 0.22440 0.28802 0.30386 0.32127 0.32338 Eigenvalues --- 0.32411 0.32917 0.33589 0.33904 0.34607 Eigenvalues --- 0.35156 0.37942 0.38300 0.41769 0.43135 Eigenvalues --- 0.47126 0.64754 Eigenvectors required to have negative eigenvalues: D6 D3 D5 D2 D4 1 0.26342 0.25252 0.25114 0.24024 0.23041 D19 D1 D18 D17 D16 1 -0.22374 0.21951 -0.21280 -0.21138 -0.20584 RFO step: Lambda0=2.041237845D-03 Lambda=-2.19027592D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06910628 RMS(Int)= 0.00279563 Iteration 2 RMS(Cart)= 0.00337940 RMS(Int)= 0.00069953 Iteration 3 RMS(Cart)= 0.00000275 RMS(Int)= 0.00069953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00069953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83331 -0.00964 0.00000 -0.01356 -0.01381 2.81950 R2 2.54100 -0.00886 0.00000 -0.01362 -0.01348 2.52752 R3 2.07739 0.00066 0.00000 0.00103 0.00103 2.07843 R4 2.86507 0.00452 0.00000 0.01378 0.01323 2.87830 R5 2.12191 -0.00037 0.00000 -0.00214 -0.00214 2.11976 R6 2.12819 -0.00070 0.00000 0.00078 0.00078 2.12898 R7 2.78561 0.00961 0.00000 0.01823 0.01866 2.80427 R8 2.87407 -0.00169 0.00000 -0.00674 -0.00627 2.86780 R9 2.11665 0.00009 0.00000 -0.00178 -0.00178 2.11486 R10 2.12414 0.00032 0.00000 -0.00092 -0.00092 2.12321 R11 2.07236 0.00076 0.00000 0.00088 0.00088 2.07324 R12 2.12306 -0.00005 0.00000 -0.00059 -0.00059 2.12246 R13 2.11989 0.00004 0.00000 -0.00169 -0.00169 2.11820 R14 2.85627 0.00183 0.00000 0.00386 0.00363 2.85990 R15 2.11635 -0.00002 0.00000 -0.00133 -0.00133 2.11502 R16 2.12025 -0.00026 0.00000 0.00052 0.00052 2.12078 A1 2.16041 -0.00134 0.00000 -0.01761 -0.01944 2.14097 A2 1.97823 0.00374 0.00000 0.05926 0.06015 2.03838 A3 2.14419 -0.00239 0.00000 -0.04136 -0.04048 2.10371 A4 1.99815 0.00352 0.00000 0.00778 0.00462 2.00277 A5 1.90089 -0.00157 0.00000 0.01039 0.01120 1.91209 A6 1.87707 -0.00101 0.00000 -0.00971 -0.00852 1.86854 A7 1.92077 -0.00080 0.00000 -0.00681 -0.00583 1.91494 A8 1.90087 -0.00090 0.00000 -0.00662 -0.00593 1.89494 A9 1.86075 0.00059 0.00000 0.00474 0.00434 1.86509 A10 1.89986 -0.00164 0.00000 -0.00897 -0.00900 1.89086 A11 1.94434 0.00170 0.00000 0.00108 0.00139 1.94572 A12 1.90470 -0.00022 0.00000 0.00083 0.00051 1.90521 A13 1.92635 0.00006 0.00000 0.00176 0.00188 1.92823 A14 1.91243 0.00048 0.00000 0.00039 0.00026 1.91270 A15 1.87586 -0.00036 0.00000 0.00512 0.00511 1.88097 A16 2.08062 0.00331 0.00000 0.00275 0.00156 2.08219 A17 2.12730 -0.00049 0.00000 0.00798 0.00856 2.13586 A18 2.07455 -0.00280 0.00000 -0.01090 -0.01030 2.06426 A19 1.91488 -0.00065 0.00000 -0.02138 -0.02032 1.89456 A20 1.90449 0.00101 0.00000 0.00572 0.00654 1.91103 A21 1.97809 -0.00121 0.00000 0.01298 0.00988 1.98797 A22 1.85980 -0.00001 0.00000 0.00704 0.00659 1.86640 A23 1.88803 0.00154 0.00000 0.00481 0.00557 1.89360 A24 1.91482 -0.00061 0.00000 -0.00961 -0.00848 1.90634 A25 1.92223 -0.00199 0.00000 0.00637 0.00469 1.92692 A26 1.92316 0.00031 0.00000 0.00531 0.00563 1.92879 A27 1.91259 0.00028 0.00000 -0.01269 -0.01205 1.90054 A28 1.92168 0.00178 0.00000 0.00280 0.00356 1.92524 A29 1.90842 -0.00012 0.00000 -0.00329 -0.00313 1.90530 A30 1.87511 -0.00022 0.00000 0.00116 0.00092 1.87603 D1 -0.27581 0.00079 0.00000 -0.12794 -0.12747 -0.40328 D2 -2.43412 0.00053 0.00000 -0.13263 -0.13193 -2.56605 D3 1.83896 0.00118 0.00000 -0.13838 -0.13820 1.70076 D4 2.89378 0.00050 0.00000 -0.13914 -0.13927 2.75451 D5 0.73547 0.00024 0.00000 -0.14383 -0.14373 0.59174 D6 -1.27463 0.00089 0.00000 -0.14958 -0.15000 -1.42464 D7 0.05698 -0.00012 0.00000 0.02640 0.02620 0.08318 D8 -3.12559 0.00036 0.00000 0.02141 0.02122 -3.10436 D9 -3.11522 0.00030 0.00000 0.04025 0.04002 -3.07520 D10 -0.01460 0.00078 0.00000 0.03525 0.03504 0.02044 D11 1.89208 0.00023 0.00000 0.15295 0.15294 2.04503 D12 -2.35953 0.00042 0.00000 0.15262 0.15308 -2.20645 D13 -0.22028 -0.00046 0.00000 0.15336 0.15383 -0.06645 D14 -2.24347 0.00011 0.00000 0.16705 0.16658 -2.07690 D15 -0.21190 0.00030 0.00000 0.16671 0.16671 -0.04519 D16 1.92735 -0.00058 0.00000 0.16745 0.16746 2.09481 D17 -0.20953 -0.00016 0.00000 0.16508 0.16514 -0.04439 D18 1.82205 0.00004 0.00000 0.16474 0.16527 1.98732 D19 -2.32189 -0.00084 0.00000 0.16548 0.16602 -2.15587 D20 0.62314 0.00004 0.00000 0.04093 0.04064 0.66378 D21 -2.47872 -0.00048 0.00000 0.04534 0.04498 -2.43374 D22 2.75128 0.00011 0.00000 0.03778 0.03784 2.78911 D23 -0.35059 -0.00040 0.00000 0.04219 0.04217 -0.30842 D24 -1.46339 0.00055 0.00000 0.04528 0.04532 -1.41807 D25 1.71793 0.00004 0.00000 0.04968 0.04966 1.76759 D26 -1.08608 0.00278 0.00000 -0.00165 -0.00091 -1.08699 D27 3.07372 0.00166 0.00000 -0.01284 -0.01227 3.06144 D28 1.01400 0.00157 0.00000 -0.00976 -0.00944 1.00456 D29 3.05809 0.00171 0.00000 0.00178 0.00208 3.06017 D30 0.93470 0.00058 0.00000 -0.00940 -0.00929 0.92541 D31 -1.12501 0.00049 0.00000 -0.00632 -0.00646 -1.13147 D32 0.99564 0.00182 0.00000 -0.00578 -0.00549 0.99015 D33 -1.12775 0.00069 0.00000 -0.01697 -0.01686 -1.14461 D34 3.09572 0.00060 0.00000 -0.01389 -0.01402 3.08169 D35 0.88433 -0.00050 0.00000 -0.09560 -0.09547 0.78887 D36 3.00860 -0.00025 0.00000 -0.08293 -0.08290 2.92570 D37 -1.21826 0.00046 0.00000 -0.08184 -0.08155 -1.29981 D38 -1.24309 0.00002 0.00000 -0.08036 -0.08006 -1.32315 D39 0.88117 0.00027 0.00000 -0.06769 -0.06749 0.81368 D40 2.93750 0.00098 0.00000 -0.06660 -0.06614 2.87136 D41 3.01784 -0.00050 0.00000 -0.08625 -0.08641 2.93144 D42 -1.14107 -0.00024 0.00000 -0.07358 -0.07384 -1.21491 D43 0.91525 0.00047 0.00000 -0.07248 -0.07249 0.84276 Item Value Threshold Converged? Maximum Force 0.009643 0.000450 NO RMS Force 0.002116 0.000300 NO Maximum Displacement 0.268482 0.001800 NO RMS Displacement 0.068963 0.001200 NO Predicted change in Energy= 9.943998D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.383681 2.573176 0.365445 2 6 0 -0.054011 2.135640 -0.150938 3 6 0 -0.794052 4.906432 -0.011354 4 6 0 -1.724400 3.861226 0.482736 5 1 0 -2.083576 1.780305 0.667413 6 1 0 -2.690457 4.178170 0.894972 7 6 0 0.657968 3.158416 -1.026692 8 1 0 1.615685 3.456559 -0.521347 9 1 0 0.937802 2.684538 -2.003195 10 6 0 -0.153247 4.407863 -1.293472 11 1 0 0.493952 5.202546 -1.743213 12 1 0 -0.961309 4.171078 -2.035394 13 1 0 -1.324135 5.875785 -0.189779 14 1 0 -0.168015 1.171006 -0.711974 15 1 0 0.001094 5.087579 0.761503 16 1 0 0.593226 1.917989 0.745138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.492016 0.000000 3 C 2.435924 2.871312 0.000000 4 C 1.337505 2.483825 1.483957 0.000000 5 H 1.099856 2.217002 3.449097 2.119751 0.000000 6 H 2.136368 3.495240 2.224442 1.097114 2.483918 7 C 2.539466 1.523132 2.488943 2.906543 3.505032 8 H 3.250071 2.160998 2.858156 3.511140 4.231727 9 H 3.318454 2.171598 3.450154 3.827762 4.132615 10 C 2.762617 2.545236 1.517574 2.433567 3.804642 11 H 3.858177 3.498787 2.178526 3.416881 4.915944 12 H 2.914741 2.918454 2.159967 2.649395 3.778947 13 H 3.349485 3.950115 1.119138 2.161236 4.252586 14 H 2.145869 1.121730 3.851778 3.329706 2.437894 15 H 2.897704 3.090231 1.123557 2.135178 3.910597 16 H 2.116979 1.126605 3.380475 3.035855 2.681468 6 7 8 9 10 6 H 0.000000 7 C 3.993075 0.000000 8 H 4.590157 1.123158 0.000000 9 H 4.877968 1.120903 1.803168 0.000000 10 C 3.358494 1.513393 2.151807 2.159616 0.000000 11 H 4.260261 2.172273 2.408259 2.570011 1.119220 12 H 3.402506 2.159867 3.073073 2.411942 1.122266 13 H 2.434218 3.466014 3.821666 4.311484 2.178053 14 H 4.241229 2.175108 2.905456 2.276150 3.288707 15 H 2.844167 2.711235 2.629227 3.780950 2.169967 16 H 3.989166 2.163847 2.239778 2.873963 3.303426 11 12 13 14 15 11 H 0.000000 12 H 1.807506 0.000000 13 H 2.484321 2.538496 0.000000 14 H 4.213664 3.373601 4.872807 0.000000 15 H 2.555333 3.096583 1.811750 4.187992 0.000000 16 H 4.121900 3.901839 4.496053 1.805727 3.224467 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.184229 1.416719 -0.169268 2 6 0 -1.355221 0.546669 0.143628 3 6 0 1.344547 -0.413356 0.328117 4 6 0 1.080012 0.999476 -0.040740 5 1 0 -0.403218 2.441825 -0.502262 6 1 0 1.937757 1.654050 -0.239400 7 6 0 -1.073452 -0.948836 0.080369 8 1 0 -1.228994 -1.385342 1.103479 9 1 0 -1.815377 -1.440779 -0.600780 10 6 0 0.327542 -1.289951 -0.379211 11 1 0 0.544995 -2.371846 -0.192470 12 1 0 0.404966 -1.116402 -1.485270 13 1 0 2.384945 -0.720772 0.053276 14 1 0 -2.205729 0.800883 -0.542149 15 1 0 1.234653 -0.530958 1.440085 16 1 0 -1.689194 0.805014 1.188118 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7763525 4.6210858 2.6347159 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4475339481 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=883512. SCF Done: E(RAM1) = -0.114019024941E-01 A.U. after 11 cycles Convg = 0.4127D-08 -V/T = 0.9995 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 0.003381730 -0.002968105 -0.001100444 2 6 -0.006263255 0.002313482 0.002352475 3 6 -0.000642927 0.002830217 0.000658819 4 6 0.000725859 -0.000949059 -0.001419185 5 1 0.002144080 -0.002085586 0.000665870 6 1 0.000046695 0.001000406 0.000636084 7 6 0.001358122 -0.000971723 0.001604536 8 1 0.000312283 -0.000186855 -0.000375108 9 1 -0.000261719 -0.000104141 -0.000164224 10 6 -0.000093968 -0.000369070 -0.001595315 11 1 0.000838902 -0.000114529 0.000760376 12 1 0.000169544 0.000932831 -0.000715287 13 1 -0.000689392 -0.000245815 -0.000230337 14 1 -0.000755749 0.000369167 -0.000350190 15 1 -0.000035483 0.001578961 -0.000006055 16 1 -0.000234721 -0.001030180 -0.000722014 ------------------------------------------------------------------- Cartesian Forces: Max 0.006263255 RMS 0.001523139 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006327113 RMS 0.001053681 Search for a saddle point. Step number 25 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 18 23 24 25 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00169 0.00431 0.01021 0.01590 0.02473 Eigenvalues --- 0.03376 0.03757 0.03802 0.04021 0.04217 Eigenvalues --- 0.04669 0.05178 0.06550 0.06624 0.07119 Eigenvalues --- 0.07387 0.07619 0.07819 0.08030 0.08586 Eigenvalues --- 0.09216 0.09916 0.10453 0.16326 0.17239 Eigenvalues --- 0.22962 0.29034 0.30428 0.32194 0.32345 Eigenvalues --- 0.32412 0.32926 0.33675 0.33938 0.34740 Eigenvalues --- 0.35229 0.38061 0.38374 0.41875 0.43184 Eigenvalues --- 0.47206 0.64860 Eigenvectors required to have negative eigenvalues: D17 D14 D18 D11 D15 1 0.25398 0.25299 0.24534 0.24504 0.24435 D19 D16 D12 D13 D40 1 0.23907 0.23809 0.23640 0.23013 -0.18618 RFO step: Lambda0=4.062130661D-04 Lambda=-1.86859593D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06832929 RMS(Int)= 0.00272883 Iteration 2 RMS(Cart)= 0.00314541 RMS(Int)= 0.00058512 Iteration 3 RMS(Cart)= 0.00000272 RMS(Int)= 0.00058512 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00058512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81950 -0.00633 0.00000 -0.01598 -0.01554 2.80396 R2 2.52752 0.00278 0.00000 0.00654 0.00709 2.53461 R3 2.07843 0.00032 0.00000 0.00048 0.00048 2.07891 R4 2.87830 0.00070 0.00000 -0.00724 -0.00736 2.87094 R5 2.11976 -0.00007 0.00000 0.00360 0.00360 2.12336 R6 2.12898 -0.00051 0.00000 -0.00061 -0.00061 2.12836 R7 2.80427 0.00195 0.00000 -0.00729 -0.00717 2.79710 R8 2.86780 0.00144 0.00000 0.00394 0.00357 2.87136 R9 2.11486 0.00015 0.00000 0.00253 0.00253 2.11740 R10 2.12321 0.00023 0.00000 0.00121 0.00121 2.12443 R11 2.07324 0.00049 0.00000 0.00242 0.00242 2.07566 R12 2.12246 0.00005 0.00000 -0.00049 -0.00049 2.12197 R13 2.11820 0.00012 0.00000 0.00347 0.00347 2.12167 R14 2.85990 0.00144 0.00000 0.00529 0.00475 2.86465 R15 2.11502 0.00010 0.00000 0.00326 0.00326 2.11828 R16 2.12078 0.00015 0.00000 -0.00002 -0.00002 2.12075 A1 2.14097 -0.00031 0.00000 -0.00382 -0.00433 2.13664 A2 2.03838 -0.00268 0.00000 -0.05427 -0.05407 1.98431 A3 2.10371 0.00299 0.00000 0.05781 0.05796 2.16168 A4 2.00277 0.00170 0.00000 0.01488 0.01336 2.01613 A5 1.91209 -0.00107 0.00000 -0.01171 -0.01126 1.90083 A6 1.86854 -0.00020 0.00000 0.00687 0.00729 1.87583 A7 1.91494 -0.00008 0.00000 -0.00876 -0.00827 1.90667 A8 1.89494 -0.00052 0.00000 0.00115 0.00138 1.89632 A9 1.86509 0.00008 0.00000 -0.00301 -0.00318 1.86191 A10 1.89086 -0.00121 0.00000 0.02034 0.01903 1.90989 A11 1.94572 0.00078 0.00000 -0.00915 -0.00852 1.93720 A12 1.90521 0.00004 0.00000 0.00180 0.00189 1.90710 A13 1.92823 0.00056 0.00000 -0.00641 -0.00578 1.92245 A14 1.91270 0.00029 0.00000 -0.00151 -0.00150 1.91119 A15 1.88097 -0.00044 0.00000 -0.00519 -0.00539 1.87558 A16 2.08219 0.00090 0.00000 0.00879 0.00794 2.09013 A17 2.13586 0.00043 0.00000 0.00298 0.00329 2.13915 A18 2.06426 -0.00132 0.00000 -0.01090 -0.01058 2.05368 A19 1.89456 0.00015 0.00000 0.00542 0.00600 1.90057 A20 1.91103 0.00001 0.00000 -0.01149 -0.01064 1.90039 A21 1.98797 -0.00025 0.00000 0.01958 0.01697 2.00494 A22 1.86640 -0.00010 0.00000 -0.00632 -0.00669 1.85971 A23 1.89360 0.00048 0.00000 0.00277 0.00325 1.89685 A24 1.90634 -0.00029 0.00000 -0.01123 -0.01031 1.89602 A25 1.92692 -0.00006 0.00000 0.03350 0.03081 1.95773 A26 1.92879 -0.00020 0.00000 -0.01674 -0.01579 1.91300 A27 1.90054 0.00024 0.00000 -0.00031 0.00013 1.90067 A28 1.92524 0.00044 0.00000 -0.01782 -0.01665 1.90859 A29 1.90530 -0.00039 0.00000 0.00319 0.00347 1.90877 A30 1.87603 -0.00003 0.00000 -0.00244 -0.00289 1.87314 D1 -0.40328 0.00077 0.00000 -0.00696 -0.00661 -0.40988 D2 -2.56605 0.00047 0.00000 0.00297 0.00353 -2.56252 D3 1.70076 0.00103 0.00000 0.00877 0.00911 1.70987 D4 2.75451 0.00065 0.00000 0.01214 0.01172 2.76624 D5 0.59174 0.00035 0.00000 0.02207 0.02186 0.61360 D6 -1.42464 0.00091 0.00000 0.02787 0.02745 -1.39719 D7 0.08318 -0.00052 0.00000 -0.04569 -0.04574 0.03744 D8 -3.10436 -0.00024 0.00000 -0.02328 -0.02326 -3.12763 D9 -3.07520 -0.00045 0.00000 -0.06652 -0.06703 3.14096 D10 0.02044 -0.00017 0.00000 -0.04411 -0.04455 -0.02411 D11 2.04503 0.00027 0.00000 0.11680 0.11675 2.16178 D12 -2.20645 0.00024 0.00000 0.10596 0.10626 -2.10019 D13 -0.06645 -0.00029 0.00000 0.09649 0.09664 0.03019 D14 -2.07690 0.00005 0.00000 0.10531 0.10504 -1.97185 D15 -0.04519 0.00002 0.00000 0.09448 0.09455 0.04937 D16 2.09481 -0.00051 0.00000 0.08501 0.08494 2.17974 D17 -0.04439 -0.00020 0.00000 0.09751 0.09747 0.05308 D18 1.98732 -0.00023 0.00000 0.08667 0.08698 2.07430 D19 -2.15587 -0.00076 0.00000 0.07721 0.07736 -2.07851 D20 0.66378 -0.00047 0.00000 0.00579 0.00530 0.66908 D21 -2.43374 -0.00078 0.00000 -0.01604 -0.01642 -2.45017 D22 2.78911 -0.00010 0.00000 0.00559 0.00532 2.79444 D23 -0.30842 -0.00040 0.00000 -0.01624 -0.01640 -0.32482 D24 -1.41807 -0.00013 0.00000 -0.00531 -0.00532 -1.42339 D25 1.76759 -0.00044 0.00000 -0.02714 -0.02705 1.74054 D26 -1.08699 0.00152 0.00000 0.08631 0.08685 -1.00014 D27 3.06144 0.00114 0.00000 0.09746 0.09804 -3.12370 D28 1.00456 0.00115 0.00000 0.11040 0.11056 1.11512 D29 3.06017 0.00099 0.00000 0.08841 0.08867 -3.13435 D30 0.92541 0.00061 0.00000 0.09956 0.09987 1.02528 D31 -1.13147 0.00062 0.00000 0.11250 0.11239 -1.01909 D32 0.99015 0.00102 0.00000 0.09963 0.09967 1.08982 D33 -1.14461 0.00064 0.00000 0.11078 0.11087 -1.03374 D34 3.08169 0.00065 0.00000 0.12372 0.12339 -3.07810 D35 0.78887 0.00017 0.00000 -0.13352 -0.13353 0.65534 D36 2.92570 0.00017 0.00000 -0.14409 -0.14429 2.78142 D37 -1.29981 0.00015 0.00000 -0.15564 -0.15545 -1.45526 D38 -1.32315 -0.00021 0.00000 -0.15529 -0.15511 -1.47826 D39 0.81368 -0.00021 0.00000 -0.16586 -0.16587 0.64782 D40 2.87136 -0.00022 0.00000 -0.17740 -0.17703 2.69433 D41 2.93144 -0.00020 0.00000 -0.14317 -0.14336 2.78808 D42 -1.21491 -0.00020 0.00000 -0.15374 -0.15412 -1.36903 D43 0.84276 -0.00022 0.00000 -0.16528 -0.16528 0.67748 Item Value Threshold Converged? Maximum Force 0.006327 0.000450 NO RMS Force 0.001054 0.000300 NO Maximum Displacement 0.242106 0.001800 NO RMS Displacement 0.068094 0.001200 NO Predicted change in Energy=-9.037273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.379783 2.565742 0.385568 2 6 0 -0.053930 2.144013 -0.130088 3 6 0 -0.822581 4.908772 -0.014646 4 6 0 -1.743473 3.854253 0.465804 5 1 0 -2.009696 1.729028 0.722257 6 1 0 -2.719334 4.169733 0.859040 7 6 0 0.635457 3.135717 -1.051692 8 1 0 1.648650 3.377946 -0.632564 9 1 0 0.809685 2.646319 -2.047021 10 6 0 -0.120177 4.430857 -1.274403 11 1 0 0.591957 5.219945 -1.630384 12 1 0 -0.884560 4.281486 -2.082401 13 1 0 -1.375257 5.861831 -0.218854 14 1 0 -0.166027 1.160496 -0.661766 15 1 0 -0.059079 5.125503 0.781542 16 1 0 0.610992 1.956667 0.759457 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483794 0.000000 3 C 2.441401 2.871941 0.000000 4 C 1.341256 2.476805 1.480163 0.000000 5 H 1.100109 2.173414 3.473189 2.157134 0.000000 6 H 2.142745 3.490887 2.215215 1.098393 2.545453 7 C 2.540035 1.519238 2.518941 2.911768 3.481738 8 H 3.296616 2.161910 2.971908 3.597190 4.235324 9 H 3.273798 2.161659 3.451599 3.780477 4.056997 10 C 2.796563 2.558027 1.519461 2.448648 3.854454 11 H 3.872547 3.482731 2.169875 3.422477 4.948739 12 H 3.046292 3.011687 2.161699 2.722794 3.955639 13 H 3.351051 3.946638 1.120478 2.152837 4.285821 14 H 2.131860 1.123634 3.859975 3.319047 2.374418 15 H 2.907478 3.117752 1.124198 2.133764 3.917201 16 H 2.115171 1.126281 3.371838 3.038185 2.630819 6 7 8 9 10 6 H 0.000000 7 C 3.996837 0.000000 8 H 4.683065 1.122900 0.000000 9 H 4.818709 1.122740 1.799953 0.000000 10 C 3.372741 1.515907 2.156230 2.155495 0.000000 11 H 4.273737 2.163512 2.346317 2.616208 1.120945 12 H 3.468568 2.164625 3.055416 2.354886 1.122254 13 H 2.414870 3.488307 3.935080 4.296007 2.176486 14 H 4.229389 2.167007 2.865483 2.253578 3.327566 15 H 2.827801 2.793273 2.823117 3.860294 2.170984 16 H 3.999831 2.161253 2.243767 2.896794 3.285241 11 12 13 14 15 11 H 0.000000 12 H 1.806966 0.000000 13 H 2.504869 2.492204 0.000000 14 H 4.241685 3.503580 4.874521 0.000000 15 H 2.500031 3.097733 1.809778 4.220883 0.000000 16 H 4.044835 3.964545 4.489163 1.804860 3.238982 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.309219 1.405084 -0.159767 2 6 0 -1.388204 0.436489 0.155285 3 6 0 1.386928 -0.285154 0.316279 4 6 0 0.990852 1.088423 -0.067508 5 1 0 -0.678624 2.403183 -0.438295 6 1 0 1.791531 1.807352 -0.287785 7 6 0 -1.004303 -1.029348 0.045618 8 1 0 -1.214449 -1.534616 1.026151 9 1 0 -1.665472 -1.522127 -0.716334 10 6 0 0.441867 -1.283262 -0.331334 11 1 0 0.727776 -2.323694 -0.027568 12 1 0 0.552736 -1.218274 -1.446206 13 1 0 2.443237 -0.498817 0.009634 14 1 0 -2.267307 0.640178 -0.514224 15 1 0 1.332858 -0.388096 1.434448 16 1 0 -1.729814 0.641516 1.208744 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7489437 4.6150341 2.6051696 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2425848498 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=883512. SCF Done: E(RAM1) = -0.117391239555E-01 A.U. after 11 cycles Convg = 0.8096D-08 -V/T = 0.9995 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 0.001456153 0.002883813 0.000506906 2 6 0.000052272 -0.000213691 -0.000057807 3 6 0.002087707 0.002072860 -0.002426150 4 6 -0.001003145 -0.009548754 0.000816759 5 1 -0.003163977 0.002756403 0.000833207 6 1 0.000479770 -0.000165946 0.000739247 7 6 0.000230181 0.001483673 -0.000383347 8 1 -0.000188839 -0.000121665 0.000441583 9 1 0.000071450 0.000529139 -0.000071131 10 6 0.000304835 0.000347704 0.000190373 11 1 -0.000004206 -0.000051125 0.000067469 12 1 0.000028583 0.000225543 0.000230714 13 1 -0.000076314 -0.000257105 -0.000560667 14 1 0.000066317 0.000105060 -0.000142609 15 1 -0.000253363 0.000672296 -0.000103987 16 1 -0.000087426 -0.000718204 -0.000080558 ------------------------------------------------------------------- Cartesian Forces: Max 0.009548754 RMS 0.001720126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006389939 RMS 0.001112738 Search for a saddle point. Step number 26 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 23 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00223 0.00370 0.00989 0.01558 0.02443 Eigenvalues --- 0.03388 0.03764 0.03788 0.03999 0.04227 Eigenvalues --- 0.04532 0.05204 0.06367 0.06845 0.07133 Eigenvalues --- 0.07381 0.07792 0.07877 0.08328 0.08856 Eigenvalues --- 0.09261 0.10304 0.11463 0.16534 0.17634 Eigenvalues --- 0.23388 0.29249 0.30447 0.32291 0.32394 Eigenvalues --- 0.32416 0.32934 0.33816 0.33949 0.34797 Eigenvalues --- 0.35607 0.38339 0.38592 0.41997 0.43239 Eigenvalues --- 0.47691 0.65614 Eigenvectors required to have negative eigenvalues: D14 D15 D17 D18 D11 1 0.28235 0.27975 0.27568 0.27308 0.25211 D12 D16 D19 D13 D38 1 0.24952 0.23152 0.22486 0.20129 -0.17888 RFO step: Lambda0=2.111550829D-04 Lambda=-5.83143872D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03176517 RMS(Int)= 0.00066136 Iteration 2 RMS(Cart)= 0.00073484 RMS(Int)= 0.00011478 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00011478 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80396 0.00108 0.00000 0.00160 0.00160 2.80556 R2 2.53461 -0.00639 0.00000 -0.01146 -0.01138 2.52323 R3 2.07891 -0.00003 0.00000 -0.00028 -0.00028 2.07863 R4 2.87094 0.00199 0.00000 0.00433 0.00422 2.87517 R5 2.12336 -0.00003 0.00000 -0.00112 -0.00112 2.12224 R6 2.12836 0.00000 0.00000 0.00045 0.00045 2.12882 R7 2.79710 0.00365 0.00000 0.00831 0.00839 2.80549 R8 2.87136 -0.00152 0.00000 -0.00784 -0.00779 2.86357 R9 2.11740 -0.00008 0.00000 -0.00045 -0.00045 2.11695 R10 2.12443 -0.00012 0.00000 -0.00005 -0.00005 2.12437 R11 2.07566 -0.00021 0.00000 -0.00106 -0.00106 2.07460 R12 2.12197 -0.00003 0.00000 -0.00160 -0.00160 2.12037 R13 2.12167 -0.00016 0.00000 0.00166 0.00166 2.12333 R14 2.86465 -0.00058 0.00000 -0.00408 -0.00417 2.86048 R15 2.11828 -0.00006 0.00000 0.00015 0.00015 2.11843 R16 2.12075 -0.00022 0.00000 0.00106 0.00106 2.12181 A1 2.13664 0.00006 0.00000 -0.00234 -0.00250 2.13414 A2 1.98431 0.00439 0.00000 0.04829 0.04837 2.03268 A3 2.16168 -0.00444 0.00000 -0.04592 -0.04583 2.11585 A4 2.01613 -0.00030 0.00000 -0.00584 -0.00625 2.00988 A5 1.90083 0.00032 0.00000 0.00978 0.00988 1.91071 A6 1.87583 -0.00009 0.00000 -0.00469 -0.00452 1.87131 A7 1.90667 0.00010 0.00000 -0.00103 -0.00082 1.90585 A8 1.89632 0.00019 0.00000 0.00518 0.00519 1.90151 A9 1.86191 -0.00023 0.00000 -0.00341 -0.00346 1.85845 A10 1.90989 0.00009 0.00000 0.00488 0.00470 1.91460 A11 1.93720 0.00040 0.00000 0.00474 0.00480 1.94200 A12 1.90710 -0.00022 0.00000 -0.00603 -0.00599 1.90112 A13 1.92245 -0.00033 0.00000 -0.00248 -0.00243 1.92002 A14 1.91119 0.00008 0.00000 0.00152 0.00155 1.91274 A15 1.87558 -0.00002 0.00000 -0.00284 -0.00286 1.87272 A16 2.09013 0.00104 0.00000 0.00124 0.00115 2.09128 A17 2.13915 -0.00069 0.00000 -0.00469 -0.00465 2.13450 A18 2.05368 -0.00035 0.00000 0.00358 0.00362 2.05729 A19 1.90057 -0.00031 0.00000 0.00176 0.00177 1.90234 A20 1.90039 0.00030 0.00000 -0.00757 -0.00738 1.89301 A21 2.00494 0.00017 0.00000 0.01059 0.01000 2.01494 A22 1.85971 0.00010 0.00000 0.00038 0.00034 1.86005 A23 1.89685 0.00035 0.00000 0.00854 0.00858 1.90543 A24 1.89602 -0.00062 0.00000 -0.01435 -0.01412 1.88191 A25 1.95773 -0.00061 0.00000 0.00649 0.00608 1.96381 A26 1.91300 -0.00001 0.00000 -0.00195 -0.00185 1.91115 A27 1.90067 0.00022 0.00000 -0.00046 -0.00035 1.90032 A28 1.90859 0.00063 0.00000 0.00607 0.00619 1.91478 A29 1.90877 -0.00014 0.00000 -0.00690 -0.00678 1.90199 A30 1.87314 -0.00009 0.00000 -0.00377 -0.00382 1.86932 D1 -0.40988 0.00049 0.00000 -0.03059 -0.03042 -0.44031 D2 -2.56252 0.00032 0.00000 -0.03279 -0.03265 -2.59517 D3 1.70987 0.00048 0.00000 -0.03129 -0.03121 1.67866 D4 2.76624 0.00034 0.00000 -0.03092 -0.03085 2.73539 D5 0.61360 0.00016 0.00000 -0.03313 -0.03307 0.58053 D6 -1.39719 0.00032 0.00000 -0.03163 -0.03163 -1.42882 D7 0.03744 0.00029 0.00000 -0.00184 -0.00175 0.03569 D8 -3.12763 0.00025 0.00000 0.00535 0.00535 -3.12228 D9 3.14096 0.00065 0.00000 0.00051 0.00062 3.14157 D10 -0.02411 0.00061 0.00000 0.00770 0.00772 -0.01639 D11 2.16178 -0.00027 0.00000 0.07905 0.07902 2.24080 D12 -2.10019 -0.00015 0.00000 0.07633 0.07637 -2.02382 D13 0.03019 -0.00061 0.00000 0.05922 0.05927 0.08946 D14 -1.97185 0.00001 0.00000 0.08695 0.08690 -1.88496 D15 0.04937 0.00013 0.00000 0.08423 0.08425 0.13362 D16 2.17974 -0.00033 0.00000 0.06712 0.06715 2.24690 D17 0.05308 -0.00010 0.00000 0.08518 0.08520 0.13828 D18 2.07430 0.00002 0.00000 0.08246 0.08255 2.15685 D19 -2.07851 -0.00044 0.00000 0.06535 0.06545 -2.01305 D20 0.66908 -0.00023 0.00000 0.00745 0.00738 0.67646 D21 -2.45017 -0.00019 0.00000 0.00072 0.00070 -2.44947 D22 2.79444 -0.00033 0.00000 0.01071 0.01066 2.80510 D23 -0.32482 -0.00028 0.00000 0.00397 0.00398 -0.32084 D24 -1.42339 -0.00026 0.00000 0.00631 0.00630 -1.41710 D25 1.74054 -0.00021 0.00000 -0.00042 -0.00039 1.74015 D26 -1.00014 0.00084 0.00000 0.02589 0.02591 -0.97423 D27 -3.12370 0.00045 0.00000 0.01518 0.01522 -3.10848 D28 1.11512 0.00043 0.00000 0.02108 0.02106 1.13618 D29 -3.13435 0.00050 0.00000 0.01838 0.01840 -3.11595 D30 1.02528 0.00011 0.00000 0.00767 0.00771 1.03299 D31 -1.01909 0.00009 0.00000 0.01358 0.01355 -1.00553 D32 1.08982 0.00068 0.00000 0.02241 0.02240 1.11222 D33 -1.03374 0.00029 0.00000 0.01170 0.01171 -1.02202 D34 -3.07810 0.00027 0.00000 0.01760 0.01755 -3.06055 D35 0.65534 0.00005 0.00000 -0.05699 -0.05704 0.59830 D36 2.78142 0.00008 0.00000 -0.05090 -0.05092 2.73049 D37 -1.45526 0.00026 0.00000 -0.05593 -0.05590 -1.51116 D38 -1.47826 0.00007 0.00000 -0.07311 -0.07314 -1.55140 D39 0.64782 0.00010 0.00000 -0.06702 -0.06703 0.58079 D40 2.69433 0.00028 0.00000 -0.07204 -0.07200 2.62233 D41 2.78808 0.00009 0.00000 -0.07044 -0.07051 2.71757 D42 -1.36903 0.00012 0.00000 -0.06435 -0.06439 -1.43342 D43 0.67748 0.00030 0.00000 -0.06937 -0.06936 0.60812 Item Value Threshold Converged? Maximum Force 0.006390 0.000450 NO RMS Force 0.001113 0.000300 NO Maximum Displacement 0.135169 0.001800 NO RMS Displacement 0.031702 0.001200 NO Predicted change in Energy=-1.821315D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.377652 2.558287 0.382034 2 6 0 -0.041219 2.146970 -0.116886 3 6 0 -0.824952 4.902729 -0.013686 4 6 0 -1.748208 3.838972 0.455425 5 1 0 -2.043216 1.751598 0.722912 6 1 0 -2.729687 4.144478 0.840908 7 6 0 0.627201 3.132670 -1.063716 8 1 0 1.665360 3.346195 -0.695429 9 1 0 0.738156 2.641696 -2.068282 10 6 0 -0.107425 4.440631 -1.265830 11 1 0 0.613936 5.232073 -1.597418 12 1 0 -0.859666 4.313367 -2.089630 13 1 0 -1.374775 5.857314 -0.217163 14 1 0 -0.121409 1.146806 -0.621324 15 1 0 -0.073285 5.115684 0.794648 16 1 0 0.619687 1.998838 0.783286 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484640 0.000000 3 C 2.441000 2.866897 0.000000 4 C 1.335235 2.470672 1.484603 0.000000 5 H 1.099963 2.206710 3.457799 2.125020 0.000000 6 H 2.134143 3.483571 2.221102 1.097831 2.492196 7 C 2.537626 1.521473 2.518813 2.906754 3.497217 8 H 3.322897 2.164547 3.014834 3.635896 4.278781 9 H 3.238465 2.158733 3.431755 3.739595 4.039687 10 C 2.805736 2.566191 1.515336 2.452933 3.864360 11 H 3.877343 3.484116 2.164965 3.425583 4.955612 12 H 3.075345 3.042179 2.158263 2.737128 3.984200 13 H 3.353003 3.943993 1.120241 2.159985 4.264676 14 H 2.139428 1.123039 3.869258 3.324699 2.422000 15 H 2.900328 3.105670 1.124170 2.133174 3.899083 16 H 2.112664 1.126521 3.339869 3.016705 2.675037 6 7 8 9 10 6 H 0.000000 7 C 3.989994 0.000000 8 H 4.723772 1.122052 0.000000 9 H 4.769453 1.123619 1.800208 0.000000 10 C 3.376731 1.513700 2.160073 2.143619 0.000000 11 H 4.278798 2.166219 2.340002 2.635753 1.121023 12 H 3.480454 2.158082 3.042198 2.312569 1.122813 13 H 2.426749 3.485433 3.972012 4.269815 2.170914 14 H 4.234062 2.167899 2.834669 2.251053 3.356318 15 H 2.828755 2.806518 2.893840 3.869809 2.168510 16 H 3.978115 2.167267 2.257299 2.925533 3.269544 11 12 13 14 15 11 H 0.000000 12 H 1.804936 0.000000 13 H 2.500200 2.480976 0.000000 14 H 4.264141 3.567641 4.891131 0.000000 15 H 2.491546 3.095347 1.807666 4.214177 0.000000 16 H 4.015170 3.974818 4.457198 1.802252 3.192971 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.336205 1.400209 -0.162220 2 6 0 -1.394421 0.413124 0.169439 3 6 0 1.388637 -0.258758 0.318643 4 6 0 0.963790 1.107658 -0.076906 5 1 0 -0.676776 2.404874 -0.453045 6 1 0 1.746671 1.842716 -0.304985 7 6 0 -0.986189 -1.045527 0.026040 8 1 0 -1.235691 -1.589620 0.975099 9 1 0 -1.609931 -1.511595 -0.784050 10 6 0 0.469277 -1.283059 -0.315257 11 1 0 0.771662 -2.311346 0.013198 12 1 0 0.594121 -1.242523 -1.430370 13 1 0 2.449281 -0.457547 0.017882 14 1 0 -2.299960 0.607321 -0.465780 15 1 0 1.336464 -0.347069 1.438124 16 1 0 -1.705171 0.602910 1.235490 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7302484 4.6324706 2.6040638 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2422179434 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=883512. SCF Done: E(RAM1) = -0.116796365019E-01 A.U. after 11 cycles Convg = 0.1959D-08 -V/T = 0.9995 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 0.001557417 -0.003101699 -0.000094128 2 6 -0.001480469 0.000276436 0.001351282 3 6 -0.000760445 0.001212166 0.001142752 4 6 0.000126704 0.002842780 -0.000566412 5 1 0.000684926 -0.001225922 -0.000469927 6 1 0.000130771 0.000919977 0.000569112 7 6 0.000334322 -0.001838540 -0.001490735 8 1 -0.000264224 0.000036521 0.000915937 9 1 0.000939896 -0.000044839 0.000055577 10 6 -0.000398540 0.000493613 -0.000787883 11 1 0.000468615 -0.000338364 0.000097226 12 1 -0.000296522 0.000537158 0.000187745 13 1 -0.000738098 -0.000419652 -0.000322141 14 1 -0.000525873 0.000223195 -0.000183568 15 1 -0.000023347 0.000654603 -0.000006444 16 1 0.000244865 -0.000227435 -0.000398395 ------------------------------------------------------------------- Cartesian Forces: Max 0.003101699 RMS 0.000940708 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004120764 RMS 0.000638685 Search for a saddle point. Step number 27 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 23 26 27 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00191 0.00295 0.01221 0.01546 0.02436 Eigenvalues --- 0.03370 0.03764 0.03777 0.03991 0.04224 Eigenvalues --- 0.04404 0.05219 0.06287 0.06841 0.07131 Eigenvalues --- 0.07378 0.07795 0.07880 0.08337 0.08866 Eigenvalues --- 0.09257 0.10273 0.11469 0.16645 0.17846 Eigenvalues --- 0.23451 0.29309 0.30461 0.32295 0.32396 Eigenvalues --- 0.32418 0.32924 0.33835 0.33931 0.34837 Eigenvalues --- 0.35643 0.38357 0.38672 0.42005 0.43261 Eigenvalues --- 0.47690 0.65643 Eigenvectors required to have negative eigenvalues: D16 D19 D14 D17 D13 1 0.24083 0.23914 0.23595 0.23427 0.23207 D15 D18 D11 D12 D37 1 0.22913 0.22745 0.22719 0.22037 -0.19039 RFO step: Lambda0=7.335023119D-05 Lambda=-6.41081722D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04015143 RMS(Int)= 0.00104583 Iteration 2 RMS(Cart)= 0.00115160 RMS(Int)= 0.00019749 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00019749 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80556 -0.00160 0.00000 -0.00730 -0.00716 2.79840 R2 2.52323 0.00412 0.00000 0.00718 0.00730 2.53053 R3 2.07863 0.00034 0.00000 0.00297 0.00297 2.08160 R4 2.87517 0.00028 0.00000 -0.00209 -0.00202 2.87314 R5 2.12224 -0.00008 0.00000 0.00116 0.00116 2.12340 R6 2.12882 -0.00014 0.00000 -0.00041 -0.00041 2.12840 R7 2.80549 -0.00040 0.00000 -0.00737 -0.00739 2.79810 R8 2.86357 0.00119 0.00000 0.00377 0.00358 2.86715 R9 2.11695 0.00006 0.00000 0.00366 0.00366 2.12061 R10 2.12437 0.00010 0.00000 -0.00127 -0.00127 2.12310 R11 2.07460 0.00034 0.00000 0.00458 0.00458 2.07918 R12 2.12037 0.00006 0.00000 0.00263 0.00263 2.12300 R13 2.12333 0.00006 0.00000 -0.00138 -0.00138 2.12195 R14 2.86048 0.00193 0.00000 0.00681 0.00672 2.86720 R15 2.11843 0.00003 0.00000 0.00234 0.00234 2.12077 R16 2.12181 0.00000 0.00000 -0.00149 -0.00149 2.12032 A1 2.13414 -0.00015 0.00000 -0.00157 -0.00175 2.13239 A2 2.03268 -0.00139 0.00000 -0.01920 -0.01912 2.01356 A3 2.11585 0.00155 0.00000 0.02094 0.02103 2.13688 A4 2.00988 0.00047 0.00000 0.00448 0.00429 2.01417 A5 1.91071 -0.00037 0.00000 -0.00602 -0.00593 1.90478 A6 1.87131 0.00012 0.00000 0.00593 0.00597 1.87728 A7 1.90585 -0.00008 0.00000 -0.00085 -0.00073 1.90512 A8 1.90151 -0.00028 0.00000 -0.00486 -0.00489 1.89662 A9 1.85845 0.00012 0.00000 0.00122 0.00120 1.85965 A10 1.91460 -0.00049 0.00000 0.01556 0.01459 1.92919 A11 1.94200 0.00002 0.00000 -0.02240 -0.02211 1.91989 A12 1.90112 0.00011 0.00000 0.01218 0.01234 1.91345 A13 1.92002 0.00036 0.00000 -0.01150 -0.01114 1.90888 A14 1.91274 0.00002 0.00000 0.00256 0.00249 1.91523 A15 1.87272 -0.00002 0.00000 0.00376 0.00372 1.87644 A16 2.09128 0.00020 0.00000 0.01526 0.01489 2.10617 A17 2.13450 0.00075 0.00000 0.00597 0.00614 2.14064 A18 2.05729 -0.00094 0.00000 -0.02111 -0.02094 2.03635 A19 1.90234 -0.00030 0.00000 -0.01425 -0.01419 1.88815 A20 1.89301 0.00013 0.00000 0.00779 0.00795 1.90097 A21 2.01494 -0.00018 0.00000 0.00731 0.00674 2.02168 A22 1.86005 -0.00005 0.00000 -0.00179 -0.00181 1.85824 A23 1.90543 0.00017 0.00000 -0.00601 -0.00583 1.89960 A24 1.88191 0.00024 0.00000 0.00668 0.00670 1.88860 A25 1.96381 0.00043 0.00000 0.02082 0.01995 1.98376 A26 1.91115 -0.00015 0.00000 -0.00864 -0.00819 1.90296 A27 1.90032 -0.00023 0.00000 -0.00593 -0.00606 1.89426 A28 1.91478 -0.00017 0.00000 -0.02034 -0.02003 1.89475 A29 1.90199 -0.00002 0.00000 0.01136 0.01157 1.91356 A30 1.86932 0.00012 0.00000 0.00210 0.00201 1.87133 D1 -0.44031 0.00009 0.00000 -0.00241 -0.00229 -0.44259 D2 -2.59517 0.00015 0.00000 0.00022 0.00026 -2.59491 D3 1.67866 0.00013 0.00000 -0.00133 -0.00131 1.67735 D4 2.73539 -0.00011 0.00000 -0.00851 -0.00839 2.72700 D5 0.58053 -0.00005 0.00000 -0.00589 -0.00584 0.57469 D6 -1.42882 -0.00008 0.00000 -0.00744 -0.00741 -1.43623 D7 0.03569 -0.00007 0.00000 0.01641 0.01640 0.05209 D8 -3.12228 -0.00001 0.00000 0.02471 0.02465 -3.09763 D9 3.14157 0.00009 0.00000 0.02201 0.02213 -3.11948 D10 -0.01639 0.00015 0.00000 0.03031 0.03037 0.01398 D11 2.24080 -0.00004 0.00000 0.01215 0.01202 2.25282 D12 -2.02382 -0.00019 0.00000 0.00662 0.00653 -2.01728 D13 0.08946 0.00011 0.00000 0.02614 0.02611 0.11557 D14 -1.88496 -0.00025 0.00000 0.00678 0.00672 -1.87823 D15 0.13362 -0.00040 0.00000 0.00125 0.00123 0.13485 D16 2.24690 -0.00010 0.00000 0.02077 0.02081 2.26770 D17 0.13828 -0.00031 0.00000 0.00507 0.00505 0.14333 D18 2.15685 -0.00045 0.00000 -0.00046 -0.00044 2.15641 D19 -2.01305 -0.00016 0.00000 0.01906 0.01914 -1.99392 D20 0.67646 -0.00038 0.00000 -0.05134 -0.05148 0.62498 D21 -2.44947 -0.00045 0.00000 -0.05951 -0.05948 -2.50895 D22 2.80510 -0.00024 0.00000 -0.07013 -0.07034 2.73476 D23 -0.32084 -0.00032 0.00000 -0.07830 -0.07834 -0.39917 D24 -1.41710 -0.00019 0.00000 -0.07127 -0.07142 -1.48852 D25 1.74015 -0.00026 0.00000 -0.07944 -0.07942 1.66073 D26 -0.97423 0.00040 0.00000 0.07380 0.07379 -0.90044 D27 -3.10848 0.00044 0.00000 0.09181 0.09183 -3.01665 D28 1.13618 0.00050 0.00000 0.09752 0.09737 1.23355 D29 -3.11595 0.00047 0.00000 0.09911 0.09919 -3.01676 D30 1.03299 0.00050 0.00000 0.11712 0.11723 1.15022 D31 -1.00553 0.00056 0.00000 0.12283 0.12277 -0.88276 D32 1.11222 0.00026 0.00000 0.09983 0.09978 1.21200 D33 -1.02202 0.00029 0.00000 0.11783 0.11782 -0.90420 D34 -3.06055 0.00036 0.00000 0.12354 0.12336 -2.93719 D35 0.59830 0.00005 0.00000 -0.05889 -0.05907 0.53923 D36 2.73049 0.00003 0.00000 -0.07025 -0.07048 2.66002 D37 -1.51116 0.00007 0.00000 -0.07272 -0.07290 -1.58406 D38 -1.55140 0.00045 0.00000 -0.04054 -0.04054 -1.59195 D39 0.58079 0.00043 0.00000 -0.05191 -0.05195 0.52884 D40 2.62233 0.00047 0.00000 -0.05438 -0.05438 2.56795 D41 2.71757 0.00028 0.00000 -0.03889 -0.03894 2.67863 D42 -1.43342 0.00026 0.00000 -0.05026 -0.05035 -1.48377 D43 0.60812 0.00031 0.00000 -0.05273 -0.05278 0.55534 Item Value Threshold Converged? Maximum Force 0.004121 0.000450 NO RMS Force 0.000639 0.000300 NO Maximum Displacement 0.143629 0.001800 NO RMS Displacement 0.040032 0.001200 NO Predicted change in Energy=-3.245211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.371951 2.551141 0.393819 2 6 0 -0.045121 2.139107 -0.118695 3 6 0 -0.844342 4.908405 -0.022885 4 6 0 -1.739212 3.836634 0.470024 5 1 0 -2.022875 1.729661 0.732717 6 1 0 -2.706811 4.153828 0.886805 7 6 0 0.616883 3.117405 -1.075934 8 1 0 1.662724 3.309352 -0.713305 9 1 0 0.713498 2.631704 -2.083723 10 6 0 -0.090898 4.447263 -1.256442 11 1 0 0.671745 5.223481 -1.530915 12 1 0 -0.814848 4.376250 -2.110724 13 1 0 -1.443356 5.823738 -0.273139 14 1 0 -0.138755 1.138214 -0.620735 15 1 0 -0.114948 5.191689 0.783330 16 1 0 0.631115 1.990436 0.769651 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480851 0.000000 3 C 2.451266 2.883911 0.000000 4 C 1.339097 2.469440 1.480691 0.000000 5 H 1.101536 2.191816 3.473368 2.142150 0.000000 6 H 2.143244 3.486363 2.205837 1.100257 2.523509 7 C 2.536984 1.520402 2.540033 2.908344 3.487889 8 H 3.318111 2.154012 3.052708 3.640257 4.262633 9 H 3.239414 2.163213 3.443441 3.740223 4.029112 10 C 2.821301 2.573742 1.517231 2.463837 3.882608 11 H 3.875912 3.467222 2.161468 3.426342 4.959010 12 H 3.148670 3.092809 2.154793 2.793904 4.068036 13 H 3.340632 3.944036 1.122176 2.142056 4.255473 14 H 2.132242 1.123654 3.881960 3.321549 2.394065 15 H 2.950300 3.183831 1.123498 2.138356 3.953275 16 H 2.113744 1.126302 3.364465 3.019383 2.667026 6 7 8 9 10 6 H 0.000000 7 C 3.996681 0.000000 8 H 4.729306 1.123444 0.000000 9 H 4.779060 1.122889 1.799523 0.000000 10 C 3.394498 1.517254 2.159869 2.151210 0.000000 11 H 4.290008 2.155359 2.305302 2.650406 1.122263 12 H 3.551645 2.169178 3.037995 2.319485 1.122026 13 H 2.393823 3.494754 4.020400 4.256679 2.165805 14 H 4.238103 2.166885 2.822718 2.257693 3.369899 15 H 2.793853 2.880120 2.990523 3.931900 2.171501 16 H 3.979415 2.162509 2.236720 2.925705 3.265326 11 12 13 14 15 11 H 0.000000 12 H 1.806637 0.000000 13 H 2.532975 2.422182 0.000000 14 H 4.263185 3.627953 4.876160 0.000000 15 H 2.444509 3.087127 1.811154 4.289828 0.000000 16 H 3.968228 4.009922 4.481634 1.803373 3.287068 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.419919 1.382881 -0.158151 2 6 0 -1.418438 0.338749 0.166914 3 6 0 1.416159 -0.176266 0.296362 4 6 0 0.897829 1.161126 -0.071279 5 1 0 -0.836641 2.360222 -0.448891 6 1 0 1.645787 1.942730 -0.271827 7 6 0 -0.935333 -1.095025 0.016834 8 1 0 -1.173981 -1.646549 0.966042 9 1 0 -1.524644 -1.594317 -0.798212 10 6 0 0.540262 -1.266636 -0.291761 11 1 0 0.875491 -2.260478 0.107455 12 1 0 0.693296 -1.286372 -1.403127 13 1 0 2.465938 -0.298101 -0.080998 14 1 0 -2.330288 0.489386 -0.472177 15 1 0 1.445428 -0.275319 1.415103 16 1 0 -1.743747 0.499833 1.233114 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7231317 4.6082528 2.5804581 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0621752199 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=883512. SCF Done: E(RAM1) = -0.117554573946E-01 A.U. after 11 cycles Convg = 0.6093D-08 -V/T = 0.9995 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 -0.001160934 0.002880220 0.000662074 2 6 0.000298928 -0.000758211 -0.001456166 3 6 0.000877617 0.001010782 -0.001849695 4 6 -0.001028952 -0.004344891 0.001355299 5 1 -0.000207626 0.001582669 0.000407842 6 1 0.000538449 -0.001170984 -0.000233066 7 6 -0.000460457 0.001187656 0.000724449 8 1 -0.000248415 0.000362836 -0.000035598 9 1 0.000004219 0.000139831 0.000077525 10 6 0.001555679 -0.000400087 0.000644479 11 1 -0.000580786 0.000269801 -0.000560581 12 1 0.000112746 -0.000751446 0.000027084 13 1 0.000684042 0.000363227 0.000104372 14 1 0.000088405 0.000117024 -0.000203622 15 1 -0.000313107 -0.000022459 0.000219419 16 1 -0.000159807 -0.000465966 0.000116182 ------------------------------------------------------------------- Cartesian Forces: Max 0.004344891 RMS 0.001041086 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004025209 RMS 0.000642110 Search for a saddle point. Step number 28 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00076 0.00189 0.01257 0.01571 0.02442 Eigenvalues --- 0.03377 0.03767 0.03796 0.03993 0.04224 Eigenvalues --- 0.04419 0.05226 0.06290 0.06846 0.07129 Eigenvalues --- 0.07373 0.07798 0.07876 0.08376 0.08888 Eigenvalues --- 0.09276 0.10266 0.11480 0.16607 0.18014 Eigenvalues --- 0.23723 0.29319 0.30483 0.32289 0.32389 Eigenvalues --- 0.32416 0.32924 0.33832 0.33939 0.34835 Eigenvalues --- 0.35725 0.38350 0.38752 0.42015 0.43264 Eigenvalues --- 0.47723 0.65764 Eigenvectors required to have negative eigenvalues: D16 D15 D19 D14 D18 1 0.25463 0.25424 0.25410 0.25388 0.25371 D17 D13 D12 D11 D6 1 0.25334 0.23825 0.23786 0.23749 -0.20890 RFO step: Lambda0=6.285585107D-04 Lambda=-1.84399526D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07339152 RMS(Int)= 0.00300046 Iteration 2 RMS(Cart)= 0.00362112 RMS(Int)= 0.00064896 Iteration 3 RMS(Cart)= 0.00000336 RMS(Int)= 0.00064895 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064895 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79840 0.00098 0.00000 -0.00213 -0.00238 2.79602 R2 2.53053 -0.00403 0.00000 0.00143 0.00155 2.53208 R3 2.08160 -0.00093 0.00000 -0.00339 -0.00339 2.07821 R4 2.87314 0.00018 0.00000 0.00247 0.00198 2.87512 R5 2.12340 -0.00002 0.00000 -0.00249 -0.00249 2.12091 R6 2.12840 0.00006 0.00000 0.00115 0.00115 2.12956 R7 2.79810 0.00232 0.00000 0.00992 0.01032 2.80842 R8 2.86715 -0.00030 0.00000 0.00268 0.00307 2.87023 R9 2.12061 -0.00009 0.00000 -0.00303 -0.00303 2.11758 R10 2.12310 -0.00005 0.00000 0.00074 0.00074 2.12385 R11 2.07918 -0.00090 0.00000 -0.00400 -0.00400 2.07518 R12 2.12300 -0.00018 0.00000 -0.00167 -0.00167 2.12133 R13 2.12195 -0.00013 0.00000 0.00006 0.00006 2.12201 R14 2.86720 -0.00141 0.00000 0.00042 0.00028 2.86748 R15 2.12077 -0.00007 0.00000 -0.00246 -0.00246 2.11831 R16 2.12032 -0.00005 0.00000 0.00204 0.00204 2.12236 A1 2.13239 0.00046 0.00000 -0.01611 -0.01799 2.11440 A2 2.01356 0.00112 0.00000 0.01247 0.01341 2.02697 A3 2.13688 -0.00157 0.00000 0.00366 0.00460 2.14148 A4 2.01417 -0.00031 0.00000 -0.00583 -0.00879 2.00538 A5 1.90478 0.00042 0.00000 0.01425 0.01516 1.91994 A6 1.87728 -0.00026 0.00000 -0.00742 -0.00656 1.87072 A7 1.90512 0.00002 0.00000 0.00141 0.00243 1.90755 A8 1.89662 0.00026 0.00000 -0.00297 -0.00242 1.89421 A9 1.85965 -0.00013 0.00000 0.00078 0.00044 1.86009 A10 1.92919 -0.00007 0.00000 -0.01215 -0.01260 1.91660 A11 1.91989 0.00040 0.00000 0.01401 0.01440 1.93429 A12 1.91345 -0.00021 0.00000 -0.00775 -0.00792 1.90554 A13 1.90888 -0.00006 0.00000 0.00730 0.00756 1.91644 A14 1.91523 0.00016 0.00000 -0.00012 -0.00024 1.91499 A15 1.87644 -0.00023 0.00000 -0.00090 -0.00094 1.87551 A16 2.10617 0.00009 0.00000 -0.01268 -0.01397 2.09220 A17 2.14064 -0.00103 0.00000 0.00352 0.00415 2.14479 A18 2.03635 0.00094 0.00000 0.00911 0.00975 2.04610 A19 1.88815 0.00017 0.00000 -0.00116 -0.00022 1.88793 A20 1.90097 -0.00011 0.00000 0.00157 0.00229 1.90326 A21 2.02168 0.00032 0.00000 -0.00509 -0.00790 2.01378 A22 1.85824 0.00010 0.00000 0.00111 0.00071 1.85895 A23 1.89960 -0.00019 0.00000 0.00922 0.01002 1.90963 A24 1.88860 -0.00031 0.00000 -0.00513 -0.00426 1.88434 A25 1.98376 -0.00019 0.00000 0.00067 -0.00099 1.98277 A26 1.90296 -0.00002 0.00000 0.00748 0.00778 1.91074 A27 1.89426 0.00036 0.00000 -0.00710 -0.00661 1.88764 A28 1.89475 0.00049 0.00000 0.01306 0.01370 1.90846 A29 1.91356 -0.00052 0.00000 -0.01266 -0.01246 1.90110 A30 1.87133 -0.00012 0.00000 -0.00148 -0.00164 1.86969 D1 -0.44259 0.00037 0.00000 -0.11902 -0.11864 -0.56124 D2 -2.59491 0.00023 0.00000 -0.12800 -0.12750 -2.72241 D3 1.67735 0.00030 0.00000 -0.13228 -0.13227 1.54509 D4 2.72700 0.00034 0.00000 -0.11970 -0.11960 2.60741 D5 0.57469 0.00020 0.00000 -0.12868 -0.12845 0.44624 D6 -1.43623 0.00027 0.00000 -0.13296 -0.13322 -1.56946 D7 0.05209 0.00007 0.00000 0.00686 0.00660 0.05869 D8 -3.09763 -0.00016 0.00000 -0.00037 -0.00065 -3.09828 D9 -3.11948 0.00014 0.00000 0.00769 0.00772 -3.11176 D10 0.01398 -0.00009 0.00000 0.00046 0.00048 0.01446 D11 2.25282 -0.00043 0.00000 0.15976 0.15956 2.41238 D12 -2.01728 -0.00028 0.00000 0.16127 0.16148 -1.85580 D13 0.11557 -0.00054 0.00000 0.15214 0.15211 0.26768 D14 -1.87823 -0.00009 0.00000 0.17552 0.17515 -1.70308 D15 0.13485 0.00007 0.00000 0.17704 0.17708 0.31192 D16 2.26770 -0.00020 0.00000 0.16790 0.16770 2.43540 D17 0.14333 -0.00009 0.00000 0.17559 0.17566 0.31900 D18 2.15641 0.00007 0.00000 0.17710 0.17759 2.33400 D19 -1.99392 -0.00020 0.00000 0.16796 0.16821 -1.82571 D20 0.62498 -0.00031 0.00000 0.06138 0.06111 0.68609 D21 -2.50895 -0.00009 0.00000 0.06821 0.06797 -2.44098 D22 2.73476 -0.00017 0.00000 0.07178 0.07172 2.80648 D23 -0.39917 0.00006 0.00000 0.07861 0.07858 -0.32059 D24 -1.48852 -0.00033 0.00000 0.07439 0.07436 -1.41416 D25 1.66073 -0.00011 0.00000 0.08122 0.08122 1.74195 D26 -0.90044 0.00039 0.00000 -0.02123 -0.02069 -0.92113 D27 -3.01665 -0.00009 0.00000 -0.04380 -0.04337 -3.06001 D28 1.23355 -0.00014 0.00000 -0.04220 -0.04198 1.19157 D29 -3.01676 -0.00002 0.00000 -0.03566 -0.03542 -3.05218 D30 1.15022 -0.00051 0.00000 -0.05823 -0.05810 1.09212 D31 -0.88276 -0.00056 0.00000 -0.05663 -0.05671 -0.93947 D32 1.21200 0.00019 0.00000 -0.03880 -0.03863 1.17338 D33 -0.90420 -0.00029 0.00000 -0.06137 -0.06130 -0.96551 D34 -2.93719 -0.00034 0.00000 -0.05977 -0.05992 -2.99710 D35 0.53923 0.00014 0.00000 -0.08590 -0.08584 0.45339 D36 2.66002 0.00034 0.00000 -0.06651 -0.06649 2.59353 D37 -1.58406 0.00019 0.00000 -0.06790 -0.06770 -1.65175 D38 -1.59195 -0.00017 0.00000 -0.08802 -0.08780 -1.67975 D39 0.52884 0.00003 0.00000 -0.06862 -0.06844 0.46040 D40 2.56795 -0.00012 0.00000 -0.07001 -0.06965 2.49830 D41 2.67863 -0.00002 0.00000 -0.09143 -0.09161 2.58702 D42 -1.48377 0.00018 0.00000 -0.07204 -0.07226 -1.55603 D43 0.55534 0.00003 0.00000 -0.07342 -0.07347 0.48187 Item Value Threshold Converged? Maximum Force 0.004025 0.000450 NO RMS Force 0.000642 0.000300 NO Maximum Displacement 0.299083 0.001800 NO RMS Displacement 0.073755 0.001200 NO Predicted change in Energy= 3.637610D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.385524 2.541930 0.363043 2 6 0 -0.025404 2.166759 -0.082500 3 6 0 -0.826727 4.896836 0.002578 4 6 0 -1.760053 3.826146 0.439811 5 1 0 -2.048260 1.711773 0.647738 6 1 0 -2.747847 4.138434 0.804024 7 6 0 0.595719 3.106614 -1.105085 8 1 0 1.673230 3.260211 -0.830270 9 1 0 0.590950 2.608220 -2.111329 10 6 0 -0.085635 4.454953 -1.247403 11 1 0 0.676794 5.229036 -1.523184 12 1 0 -0.824144 4.402556 -2.091930 13 1 0 -1.380580 5.849411 -0.201216 14 1 0 -0.030468 1.122449 -0.493634 15 1 0 -0.090861 5.104274 0.826350 16 1 0 0.631656 2.148704 0.832856 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.479590 0.000000 3 C 2.446993 2.846521 0.000000 4 C 1.339917 2.456701 1.486152 0.000000 5 H 1.099742 2.198228 3.471744 2.144032 0.000000 6 H 2.144578 3.476366 2.215444 1.098140 2.530323 7 C 2.529741 1.521448 2.540702 2.907592 3.465342 8 H 3.360936 2.154102 3.101929 3.704162 4.293210 9 H 3.167548 2.165855 3.422890 3.676802 3.921926 10 C 2.818316 2.568358 1.518858 2.458814 3.868914 11 H 3.877053 3.456327 2.167690 3.429237 4.950754 12 H 3.131129 3.110399 2.152041 2.760052 4.030453 13 H 3.355271 3.925879 1.120573 2.156041 4.276280 14 H 2.141261 1.122337 3.889249 3.342568 2.391969 15 H 2.907991 3.075596 1.123890 2.137574 3.920763 16 H 2.108166 1.126912 3.220011 2.947638 2.721605 6 7 8 9 10 6 H 0.000000 7 C 3.986073 0.000000 8 H 4.794592 1.122562 0.000000 9 H 4.689179 1.122919 1.799315 0.000000 10 C 3.375783 1.517404 2.166798 2.148152 0.000000 11 H 4.281760 2.164729 2.312853 2.687371 1.120962 12 H 3.486680 2.160865 3.022187 2.285282 1.123106 13 H 2.409847 3.499381 4.052829 4.247444 2.171613 14 H 4.261952 2.168616 2.754258 2.282677 3.417133 15 H 2.827175 2.862251 3.042528 3.914730 2.173039 16 H 3.921849 2.162059 2.255284 2.980106 3.187596 11 12 13 14 15 11 H 0.000000 12 H 1.805369 0.000000 13 H 2.522945 2.444956 0.000000 14 H 4.292348 3.734110 4.924681 0.000000 15 H 2.474908 3.089736 1.809557 4.195347 0.000000 16 H 3.878325 3.969077 4.337468 1.803104 3.042608 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354879 1.397809 -0.178614 2 6 0 -1.379358 0.405761 0.215684 3 6 0 1.390486 -0.240871 0.327552 4 6 0 0.952142 1.114542 -0.095954 5 1 0 -0.730837 2.375760 -0.512828 6 1 0 1.736728 1.842063 -0.343040 7 6 0 -0.993050 -1.045485 -0.028143 8 1 0 -1.321705 -1.649091 0.859433 9 1 0 -1.569117 -1.434901 -0.909873 10 6 0 0.481754 -1.291277 -0.287091 11 1 0 0.763569 -2.303728 0.102883 12 1 0 0.659959 -1.302610 -1.395911 13 1 0 2.451498 -0.430381 0.020920 14 1 0 -2.347548 0.624814 -0.308017 15 1 0 1.345981 -0.309876 1.448438 16 1 0 -1.571097 0.545080 1.317391 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7161994 4.6290805 2.6068010 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2002320817 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=883512. SCF Done: E(RAM1) = -0.112625663057E-01 A.U. after 11 cycles Convg = 0.5167D-08 -V/T = 0.9995 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 -0.002452293 0.003765160 0.000007871 2 6 0.002997293 -0.000684578 -0.000552184 3 6 0.000505011 -0.002198782 -0.000024014 4 6 0.000720843 -0.001724789 -0.000370678 5 1 -0.000392938 0.000928487 0.000719277 6 1 0.000013007 -0.000474354 0.000073029 7 6 -0.000923155 0.000522246 0.000240384 8 1 -0.000135658 0.000573431 0.000052593 9 1 0.000140865 -0.000356484 0.000244204 10 6 -0.000445217 -0.000180443 0.000385743 11 1 0.000033487 0.000038815 0.000265701 12 1 0.000230123 0.000186908 -0.000108624 13 1 -0.000105152 -0.000233128 -0.000255457 14 1 -0.000262779 0.000121673 -0.000530461 15 1 -0.000153927 0.000287126 -0.000168397 16 1 0.000230490 -0.000571288 0.000021015 ------------------------------------------------------------------- Cartesian Forces: Max 0.003765160 RMS 0.000954553 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003480965 RMS 0.000580324 Search for a saddle point. Step number 29 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 21 22 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00018 0.00429 0.01095 0.01597 0.02440 Eigenvalues --- 0.03351 0.03764 0.03773 0.03985 0.04213 Eigenvalues --- 0.04333 0.05255 0.06212 0.06848 0.07129 Eigenvalues --- 0.07376 0.07809 0.07883 0.08401 0.08914 Eigenvalues --- 0.09272 0.10268 0.11415 0.16907 0.18336 Eigenvalues --- 0.23863 0.29503 0.30518 0.32304 0.32405 Eigenvalues --- 0.32429 0.32918 0.33881 0.33941 0.34947 Eigenvalues --- 0.35763 0.38401 0.38870 0.42094 0.43302 Eigenvalues --- 0.47752 0.65646 Eigenvectors required to have negative eigenvalues: D19 D18 D17 D16 D15 1 0.25502 0.25501 0.25406 0.25018 0.25018 D14 D13 D12 D11 D6 1 0.24923 0.23462 0.23461 0.23366 -0.21470 RFO step: Lambda0=6.402615395D-04 Lambda=-1.49639892D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08838674 RMS(Int)= 0.00734116 Iteration 2 RMS(Cart)= 0.00777566 RMS(Int)= 0.00123801 Iteration 3 RMS(Cart)= 0.00005338 RMS(Int)= 0.00123686 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00123686 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79602 0.00265 0.00000 0.01802 0.01726 2.81328 R2 2.53208 -0.00348 0.00000 -0.00358 -0.00305 2.52903 R3 2.07821 -0.00028 0.00000 -0.00176 -0.00176 2.07645 R4 2.87512 -0.00054 0.00000 -0.00062 -0.00191 2.87321 R5 2.12091 0.00008 0.00000 -0.00413 -0.00413 2.11678 R6 2.12956 0.00016 0.00000 0.00006 0.00006 2.12962 R7 2.80842 -0.00113 0.00000 -0.00643 -0.00511 2.80331 R8 2.87023 -0.00108 0.00000 0.00161 0.00234 2.87257 R9 2.11758 -0.00010 0.00000 -0.00038 -0.00038 2.11720 R10 2.12385 -0.00017 0.00000 -0.00058 -0.00058 2.12327 R11 2.07518 -0.00012 0.00000 -0.00124 -0.00124 2.07395 R12 2.12133 -0.00004 0.00000 -0.00009 -0.00009 2.12124 R13 2.12201 -0.00006 0.00000 -0.00078 -0.00078 2.12122 R14 2.86748 -0.00083 0.00000 0.00287 0.00241 2.86989 R15 2.11831 -0.00002 0.00000 -0.00098 -0.00098 2.11733 R16 2.12236 -0.00008 0.00000 0.00067 0.00067 2.12303 A1 2.11440 0.00041 0.00000 -0.01475 -0.01829 2.09611 A2 2.02697 0.00088 0.00000 0.02282 0.02458 2.05155 A3 2.14148 -0.00129 0.00000 -0.00787 -0.00611 2.13537 A4 2.00538 -0.00092 0.00000 -0.03376 -0.03911 1.96627 A5 1.91994 0.00052 0.00000 0.02160 0.02377 1.94372 A6 1.87072 0.00017 0.00000 0.00086 0.00181 1.87253 A7 1.90755 0.00007 0.00000 0.01104 0.01320 1.92075 A8 1.89421 0.00033 0.00000 0.00206 0.00281 1.89702 A9 1.86009 -0.00011 0.00000 -0.00015 -0.00091 1.85918 A10 1.91660 0.00055 0.00000 -0.00385 -0.00483 1.91176 A11 1.93429 -0.00033 0.00000 0.00458 0.00504 1.93932 A12 1.90554 0.00007 0.00000 0.00318 0.00331 1.90884 A13 1.91644 -0.00035 0.00000 -0.00132 -0.00087 1.91557 A14 1.91499 -0.00004 0.00000 -0.00080 -0.00069 1.91430 A15 1.87551 0.00009 0.00000 -0.00172 -0.00186 1.87365 A16 2.09220 -0.00003 0.00000 -0.01577 -0.01745 2.07476 A17 2.14479 -0.00047 0.00000 0.00792 0.00866 2.15345 A18 2.04610 0.00049 0.00000 0.00759 0.00833 2.05443 A19 1.88793 0.00005 0.00000 -0.00260 -0.00113 1.88680 A20 1.90326 -0.00009 0.00000 -0.00027 0.00168 1.90494 A21 2.01378 0.00010 0.00000 -0.00352 -0.00917 2.00461 A22 1.85895 0.00007 0.00000 0.00098 0.00014 1.85909 A23 1.90963 -0.00019 0.00000 0.00358 0.00562 1.91524 A24 1.88434 0.00006 0.00000 0.00217 0.00349 1.88784 A25 1.98277 -0.00014 0.00000 0.00596 0.00297 1.98574 A26 1.91074 0.00007 0.00000 -0.00166 -0.00055 1.91019 A27 1.88764 -0.00003 0.00000 -0.00422 -0.00363 1.88402 A28 1.90846 0.00000 0.00000 0.00930 0.01034 1.91880 A29 1.90110 0.00014 0.00000 -0.00869 -0.00798 1.89313 A30 1.86969 -0.00004 0.00000 -0.00133 -0.00175 1.86794 D1 -0.56124 0.00006 0.00000 -0.16061 -0.15968 -0.72092 D2 -2.72241 0.00024 0.00000 -0.16737 -0.16645 -2.88885 D3 1.54509 0.00001 0.00000 -0.17881 -0.17894 1.36614 D4 2.60741 0.00028 0.00000 -0.16856 -0.16805 2.43935 D5 0.44624 0.00046 0.00000 -0.17532 -0.17482 0.27142 D6 -1.56946 0.00023 0.00000 -0.18676 -0.18732 -1.75677 D7 0.05869 0.00015 0.00000 0.03264 0.03266 0.09135 D8 -3.09828 0.00011 0.00000 0.01177 0.01155 -3.08673 D9 -3.11176 -0.00005 0.00000 0.04159 0.04191 -3.06984 D10 0.01446 -0.00008 0.00000 0.02072 0.02080 0.03526 D11 2.41238 -0.00046 0.00000 0.20568 0.20463 2.61701 D12 -1.85580 -0.00040 0.00000 0.20530 0.20507 -1.65073 D13 0.26768 -0.00032 0.00000 0.20547 0.20454 0.47221 D14 -1.70308 -0.00040 0.00000 0.21823 0.21744 -1.48564 D15 0.31192 -0.00034 0.00000 0.21785 0.21788 0.52981 D16 2.43540 -0.00026 0.00000 0.21802 0.21734 2.65275 D17 0.31900 -0.00031 0.00000 0.22517 0.22520 0.54419 D18 2.33400 -0.00026 0.00000 0.22479 0.22564 2.55964 D19 -1.82571 -0.00017 0.00000 0.22496 0.22510 -1.60060 D20 0.68609 0.00015 0.00000 0.04307 0.04263 0.72871 D21 -2.44098 0.00019 0.00000 0.06276 0.06252 -2.37846 D22 2.80648 -0.00014 0.00000 0.04185 0.04159 2.84807 D23 -0.32059 -0.00010 0.00000 0.06153 0.06148 -0.25911 D24 -1.41416 -0.00018 0.00000 0.04444 0.04440 -1.36976 D25 1.74195 -0.00014 0.00000 0.06413 0.06429 1.80624 D26 -0.92113 -0.00028 0.00000 0.01143 0.01201 -0.90912 D27 -3.06001 -0.00023 0.00000 -0.00355 -0.00312 -3.06314 D28 1.19157 -0.00021 0.00000 0.00128 0.00126 1.19284 D29 -3.05218 0.00000 0.00000 0.00909 0.00945 -3.04273 D30 1.09212 0.00004 0.00000 -0.00589 -0.00569 1.08644 D31 -0.93947 0.00007 0.00000 -0.00106 -0.00130 -0.94077 D32 1.17338 0.00012 0.00000 0.01245 0.01265 1.18602 D33 -0.96551 0.00017 0.00000 -0.00253 -0.00249 -0.96799 D34 -2.99710 0.00019 0.00000 0.00230 0.00190 -2.99520 D35 0.45339 -0.00021 0.00000 -0.14132 -0.14192 0.31147 D36 2.59353 -0.00022 0.00000 -0.13239 -0.13274 2.46079 D37 -1.65175 -0.00018 0.00000 -0.13368 -0.13360 -1.78536 D38 -1.67975 -0.00020 0.00000 -0.13818 -0.13824 -1.81799 D39 0.46040 -0.00020 0.00000 -0.12926 -0.12906 0.33134 D40 2.49830 -0.00017 0.00000 -0.13054 -0.12993 2.36837 D41 2.58702 -0.00022 0.00000 -0.14241 -0.14333 2.44368 D42 -1.55603 -0.00022 0.00000 -0.13349 -0.13415 -1.69018 D43 0.48187 -0.00019 0.00000 -0.13478 -0.13502 0.34686 Item Value Threshold Converged? Maximum Force 0.003481 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.365228 0.001800 NO RMS Displacement 0.092314 0.001200 NO Predicted change in Energy= 5.053152D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.394189 2.532616 0.324354 2 6 0 0.010210 2.196275 -0.037367 3 6 0 -0.814259 4.875142 0.032255 4 6 0 -1.776341 3.812126 0.413063 5 1 0 -2.080109 1.698691 0.527986 6 1 0 -2.782430 4.121739 0.723549 7 6 0 0.558590 3.083319 -1.143788 8 1 0 1.666673 3.182613 -0.994352 9 1 0 0.414483 2.570795 -2.132001 10 6 0 -0.072968 4.461828 -1.228840 11 1 0 0.709873 5.226614 -1.468949 12 1 0 -0.807513 4.464927 -2.078894 13 1 0 -1.337699 5.850845 -0.138772 14 1 0 0.110760 1.118135 -0.324140 15 1 0 -0.080428 5.030667 0.868764 16 1 0 0.638192 2.341975 0.886980 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488725 0.000000 3 C 2.430858 2.803734 0.000000 4 C 1.338303 2.450638 1.483449 0.000000 5 H 1.098810 2.221856 3.455137 2.138245 0.000000 6 H 2.147529 3.476383 2.217928 1.097486 2.530348 7 C 2.504408 1.520439 2.545274 2.899457 3.416834 8 H 3.395638 2.152337 3.173893 3.772460 4.307889 9 H 3.050645 2.165917 3.391729 3.580219 3.749545 10 C 2.807116 2.561105 1.520099 2.453455 3.840571 11 H 3.860135 3.423728 2.167977 3.424034 4.921178 12 H 3.139047 3.159633 2.150644 2.752204 4.008414 13 H 3.350869 3.896540 1.120373 2.157152 4.270377 14 H 2.164757 1.120150 3.885586 3.370788 2.421378 15 H 2.874475 2.977090 1.123584 2.137434 3.900886 16 H 2.117419 1.126946 3.042549 2.866341 2.816354 6 7 8 9 10 6 H 0.000000 7 C 3.965813 0.000000 8 H 4.860829 1.122514 0.000000 9 H 4.558492 1.122504 1.799041 0.000000 10 C 3.356884 1.518680 2.172033 2.151584 0.000000 11 H 4.268956 2.173093 2.306220 2.753229 1.120442 12 H 3.445542 2.156270 2.990344 2.254735 1.123458 13 H 2.412604 3.502166 4.108251 4.219222 2.171903 14 H 4.299981 2.175849 2.670602 2.338980 3.468793 15 H 2.854479 2.872433 3.152597 3.911585 2.173379 16 H 3.859394 2.163318 2.303010 3.035894 3.078347 11 12 13 14 15 11 H 0.000000 12 H 1.804068 0.000000 13 H 2.520235 2.442527 0.000000 14 H 4.306869 3.888882 4.952872 0.000000 15 H 2.475454 3.088268 1.807913 4.094811 0.000000 16 H 3.725142 3.923442 4.155536 1.800772 2.783130 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.192789 1.417840 -0.204250 2 6 0 -1.303818 0.554113 0.281437 3 6 0 1.336066 -0.387454 0.354845 4 6 0 1.073621 0.993606 -0.118882 5 1 0 -0.456211 2.404624 -0.609527 6 1 0 1.936334 1.604620 -0.413612 7 6 0 -1.115169 -0.907786 -0.091387 8 1 0 -1.602513 -1.535638 0.701289 9 1 0 -1.664617 -1.117744 -1.047441 10 6 0 0.329751 -1.339401 -0.271116 11 1 0 0.476693 -2.367258 0.149964 12 1 0 0.548777 -1.400245 -1.371336 13 1 0 2.376529 -0.712190 0.095580 14 1 0 -2.296211 0.919629 -0.087737 15 1 0 1.243544 -0.421371 1.474100 16 1 0 -1.328297 0.640066 1.404834 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7402583 4.6296869 2.6455685 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4032624571 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=883512. SCF Done: E(RAM1) = -0.105268186915E-01 A.U. after 12 cycles Convg = 0.2159D-08 -V/T = 0.9995 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 0.001534757 -0.003456780 0.000350085 2 6 -0.003667752 0.002977421 0.001638208 3 6 0.002046354 0.001069132 -0.000206440 4 6 -0.000789424 -0.000275082 -0.001229681 5 1 0.001236112 -0.000245022 0.001184010 6 1 -0.000088325 -0.000524067 0.000052463 7 6 0.001193041 0.000096510 -0.000234433 8 1 -0.000162016 0.000657515 -0.000034688 9 1 -0.000032425 -0.000565303 0.000233447 10 6 -0.000522224 -0.000116713 -0.000378444 11 1 0.000465924 -0.000391342 0.000567169 12 1 0.000263567 0.000734858 -0.000238684 13 1 -0.000309031 -0.000200546 -0.000296336 14 1 -0.001405856 0.000356087 -0.001267705 15 1 0.000187734 0.000202692 0.000036611 16 1 0.000049566 -0.000319361 -0.000175581 ------------------------------------------------------------------- Cartesian Forces: Max 0.003667752 RMS 0.001104395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003913248 RMS 0.000736123 Search for a saddle point. Step number 30 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00005 0.00436 0.01124 0.01599 0.02436 Eigenvalues --- 0.03338 0.03763 0.03768 0.03985 0.04214 Eigenvalues --- 0.04345 0.05286 0.06234 0.06842 0.07132 Eigenvalues --- 0.07379 0.07813 0.07899 0.08405 0.08892 Eigenvalues --- 0.09264 0.10281 0.11377 0.17113 0.18679 Eigenvalues --- 0.24298 0.29644 0.30538 0.32310 0.32408 Eigenvalues --- 0.32444 0.32925 0.33911 0.33960 0.35032 Eigenvalues --- 0.35842 0.38439 0.39034 0.42201 0.43333 Eigenvalues --- 0.47778 0.65604 Eigenvectors required to have negative eigenvalues: D18 D17 D15 D14 D12 1 0.25755 0.25239 0.25231 0.24715 0.24653 D19 D11 D16 D13 D6 1 0.24542 0.24136 0.24018 0.23440 -0.18134 RFO step: Lambda0=7.021104154D-04 Lambda=-4.20304978D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09953079 RMS(Int)= 0.01287104 Iteration 2 RMS(Cart)= 0.01301447 RMS(Int)= 0.00160682 Iteration 3 RMS(Cart)= 0.00013821 RMS(Int)= 0.00160141 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00160141 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81328 -0.00391 0.00000 -0.01912 -0.01865 2.79463 R2 2.52903 0.00064 0.00000 0.00774 0.00831 2.53733 R3 2.07645 -0.00037 0.00000 -0.00529 -0.00529 2.07116 R4 2.87321 0.00042 0.00000 0.00481 0.00332 2.87653 R5 2.11678 -0.00014 0.00000 -0.00079 -0.00079 2.11599 R6 2.12962 -0.00016 0.00000 -0.00099 -0.00099 2.12863 R7 2.80331 0.00243 0.00000 0.02138 0.02152 2.82483 R8 2.87257 -0.00033 0.00000 0.00263 0.00373 2.87631 R9 2.11720 0.00001 0.00000 -0.00391 -0.00391 2.11328 R10 2.12327 0.00018 0.00000 0.00124 0.00124 2.12451 R11 2.07395 -0.00005 0.00000 -0.00143 -0.00143 2.07252 R12 2.12124 -0.00011 0.00000 -0.00373 -0.00373 2.11751 R13 2.12122 0.00006 0.00000 0.00040 0.00040 2.12162 R14 2.86989 -0.00068 0.00000 0.00648 0.00577 2.87566 R15 2.11733 -0.00006 0.00000 -0.00176 -0.00176 2.11556 R16 2.12303 0.00001 0.00000 0.00011 0.00011 2.12314 A1 2.09611 -0.00146 0.00000 -0.03841 -0.04120 2.05491 A2 2.05155 -0.00015 0.00000 0.01112 0.01244 2.06399 A3 2.13537 0.00162 0.00000 0.02761 0.02892 2.16429 A4 1.96627 0.00257 0.00000 -0.01493 -0.02113 1.94515 A5 1.94372 -0.00151 0.00000 0.00611 0.00753 1.95125 A6 1.87253 -0.00037 0.00000 0.01118 0.01334 1.88587 A7 1.92075 -0.00073 0.00000 -0.00160 0.00125 1.92200 A8 1.89702 -0.00084 0.00000 -0.00595 -0.00529 1.89173 A9 1.85918 0.00080 0.00000 0.00642 0.00556 1.86474 A10 1.91176 0.00060 0.00000 -0.01110 -0.01198 1.89978 A11 1.93932 0.00008 0.00000 0.01498 0.01628 1.95560 A12 1.90884 -0.00042 0.00000 -0.00977 -0.01073 1.89812 A13 1.91557 -0.00039 0.00000 0.01358 0.01387 1.92944 A14 1.91430 -0.00007 0.00000 -0.00634 -0.00636 1.90794 A15 1.87365 0.00019 0.00000 -0.00141 -0.00144 1.87220 A16 2.07476 -0.00006 0.00000 -0.01015 -0.01330 2.06145 A17 2.15345 -0.00052 0.00000 0.00937 0.01095 2.16440 A18 2.05443 0.00060 0.00000 0.00086 0.00243 2.05686 A19 1.88680 0.00056 0.00000 0.00369 0.00704 1.89384 A20 1.90494 -0.00035 0.00000 -0.00396 -0.00303 1.90191 A21 2.00461 -0.00044 0.00000 -0.01807 -0.02535 1.97925 A22 1.85909 0.00002 0.00000 0.00604 0.00495 1.86404 A23 1.91524 -0.00035 0.00000 0.01844 0.02017 1.93541 A24 1.88784 0.00057 0.00000 -0.00449 -0.00213 1.88571 A25 1.98574 -0.00088 0.00000 -0.00349 -0.00777 1.97797 A26 1.91019 0.00020 0.00000 0.00247 0.00282 1.91301 A27 1.88402 0.00034 0.00000 -0.00500 -0.00284 1.88118 A28 1.91880 0.00015 0.00000 0.00918 0.01153 1.93032 A29 1.89313 0.00037 0.00000 -0.00548 -0.00536 1.88777 A30 1.86794 -0.00013 0.00000 0.00229 0.00167 1.86962 D1 -0.72092 0.00043 0.00000 -0.11253 -0.11058 -0.83149 D2 -2.88885 0.00061 0.00000 -0.10382 -0.10206 -2.99091 D3 1.36614 0.00068 0.00000 -0.12142 -0.12103 1.24512 D4 2.43935 0.00044 0.00000 -0.13172 -0.13054 2.30882 D5 0.27142 0.00062 0.00000 -0.12301 -0.12202 0.14940 D6 -1.75677 0.00069 0.00000 -0.14062 -0.14099 -1.89776 D7 0.09135 -0.00068 0.00000 -0.04971 -0.04977 0.04158 D8 -3.08673 -0.00016 0.00000 -0.04684 -0.04717 -3.13391 D9 -3.06984 -0.00071 0.00000 -0.02980 -0.02880 -3.09865 D10 0.03526 -0.00019 0.00000 -0.02692 -0.02621 0.00905 D11 2.61701 0.00012 0.00000 0.24042 0.24027 2.85727 D12 -1.65073 0.00027 0.00000 0.24747 0.24834 -1.40239 D13 0.47221 0.00044 0.00000 0.22610 0.22634 0.69856 D14 -1.48564 -0.00052 0.00000 0.23620 0.23564 -1.25000 D15 0.52981 -0.00037 0.00000 0.24325 0.24371 0.77352 D16 2.65275 -0.00020 0.00000 0.22188 0.22172 2.87446 D17 0.54419 -0.00045 0.00000 0.23961 0.23997 0.78416 D18 2.55964 -0.00030 0.00000 0.24666 0.24804 2.80768 D19 -1.60060 -0.00013 0.00000 0.22529 0.22604 -1.37456 D20 0.72871 0.00036 0.00000 0.09400 0.09345 0.82217 D21 -2.37846 -0.00011 0.00000 0.09109 0.09082 -2.28765 D22 2.84807 0.00033 0.00000 0.11338 0.11345 2.96152 D23 -0.25911 -0.00014 0.00000 0.11047 0.11081 -0.14830 D24 -1.36976 0.00034 0.00000 0.11460 0.11471 -1.25505 D25 1.80624 -0.00013 0.00000 0.11169 0.11207 1.91832 D26 -0.90912 0.00039 0.00000 0.02918 0.03121 -0.87791 D27 -3.06314 0.00067 0.00000 0.01781 0.01959 -3.04355 D28 1.19284 0.00053 0.00000 0.01653 0.01766 1.21050 D29 -3.04273 0.00016 0.00000 0.00897 0.00978 -3.03295 D30 1.08644 0.00043 0.00000 -0.00240 -0.00184 1.08459 D31 -0.94077 0.00030 0.00000 -0.00368 -0.00377 -0.94454 D32 1.18602 0.00020 0.00000 0.00641 0.00713 1.19315 D33 -0.96799 0.00047 0.00000 -0.00497 -0.00450 -0.97249 D34 -2.99520 0.00034 0.00000 -0.00624 -0.00642 -3.00162 D35 0.31147 0.00024 0.00000 -0.17491 -0.17325 0.13822 D36 2.46079 -0.00001 0.00000 -0.16719 -0.16639 2.29440 D37 -1.78536 0.00013 0.00000 -0.16247 -0.16106 -1.94642 D38 -1.81799 0.00009 0.00000 -0.18108 -0.17961 -1.99760 D39 0.33134 -0.00017 0.00000 -0.17335 -0.17276 0.15858 D40 2.36837 -0.00003 0.00000 -0.16864 -0.16743 2.20094 D41 2.44368 -0.00007 0.00000 -0.19569 -0.19536 2.24832 D42 -1.69018 -0.00033 0.00000 -0.18796 -0.18850 -1.87868 D43 0.34686 -0.00019 0.00000 -0.18325 -0.18317 0.16368 Item Value Threshold Converged? Maximum Force 0.003913 0.000450 NO RMS Force 0.000736 0.000300 NO Maximum Displacement 0.427868 0.001800 NO RMS Displacement 0.107841 0.001200 NO Predicted change in Energy= 4.801024D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.392198 2.506022 0.309374 2 6 0 0.034172 2.250180 0.014373 3 6 0 -0.802447 4.854734 0.055128 4 6 0 -1.801122 3.784066 0.356540 5 1 0 -2.050380 1.645364 0.474623 6 1 0 -2.831575 4.090863 0.573018 7 6 0 0.509319 3.061848 -1.182504 8 1 0 1.629818 3.071205 -1.183738 9 1 0 0.188064 2.543984 -2.125426 10 6 0 -0.045195 4.478677 -1.210520 11 1 0 0.774756 5.219047 -1.391713 12 1 0 -0.759423 4.558185 -2.074146 13 1 0 -1.283769 5.857702 -0.058808 14 1 0 0.235170 1.161599 -0.154132 15 1 0 -0.079782 4.926900 0.913303 16 1 0 0.637437 2.557932 0.914477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.478856 0.000000 3 C 2.434932 2.735926 0.000000 4 C 1.342698 2.416234 1.494835 0.000000 5 H 1.096012 2.218782 3.468914 2.156413 0.000000 6 H 2.157089 3.451478 2.229141 1.096732 2.569126 7 C 2.480002 1.522197 2.543010 2.868517 3.362224 8 H 3.417806 2.157692 3.260624 3.827789 4.281010 9 H 2.902916 2.165350 3.327985 3.413915 3.546605 10 C 2.831230 2.544182 1.522075 2.453863 3.858515 11 H 3.866510 3.367449 2.171092 3.427931 4.922989 12 H 3.208263 3.212257 2.150256 2.755473 4.080113 13 H 3.373585 3.841424 1.118302 2.177185 4.314630 14 H 2.161166 1.119734 3.841833 3.359256 2.419319 15 H 2.819187 2.825932 1.124240 2.139876 3.852814 16 H 2.118552 1.126422 2.843773 2.785905 2.872388 6 7 8 9 10 6 H 0.000000 7 C 3.911815 0.000000 8 H 4.902032 1.120539 0.000000 9 H 4.335049 1.122715 1.800942 0.000000 10 C 3.330964 1.521734 2.188004 2.152789 0.000000 11 H 4.258943 2.183514 2.321122 2.835225 1.119508 12 H 3.394066 2.154937 2.951678 2.226514 1.123518 13 H 2.432412 3.506374 4.185573 4.173479 2.182250 14 H 4.302820 2.177993 2.579094 2.408154 3.492502 15 H 2.896052 2.866681 3.280840 3.870904 2.170881 16 H 3.807954 2.160480 2.377136 3.072969 2.944632 11 12 13 14 15 11 H 0.000000 12 H 1.804483 0.000000 13 H 2.534175 2.454644 0.000000 14 H 4.276172 4.026471 4.936562 0.000000 15 H 2.475618 3.085890 1.805817 3.926335 0.000000 16 H 3.524046 3.857991 3.940406 1.803744 2.475159 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.478888 1.357462 -0.206884 2 6 0 -1.339404 0.290522 0.348243 3 6 0 1.365379 -0.119830 0.380636 4 6 0 0.850321 1.171504 -0.168638 5 1 0 -0.961382 2.248595 -0.624405 6 1 0 1.582281 1.896840 -0.544060 7 6 0 -0.924872 -1.081728 -0.163787 8 1 0 -1.388669 -1.861706 0.493583 9 1 0 -1.348663 -1.230692 -1.192719 10 6 0 0.583456 -1.266641 -0.243970 11 1 0 0.887778 -2.232596 0.233123 12 1 0 0.871594 -1.328027 -1.328175 13 1 0 2.461323 -0.246458 0.197684 14 1 0 -2.422053 0.472892 0.128206 15 1 0 1.209904 -0.126658 1.494053 16 1 0 -1.228063 0.300083 1.469108 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7194416 4.6849712 2.6964222 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6890374109 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=883512. SCF Done: E(RAM1) = -0.945040808836E-02 A.U. after 12 cycles Convg = 0.2746D-08 -V/T = 0.9996 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 -0.004846788 0.005872644 0.001163431 2 6 0.006767538 -0.002093061 -0.001214627 3 6 -0.001760861 -0.006445418 0.000865695 4 6 0.001182827 0.002373692 -0.000922360 5 1 -0.000583696 0.000299856 0.001224283 6 1 0.000460083 -0.000678145 0.000645985 7 6 -0.001125347 0.000476562 -0.000259353 8 1 -0.000112468 0.001644680 0.000264805 9 1 0.000705536 -0.000976625 0.000436595 10 6 -0.000470241 0.000010460 -0.000532718 11 1 0.000715171 -0.000730655 0.000879139 12 1 0.000706062 0.001322762 -0.000414103 13 1 -0.001260279 -0.000903068 -0.001157354 14 1 -0.000967787 -0.000069707 -0.001402443 15 1 -0.000016018 0.000634113 0.000065538 16 1 0.000606268 -0.000738093 0.000357487 ------------------------------------------------------------------- Cartesian Forces: Max 0.006767538 RMS 0.001969120 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006198273 RMS 0.001125433 Search for a saddle point. Step number 31 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 30 31 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00015 0.00525 0.01100 0.01602 0.02435 Eigenvalues --- 0.03338 0.03762 0.03764 0.03987 0.04214 Eigenvalues --- 0.04355 0.05307 0.06251 0.06848 0.07136 Eigenvalues --- 0.07386 0.07820 0.07904 0.08415 0.08875 Eigenvalues --- 0.09261 0.10294 0.11339 0.17299 0.18816 Eigenvalues --- 0.24602 0.29780 0.30555 0.32313 0.32409 Eigenvalues --- 0.32454 0.32928 0.33914 0.33984 0.35136 Eigenvalues --- 0.35918 0.38464 0.39169 0.42298 0.43371 Eigenvalues --- 0.47758 0.65467 Eigenvectors required to have negative eigenvalues: D18 D17 D15 D14 D43 1 0.23222 0.22832 0.22221 0.21831 -0.21741 D19 D41 D42 D40 D12 1 0.21725 -0.21566 -0.21282 -0.20976 0.20975 RFO step: Lambda0=7.821292410D-04 Lambda=-1.48265886D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09736615 RMS(Int)= 0.01857864 Iteration 2 RMS(Cart)= 0.01725772 RMS(Int)= 0.00177177 Iteration 3 RMS(Cart)= 0.00025851 RMS(Int)= 0.00175352 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00175352 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79463 0.00620 0.00000 0.03724 0.03773 2.83237 R2 2.53733 -0.00304 0.00000 -0.00324 -0.00147 2.53586 R3 2.07116 0.00030 0.00000 0.00091 0.00091 2.07207 R4 2.87653 -0.00034 0.00000 -0.00449 -0.00490 2.87163 R5 2.11599 0.00011 0.00000 -0.00662 -0.00662 2.10937 R6 2.12863 0.00041 0.00000 -0.00038 -0.00038 2.12825 R7 2.82483 -0.00462 0.00000 -0.02463 -0.02349 2.80134 R8 2.87631 -0.00008 0.00000 0.00174 0.00077 2.87708 R9 2.11328 -0.00015 0.00000 0.00427 0.00427 2.11755 R10 2.12451 0.00008 0.00000 0.00122 0.00122 2.12572 R11 2.07252 -0.00049 0.00000 -0.00148 -0.00148 2.07104 R12 2.11751 -0.00010 0.00000 -0.00154 -0.00154 2.11597 R13 2.12162 -0.00012 0.00000 0.00057 0.00057 2.12220 R14 2.87566 -0.00097 0.00000 0.00355 0.00177 2.87743 R15 2.11556 -0.00010 0.00000 0.00168 0.00168 2.11724 R16 2.12314 -0.00004 0.00000 -0.00039 -0.00039 2.12275 A1 2.05491 0.00052 0.00000 0.00992 0.00766 2.06256 A2 2.06399 0.00059 0.00000 0.01664 0.01715 2.08113 A3 2.16429 -0.00110 0.00000 -0.02662 -0.02609 2.13821 A4 1.94515 -0.00049 0.00000 -0.05451 -0.05755 1.88759 A5 1.95125 0.00084 0.00000 0.02921 0.03132 1.98257 A6 1.88587 -0.00054 0.00000 -0.00154 -0.00204 1.88383 A7 1.92200 -0.00011 0.00000 0.02685 0.02855 1.95055 A8 1.89173 0.00011 0.00000 0.00364 0.00328 1.89501 A9 1.86474 0.00018 0.00000 -0.00269 -0.00325 1.86149 A10 1.89978 0.00280 0.00000 0.04011 0.03519 1.93497 A11 1.95560 -0.00158 0.00000 -0.01396 -0.01232 1.94328 A12 1.89812 -0.00043 0.00000 0.00339 0.00456 1.90268 A13 1.92944 -0.00095 0.00000 -0.01746 -0.01537 1.91407 A14 1.90794 -0.00064 0.00000 -0.00254 -0.00225 1.90569 A15 1.87220 0.00075 0.00000 -0.01008 -0.01084 1.86136 A16 2.06145 -0.00096 0.00000 0.01032 0.00889 2.07034 A17 2.16440 -0.00015 0.00000 -0.00640 -0.00579 2.15860 A18 2.05686 0.00111 0.00000 -0.00446 -0.00381 2.05305 A19 1.89384 -0.00001 0.00000 0.00789 0.00984 1.90368 A20 1.90191 0.00039 0.00000 -0.01226 -0.00964 1.89226 A21 1.97925 -0.00044 0.00000 0.00355 -0.00416 1.97509 A22 1.86404 0.00003 0.00000 0.00281 0.00173 1.86577 A23 1.93541 -0.00013 0.00000 0.00551 0.00854 1.94395 A24 1.88571 0.00019 0.00000 -0.00799 -0.00663 1.87908 A25 1.97797 -0.00037 0.00000 0.03279 0.02437 2.00234 A26 1.91301 0.00079 0.00000 -0.01951 -0.01643 1.89658 A27 1.88118 -0.00046 0.00000 0.00153 0.00341 1.88459 A28 1.93032 -0.00063 0.00000 -0.00205 0.00060 1.93092 A29 1.88777 0.00082 0.00000 -0.00853 -0.00631 1.88145 A30 1.86962 -0.00014 0.00000 -0.00598 -0.00729 1.86233 D1 -0.83149 0.00071 0.00000 -0.05402 -0.05275 -0.88424 D2 -2.99091 0.00059 0.00000 -0.07019 -0.06924 -3.06015 D3 1.24512 0.00022 0.00000 -0.08270 -0.08228 1.16284 D4 2.30882 0.00081 0.00000 -0.10483 -0.10456 2.20426 D5 0.14940 0.00069 0.00000 -0.12100 -0.12105 0.02834 D6 -1.89776 0.00033 0.00000 -0.13350 -0.13409 -2.03185 D7 0.04158 0.00000 0.00000 0.01793 0.01848 0.06006 D8 -3.13391 0.00009 0.00000 -0.00116 -0.00133 -3.13523 D9 -3.09865 -0.00012 0.00000 0.07187 0.07206 -3.02659 D10 0.00905 -0.00002 0.00000 0.05278 0.05225 0.06130 D11 2.85727 -0.00180 0.00000 0.17924 0.17767 3.03495 D12 -1.40239 -0.00155 0.00000 0.18027 0.17982 -1.22257 D13 0.69856 -0.00132 0.00000 0.16382 0.16215 0.86070 D14 -1.25000 -0.00114 0.00000 0.19751 0.19664 -1.05336 D15 0.77352 -0.00089 0.00000 0.19854 0.19878 0.97230 D16 2.87446 -0.00066 0.00000 0.18209 0.18111 3.05557 D17 0.78416 -0.00092 0.00000 0.21127 0.21092 0.99508 D18 2.80768 -0.00067 0.00000 0.21230 0.21307 3.02075 D19 -1.37456 -0.00044 0.00000 0.19585 0.19539 -1.17916 D20 0.82217 -0.00004 0.00000 -0.07143 -0.07272 0.74945 D21 -2.28765 -0.00010 0.00000 -0.05347 -0.05406 -2.34171 D22 2.96152 -0.00033 0.00000 -0.07478 -0.07600 2.88552 D23 -0.14830 -0.00039 0.00000 -0.05683 -0.05734 -0.20564 D24 -1.25505 -0.00064 0.00000 -0.09351 -0.09383 -1.34888 D25 1.91832 -0.00070 0.00000 -0.07555 -0.07517 1.84315 D26 -0.87791 -0.00057 0.00000 0.18324 0.18350 -0.69441 D27 -3.04355 -0.00008 0.00000 0.17711 0.17783 -2.86573 D28 1.21050 -0.00008 0.00000 0.19376 0.19324 1.40374 D29 -3.03295 0.00014 0.00000 0.18513 0.18556 -2.84739 D30 1.08459 0.00063 0.00000 0.17900 0.17989 1.26448 D31 -0.94454 0.00063 0.00000 0.19566 0.19531 -0.74924 D32 1.19315 0.00018 0.00000 0.20938 0.20897 1.40212 D33 -0.97249 0.00067 0.00000 0.20325 0.20330 -0.76919 D34 -3.00162 0.00067 0.00000 0.21990 0.21871 -2.78291 D35 0.13822 -0.00115 0.00000 -0.23962 -0.24044 -0.10222 D36 2.29440 -0.00086 0.00000 -0.24268 -0.24357 2.05084 D37 -1.94642 -0.00090 0.00000 -0.25607 -0.25568 -2.20210 D38 -1.99760 -0.00072 0.00000 -0.25669 -0.25681 -2.25441 D39 0.15858 -0.00044 0.00000 -0.25975 -0.25994 -0.10136 D40 2.20094 -0.00047 0.00000 -0.27314 -0.27206 1.92889 D41 2.24832 -0.00080 0.00000 -0.25843 -0.25970 1.98862 D42 -1.87868 -0.00052 0.00000 -0.26149 -0.26283 -2.14151 D43 0.16368 -0.00055 0.00000 -0.27487 -0.27495 -0.11126 Item Value Threshold Converged? Maximum Force 0.006198 0.000450 NO RMS Force 0.001125 0.000300 NO Maximum Displacement 0.437549 0.001800 NO RMS Displacement 0.108402 0.001200 NO Predicted change in Energy= 4.357667D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367620 2.494003 0.320322 2 6 0 0.082417 2.247684 0.031889 3 6 0 -0.840568 4.849759 0.043318 4 6 0 -1.798748 3.764134 0.360866 5 1 0 -2.042900 1.638369 0.439427 6 1 0 -2.836794 4.047225 0.569239 7 6 0 0.456654 3.030818 -1.215442 8 1 0 1.560858 2.948134 -1.381814 9 1 0 -0.043476 2.550958 -2.099056 10 6 0 0.010199 4.485714 -1.165658 11 1 0 0.895304 5.171741 -1.200954 12 1 0 -0.594558 4.691131 -2.089726 13 1 0 -1.370396 5.818759 -0.146363 14 1 0 0.341140 1.166218 -0.065389 15 1 0 -0.169661 5.017580 0.930496 16 1 0 0.680995 2.646082 0.898694 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.498824 0.000000 3 C 2.429835 2.760947 0.000000 4 C 1.341919 2.438571 1.482406 0.000000 5 H 1.096495 2.248182 3.451888 2.141182 0.000000 6 H 2.152424 3.471150 2.214852 1.095946 2.539627 7 C 2.444323 1.519601 2.564334 2.847690 3.305341 8 H 3.417526 2.162169 3.378465 3.871659 4.244936 9 H 2.758620 2.156096 3.241852 3.256377 3.357738 10 C 2.841378 2.539314 1.522484 2.474519 3.859908 11 H 3.821699 3.275790 2.159893 3.417391 4.879407 12 H 3.351615 3.306052 2.153035 2.883539 4.220623 13 H 3.357351 3.859407 1.120561 2.159225 4.274468 14 H 2.198101 1.116230 3.869978 3.392637 2.482220 15 H 2.859345 2.922903 1.124884 2.132963 3.894771 16 H 2.134119 1.126219 2.811230 2.772801 2.940411 6 7 8 9 10 6 H 0.000000 7 C 3.881362 0.000000 8 H 4.934972 1.119724 0.000000 9 H 4.142612 1.123017 1.801686 0.000000 10 C 3.362664 1.522670 2.194406 2.148812 0.000000 11 H 4.280967 2.185446 2.328111 2.925132 1.120397 12 H 3.537277 2.150827 2.860943 2.210004 1.123311 13 H 2.408473 3.500523 4.284749 4.031408 2.173020 14 H 4.336153 2.193787 2.529014 2.490228 3.512715 15 H 2.861065 2.990744 3.553038 3.908751 2.170045 16 H 3.800866 2.160538 2.462948 3.085517 2.845305 11 12 13 14 15 11 H 0.000000 12 H 1.800164 0.000000 13 H 2.581510 2.377000 0.000000 14 H 4.200098 4.171149 4.958029 0.000000 15 H 2.387676 3.067384 1.800910 4.010698 0.000000 16 H 3.291414 3.839259 3.919978 1.798599 2.519649 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.449679 1.364338 -0.190299 2 6 0 -1.343311 0.308611 0.387052 3 6 0 1.380089 -0.142989 0.342628 4 6 0 0.875203 1.151880 -0.173056 5 1 0 -0.898303 2.251343 -0.653181 6 1 0 1.610101 1.864284 -0.564852 7 6 0 -0.958511 -1.026123 -0.229067 8 1 0 -1.539477 -1.841577 0.272227 9 1 0 -1.267962 -1.020995 -1.308595 10 6 0 0.538553 -1.299625 -0.178878 11 1 0 0.753450 -2.207625 0.441319 12 1 0 0.880055 -1.533665 -1.223114 13 1 0 2.453755 -0.302141 0.064112 14 1 0 -2.430875 0.525099 0.259353 15 1 0 1.336978 -0.131757 1.466629 16 1 0 -1.151783 0.260475 1.495821 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7246019 4.6598889 2.6896425 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.6097771755 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=883512. SCF Done: E(RAM1) = -0.865118246696E-02 A.U. after 11 cycles Convg = 0.6679D-08 -V/T = 0.9996 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 0.004333901 -0.001871262 -0.000506953 2 6 -0.009294204 0.007860265 0.003837019 3 6 0.003407396 0.001257505 0.001248820 4 6 0.000535148 -0.003813045 -0.003287581 5 1 0.002422800 -0.001137135 0.003069463 6 1 -0.000798715 -0.000674107 0.001033002 7 6 -0.000344187 -0.000224314 -0.001205979 8 1 0.000109649 0.002513740 0.000501035 9 1 0.001164919 -0.001616350 -0.000241929 10 6 0.000662648 0.000220767 -0.001616186 11 1 0.000994629 -0.001220037 0.000644857 12 1 0.000394199 0.001025453 -0.000295391 13 1 -0.000748703 -0.000566511 -0.000875642 14 1 -0.003493827 -0.000369359 -0.002727657 15 1 0.000279560 -0.000273762 0.000234914 16 1 0.000374789 -0.001111847 0.000188208 ------------------------------------------------------------------- Cartesian Forces: Max 0.009294204 RMS 0.002445796 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.009593688 RMS 0.001719123 Search for a saddle point. Step number 32 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00035 0.00502 0.01094 0.01604 0.02427 Eigenvalues --- 0.03314 0.03759 0.03764 0.03989 0.04210 Eigenvalues --- 0.04361 0.05310 0.06246 0.06841 0.07131 Eigenvalues --- 0.07383 0.07817 0.07899 0.08399 0.08796 Eigenvalues --- 0.09254 0.10278 0.11236 0.17305 0.18759 Eigenvalues --- 0.24675 0.29813 0.30547 0.32313 0.32408 Eigenvalues --- 0.32455 0.32926 0.33917 0.33978 0.35173 Eigenvalues --- 0.35964 0.38478 0.39179 0.42332 0.43384 Eigenvalues --- 0.47682 0.65278 Eigenvectors required to have negative eigenvalues: D43 D42 D41 D40 D39 1 -0.24347 -0.24304 -0.23818 -0.23350 -0.23307 D38 D37 D36 D35 D18 1 -0.22821 -0.22203 -0.22160 -0.21674 0.20773 RFO step: Lambda0=1.036250964D-03 Lambda=-1.81820672D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.10606752 RMS(Int)= 0.03365848 Iteration 2 RMS(Cart)= 0.03299702 RMS(Int)= 0.00243600 Iteration 3 RMS(Cart)= 0.00083106 RMS(Int)= 0.00230920 Iteration 4 RMS(Cart)= 0.00000045 RMS(Int)= 0.00230920 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83237 -0.00959 0.00000 -0.03619 -0.03523 2.79714 R2 2.53586 -0.00278 0.00000 0.00039 0.00228 2.53814 R3 2.07207 -0.00027 0.00000 -0.00189 -0.00189 2.07019 R4 2.87163 0.00085 0.00000 0.00670 0.00568 2.87731 R5 2.10937 -0.00021 0.00000 0.00207 0.00207 2.11144 R6 2.12825 -0.00005 0.00000 -0.00165 -0.00165 2.12659 R7 2.80134 0.00351 0.00000 0.02578 0.02659 2.82794 R8 2.87708 0.00038 0.00000 0.00216 0.00155 2.87863 R9 2.11755 0.00001 0.00000 -0.00256 -0.00256 2.11499 R10 2.12572 0.00031 0.00000 0.00213 0.00213 2.12785 R11 2.07104 0.00078 0.00000 0.00520 0.00520 2.07623 R12 2.11597 -0.00015 0.00000 -0.00457 -0.00457 2.11140 R13 2.12220 0.00036 0.00000 0.00185 0.00185 2.12404 R14 2.87743 -0.00260 0.00000 0.00489 0.00311 2.88054 R15 2.11724 0.00002 0.00000 0.00135 0.00135 2.11859 R16 2.12275 0.00022 0.00000 -0.00139 -0.00139 2.12136 A1 2.06256 -0.00220 0.00000 -0.02059 -0.02327 2.03929 A2 2.08113 -0.00110 0.00000 -0.01244 -0.01138 2.06975 A3 2.13821 0.00332 0.00000 0.03114 0.03193 2.17013 A4 1.88759 0.00565 0.00000 -0.01499 -0.02075 1.86685 A5 1.98257 -0.00361 0.00000 -0.01054 -0.00864 1.97392 A6 1.88383 -0.00077 0.00000 0.02272 0.02410 1.90793 A7 1.95055 -0.00179 0.00000 0.00035 0.00312 1.95367 A8 1.89501 -0.00119 0.00000 -0.00172 -0.00145 1.89355 A9 1.86149 0.00164 0.00000 0.00586 0.00512 1.86661 A10 1.93497 0.00215 0.00000 0.01920 0.01353 1.94850 A11 1.94328 -0.00008 0.00000 0.00401 0.00571 1.94899 A12 1.90268 -0.00153 0.00000 -0.02193 -0.02048 1.88220 A13 1.91407 -0.00112 0.00000 0.00849 0.01088 1.92495 A14 1.90569 -0.00028 0.00000 -0.00912 -0.00850 1.89719 A15 1.86136 0.00079 0.00000 -0.00210 -0.00280 1.85857 A16 2.07034 -0.00074 0.00000 0.01785 0.01510 2.08545 A17 2.15860 -0.00061 0.00000 0.00471 0.00568 2.16428 A18 2.05305 0.00142 0.00000 -0.02062 -0.01964 2.03341 A19 1.90368 0.00192 0.00000 0.02557 0.02968 1.93336 A20 1.89226 -0.00060 0.00000 -0.01314 -0.01116 1.88110 A21 1.97509 -0.00149 0.00000 -0.02482 -0.03531 1.93978 A22 1.86577 -0.00020 0.00000 0.00559 0.00407 1.86983 A23 1.94395 -0.00153 0.00000 0.00577 0.00941 1.95336 A24 1.87908 0.00196 0.00000 0.00159 0.00375 1.88283 A25 2.00234 -0.00267 0.00000 0.00016 -0.01020 1.99214 A26 1.89658 0.00075 0.00000 -0.00997 -0.00733 1.88925 A27 1.88459 0.00129 0.00000 0.01299 0.01662 1.90120 A28 1.93092 0.00039 0.00000 -0.00191 0.00141 1.93233 A29 1.88145 0.00072 0.00000 -0.00313 -0.00041 1.88104 A30 1.86233 -0.00032 0.00000 0.00264 0.00115 1.86348 D1 -0.88424 0.00016 0.00000 0.00409 0.00679 -0.87745 D2 -3.06015 0.00072 0.00000 0.02238 0.02391 -3.03624 D3 1.16284 0.00136 0.00000 0.00624 0.00659 1.16943 D4 2.20426 0.00078 0.00000 -0.03393 -0.03198 2.17228 D5 0.02834 0.00135 0.00000 -0.01564 -0.01485 0.01349 D6 -2.03185 0.00198 0.00000 -0.03178 -0.03218 -2.06403 D7 0.06006 -0.00129 0.00000 -0.09461 -0.09498 -0.03492 D8 -3.13523 0.00029 0.00000 -0.05139 -0.05265 3.09530 D9 -3.02659 -0.00178 0.00000 -0.05380 -0.05222 -3.07880 D10 0.06130 -0.00020 0.00000 -0.01058 -0.00988 0.05142 D11 3.03495 0.00002 0.00000 0.21416 0.21276 -3.03547 D12 -1.22257 0.00049 0.00000 0.22741 0.22749 -0.99508 D13 0.86070 0.00161 0.00000 0.20502 0.20391 1.06461 D14 -1.05336 -0.00172 0.00000 0.19001 0.18911 -0.86425 D15 0.97230 -0.00125 0.00000 0.20325 0.20384 1.17614 D16 3.05557 -0.00013 0.00000 0.18087 0.18026 -3.04735 D17 0.99508 -0.00150 0.00000 0.19632 0.19632 1.19140 D18 3.02075 -0.00103 0.00000 0.20957 0.21104 -3.05140 D19 -1.17916 0.00010 0.00000 0.18718 0.18746 -0.99170 D20 0.74945 0.00098 0.00000 0.00334 0.00084 0.75029 D21 -2.34171 -0.00045 0.00000 -0.03796 -0.03907 -2.38077 D22 2.88552 0.00100 0.00000 0.03055 0.02887 2.91438 D23 -0.20564 -0.00043 0.00000 -0.01075 -0.01104 -0.21668 D24 -1.34888 0.00096 0.00000 0.01678 0.01620 -1.33268 D25 1.84315 -0.00046 0.00000 -0.02451 -0.02371 1.81944 D26 -0.69441 0.00093 0.00000 0.20710 0.20791 -0.48651 D27 -2.86573 0.00176 0.00000 0.21737 0.21900 -2.64673 D28 1.40374 0.00106 0.00000 0.21258 0.21272 1.61646 D29 -2.84739 0.00035 0.00000 0.18311 0.18331 -2.66407 D30 1.26448 0.00117 0.00000 0.19338 0.19440 1.45889 D31 -0.74924 0.00048 0.00000 0.18860 0.18813 -0.56111 D32 1.40212 0.00020 0.00000 0.18605 0.18545 1.58757 D33 -0.76919 0.00102 0.00000 0.19632 0.19654 -0.57265 D34 -2.78291 0.00033 0.00000 0.19153 0.19026 -2.59265 D35 -0.10222 0.00092 0.00000 -0.27994 -0.27841 -0.38063 D36 2.05084 0.00022 0.00000 -0.29466 -0.29462 1.75622 D37 -2.20210 0.00047 0.00000 -0.29434 -0.29271 -2.49481 D38 -2.25441 0.00067 0.00000 -0.29955 -0.29805 -2.55246 D39 -0.10136 -0.00003 0.00000 -0.31426 -0.31426 -0.41562 D40 1.92889 0.00022 0.00000 -0.31394 -0.31234 1.61654 D41 1.98862 0.00058 0.00000 -0.31046 -0.31060 1.67802 D42 -2.14151 -0.00011 0.00000 -0.32518 -0.32681 -2.46832 D43 -0.11126 0.00013 0.00000 -0.32486 -0.32490 -0.43616 Item Value Threshold Converged? Maximum Force 0.009594 0.000450 NO RMS Force 0.001719 0.000300 NO Maximum Displacement 0.505336 0.001800 NO RMS Displacement 0.129792 0.001200 NO Predicted change in Energy= 3.100956D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.330891 2.464689 0.357574 2 6 0 0.106048 2.282390 0.052768 3 6 0 -0.872275 4.850605 0.012266 4 6 0 -1.805562 3.720385 0.313974 5 1 0 -1.950410 1.574967 0.514735 6 1 0 -2.859197 3.985025 0.478144 7 6 0 0.379190 3.014034 -1.254296 8 1 0 1.424075 2.826313 -1.602645 9 1 0 -0.310889 2.591860 -2.034630 10 6 0 0.081996 4.503337 -1.123176 11 1 0 1.028933 5.085233 -0.976225 12 1 0 -0.364265 4.850440 -2.092992 13 1 0 -1.427500 5.793699 -0.222090 14 1 0 0.410462 1.208554 0.001539 15 1 0 -0.269099 5.057096 0.940401 16 1 0 0.722230 2.759681 0.864501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480181 0.000000 3 C 2.454009 2.748542 0.000000 4 C 1.343125 2.406307 1.496480 0.000000 5 H 1.095495 2.223260 3.484918 2.159653 0.000000 6 H 2.159092 3.445663 2.216784 1.098696 2.575968 7 C 2.413355 1.522605 2.557994 2.780566 3.259973 8 H 3.400451 2.184820 3.461057 3.860485 4.175681 9 H 2.603693 2.151009 3.099495 3.003924 3.197087 10 C 2.888764 2.513171 1.523305 2.498258 3.922854 11 H 3.770284 3.125136 2.155634 3.400263 4.839568 12 H 3.554075 3.379403 2.165684 3.024542 4.477145 13 H 3.380481 3.841433 1.119207 2.174610 4.314400 14 H 2.176452 1.117325 3.861355 3.364175 2.443634 15 H 2.861409 2.937281 1.126009 2.130711 3.890144 16 H 2.135252 1.125343 2.764184 2.759668 2.944298 6 7 8 9 10 6 H 0.000000 7 C 3.798858 0.000000 8 H 4.900889 1.117305 0.000000 9 H 3.840420 1.123994 1.803241 0.000000 10 C 3.388730 1.524316 2.200790 2.153799 0.000000 11 H 4.294555 2.188460 2.377238 3.021962 1.121111 12 H 3.685698 2.151401 2.745121 2.259965 1.122574 13 H 2.410681 3.472191 4.340828 3.844983 2.180726 14 H 4.315856 2.199513 2.493584 2.565125 3.496923 15 H 2.841061 3.067747 3.782897 3.863929 2.165241 16 H 3.804913 2.161405 2.565898 3.082282 2.720496 11 12 13 14 15 11 H 0.000000 12 H 1.800916 0.000000 13 H 2.665466 2.349570 0.000000 14 H 4.045636 4.272072 4.944863 0.000000 15 H 2.314980 3.041914 1.798851 4.019270 0.000000 16 H 2.981699 3.781337 3.873923 1.802193 2.503319 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 -1.100202 0.956002 -0.140067 2 6 0 -1.287867 -0.400312 0.422186 3 6 0 1.281806 0.567879 0.304411 4 6 0 0.160740 1.412615 -0.214322 5 1 0 -1.972384 1.480985 -0.544790 6 1 0 0.438313 2.382839 -0.648779 7 6 0 -0.326026 -1.323209 -0.313647 8 1 0 -0.491407 -2.387182 -0.015349 9 1 0 -0.551455 -1.248452 -1.412262 10 6 0 1.120441 -0.891233 -0.102296 11 1 0 1.615205 -1.529226 0.675561 12 1 0 1.673857 -1.064748 -1.063438 13 1 0 2.278372 0.955121 -0.026534 14 1 0 -2.343753 -0.759774 0.356560 15 1 0 1.271022 0.632660 1.428502 16 1 0 -1.011118 -0.392674 1.512942 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7726659 4.6458195 2.7121080 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.7815140863 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=883512. SCF Done: E(RAM1) = -0.782953327860E-02 A.U. after 12 cycles Convg = 0.6729D-08 -V/T = 0.9996 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 -0.006964143 0.005816514 -0.000378139 2 6 0.008506760 0.000151998 -0.000640125 3 6 -0.001827528 -0.009309484 0.002808984 4 6 0.000180745 0.005177323 -0.000817477 5 1 -0.000456799 0.000710924 0.003313072 6 1 0.000922004 -0.001767073 0.001033005 7 6 -0.002424468 0.002131307 0.000052961 8 1 0.000787245 0.002683873 0.001711088 9 1 0.001858903 -0.001069810 -0.001160760 10 6 0.001287931 -0.000447560 -0.002977550 11 1 0.000789559 -0.001777494 -0.000019174 12 1 0.000199718 0.000908719 0.000189894 13 1 -0.001315990 -0.001450347 -0.001531765 14 1 -0.002036689 -0.000332642 -0.002490081 15 1 -0.000188093 0.000008145 0.000088693 16 1 0.000680846 -0.001434393 0.000817376 ------------------------------------------------------------------- Cartesian Forces: Max 0.009309484 RMS 0.002737887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007834443 RMS 0.001726039 Search for a saddle point. Step number 33 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 32 33 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00024 0.00547 0.01057 0.01598 0.02433 Eigenvalues --- 0.03317 0.03760 0.03765 0.03996 0.04200 Eigenvalues --- 0.04360 0.05287 0.06236 0.06837 0.07132 Eigenvalues --- 0.07388 0.07828 0.07886 0.08405 0.08753 Eigenvalues --- 0.09267 0.10266 0.11182 0.17290 0.18376 Eigenvalues --- 0.24445 0.29724 0.30536 0.32312 0.32407 Eigenvalues --- 0.32458 0.32917 0.33919 0.33967 0.35173 Eigenvalues --- 0.35931 0.38452 0.38989 0.42274 0.43346 Eigenvalues --- 0.47505 0.64851 Eigenvectors required to have negative eigenvalues: D43 D40 D42 D39 D41 1 0.23583 0.23401 0.23098 0.22915 0.22006 D34 D37 D38 D33 D36 1 -0.21949 0.21917 0.21824 -0.21802 0.21432 RFO step: Lambda0=3.803688966D-04 Lambda=-2.86666323D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.11303013 RMS(Int)= 0.07410843 Iteration 2 RMS(Cart)= 0.06710638 RMS(Int)= 0.00525231 Iteration 3 RMS(Cart)= 0.00365743 RMS(Int)= 0.00396589 Iteration 4 RMS(Cart)= 0.00001073 RMS(Int)= 0.00396588 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00396588 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79714 0.00783 0.00000 0.03686 0.03978 2.83692 R2 2.53814 -0.00419 0.00000 0.00143 0.00378 2.54192 R3 2.07019 0.00016 0.00000 0.00373 0.00373 2.07391 R4 2.87731 0.00032 0.00000 0.00649 0.00841 2.88572 R5 2.11144 -0.00012 0.00000 -0.00495 -0.00495 2.10649 R6 2.12659 0.00035 0.00000 -0.00152 -0.00152 2.12507 R7 2.82794 -0.00638 0.00000 -0.03653 -0.03690 2.79103 R8 2.87863 0.00203 0.00000 -0.00334 -0.00720 2.87143 R9 2.11499 -0.00025 0.00000 0.00718 0.00718 2.12217 R10 2.12785 -0.00003 0.00000 0.00206 0.00206 2.12991 R11 2.07623 -0.00116 0.00000 -0.00250 -0.00250 2.07374 R12 2.11140 -0.00025 0.00000 -0.00302 -0.00302 2.10838 R13 2.12404 0.00007 0.00000 0.00363 0.00363 2.12767 R14 2.88054 -0.00424 0.00000 -0.01222 -0.01492 2.86562 R15 2.11859 -0.00026 0.00000 0.00398 0.00398 2.12257 R16 2.12136 0.00004 0.00000 -0.00184 -0.00184 2.11952 A1 2.03929 -0.00017 0.00000 0.04233 0.03673 2.07602 A2 2.06975 0.00138 0.00000 0.00615 0.00876 2.07852 A3 2.17013 -0.00115 0.00000 -0.04955 -0.04673 2.12341 A4 1.86685 0.00156 0.00000 -0.01247 -0.01693 1.84992 A5 1.97392 0.00017 0.00000 0.01313 0.01600 1.98993 A6 1.90793 -0.00143 0.00000 -0.02038 -0.02050 1.88743 A7 1.95367 -0.00103 0.00000 0.01142 0.01280 1.96647 A8 1.89355 0.00002 0.00000 0.01178 0.01255 1.90611 A9 1.86661 0.00065 0.00000 -0.00390 -0.00455 1.86205 A10 1.94850 0.00568 0.00000 0.06773 0.05148 1.99998 A11 1.94899 -0.00262 0.00000 -0.02978 -0.02486 1.92413 A12 1.88220 -0.00159 0.00000 -0.00158 0.00288 1.88508 A13 1.92495 -0.00171 0.00000 -0.01921 -0.01228 1.91267 A14 1.89719 -0.00138 0.00000 -0.00606 -0.00434 1.89285 A15 1.85857 0.00142 0.00000 -0.01422 -0.01658 1.84198 A16 2.08545 -0.00254 0.00000 0.04318 0.03448 2.11993 A17 2.16428 -0.00045 0.00000 -0.03652 -0.03227 2.13201 A18 2.03341 0.00299 0.00000 -0.00642 -0.00223 2.03118 A19 1.93336 0.00035 0.00000 0.01196 0.01584 1.94920 A20 1.88110 0.00109 0.00000 -0.00228 -0.00013 1.88097 A21 1.93978 -0.00124 0.00000 0.00586 -0.00506 1.93472 A22 1.86983 -0.00010 0.00000 0.00464 0.00305 1.87289 A23 1.95336 -0.00031 0.00000 0.00745 0.01213 1.96550 A24 1.88283 0.00031 0.00000 -0.02935 -0.02786 1.85496 A25 1.99214 -0.00170 0.00000 0.02309 0.00359 1.99573 A26 1.88925 0.00156 0.00000 -0.01655 -0.01103 1.87822 A27 1.90120 0.00010 0.00000 0.01466 0.02061 1.92182 A28 1.93233 -0.00094 0.00000 -0.02330 -0.01792 1.91441 A29 1.88104 0.00126 0.00000 0.00366 0.00941 1.89046 A30 1.86348 -0.00019 0.00000 -0.00226 -0.00502 1.85846 D1 -0.87745 0.00072 0.00000 0.12097 0.12201 -0.75544 D2 -3.03624 0.00080 0.00000 0.10689 0.10760 -2.92864 D3 1.16943 0.00085 0.00000 0.11734 0.11732 1.28675 D4 2.17228 0.00140 0.00000 0.10596 0.10582 2.27810 D5 0.01349 0.00149 0.00000 0.09187 0.09141 0.10490 D6 -2.06403 0.00154 0.00000 0.10233 0.10113 -1.96290 D7 -0.03492 0.00001 0.00000 -0.02222 -0.02308 -0.05801 D8 3.09530 0.00039 0.00000 0.00411 0.00167 3.09697 D9 -3.07880 -0.00086 0.00000 -0.00990 -0.00985 -3.08865 D10 0.05142 -0.00048 0.00000 0.01644 0.01490 0.06632 D11 -3.03547 -0.00249 0.00000 0.06506 0.06271 -2.97276 D12 -0.99508 -0.00177 0.00000 0.07591 0.07521 -0.91987 D13 1.06461 -0.00144 0.00000 0.04223 0.03871 1.10332 D14 -0.86425 -0.00186 0.00000 0.08024 0.07919 -0.78506 D15 1.17614 -0.00115 0.00000 0.09108 0.09169 1.26783 D16 -3.04735 -0.00081 0.00000 0.05740 0.05518 -2.99217 D17 1.19140 -0.00166 0.00000 0.08961 0.08942 1.28082 D18 -3.05140 -0.00094 0.00000 0.10046 0.10192 -2.94947 D19 -0.99170 -0.00061 0.00000 0.06678 0.06542 -0.92628 D20 0.75029 -0.00010 0.00000 -0.21275 -0.21620 0.53409 D21 -2.38077 -0.00044 0.00000 -0.23692 -0.23938 -2.62015 D22 2.91438 -0.00005 0.00000 -0.20956 -0.21301 2.70138 D23 -0.21668 -0.00039 0.00000 -0.23373 -0.23618 -0.45286 D24 -1.33268 -0.00076 0.00000 -0.24443 -0.24477 -1.57745 D25 1.81944 -0.00110 0.00000 -0.26860 -0.26795 1.55149 D26 -0.48651 -0.00069 0.00000 0.35967 0.35936 -0.12715 D27 -2.64673 0.00053 0.00000 0.38642 0.38826 -2.25847 D28 1.61646 -0.00014 0.00000 0.39023 0.38935 2.00581 D29 -2.66407 -0.00015 0.00000 0.36338 0.36356 -2.30051 D30 1.45889 0.00107 0.00000 0.39013 0.39246 1.85135 D31 -0.56111 0.00040 0.00000 0.39394 0.39355 -0.16756 D32 1.58757 -0.00010 0.00000 0.39482 0.39253 1.98010 D33 -0.57265 0.00112 0.00000 0.42157 0.42144 -0.15122 D34 -2.59265 0.00045 0.00000 0.42538 0.42253 -2.17012 D35 -0.38063 -0.00058 0.00000 -0.29799 -0.29596 -0.67659 D36 1.75622 -0.00049 0.00000 -0.32085 -0.32139 1.43483 D37 -2.49481 -0.00050 0.00000 -0.33416 -0.33177 -2.82658 D38 -2.55246 0.00012 0.00000 -0.32362 -0.32217 -2.87463 D39 -0.41562 0.00020 0.00000 -0.34649 -0.34760 -0.76321 D40 1.61654 0.00020 0.00000 -0.35979 -0.35798 1.25857 D41 1.67802 0.00023 0.00000 -0.31529 -0.31537 1.36265 D42 -2.46832 0.00032 0.00000 -0.33815 -0.34079 -2.80911 D43 -0.43616 0.00031 0.00000 -0.35145 -0.35117 -0.78733 Item Value Threshold Converged? Maximum Force 0.007834 0.000450 NO RMS Force 0.001726 0.000300 NO Maximum Displacement 0.645388 0.001800 NO RMS Displacement 0.174090 0.001200 NO Predicted change in Energy=-1.081545D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277052 2.467993 0.426404 2 6 0 0.145928 2.235272 0.008474 3 6 0 -0.953411 4.856946 -0.076396 4 6 0 -1.784622 3.710995 0.344639 5 1 0 -1.903054 1.606398 0.691374 6 1 0 -2.829273 3.933034 0.596899 7 6 0 0.337447 3.019822 -1.287561 8 1 0 1.310406 2.776817 -1.776537 9 1 0 -0.480335 2.713982 -1.998457 10 6 0 0.159778 4.506877 -1.049603 11 1 0 1.113378 4.942112 -0.646073 12 1 0 -0.022740 5.002795 -2.038916 13 1 0 -1.598473 5.663904 -0.516685 14 1 0 0.417735 1.159316 -0.096461 15 1 0 -0.491175 5.309787 0.846437 16 1 0 0.818309 2.662257 0.802312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.501232 0.000000 3 C 2.462651 2.844103 0.000000 4 C 1.345127 2.453118 1.476952 0.000000 5 H 1.097466 2.249480 3.472370 2.136254 0.000000 6 H 2.141215 3.475695 2.196770 1.097375 2.506001 7 C 2.418429 1.527057 2.551130 2.764955 3.306629 8 H 3.412222 2.198987 3.513159 3.866688 4.217438 9 H 2.564219 2.156186 2.917261 2.860996 3.238219 10 C 2.898297 2.505974 1.519497 2.521514 3.962203 11 H 3.603558 2.948113 2.145554 3.300843 4.691973 12 H 3.751842 3.446655 2.176902 3.233312 4.746111 13 H 3.347622 3.882556 1.123004 2.142518 4.244470 14 H 2.204161 1.114707 3.943718 3.399414 2.491310 15 H 2.978225 3.249727 1.127098 2.116824 3.966426 16 H 2.137659 1.124540 2.954282 2.843337 2.921123 6 7 8 9 10 6 H 0.000000 7 C 3.796480 0.000000 8 H 4.909886 1.115705 0.000000 9 H 3.706679 1.125913 1.805534 0.000000 10 C 3.460447 1.516418 2.201247 2.127097 0.000000 11 H 4.255316 2.169971 2.450566 3.055066 1.123218 12 H 3.996065 2.150918 2.607892 2.334458 1.121600 13 H 2.398093 3.366483 4.287665 3.485386 2.171211 14 H 4.326352 2.210577 2.497164 2.615551 3.490156 15 H 2.724780 3.237978 4.067140 3.851201 2.159484 16 H 3.868064 2.174086 2.627878 3.087630 2.695529 11 12 13 14 15 11 H 0.000000 12 H 1.798461 0.000000 13 H 2.809246 2.288490 0.000000 14 H 3.885297 4.328912 4.953079 0.000000 15 H 2.222017 2.939207 1.791539 4.352193 0.000000 16 H 2.717098 3.775984 4.073140 1.796408 2.953999 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.959507 1.106608 -0.077792 2 6 0 -1.380233 -0.260844 0.376918 3 6 0 1.381539 0.396118 0.203903 4 6 0 0.352774 1.382111 -0.184484 5 1 0 -1.726338 1.817527 -0.410957 6 1 0 0.718501 2.349763 -0.550716 7 6 0 -0.484156 -1.246631 -0.369522 8 1 0 -0.828260 -2.299443 -0.235441 9 1 0 -0.552400 -1.009234 -1.468006 10 6 0 0.969410 -1.054487 0.017454 11 1 0 1.179187 -1.593847 0.980109 12 1 0 1.609627 -1.539763 -0.765245 13 1 0 2.336603 0.590833 -0.353841 14 1 0 -2.465150 -0.472801 0.233386 15 1 0 1.628211 0.559948 1.291406 16 1 0 -1.178933 -0.340230 1.480443 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7652053 4.6214152 2.6584787 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.5080769691 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=883512. SCF Done: E(RAM1) = -0.827306304913E-02 A.U. after 12 cycles Convg = 0.2846D-08 -V/T = 0.9996 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 0.002411991 0.002159167 -0.006075209 2 6 -0.008508428 0.011245587 0.002722417 3 6 0.000759765 0.005962698 0.000186267 4 6 0.002994758 -0.011067115 0.001687509 5 1 0.003255995 -0.000615388 0.002938007 6 1 -0.001264792 -0.000205330 0.001089470 7 6 -0.008020668 -0.003448547 0.001334892 8 1 0.001884242 0.002715276 0.002745565 9 1 0.002559695 -0.003395009 -0.001730202 10 6 0.007917792 0.000691094 -0.000234086 11 1 0.001167190 -0.001225854 -0.001071567 12 1 -0.001089203 0.000386861 0.000245704 13 1 -0.000799927 -0.001238539 -0.001239784 14 1 -0.004286405 -0.000536894 -0.002953574 15 1 -0.000193445 -0.000460828 0.000681408 16 1 0.001211440 -0.000967179 -0.000326815 ------------------------------------------------------------------- Cartesian Forces: Max 0.011245587 RMS 0.003727857 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010850363 RMS 0.002191468 Search for a saddle point. Step number 34 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00012 0.00510 0.01049 0.01601 0.02433 Eigenvalues --- 0.03305 0.03760 0.03763 0.04001 0.04175 Eigenvalues --- 0.04362 0.05235 0.06194 0.06830 0.07126 Eigenvalues --- 0.07387 0.07810 0.07872 0.08393 0.08748 Eigenvalues --- 0.09264 0.10221 0.11138 0.16930 0.17381 Eigenvalues --- 0.23610 0.29508 0.30500 0.32306 0.32404 Eigenvalues --- 0.32443 0.32901 0.33876 0.33928 0.35097 Eigenvalues --- 0.35740 0.38311 0.38692 0.42112 0.43278 Eigenvalues --- 0.47317 0.64534 Eigenvectors required to have negative eigenvalues: D30 D33 D27 D31 D34 1 -0.24057 -0.23996 -0.23502 -0.23378 -0.23316 D28 D29 D32 D26 D36 1 -0.22822 -0.22810 -0.22748 -0.22254 0.20404 RFO step: Lambda0=3.411251309D-04 Lambda=-3.18690525D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09956732 RMS(Int)= 0.03559486 Iteration 2 RMS(Cart)= 0.03257855 RMS(Int)= 0.00240296 Iteration 3 RMS(Cart)= 0.00080172 RMS(Int)= 0.00227823 Iteration 4 RMS(Cart)= 0.00000024 RMS(Int)= 0.00227823 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.83692 -0.01085 0.00000 -0.02591 -0.02462 2.81230 R2 2.54192 -0.00746 0.00000 -0.01178 -0.00966 2.53226 R3 2.07391 -0.00066 0.00000 -0.00061 -0.00061 2.07330 R4 2.88572 -0.00518 0.00000 -0.00701 -0.00699 2.87873 R5 2.10649 -0.00025 0.00000 0.00452 0.00452 2.11102 R6 2.12507 0.00013 0.00000 0.00135 0.00135 2.12642 R7 2.79103 0.00589 0.00000 0.01781 0.01866 2.80970 R8 2.87143 0.00314 0.00000 0.00719 0.00544 2.87688 R9 2.12217 0.00006 0.00000 -0.00360 -0.00360 2.11857 R10 2.12991 0.00029 0.00000 -0.00215 -0.00215 2.12776 R11 2.07374 0.00141 0.00000 0.00167 0.00167 2.07541 R12 2.10838 -0.00015 0.00000 0.00390 0.00390 2.11228 R13 2.12767 0.00016 0.00000 -0.00248 -0.00248 2.12519 R14 2.86562 -0.00125 0.00000 0.01180 0.00957 2.87518 R15 2.12257 0.00013 0.00000 -0.00233 -0.00233 2.12025 R16 2.11952 0.00013 0.00000 0.00113 0.00113 2.12065 A1 2.07602 -0.00078 0.00000 0.00049 -0.00172 2.07429 A2 2.07852 -0.00217 0.00000 -0.01438 -0.01360 2.06491 A3 2.12341 0.00305 0.00000 0.01729 0.01812 2.14153 A4 1.84992 0.00523 0.00000 0.04375 0.03990 1.88981 A5 1.98993 -0.00366 0.00000 -0.02404 -0.02189 1.96804 A6 1.88743 0.00006 0.00000 0.00477 0.00494 1.89236 A7 1.96647 -0.00242 0.00000 -0.02258 -0.02087 1.94560 A8 1.90611 -0.00101 0.00000 -0.00524 -0.00510 1.90100 A9 1.86205 0.00183 0.00000 0.00400 0.00337 1.86542 A10 1.99998 -0.00006 0.00000 -0.01626 -0.02340 1.97658 A11 1.92413 0.00046 0.00000 0.00332 0.00531 1.92944 A12 1.88508 -0.00135 0.00000 -0.00262 -0.00033 1.88475 A13 1.91267 0.00010 0.00000 -0.00199 0.00110 1.91377 A14 1.89285 0.00021 0.00000 0.00532 0.00609 1.89895 A15 1.84198 0.00067 0.00000 0.01490 0.01398 1.85596 A16 2.11993 -0.00048 0.00000 -0.00659 -0.00903 2.11090 A17 2.13201 -0.00039 0.00000 0.00989 0.01106 2.14307 A18 2.03118 0.00087 0.00000 -0.00314 -0.00196 2.02921 A19 1.94920 0.00132 0.00000 -0.02766 -0.02441 1.92479 A20 1.88097 -0.00116 0.00000 -0.00169 -0.00019 1.88077 A21 1.93472 -0.00092 0.00000 0.04553 0.03632 1.97104 A22 1.87289 -0.00025 0.00000 0.00032 -0.00103 1.87186 A23 1.96550 -0.00232 0.00000 -0.02812 -0.02420 1.94130 A24 1.85496 0.00350 0.00000 0.01319 0.01453 1.86949 A25 1.99573 -0.00342 0.00000 0.02894 0.01743 2.01317 A26 1.87822 0.00144 0.00000 0.00219 0.00552 1.88374 A27 1.92182 0.00120 0.00000 -0.02448 -0.02090 1.90092 A28 1.91441 0.00064 0.00000 -0.00596 -0.00291 1.91150 A29 1.89046 0.00071 0.00000 -0.01027 -0.00651 1.88395 A30 1.85846 -0.00038 0.00000 0.00850 0.00680 1.86526 D1 -0.75544 -0.00108 0.00000 -0.02321 -0.02200 -0.77744 D2 -2.92864 0.00056 0.00000 -0.01096 -0.00996 -2.93861 D3 1.28675 0.00047 0.00000 -0.00448 -0.00416 1.28259 D4 2.27810 0.00014 0.00000 0.01278 0.01294 2.29104 D5 0.10490 0.00177 0.00000 0.02502 0.02498 0.12987 D6 -1.96290 0.00169 0.00000 0.03151 0.03078 -1.93212 D7 -0.05801 -0.00085 0.00000 0.03142 0.03119 -0.02682 D8 3.09697 -0.00010 0.00000 0.01675 0.01558 3.11254 D9 -3.08865 -0.00175 0.00000 -0.00346 -0.00326 -3.09191 D10 0.06632 -0.00101 0.00000 -0.01813 -0.01887 0.04745 D11 -2.97276 0.00029 0.00000 -0.15551 -0.15714 -3.12990 D12 -0.91987 0.00002 0.00000 -0.17193 -0.17209 -1.09196 D13 1.10332 0.00305 0.00000 -0.13244 -0.13403 0.96929 D14 -0.78506 -0.00217 0.00000 -0.16919 -0.17025 -0.95531 D15 1.26783 -0.00244 0.00000 -0.18560 -0.18521 1.08262 D16 -2.99217 0.00059 0.00000 -0.14611 -0.14715 -3.13931 D17 1.28082 -0.00206 0.00000 -0.18170 -0.18204 1.09878 D18 -2.94947 -0.00232 0.00000 -0.19812 -0.19700 3.13671 D19 -0.92628 0.00071 0.00000 -0.15863 -0.15894 -1.08522 D20 0.53409 -0.00049 0.00000 0.09847 0.09626 0.63034 D21 -2.62015 -0.00121 0.00000 0.11243 0.11100 -2.50916 D22 2.70138 -0.00004 0.00000 0.08618 0.08444 2.78581 D23 -0.45286 -0.00075 0.00000 0.10014 0.09917 -0.35369 D24 -1.57745 0.00025 0.00000 0.10421 0.10379 -1.47366 D25 1.55149 -0.00046 0.00000 0.11817 0.11853 1.67002 D26 -0.12715 0.00172 0.00000 -0.24304 -0.24284 -0.36998 D27 -2.25847 0.00210 0.00000 -0.25608 -0.25498 -2.51345 D28 2.00581 0.00111 0.00000 -0.25447 -0.25506 1.75075 D29 -2.30051 0.00107 0.00000 -0.23372 -0.23352 -2.53403 D30 1.85135 0.00146 0.00000 -0.24676 -0.24567 1.60568 D31 -0.16756 0.00047 0.00000 -0.24515 -0.24574 -0.41330 D32 1.98010 0.00011 0.00000 -0.25325 -0.25415 1.72595 D33 -0.15122 0.00049 0.00000 -0.26629 -0.26630 -0.41752 D34 -2.17012 -0.00049 0.00000 -0.26468 -0.26638 -2.43650 D35 -0.67659 0.00076 0.00000 0.27046 0.27075 -0.40584 D36 1.43483 0.00074 0.00000 0.28881 0.28797 1.72279 D37 -2.82658 0.00103 0.00000 0.28999 0.29087 -2.53571 D38 -2.87463 0.00152 0.00000 0.29299 0.29377 -2.58087 D39 -0.76321 0.00150 0.00000 0.31133 0.31098 -0.45223 D40 1.25857 0.00179 0.00000 0.31251 0.31389 1.57245 D41 1.36265 0.00091 0.00000 0.29971 0.29934 1.66200 D42 -2.80911 0.00089 0.00000 0.31805 0.31655 -2.49256 D43 -0.78733 0.00118 0.00000 0.31923 0.31946 -0.46787 Item Value Threshold Converged? Maximum Force 0.010850 0.000450 NO RMS Force 0.002191 0.000300 NO Maximum Displacement 0.489499 0.001800 NO RMS Displacement 0.126702 0.001200 NO Predicted change in Energy=-1.430561D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.315135 2.475776 0.395506 2 6 0 0.102862 2.233579 0.014217 3 6 0 -0.914304 4.866612 -0.027085 4 6 0 -1.790353 3.728081 0.356247 5 1 0 -1.946167 1.609417 0.629915 6 1 0 -2.832397 3.976650 0.598172 7 6 0 0.398902 3.025776 -1.252832 8 1 0 1.455450 2.857915 -1.576773 9 1 0 -0.266802 2.629998 -2.068262 10 6 0 0.096124 4.509821 -1.108458 11 1 0 1.045598 5.066776 -0.891314 12 1 0 -0.281772 4.883305 -2.096909 13 1 0 -1.530124 5.742062 -0.360583 14 1 0 0.335696 1.149017 -0.117799 15 1 0 -0.358233 5.202474 0.892572 16 1 0 0.763500 2.611049 0.843232 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.488205 0.000000 3 C 2.460761 2.822976 0.000000 4 C 1.340016 2.436141 1.486828 0.000000 5 H 1.097145 2.228717 3.479326 2.141941 0.000000 6 H 2.143777 3.463386 2.205008 1.098258 2.527885 7 C 2.440787 1.523361 2.572089 2.806280 3.324178 8 H 3.422288 2.179573 3.471617 3.876724 4.242548 9 H 2.681965 2.151864 3.096466 3.066796 3.337965 10 C 2.896704 2.538054 1.522377 2.513020 3.950346 11 H 3.733932 3.120215 2.151319 3.375075 4.818519 12 H 3.616098 3.409669 2.164382 3.102955 4.574289 13 H 3.359541 3.888003 1.121101 2.153528 4.270004 14 H 2.179223 1.117101 3.923167 3.375852 2.444983 15 H 2.932170 3.130248 1.125960 2.124252 3.937078 16 H 2.130605 1.125252 2.942794 2.829678 2.896734 6 7 8 9 10 6 H 0.000000 7 C 3.843393 0.000000 8 H 4.936353 1.117769 0.000000 9 H 3.937718 1.124601 1.805452 0.000000 10 C 3.431194 1.521482 2.189949 2.141651 0.000000 11 H 4.294856 2.171311 2.348807 3.007571 1.121986 12 H 3.819839 2.150860 2.718581 2.253539 1.122199 13 H 2.394119 3.448980 4.325629 3.767903 2.173112 14 H 4.306383 2.194200 2.510535 2.522025 3.511951 15 H 2.776834 3.148655 3.857987 3.923331 2.165717 16 H 3.854269 2.167582 2.529064 3.088475 2.803537 11 12 13 14 15 11 H 0.000000 12 H 1.802507 0.000000 13 H 2.715148 2.304490 0.000000 14 H 4.055997 4.271188 4.963495 0.000000 15 H 2.274072 3.007443 1.798577 4.234725 0.000000 16 H 3.019739 3.860074 4.063634 1.801148 2.824217 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.948121 1.111709 -0.120324 2 6 0 -1.377500 -0.226571 0.368954 3 6 0 1.374633 0.391662 0.256094 4 6 0 0.361745 1.387024 -0.184324 5 1 0 -1.717983 1.806066 -0.479361 6 1 0 0.750938 2.342850 -0.559952 7 6 0 -0.500182 -1.281395 -0.293079 8 1 0 -0.803007 -2.303610 0.042750 9 1 0 -0.677928 -1.228486 -1.402283 10 6 0 0.985473 -1.044479 -0.065904 11 1 0 1.344993 -1.696276 0.773595 12 1 0 1.532854 -1.371359 -0.989405 13 1 0 2.374627 0.621609 -0.195574 14 1 0 -2.462003 -0.425010 0.188979 15 1 0 1.499668 0.492593 1.370530 16 1 0 -1.218446 -0.266078 1.482208 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7335007 4.6216176 2.6411370 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3591612612 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=883512. SCF Done: E(RAM1) = -0.991865610825E-02 A.U. after 11 cycles Convg = 0.7263D-08 -V/T = 0.9995 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 -0.000420586 0.000561351 -0.003538266 2 6 0.000715769 0.007266868 0.001524400 3 6 0.000560697 -0.004236161 0.001481863 4 6 0.000645278 0.001278116 -0.001362117 5 1 0.001155458 -0.000137135 0.002650923 6 1 -0.000375188 -0.000713612 0.000972298 7 6 -0.006614887 -0.000894496 0.000214320 8 1 0.000769180 0.001914026 0.001448186 9 1 0.001830974 -0.002079810 -0.000615907 10 6 0.003230607 -0.000877998 0.000843677 11 1 0.000550929 -0.000445657 -0.000463079 12 1 0.000166736 0.000533806 -0.000029307 13 1 -0.000626683 -0.000738211 -0.000973175 14 1 -0.002299058 -0.000223904 -0.002369143 15 1 -0.000067682 -0.000334712 0.000250579 16 1 0.000778458 -0.000872470 -0.000035252 ------------------------------------------------------------------- Cartesian Forces: Max 0.007266868 RMS 0.001986075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003584521 RMS 0.001143161 Search for a saddle point. Step number 35 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 34 35 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- 0.00015 0.00520 0.01052 0.01603 0.02435 Eigenvalues --- 0.03319 0.03761 0.03766 0.03997 0.04196 Eigenvalues --- 0.04351 0.05277 0.06213 0.06847 0.07125 Eigenvalues --- 0.07382 0.07821 0.07890 0.08407 0.08802 Eigenvalues --- 0.09281 0.10246 0.11219 0.17161 0.18257 Eigenvalues --- 0.24280 0.29709 0.30525 0.32311 0.32406 Eigenvalues --- 0.32451 0.32914 0.33922 0.33951 0.35177 Eigenvalues --- 0.35900 0.38435 0.38981 0.42251 0.43348 Eigenvalues --- 0.47505 0.64886 Eigenvectors required to have negative eigenvalues: D33 D30 D34 D31 D27 1 -0.24547 -0.24252 -0.24178 -0.23883 -0.23299 D32 D28 D29 D26 D40 1 -0.23217 -0.22930 -0.22922 -0.21969 0.20363 RFO step: Lambda0=1.695531112D-04 Lambda=-9.50594054D-04. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.906 Iteration 1 RMS(Cart)= 0.11332083 RMS(Int)= 0.16932234 Iteration 2 RMS(Cart)= 0.10249404 RMS(Int)= 0.07025593 Iteration 3 RMS(Cart)= 0.06097873 RMS(Int)= 0.01077003 Iteration 4 RMS(Cart)= 0.00430869 RMS(Int)= 0.00967915 Iteration 5 RMS(Cart)= 0.00002590 RMS(Int)= 0.00967911 Iteration 6 RMS(Cart)= 0.00000010 RMS(Int)= 0.00967911 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81230 -0.00212 0.00000 -0.01936 -0.01298 2.79932 R2 2.53226 -0.00283 0.00000 -0.00855 -0.00369 2.52858 R3 2.07330 0.00001 0.00000 0.00418 0.00418 2.07748 R4 2.87873 -0.00358 0.00000 -0.00157 0.00404 2.88277 R5 2.11102 0.00002 0.00000 -0.00021 -0.00021 2.11080 R6 2.12642 0.00014 0.00000 -0.00020 -0.00020 2.12622 R7 2.80970 -0.00225 0.00000 0.01973 0.01906 2.82875 R8 2.87688 0.00021 0.00000 0.00074 -0.00750 2.86938 R9 2.11857 0.00006 0.00000 0.00469 0.00469 2.12326 R10 2.12776 0.00007 0.00000 -0.00222 -0.00222 2.12554 R11 2.07541 0.00041 0.00000 0.00776 0.00776 2.08317 R12 2.11228 0.00002 0.00000 -0.00112 -0.00112 2.11116 R13 2.12519 0.00009 0.00000 0.00340 0.00340 2.12859 R14 2.87518 -0.00336 0.00000 -0.00285 -0.01011 2.86507 R15 2.12025 0.00016 0.00000 0.00358 0.00358 2.12383 R16 2.12065 0.00015 0.00000 -0.00203 -0.00203 2.11862 A1 2.07429 -0.00088 0.00000 0.02965 0.01687 2.09116 A2 2.06491 -0.00015 0.00000 -0.02682 -0.02070 2.04421 A3 2.14153 0.00110 0.00000 -0.00504 0.00103 2.14256 A4 1.88981 0.00264 0.00000 -0.01015 -0.01425 1.87556 A5 1.96804 -0.00155 0.00000 0.00372 0.00945 1.97749 A6 1.89236 -0.00008 0.00000 -0.00336 -0.00679 1.88558 A7 1.94560 -0.00173 0.00000 0.00889 0.01076 1.95635 A8 1.90100 -0.00030 0.00000 0.00315 0.00330 1.90430 A9 1.86542 0.00102 0.00000 -0.00230 -0.00280 1.86262 A10 1.97658 0.00273 0.00000 0.04142 0.00182 1.97840 A11 1.92944 -0.00100 0.00000 -0.04202 -0.03432 1.89512 A12 1.88475 -0.00114 0.00000 -0.00181 0.01466 1.89941 A13 1.91377 -0.00101 0.00000 -0.00487 0.01006 1.92383 A14 1.89895 -0.00052 0.00000 0.01375 0.02065 1.91960 A15 1.85596 0.00084 0.00000 -0.00853 -0.01369 1.84227 A16 2.11090 -0.00212 0.00000 0.09075 0.07103 2.18192 A17 2.14307 0.00009 0.00000 -0.02178 -0.01202 2.13105 A18 2.02921 0.00203 0.00000 -0.06890 -0.05927 1.96994 A19 1.92479 0.00058 0.00000 0.01382 0.02150 1.94628 A20 1.88077 0.00002 0.00000 0.00020 0.00943 1.89020 A21 1.97104 -0.00133 0.00000 -0.00025 -0.02943 1.94160 A22 1.87186 -0.00028 0.00000 -0.00138 -0.00576 1.86610 A23 1.94130 -0.00110 0.00000 -0.00137 0.01252 1.95381 A24 1.86949 0.00225 0.00000 -0.01192 -0.00847 1.86102 A25 2.01317 -0.00180 0.00000 0.02037 -0.02526 1.98791 A26 1.88374 0.00109 0.00000 -0.00201 0.01292 1.89666 A27 1.90092 0.00041 0.00000 0.00282 0.01463 1.91555 A28 1.91150 0.00008 0.00000 -0.03381 -0.02528 1.88621 A29 1.88395 0.00071 0.00000 0.00649 0.02513 1.90908 A30 1.86526 -0.00042 0.00000 0.00546 -0.00109 1.86417 D1 -0.77744 -0.00090 0.00000 0.14725 0.15034 -0.62710 D2 -2.93861 0.00045 0.00000 0.14072 0.14059 -2.79801 D3 1.28259 0.00017 0.00000 0.14353 0.14286 1.42545 D4 2.29104 0.00016 0.00000 0.11421 0.11656 2.40760 D5 0.12987 0.00151 0.00000 0.10767 0.10681 0.23668 D6 -1.93212 0.00122 0.00000 0.11048 0.10908 -1.82304 D7 -0.02682 -0.00045 0.00000 -0.01065 -0.00951 -0.03633 D8 3.11254 0.00039 0.00000 0.02245 0.01952 3.13206 D9 -3.09191 -0.00149 0.00000 0.02479 0.02715 -3.06476 D10 0.04745 -0.00066 0.00000 0.05789 0.05618 0.10363 D11 -3.12990 -0.00029 0.00000 0.11746 0.10921 -3.02069 D12 -1.09196 -0.00030 0.00000 0.12345 0.11992 -0.97205 D13 0.96929 0.00171 0.00000 0.10871 0.09844 1.06773 D14 -0.95531 -0.00156 0.00000 0.12100 0.11829 -0.83703 D15 1.08262 -0.00156 0.00000 0.12699 0.12899 1.21161 D16 -3.13931 0.00045 0.00000 0.11225 0.10752 -3.03179 D17 1.09878 -0.00151 0.00000 0.12542 0.12339 1.22217 D18 3.13671 -0.00152 0.00000 0.13141 0.13409 -3.01238 D19 -1.08522 0.00049 0.00000 0.11667 0.11262 -0.97260 D20 0.63034 0.00034 0.00000 -0.35553 -0.36199 0.26836 D21 -2.50916 -0.00044 0.00000 -0.38660 -0.38872 -2.89788 D22 2.78581 0.00025 0.00000 -0.36360 -0.37328 2.41253 D23 -0.35369 -0.00052 0.00000 -0.39467 -0.40001 -0.75370 D24 -1.47366 0.00007 0.00000 -0.39770 -0.39986 -1.87353 D25 1.67002 -0.00071 0.00000 -0.42877 -0.42659 1.24343 D26 -0.36998 0.00011 0.00000 0.58627 0.57646 0.20647 D27 -2.51345 0.00040 0.00000 0.61785 0.61641 -1.89704 D28 1.75075 0.00010 0.00000 0.61100 0.60266 2.35342 D29 -2.53403 0.00021 0.00000 0.61498 0.61227 -1.92177 D30 1.60568 0.00051 0.00000 0.64656 0.65222 2.25790 D31 -0.41330 0.00021 0.00000 0.63971 0.63848 0.22518 D32 1.72595 0.00005 0.00000 0.62014 0.61120 2.33715 D33 -0.41752 0.00035 0.00000 0.65172 0.65115 0.23363 D34 -2.43650 0.00005 0.00000 0.64487 0.63741 -1.79909 D35 -0.40584 -0.00066 0.00000 -0.46547 -0.46535 -0.87119 D36 1.72279 -0.00044 0.00000 -0.47993 -0.48462 1.23817 D37 -2.53571 -0.00050 0.00000 -0.48789 -0.48596 -3.02166 D38 -2.58087 0.00046 0.00000 -0.48255 -0.48091 -3.06177 D39 -0.45223 0.00067 0.00000 -0.49702 -0.50017 -0.95241 D40 1.57245 0.00061 0.00000 -0.50497 -0.50151 1.07095 D41 1.66200 0.00006 0.00000 -0.47310 -0.47568 1.18631 D42 -2.49256 0.00028 0.00000 -0.48756 -0.49495 -2.98751 D43 -0.46787 0.00021 0.00000 -0.49552 -0.49628 -0.96415 Item Value Threshold Converged? Maximum Force 0.003585 0.000450 NO RMS Force 0.001143 0.000300 NO Maximum Displacement 0.958909 0.001800 NO RMS Displacement 0.263107 0.001200 NO Predicted change in Energy= 1.464461D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.225410 2.470376 0.487830 2 6 0 0.127813 2.189827 -0.045497 3 6 0 -1.012140 4.891253 -0.163013 4 6 0 -1.730514 3.706589 0.403781 5 1 0 -1.810758 1.611705 0.846491 6 1 0 -2.736353 3.955267 0.780155 7 6 0 0.311089 3.039732 -1.298978 8 1 0 1.262564 2.789370 -1.828220 9 1 0 -0.530717 2.807014 -2.010300 10 6 0 0.212719 4.518514 -0.979317 11 1 0 1.131980 4.812640 -0.403508 12 1 0 0.225661 5.107083 -1.933435 13 1 0 -1.733435 5.480286 -0.791673 14 1 0 0.308830 1.105450 -0.243044 15 1 0 -0.718567 5.575341 0.680186 16 1 0 0.880083 2.507859 0.728391 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481337 0.000000 3 C 2.515894 2.934451 0.000000 4 C 1.338064 2.440450 1.496912 0.000000 5 H 1.099357 2.210865 3.523113 2.142655 0.000000 6 H 2.138528 3.464380 2.176820 1.102366 2.520597 7 C 2.424393 1.525498 2.543518 2.740845 3.338343 8 H 3.414068 2.196637 3.516405 3.844689 4.241024 9 H 2.614685 2.162183 2.826356 2.841925 3.350899 10 C 2.900967 2.510381 1.518409 2.519591 3.984667 11 H 3.440636 2.831197 2.158998 3.173159 4.524179 12 H 3.862688 3.476244 2.170974 3.354189 4.908428 13 H 3.309800 3.853329 1.123583 2.138953 4.201842 14 H 2.179700 1.116989 4.010445 3.367971 2.436398 15 H 3.151936 3.564363 1.124787 2.143052 4.114723 16 H 2.119523 1.125148 3.171069 2.890941 2.838603 6 7 8 9 10 6 H 0.000000 7 C 3.801040 0.000000 8 H 4.914700 1.117176 0.000000 9 H 3.737640 1.126399 1.802588 0.000000 10 C 3.479945 1.516132 2.193798 2.131867 0.000000 11 H 4.135233 2.149170 2.477998 3.060863 1.123880 12 H 4.178969 2.164203 2.541266 2.422464 1.121125 13 H 2.408769 3.223933 4.158301 3.174581 2.178929 14 H 4.294360 2.203735 2.501595 2.592943 3.492898 15 H 2.589612 3.377365 4.240119 3.864924 2.176724 16 H 3.895674 2.171836 2.600346 3.095203 2.721098 11 12 13 14 15 11 H 0.000000 12 H 1.802439 0.000000 13 H 2.967664 2.298034 0.000000 14 H 3.800866 4.344813 4.859118 0.000000 15 H 2.276100 2.818128 1.790352 4.678442 0.000000 16 H 2.580051 3.777506 4.239858 1.799102 3.459401 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.995429 1.085539 -0.030489 2 6 0 -1.411252 -0.296221 0.304457 3 6 0 1.427234 0.420109 0.102289 4 6 0 0.305137 1.381662 -0.136577 5 1 0 -1.790967 1.801185 -0.282591 6 1 0 0.656272 2.394757 -0.392612 7 6 0 -0.432801 -1.246893 -0.378185 8 1 0 -0.755171 -2.311396 -0.273334 9 1 0 -0.424008 -1.014063 -1.480223 10 6 0 0.982110 -1.031456 0.122083 11 1 0 1.040069 -1.411177 1.178284 12 1 0 1.690214 -1.653224 -0.485300 13 1 0 2.207608 0.576354 -0.690833 14 1 0 -2.471512 -0.517109 0.031105 15 1 0 1.928707 0.681712 1.074521 16 1 0 -1.331200 -0.423474 1.419516 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8489710 4.5357334 2.6151502 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.3236028400 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=883512. SCF Done: E(RAM1) = -0.105305160946E-01 A.U. after 12 cycles Convg = 0.2727D-08 -V/T = 0.9995 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 -0.005351172 0.000762795 -0.005893826 2 6 0.006988362 0.008579445 -0.001244089 3 6 -0.004276243 -0.011977740 0.002005592 4 6 -0.001030721 0.010931803 0.002901922 5 1 0.000890010 0.001884033 0.003939748 6 1 -0.000359020 -0.002839101 0.000327787 7 6 -0.008302338 -0.002828583 -0.003495927 8 1 0.001844473 0.002048484 0.003154398 9 1 0.002054813 -0.003033894 -0.000755228 10 6 0.008258809 0.000483786 0.003748681 11 1 0.000110070 0.000723206 -0.000290307 12 1 -0.000581419 -0.000520262 -0.000119804 13 1 0.000094344 -0.001571833 -0.001307195 14 1 -0.003119111 0.000240423 -0.002619344 15 1 0.000887986 -0.001608086 0.000063281 16 1 0.001891158 -0.001274477 -0.000415690 ------------------------------------------------------------------- Cartesian Forces: Max 0.011977740 RMS 0.003939360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008818649 RMS 0.002208289 Search for a saddle point. Step number 36 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00014 0.00513 0.01042 0.01594 0.02436 Eigenvalues --- 0.03315 0.03757 0.03768 0.04007 0.04143 Eigenvalues --- 0.04350 0.05156 0.06122 0.06827 0.07124 Eigenvalues --- 0.07387 0.07812 0.07871 0.08398 0.08747 Eigenvalues --- 0.09284 0.10165 0.11080 0.15978 0.16313 Eigenvalues --- 0.22524 0.29217 0.30450 0.32260 0.32360 Eigenvalues --- 0.32417 0.32886 0.33735 0.33867 0.34918 Eigenvalues --- 0.35543 0.38045 0.38630 0.41939 0.43204 Eigenvalues --- 0.47238 0.64394 Eigenvectors required to have negative eigenvalues: D33 D30 D32 D34 D27 1 0.24765 0.24453 0.24141 0.24025 0.23836 D29 D31 D26 D28 D42 1 0.23829 0.23712 0.23212 0.23095 -0.18707 RFO step: Lambda0=7.441808393D-04 Lambda=-3.18723220D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09200374 RMS(Int)= 0.00770800 Iteration 2 RMS(Cart)= 0.00711886 RMS(Int)= 0.00120175 Iteration 3 RMS(Cart)= 0.00004886 RMS(Int)= 0.00120074 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00120074 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79932 0.00519 0.00000 0.01193 0.01215 2.81147 R2 2.52858 -0.00301 0.00000 0.00037 0.00084 2.52942 R3 2.07748 -0.00066 0.00000 -0.00036 -0.00036 2.07713 R4 2.88277 -0.00598 0.00000 -0.01158 -0.01089 2.87189 R5 2.11080 -0.00028 0.00000 0.00270 0.00270 2.11350 R6 2.12622 0.00062 0.00000 -0.00022 -0.00022 2.12600 R7 2.82875 -0.00882 0.00000 -0.03122 -0.03093 2.79782 R8 2.86938 0.00246 0.00000 0.01053 0.00983 2.87921 R9 2.12326 -0.00015 0.00000 -0.00008 -0.00008 2.12318 R10 2.12554 -0.00070 0.00000 0.00093 0.00093 2.12647 R11 2.08317 -0.00020 0.00000 -0.00410 -0.00410 2.07907 R12 2.11116 -0.00038 0.00000 0.00315 0.00315 2.11430 R13 2.12859 -0.00043 0.00000 -0.00553 -0.00553 2.12306 R14 2.86507 -0.00253 0.00000 0.00430 0.00339 2.86846 R15 2.12383 0.00013 0.00000 -0.00228 -0.00228 2.12154 R16 2.11862 -0.00018 0.00000 0.00154 0.00154 2.12016 A1 2.09116 0.00046 0.00000 0.00986 0.00788 2.09904 A2 2.04421 0.00105 0.00000 0.01135 0.01153 2.05574 A3 2.14256 -0.00133 0.00000 -0.01528 -0.01516 2.12740 A4 1.87556 0.00322 0.00000 0.01752 0.01778 1.89334 A5 1.97749 -0.00140 0.00000 -0.02104 -0.02035 1.95714 A6 1.88558 -0.00003 0.00000 0.01669 0.01566 1.90124 A7 1.95635 -0.00248 0.00000 -0.01488 -0.01474 1.94161 A8 1.90430 -0.00040 0.00000 0.00180 0.00114 1.90545 A9 1.86262 0.00113 0.00000 0.00138 0.00153 1.86415 A10 1.97840 0.00706 0.00000 0.03666 0.03284 2.01125 A11 1.89512 -0.00185 0.00000 0.00789 0.00828 1.90340 A12 1.89941 -0.00278 0.00000 -0.01894 -0.01651 1.88290 A13 1.92383 -0.00203 0.00000 -0.02059 -0.01934 1.90449 A14 1.91960 -0.00287 0.00000 -0.02047 -0.01979 1.89981 A15 1.84227 0.00211 0.00000 0.01415 0.01346 1.85573 A16 2.18192 -0.00600 0.00000 -0.03947 -0.04086 2.14107 A17 2.13105 0.00007 0.00000 -0.00409 -0.00345 2.12760 A18 1.96994 0.00593 0.00000 0.04392 0.04455 2.01449 A19 1.94628 0.00109 0.00000 -0.02041 -0.02011 1.92617 A20 1.89020 0.00051 0.00000 0.00138 0.00299 1.89319 A21 1.94160 -0.00439 0.00000 0.01140 0.00714 1.94874 A22 1.86610 -0.00041 0.00000 0.00786 0.00743 1.87353 A23 1.95381 0.00016 0.00000 -0.02238 -0.02039 1.93343 A24 1.86102 0.00335 0.00000 0.02501 0.02528 1.88630 A25 1.98791 -0.00226 0.00000 0.02487 0.01959 2.00749 A26 1.89666 0.00038 0.00000 -0.01308 -0.01112 1.88554 A27 1.91555 0.00083 0.00000 -0.00814 -0.00731 1.90824 A28 1.88621 0.00177 0.00000 0.01872 0.01928 1.90549 A29 1.90908 -0.00027 0.00000 -0.02459 -0.02187 1.88720 A30 1.86417 -0.00033 0.00000 0.00144 0.00071 1.86488 D1 -0.62710 -0.00162 0.00000 -0.05828 -0.05790 -0.68499 D2 -2.79801 0.00013 0.00000 -0.03791 -0.03827 -2.83628 D3 1.42545 -0.00041 0.00000 -0.03807 -0.03814 1.38731 D4 2.40760 0.00008 0.00000 0.00101 0.00179 2.40939 D5 0.23668 0.00184 0.00000 0.02138 0.02142 0.25810 D6 -1.82304 0.00130 0.00000 0.02121 0.02154 -1.80149 D7 -0.03633 -0.00026 0.00000 0.02648 0.02678 -0.00955 D8 3.13206 -0.00022 0.00000 0.00825 0.00786 3.13992 D9 -3.06476 -0.00223 0.00000 -0.03809 -0.03719 -3.10195 D10 0.10363 -0.00218 0.00000 -0.05632 -0.05611 0.04752 D11 -3.02069 -0.00109 0.00000 -0.08358 -0.08503 -3.10572 D12 -0.97205 -0.00065 0.00000 -0.08491 -0.08573 -1.05777 D13 1.06773 0.00123 0.00000 -0.04723 -0.04878 1.01895 D14 -0.83703 -0.00223 0.00000 -0.10770 -0.10808 -0.94511 D15 1.21161 -0.00179 0.00000 -0.10903 -0.10877 1.10284 D16 -3.03179 0.00009 0.00000 -0.07135 -0.07183 -3.10362 D17 1.22217 -0.00260 0.00000 -0.11388 -0.11434 1.10782 D18 -3.01238 -0.00216 0.00000 -0.11520 -0.11503 -3.12741 D19 -0.97260 -0.00028 0.00000 -0.07753 -0.07809 -1.05069 D20 0.26836 -0.00109 0.00000 0.09608 0.09494 0.36330 D21 -2.89788 -0.00120 0.00000 0.11232 0.11217 -2.78570 D22 2.41253 -0.00025 0.00000 0.10031 0.09903 2.51156 D23 -0.75370 -0.00035 0.00000 0.11655 0.11626 -0.63744 D24 -1.87353 -0.00019 0.00000 0.11123 0.11049 -1.76304 D25 1.24343 -0.00029 0.00000 0.12747 0.12772 1.37114 D26 0.20647 0.00181 0.00000 -0.18205 -0.18390 0.02257 D27 -1.89704 0.00076 0.00000 -0.21282 -0.21354 -2.11059 D28 2.35342 0.00047 0.00000 -0.20258 -0.20420 2.14922 D29 -1.92177 0.00073 0.00000 -0.20286 -0.20334 -2.12511 D30 2.25790 -0.00032 0.00000 -0.23363 -0.23298 2.02492 D31 0.22518 -0.00060 0.00000 -0.22339 -0.22364 0.00154 D32 2.33715 0.00104 0.00000 -0.19601 -0.19738 2.13978 D33 0.23363 -0.00001 0.00000 -0.22678 -0.22702 0.00662 D34 -1.79909 -0.00030 0.00000 -0.21654 -0.21767 -2.01676 D35 -0.87119 -0.00078 0.00000 0.17007 0.16858 -0.70261 D36 1.23817 -0.00049 0.00000 0.18281 0.18160 1.41977 D37 -3.02166 -0.00005 0.00000 0.18169 0.18107 -2.84059 D38 -3.06177 0.00105 0.00000 0.20537 0.20476 -2.85701 D39 -0.95241 0.00134 0.00000 0.21812 0.21777 -0.73464 D40 1.07095 0.00177 0.00000 0.21699 0.21724 1.28819 D41 1.18631 -0.00056 0.00000 0.19288 0.19189 1.37820 D42 -2.98751 -0.00027 0.00000 0.20563 0.20490 -2.78261 D43 -0.96415 0.00017 0.00000 0.20451 0.20437 -0.75978 Item Value Threshold Converged? Maximum Force 0.008819 0.000450 NO RMS Force 0.002208 0.000300 NO Maximum Displacement 0.337922 0.001800 NO RMS Displacement 0.094449 0.001200 NO Predicted change in Energy=-1.046003D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.264252 2.481468 0.453715 2 6 0 0.112781 2.206237 -0.037681 3 6 0 -0.989690 4.874386 -0.113639 4 6 0 -1.761917 3.723114 0.406215 5 1 0 -1.861640 1.629593 0.808122 6 1 0 -2.776935 3.956633 0.760680 7 6 0 0.350623 3.031140 -1.291701 8 1 0 1.366545 2.819570 -1.709968 9 1 0 -0.401637 2.724223 -2.067651 10 6 0 0.175630 4.515571 -1.027245 11 1 0 1.115777 4.921523 -0.567114 12 1 0 0.046840 5.033205 -2.014269 13 1 0 -1.686004 5.566529 -0.659926 14 1 0 0.281669 1.117605 -0.230594 15 1 0 -0.595998 5.452660 0.767758 16 1 0 0.851052 2.514849 0.753147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.487764 0.000000 3 C 2.474536 2.887946 0.000000 4 C 1.338511 2.452031 1.480544 0.000000 5 H 1.099168 2.224014 3.484053 2.134082 0.000000 6 H 2.135076 3.471559 2.191107 1.100199 2.501026 7 C 2.440581 1.519737 2.565507 2.797244 3.356740 8 H 3.423000 2.178221 3.510325 3.883542 4.263567 9 H 2.675877 2.157247 2.964316 2.994688 3.405862 10 C 2.898978 2.513207 1.523612 2.537101 3.980944 11 H 3.558159 2.942632 2.154264 3.265682 4.646837 12 H 3.784345 3.450072 2.170717 3.293430 4.815887 13 H 3.306913 3.861914 1.123541 2.130868 4.205411 14 H 2.172158 1.118417 3.967800 3.372009 2.436152 15 H 3.061563 3.419117 1.125280 2.116934 4.027322 16 H 2.136652 1.125030 3.115617 2.899634 2.854014 6 7 8 9 10 6 H 0.000000 7 C 3.853625 0.000000 8 H 4.956354 1.118842 0.000000 9 H 3.893627 1.123473 1.806515 0.000000 10 C 3.496673 1.517926 2.181929 2.150491 0.000000 11 H 4.224601 2.164264 2.405662 3.063051 1.122673 12 H 4.102811 2.150036 2.595072 2.352738 1.121940 13 H 2.408323 3.312883 4.238683 3.421987 2.169128 14 H 4.289261 2.189136 2.502437 2.534346 3.491714 15 H 2.644736 3.316810 4.113863 3.939757 2.166929 16 H 3.903983 2.167577 2.534862 3.093537 2.762043 11 12 13 14 15 11 H 0.000000 12 H 1.802597 0.000000 13 H 2.876564 2.263057 0.000000 14 H 3.908807 4.309125 4.883542 0.000000 15 H 2.234763 2.885977 1.799822 4.534281 0.000000 16 H 2.757762 3.827201 4.212622 1.801175 3.274890 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861723 1.183751 -0.065038 2 6 0 -1.415963 -0.141885 0.320900 3 6 0 1.434656 0.285852 0.144133 4 6 0 0.462110 1.363393 -0.147534 5 1 0 -1.573057 1.982025 -0.319853 6 1 0 0.900911 2.331423 -0.431805 7 6 0 -0.581089 -1.224716 -0.342474 8 1 0 -0.994193 -2.236478 -0.102705 9 1 0 -0.645746 -1.091854 -1.456188 10 6 0 0.879727 -1.130557 0.059083 11 1 0 1.019229 -1.619179 1.060173 12 1 0 1.483389 -1.722326 -0.678583 13 1 0 2.308649 0.381292 -0.555418 14 1 0 -2.496866 -0.241384 0.051447 15 1 0 1.838838 0.456382 1.180381 16 1 0 -1.347460 -0.254930 1.438139 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7468556 4.6121316 2.6066721 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2399163188 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=883512. SCF Done: E(RAM1) = -0.115998501553E-01 A.U. after 12 cycles Convg = 0.1712D-08 -V/T = 0.9995 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 -0.000397297 -0.000965197 -0.001285447 2 6 -0.000446758 0.004400995 0.001347643 3 6 0.000999189 0.000805884 -0.002211913 4 6 0.000586994 -0.002300614 -0.000361105 5 1 0.001790844 0.000152358 0.001775744 6 1 -0.000363717 -0.000521797 0.000329317 7 6 -0.004472294 0.000181373 0.000101899 8 1 0.000642308 0.001544642 0.001172200 9 1 0.001048382 -0.001334957 -0.000611547 10 6 0.002317106 -0.001037252 0.001896291 11 1 0.000672592 -0.000839413 -0.000552488 12 1 -0.000126175 0.000542800 0.000290861 13 1 -0.000342345 -0.000331111 -0.000368185 14 1 -0.002119464 0.000084188 -0.001769904 15 1 0.000152374 0.000343058 0.000218970 16 1 0.000058260 -0.000724958 0.000027665 ------------------------------------------------------------------- Cartesian Forces: Max 0.004472294 RMS 0.001380025 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003048195 RMS 0.000827719 Search for a saddle point. Step number 37 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00012 0.00494 0.01050 0.01603 0.02435 Eigenvalues --- 0.03332 0.03757 0.03770 0.04004 0.04167 Eigenvalues --- 0.04348 0.05193 0.06151 0.06845 0.07125 Eigenvalues --- 0.07386 0.07804 0.07888 0.08407 0.08844 Eigenvalues --- 0.09285 0.10202 0.11202 0.16655 0.16988 Eigenvalues --- 0.23174 0.29429 0.30481 0.32291 0.32382 Eigenvalues --- 0.32421 0.32897 0.33821 0.33897 0.35041 Eigenvalues --- 0.35707 0.38212 0.38731 0.42063 0.43264 Eigenvalues --- 0.47343 0.64597 Eigenvectors required to have negative eigenvalues: D33 D34 D30 D32 D31 1 0.24166 0.23729 0.23453 0.23265 0.23017 D29 D27 D28 D26 D42 1 0.22553 0.22356 0.21919 0.21455 -0.20506 RFO step: Lambda0=1.421011520D-04 Lambda=-9.18329013D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07064282 RMS(Int)= 0.00295802 Iteration 2 RMS(Cart)= 0.00340999 RMS(Int)= 0.00060359 Iteration 3 RMS(Cart)= 0.00000274 RMS(Int)= 0.00060358 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00060358 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81147 -0.00305 0.00000 -0.01960 -0.01908 2.79238 R2 2.52942 -0.00159 0.00000 -0.00328 -0.00264 2.52678 R3 2.07713 -0.00052 0.00000 -0.00342 -0.00342 2.07370 R4 2.87189 -0.00184 0.00000 -0.00382 -0.00397 2.86791 R5 2.11350 -0.00010 0.00000 0.00395 0.00395 2.11746 R6 2.12600 -0.00014 0.00000 -0.00235 -0.00235 2.12365 R7 2.79782 0.00214 0.00000 0.02117 0.02132 2.81914 R8 2.87921 -0.00074 0.00000 -0.00905 -0.00953 2.86968 R9 2.12318 0.00019 0.00000 -0.00232 -0.00232 2.12086 R10 2.12647 0.00040 0.00000 0.00205 0.00205 2.12852 R11 2.07907 0.00033 0.00000 0.00183 0.00183 2.08090 R12 2.11430 -0.00015 0.00000 0.00430 0.00430 2.11861 R13 2.12306 0.00009 0.00000 -0.00108 -0.00108 2.12197 R14 2.86846 -0.00225 0.00000 -0.00166 -0.00224 2.86623 R15 2.12154 0.00003 0.00000 -0.00067 -0.00067 2.12088 R16 2.12016 0.00001 0.00000 0.00315 0.00315 2.12331 A1 2.09904 -0.00113 0.00000 -0.00742 -0.00810 2.09094 A2 2.05574 -0.00041 0.00000 -0.01371 -0.01342 2.04233 A3 2.12740 0.00155 0.00000 0.02173 0.02203 2.14943 A4 1.89334 0.00187 0.00000 0.02429 0.02288 1.91622 A5 1.95714 -0.00136 0.00000 -0.02073 -0.02004 1.93711 A6 1.90124 -0.00015 0.00000 0.00113 0.00106 1.90230 A7 1.94161 -0.00094 0.00000 -0.02445 -0.02405 1.91756 A8 1.90545 -0.00030 0.00000 0.00762 0.00789 1.91334 A9 1.86415 0.00086 0.00000 0.01273 0.01263 1.87678 A10 2.01125 0.00024 0.00000 -0.01450 -0.01652 1.99473 A11 1.90340 0.00020 0.00000 0.00675 0.00771 1.91111 A12 1.88290 -0.00043 0.00000 -0.00533 -0.00507 1.87783 A13 1.90449 -0.00001 0.00000 0.01416 0.01477 1.91926 A14 1.89981 -0.00017 0.00000 -0.00001 0.00038 1.90019 A15 1.85573 0.00016 0.00000 -0.00037 -0.00062 1.85510 A16 2.14107 -0.00031 0.00000 0.00908 0.00800 2.14907 A17 2.12760 -0.00050 0.00000 -0.00019 0.00033 2.12793 A18 2.01449 0.00081 0.00000 -0.00894 -0.00842 2.00607 A19 1.92617 0.00045 0.00000 -0.02065 -0.01960 1.90657 A20 1.89319 -0.00032 0.00000 0.00216 0.00178 1.89497 A21 1.94874 -0.00017 0.00000 0.03443 0.03244 1.98119 A22 1.87353 0.00002 0.00000 -0.00162 -0.00182 1.87171 A23 1.93343 -0.00135 0.00000 -0.02708 -0.02610 1.90733 A24 1.88630 0.00142 0.00000 0.01274 0.01265 1.89895 A25 2.00749 -0.00087 0.00000 0.01424 0.01132 2.01881 A26 1.88554 0.00096 0.00000 0.02199 0.02260 1.90814 A27 1.90824 -0.00002 0.00000 -0.02105 -0.01986 1.88837 A28 1.90549 -0.00019 0.00000 -0.01026 -0.00943 1.89606 A29 1.88720 0.00035 0.00000 -0.00133 -0.00071 1.88649 A30 1.86488 -0.00020 0.00000 -0.00505 -0.00537 1.85951 D1 -0.68499 0.00009 0.00000 0.03617 0.03607 -0.64892 D2 -2.83628 0.00087 0.00000 0.06386 0.06396 -2.77233 D3 1.38731 0.00073 0.00000 0.05991 0.05977 1.44708 D4 2.40939 0.00045 0.00000 0.05087 0.05067 2.46007 D5 0.25810 0.00123 0.00000 0.07857 0.07856 0.33666 D6 -1.80149 0.00108 0.00000 0.07462 0.07437 -1.72712 D7 -0.00955 -0.00054 0.00000 -0.04342 -0.04351 -0.05306 D8 3.13992 -0.00016 0.00000 -0.03362 -0.03357 3.10635 D9 -3.10195 -0.00085 0.00000 -0.05773 -0.05800 3.12323 D10 0.04752 -0.00048 0.00000 -0.04792 -0.04807 -0.00054 D11 -3.10572 -0.00016 0.00000 -0.09709 -0.09731 3.08016 D12 -1.05777 -0.00007 0.00000 -0.10949 -0.10944 -1.16721 D13 1.01895 0.00138 0.00000 -0.07168 -0.07203 0.94692 D14 -0.94511 -0.00120 0.00000 -0.12262 -0.12286 -1.06797 D15 1.10284 -0.00111 0.00000 -0.13503 -0.13500 0.96784 D16 -3.10362 0.00033 0.00000 -0.09721 -0.09759 3.08198 D17 1.10782 -0.00089 0.00000 -0.11683 -0.11693 0.99089 D18 -3.12741 -0.00080 0.00000 -0.12924 -0.12907 3.02670 D19 -1.05069 0.00065 0.00000 -0.09142 -0.09166 -1.14235 D20 0.36330 -0.00016 0.00000 0.08904 0.08899 0.45229 D21 -2.78570 -0.00052 0.00000 0.07985 0.07972 -2.70598 D22 2.51156 0.00017 0.00000 0.10260 0.10255 2.61411 D23 -0.63744 -0.00019 0.00000 0.09342 0.09327 -0.54417 D24 -1.76304 0.00023 0.00000 0.10283 0.10308 -1.65996 D25 1.37114 -0.00013 0.00000 0.09364 0.09381 1.46495 D26 0.02257 0.00083 0.00000 -0.12719 -0.12658 -0.10400 D27 -2.11059 0.00094 0.00000 -0.14021 -0.13977 -2.25035 D28 2.14922 0.00066 0.00000 -0.13507 -0.13489 2.01433 D29 -2.12511 0.00040 0.00000 -0.13681 -0.13633 -2.26144 D30 2.02492 0.00051 0.00000 -0.14983 -0.14952 1.87540 D31 0.00154 0.00022 0.00000 -0.14469 -0.14465 -0.14311 D32 2.13978 0.00031 0.00000 -0.14408 -0.14395 1.99583 D33 0.00662 0.00042 0.00000 -0.15711 -0.15714 -0.15052 D34 -2.01676 0.00013 0.00000 -0.15197 -0.15226 -2.16902 D35 -0.70261 -0.00037 0.00000 0.12805 0.12850 -0.57411 D36 1.41977 0.00013 0.00000 0.15883 0.15884 1.57860 D37 -2.84059 -0.00001 0.00000 0.14665 0.14715 -2.69345 D38 -2.85701 0.00014 0.00000 0.14973 0.15009 -2.70692 D39 -0.73464 0.00065 0.00000 0.18051 0.18042 -0.55422 D40 1.28819 0.00051 0.00000 0.16834 0.16873 1.45692 D41 1.37820 0.00004 0.00000 0.15936 0.15959 1.53779 D42 -2.78261 0.00054 0.00000 0.19014 0.18992 -2.59269 D43 -0.75978 0.00040 0.00000 0.17796 0.17823 -0.58155 Item Value Threshold Converged? Maximum Force 0.003048 0.000450 NO RMS Force 0.000828 0.000300 NO Maximum Displacement 0.263950 0.001800 NO RMS Displacement 0.070444 0.001200 NO Predicted change in Energy=-3.696157D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.277397 2.479307 0.455973 2 6 0 0.089623 2.202180 -0.031830 3 6 0 -0.972308 4.886978 -0.095388 4 6 0 -1.766634 3.722055 0.391994 5 1 0 -1.855875 1.625146 0.830090 6 1 0 -2.791731 3.961589 0.715051 7 6 0 0.374075 3.038053 -1.266178 8 1 0 1.433910 2.869225 -1.590451 9 1 0 -0.289530 2.682785 -2.099435 10 6 0 0.144573 4.522760 -1.057665 11 1 0 1.103699 4.988127 -0.706791 12 1 0 -0.088115 4.983346 -2.055767 13 1 0 -1.659297 5.635960 -0.571475 14 1 0 0.217918 1.114891 -0.270339 15 1 0 -0.525989 5.395386 0.805179 16 1 0 0.825925 2.460520 0.776880 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.477665 0.000000 3 C 2.488767 2.887885 0.000000 4 C 1.337113 2.436255 1.491825 0.000000 5 H 1.097356 2.204731 3.503820 2.144043 0.000000 6 H 2.134828 3.457681 2.196237 1.101166 2.519529 7 C 2.450584 1.517634 2.569440 2.792853 3.370953 8 H 3.419221 2.163644 3.477992 3.860167 4.269594 9 H 2.747253 2.156324 3.056282 3.077196 3.486281 10 C 2.913554 2.537804 1.518570 2.528903 3.995194 11 H 3.649085 3.040629 2.166530 3.324016 4.736109 12 H 3.740781 3.444241 2.152712 3.224874 4.767667 13 H 3.341551 3.891117 1.122313 2.145420 4.253194 14 H 2.150610 1.120510 3.959278 3.342818 2.402482 15 H 3.031514 3.357994 1.126366 2.123667 3.997990 16 H 2.127745 1.123785 3.143596 2.908775 2.809401 6 7 8 9 10 6 H 0.000000 7 C 3.847144 0.000000 8 H 4.936055 1.121118 0.000000 9 H 3.977145 1.122900 1.806673 0.000000 10 C 3.475531 1.516741 2.163429 2.158526 0.000000 11 H 4.271978 2.155935 2.319405 3.032350 1.122321 12 H 4.003868 2.149706 2.646239 2.309774 1.123606 13 H 2.396054 3.371400 4.273296 3.596132 2.174751 14 H 4.258247 2.171320 2.509785 2.461989 3.498404 15 H 2.682813 3.264606 3.995214 3.981319 2.163635 16 H 3.917202 2.170668 2.478093 3.093030 2.842997 11 12 13 14 15 11 H 0.000000 12 H 1.800050 0.000000 13 H 2.841153 2.257796 0.000000 14 H 3.997131 4.271575 4.904557 0.000000 15 H 2.260044 2.923444 1.799289 4.475798 0.000000 16 H 2.944016 3.901796 4.251801 1.810265 3.231394 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 -1.014694 1.067180 -0.071306 2 6 0 -1.388893 -0.310219 0.311113 3 6 0 1.388604 0.468420 0.172848 4 6 0 0.276044 1.404626 -0.160725 5 1 0 -1.833586 1.760763 -0.300542 6 1 0 0.594365 2.411096 -0.474186 7 6 0 -0.415425 -1.297359 -0.306242 8 1 0 -0.668873 -2.332640 0.041410 9 1 0 -0.546629 -1.279268 -1.421304 10 6 0 1.035778 -1.000673 0.020088 11 1 0 1.311261 -1.548551 0.960058 12 1 0 1.672666 -1.431097 -0.799423 13 1 0 2.285974 0.714290 -0.454735 14 1 0 -2.433073 -0.548525 -0.018189 15 1 0 1.687688 0.662097 1.241370 16 1 0 -1.358277 -0.400019 1.430885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7681321 4.5786537 2.5940434 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1557407459 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=883512. SCF Done: E(RAM1) = -0.114792911311E-01 A.U. after 12 cycles Convg = 0.1941D-08 -V/T = 0.9995 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 -0.003158371 0.003167709 -0.001030674 2 6 0.005266917 0.000578184 -0.001229110 3 6 -0.001922891 -0.008282550 0.004445170 4 6 -0.001157058 0.006761597 -0.000608897 5 1 -0.001163612 0.000405293 0.001317330 6 1 0.000458661 -0.000661027 0.000824194 7 6 -0.000119973 0.000013900 -0.001098312 8 1 0.000082907 0.000249807 -0.000169494 9 1 0.000219149 -0.000498534 0.000107029 10 6 0.000626248 -0.000135264 -0.002067607 11 1 -0.000557813 0.000392739 0.001160648 12 1 0.001077136 -0.000076983 -0.000333398 13 1 -0.000051268 -0.000917248 -0.000891950 14 1 -0.000025472 -0.000092960 -0.000370732 15 1 -0.000477976 -0.000226696 -0.000014403 16 1 0.000903417 -0.000677966 -0.000039793 ------------------------------------------------------------------- Cartesian Forces: Max 0.008282550 RMS 0.002079012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007121131 RMS 0.001348345 Search for a saddle point. Step number 38 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00016 0.00461 0.01051 0.01605 0.02442 Eigenvalues --- 0.03361 0.03759 0.03775 0.04002 0.04182 Eigenvalues --- 0.04363 0.05222 0.06161 0.06880 0.07124 Eigenvalues --- 0.07379 0.07818 0.07891 0.08420 0.08875 Eigenvalues --- 0.09302 0.10231 0.11268 0.16797 0.17657 Eigenvalues --- 0.23714 0.29577 0.30489 0.32298 0.32392 Eigenvalues --- 0.32424 0.32901 0.33873 0.33925 0.35133 Eigenvalues --- 0.35806 0.38304 0.38850 0.42114 0.43295 Eigenvalues --- 0.47399 0.64700 Eigenvectors required to have negative eigenvalues: D30 D33 D31 D34 D29 1 -0.24004 -0.23770 -0.23142 -0.22908 -0.22750 D32 D27 D28 D26 D42 1 -0.22516 -0.22476 -0.21614 -0.21222 0.20190 RFO step: Lambda0=6.651249153D-05 Lambda=-8.98440351D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05480989 RMS(Int)= 0.00166450 Iteration 2 RMS(Cart)= 0.00194108 RMS(Int)= 0.00049447 Iteration 3 RMS(Cart)= 0.00000091 RMS(Int)= 0.00049447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79238 0.00634 0.00000 0.02330 0.02325 2.81563 R2 2.52678 -0.00128 0.00000 -0.00081 -0.00066 2.52612 R3 2.07370 0.00075 0.00000 0.00426 0.00426 2.07796 R4 2.86791 -0.00046 0.00000 -0.00146 -0.00137 2.86654 R5 2.11746 0.00017 0.00000 0.00206 0.00206 2.11951 R6 2.12365 0.00041 0.00000 -0.00027 -0.00027 2.12338 R7 2.81914 -0.00712 0.00000 -0.03562 -0.03540 2.78374 R8 2.86968 0.00209 0.00000 0.00666 0.00653 2.87621 R9 2.12086 -0.00020 0.00000 0.00194 0.00194 2.12280 R10 2.12852 -0.00030 0.00000 0.00103 0.00103 2.12955 R11 2.08090 -0.00033 0.00000 -0.00219 -0.00219 2.07872 R12 2.11861 0.00009 0.00000 0.00154 0.00154 2.12015 R13 2.12197 -0.00005 0.00000 -0.00113 -0.00113 2.12084 R14 2.86623 -0.00112 0.00000 -0.00268 -0.00294 2.86328 R15 2.12088 0.00005 0.00000 0.00092 0.00092 2.12180 R16 2.12331 0.00004 0.00000 -0.00016 -0.00016 2.12315 A1 2.09094 0.00096 0.00000 0.01854 0.01782 2.10876 A2 2.04233 0.00096 0.00000 0.00879 0.00874 2.05106 A3 2.14943 -0.00190 0.00000 -0.02606 -0.02611 2.12332 A4 1.91622 0.00027 0.00000 0.01355 0.01347 1.92969 A5 1.93711 0.00046 0.00000 -0.01058 -0.01036 1.92675 A6 1.90230 -0.00012 0.00000 0.00895 0.00868 1.91098 A7 1.91756 -0.00053 0.00000 -0.00718 -0.00683 1.91074 A8 1.91334 0.00004 0.00000 0.00185 0.00139 1.91473 A9 1.87678 -0.00014 0.00000 -0.00679 -0.00678 1.87000 A10 1.99473 0.00407 0.00000 0.02382 0.02250 2.01722 A11 1.91111 -0.00158 0.00000 0.00719 0.00729 1.91839 A12 1.87783 -0.00124 0.00000 -0.01109 -0.01021 1.86762 A13 1.91926 -0.00151 0.00000 -0.02097 -0.02044 1.89882 A14 1.90019 -0.00079 0.00000 -0.00251 -0.00238 1.89781 A15 1.85510 0.00087 0.00000 0.00234 0.00210 1.85720 A16 2.14907 -0.00289 0.00000 -0.03446 -0.03460 2.11446 A17 2.12793 0.00067 0.00000 0.00152 0.00156 2.12949 A18 2.00607 0.00222 0.00000 0.03275 0.03278 2.03885 A19 1.90657 0.00029 0.00000 -0.00340 -0.00324 1.90333 A20 1.89497 0.00096 0.00000 -0.00147 -0.00052 1.89445 A21 1.98119 -0.00225 0.00000 0.00244 0.00053 1.98172 A22 1.87171 -0.00041 0.00000 -0.00256 -0.00284 1.86887 A23 1.90733 0.00103 0.00000 -0.00236 -0.00160 1.90572 A24 1.89895 0.00046 0.00000 0.00712 0.00748 1.90643 A25 2.01881 -0.00039 0.00000 0.01129 0.00951 2.02833 A26 1.90814 -0.00059 0.00000 -0.02693 -0.02600 1.88214 A27 1.88837 0.00060 0.00000 0.01352 0.01367 1.90205 A28 1.89606 0.00063 0.00000 0.01718 0.01734 1.91340 A29 1.88649 -0.00016 0.00000 -0.01387 -0.01295 1.87355 A30 1.85951 -0.00007 0.00000 -0.00208 -0.00224 1.85727 D1 -0.64892 -0.00046 0.00000 -0.00516 -0.00472 -0.65364 D2 -2.77233 -0.00028 0.00000 0.00174 0.00173 -2.77060 D3 1.44708 -0.00032 0.00000 0.01083 0.01087 1.45795 D4 2.46007 0.00008 0.00000 0.03646 0.03717 2.49724 D5 0.33666 0.00026 0.00000 0.04336 0.04362 0.38028 D6 -1.72712 0.00022 0.00000 0.05244 0.05276 -1.67436 D7 -0.05306 -0.00001 0.00000 0.01057 0.01087 -0.04219 D8 3.10635 0.00028 0.00000 0.02421 0.02382 3.13017 D9 3.12323 -0.00065 0.00000 -0.03446 -0.03350 3.08973 D10 -0.00054 -0.00036 0.00000 -0.02083 -0.02055 -0.02110 D11 3.08016 -0.00073 0.00000 -0.07399 -0.07455 3.00560 D12 -1.16721 -0.00052 0.00000 -0.07974 -0.08001 -1.24722 D13 0.94692 -0.00073 0.00000 -0.07012 -0.07049 0.87643 D14 -1.06797 -0.00032 0.00000 -0.08302 -0.08320 -1.15117 D15 0.96784 -0.00011 0.00000 -0.08877 -0.08865 0.87919 D16 3.08198 -0.00032 0.00000 -0.07916 -0.07913 3.00284 D17 0.99089 -0.00078 0.00000 -0.09447 -0.09464 0.89625 D18 3.02670 -0.00057 0.00000 -0.10021 -0.10010 2.92661 D19 -1.14235 -0.00078 0.00000 -0.09060 -0.09058 -1.23293 D20 0.45229 0.00007 0.00000 0.04515 0.04463 0.49692 D21 -2.70598 -0.00021 0.00000 0.03215 0.03208 -2.67390 D22 2.61411 -0.00018 0.00000 0.04052 0.03995 2.65406 D23 -0.54417 -0.00047 0.00000 0.02752 0.02740 -0.51677 D24 -1.65996 -0.00065 0.00000 0.04101 0.04063 -1.61933 D25 1.46495 -0.00093 0.00000 0.02801 0.02808 1.49303 D26 -0.10400 -0.00032 0.00000 -0.11016 -0.11115 -0.21515 D27 -2.25035 -0.00041 0.00000 -0.11965 -0.12013 -2.37049 D28 2.01433 -0.00034 0.00000 -0.11022 -0.11093 1.90340 D29 -2.26144 -0.00005 0.00000 -0.12077 -0.12109 -2.38252 D30 1.87540 -0.00013 0.00000 -0.13027 -0.13007 1.74532 D31 -0.14311 -0.00006 0.00000 -0.12084 -0.12087 -0.26397 D32 1.99583 0.00020 0.00000 -0.11045 -0.11107 1.88476 D33 -0.15052 0.00012 0.00000 -0.11994 -0.12005 -0.27058 D34 -2.16902 0.00019 0.00000 -0.11051 -0.11085 -2.27987 D35 -0.57411 -0.00036 0.00000 0.11678 0.11604 -0.45806 D36 1.57860 -0.00091 0.00000 0.10298 0.10236 1.68097 D37 -2.69345 -0.00076 0.00000 0.10215 0.10177 -2.59168 D38 -2.70692 0.00005 0.00000 0.12122 0.12102 -2.58591 D39 -0.55422 -0.00050 0.00000 0.10742 0.10734 -0.44688 D40 1.45692 -0.00035 0.00000 0.10660 0.10674 1.56366 D41 1.53779 -0.00029 0.00000 0.12159 0.12110 1.65889 D42 -2.59269 -0.00084 0.00000 0.10779 0.10742 -2.48527 D43 -0.58155 -0.00068 0.00000 0.10696 0.10682 -0.47473 Item Value Threshold Converged? Maximum Force 0.007121 0.000450 NO RMS Force 0.001348 0.000300 NO Maximum Displacement 0.204142 0.001800 NO RMS Displacement 0.054758 0.001200 NO Predicted change in Energy=-4.056891D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297181 2.498250 0.440028 2 6 0 0.082762 2.204994 -0.039309 3 6 0 -0.965524 4.868697 -0.074910 4 6 0 -1.787601 3.741058 0.396921 5 1 0 -1.886764 1.658569 0.835593 6 1 0 -2.807041 3.977703 0.735685 7 6 0 0.410423 3.039661 -1.262819 8 1 0 1.495267 2.907470 -1.516541 9 1 0 -0.181502 2.646996 -2.131724 10 6 0 0.116749 4.515448 -1.085086 11 1 0 1.055640 5.053477 -0.785572 12 1 0 -0.175272 4.922373 -2.090790 13 1 0 -1.624606 5.665222 -0.514284 14 1 0 0.186337 1.116758 -0.290302 15 1 0 -0.478151 5.324037 0.833417 16 1 0 0.819311 2.427595 0.779542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489969 0.000000 3 C 2.448301 2.862776 0.000000 4 C 1.336765 2.459278 1.473094 0.000000 5 H 1.099611 2.223301 3.461593 2.130500 0.000000 6 H 2.134448 3.477653 2.200482 1.100009 2.497053 7 C 2.471584 1.516908 2.578708 2.842183 3.404088 8 H 3.434151 2.161217 3.461243 3.890171 4.304698 9 H 2.807272 2.154856 3.127480 3.189133 3.562286 10 C 2.897285 2.536336 1.522023 2.534279 3.983068 11 H 3.683348 3.101170 2.150416 3.347350 4.776120 12 H 3.679687 3.414573 2.165907 3.191209 4.705884 13 H 3.323798 3.887658 1.123339 2.135245 4.236056 14 H 2.154700 1.121599 3.930678 3.354945 2.420526 15 H 2.968271 3.287050 1.126909 2.100241 3.926812 16 H 2.144715 1.123642 3.142404 2.944074 2.813784 6 7 8 9 10 6 H 0.000000 7 C 3.902053 0.000000 8 H 4.972703 1.121934 0.000000 9 H 4.109291 1.122300 1.804952 0.000000 10 C 3.486104 1.515184 2.161494 2.162295 0.000000 11 H 4.288568 2.167839 2.309315 3.022218 1.122809 12 H 3.975874 2.138500 2.679607 2.275754 1.123524 13 H 2.410041 3.405176 4.282911 3.715959 2.163357 14 H 4.265908 2.166463 2.534485 2.422348 3.491077 15 H 2.691820 3.225236 3.905954 4.005822 2.165265 16 H 3.944006 2.170957 2.441146 3.086298 2.886097 11 12 13 14 15 11 H 0.000000 12 H 1.798868 0.000000 13 H 2.762526 2.266664 0.000000 14 H 4.061864 4.225545 4.900838 0.000000 15 H 2.246517 2.967163 1.801962 4.405166 0.000000 16 H 3.066054 3.930893 4.257810 1.806521 3.174222 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.669057 1.299117 -0.090615 2 6 0 -1.419121 0.074146 0.305439 3 6 0 1.441368 0.090700 0.192251 4 6 0 0.665628 1.291032 -0.164730 5 1 0 -1.253699 2.204537 -0.308675 6 1 0 1.238336 2.180856 -0.465127 7 6 0 -0.762549 -1.163769 -0.275497 8 1 0 -1.257890 -2.075523 0.151210 9 1 0 -0.944201 -1.177786 -1.382909 10 6 0 0.727928 -1.237951 -0.013280 11 1 0 0.920603 -1.875287 0.890810 12 1 0 1.195032 -1.772650 -0.884036 13 1 0 2.407521 0.075111 -0.380633 14 1 0 -2.481682 0.134924 -0.048474 15 1 0 1.717957 0.188536 1.280301 16 1 0 -1.447161 -0.002368 1.426122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6876896 4.6462190 2.5866274 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0989997223 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=883512. SCF Done: E(RAM1) = -0.112553064738E-01 A.U. after 12 cycles Convg = 0.3476D-08 -V/T = 0.9995 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 0.003329182 -0.003485602 0.000967646 2 6 -0.005000772 0.000542361 0.000881821 3 6 0.003176644 0.007161792 -0.002634369 4 6 -0.000838048 -0.005592163 -0.000302327 5 1 0.001223601 -0.000633007 -0.000949080 6 1 0.000214605 0.000291937 0.000142066 7 6 -0.000039909 -0.000343781 0.002342902 8 1 -0.000187101 0.000009543 -0.000277863 9 1 -0.000275406 0.000028578 -0.000014229 10 6 -0.000822642 0.000887773 -0.000608136 11 1 0.000522334 -0.001037468 -0.000035852 12 1 -0.000279494 0.001133346 0.000463451 13 1 -0.000326607 -0.000151314 -0.000211373 14 1 -0.000360366 0.000158691 0.000027998 15 1 0.000415393 0.000790249 -0.000093557 16 1 -0.000751414 0.000239065 0.000300903 ------------------------------------------------------------------- Cartesian Forces: Max 0.007161792 RMS 0.001859637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007080100 RMS 0.001262648 Search for a saddle point. Step number 39 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 38 39 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00195 0.00443 0.01054 0.01621 0.02447 Eigenvalues --- 0.03411 0.03763 0.03776 0.04000 0.04192 Eigenvalues --- 0.04371 0.05251 0.06171 0.06954 0.07129 Eigenvalues --- 0.07377 0.07813 0.07895 0.08438 0.08963 Eigenvalues --- 0.09315 0.10269 0.11354 0.16996 0.18056 Eigenvalues --- 0.24097 0.29855 0.30502 0.32306 0.32404 Eigenvalues --- 0.32434 0.32906 0.33925 0.33965 0.35392 Eigenvalues --- 0.35886 0.38395 0.38947 0.42165 0.43347 Eigenvalues --- 0.47464 0.64877 Eigenvectors required to have negative eigenvalues: D42 D43 D41 D32 D39 1 0.22682 0.22539 0.22148 -0.21467 0.21184 D33 D40 D36 D38 D26 1 -0.21067 0.21041 0.20672 0.20650 -0.20628 RFO step: Lambda0=5.487638377D-07 Lambda=-6.51501907D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01318538 RMS(Int)= 0.00010638 Iteration 2 RMS(Cart)= 0.00010727 RMS(Int)= 0.00004410 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81563 -0.00628 0.00000 -0.01825 -0.01828 2.79735 R2 2.52612 0.00148 0.00000 0.00039 0.00040 2.52652 R3 2.07796 -0.00051 0.00000 -0.00208 -0.00208 2.07588 R4 2.86654 0.00009 0.00000 -0.00109 -0.00114 2.86540 R5 2.11951 -0.00019 0.00000 0.00068 0.00068 2.12020 R6 2.12338 -0.00023 0.00000 0.00018 0.00018 2.12355 R7 2.78374 0.00708 0.00000 0.02430 0.02434 2.80809 R8 2.87621 -0.00167 0.00000 -0.00474 -0.00470 2.87150 R9 2.12280 0.00017 0.00000 -0.00104 -0.00104 2.12176 R10 2.12955 0.00042 0.00000 -0.00089 -0.00089 2.12866 R11 2.07872 -0.00009 0.00000 0.00047 0.00047 2.07919 R12 2.12015 -0.00012 0.00000 0.00025 0.00025 2.12040 R13 2.12084 0.00015 0.00000 0.00130 0.00130 2.12214 R14 2.86328 0.00118 0.00000 0.00269 0.00268 2.86596 R15 2.12180 -0.00007 0.00000 0.00015 0.00015 2.12195 R16 2.12315 0.00007 0.00000 -0.00009 -0.00009 2.12306 A1 2.10876 -0.00105 0.00000 -0.00721 -0.00734 2.10143 A2 2.05106 -0.00103 0.00000 -0.00899 -0.00900 2.04206 A3 2.12332 0.00209 0.00000 0.01635 0.01635 2.13967 A4 1.92969 0.00035 0.00000 0.00507 0.00504 1.93474 A5 1.92675 -0.00080 0.00000 -0.00140 -0.00135 1.92540 A6 1.91098 -0.00006 0.00000 -0.00583 -0.00587 1.90511 A7 1.91074 0.00026 0.00000 -0.00409 -0.00408 1.90666 A8 1.91473 0.00003 0.00000 0.00342 0.00344 1.91817 A9 1.87000 0.00022 0.00000 0.00276 0.00276 1.87276 A10 2.01722 -0.00277 0.00000 -0.01464 -0.01463 2.00259 A11 1.91839 0.00110 0.00000 -0.00559 -0.00558 1.91281 A12 1.86762 0.00092 0.00000 0.00758 0.00758 1.87520 A13 1.89882 0.00079 0.00000 0.00766 0.00754 1.90636 A14 1.89781 0.00047 0.00000 0.00329 0.00334 1.90115 A15 1.85720 -0.00037 0.00000 0.00310 0.00308 1.86028 A16 2.11446 0.00205 0.00000 0.01820 0.01819 2.13265 A17 2.12949 -0.00074 0.00000 -0.00264 -0.00265 2.12684 A18 2.03885 -0.00131 0.00000 -0.01570 -0.01570 2.02315 A19 1.90333 -0.00004 0.00000 -0.00199 -0.00199 1.90134 A20 1.89445 -0.00129 0.00000 -0.00346 -0.00343 1.89101 A21 1.98172 0.00238 0.00000 0.01563 0.01559 1.99731 A22 1.86887 0.00034 0.00000 -0.00200 -0.00203 1.86683 A23 1.90572 -0.00128 0.00000 -0.00579 -0.00575 1.89997 A24 1.90643 -0.00021 0.00000 -0.00331 -0.00336 1.90307 A25 2.02833 -0.00072 0.00000 -0.00112 -0.00113 2.02720 A26 1.88214 0.00053 0.00000 0.01067 0.01069 1.89283 A27 1.90205 -0.00019 0.00000 -0.00952 -0.00954 1.89251 A28 1.91340 -0.00036 0.00000 -0.01316 -0.01313 1.90027 A29 1.87355 0.00086 0.00000 0.01212 0.01212 1.88566 A30 1.85727 -0.00009 0.00000 0.00102 0.00107 1.85834 D1 -0.65364 0.00051 0.00000 0.01926 0.01920 -0.63444 D2 -2.77060 0.00049 0.00000 0.02198 0.02189 -2.74871 D3 1.45795 0.00073 0.00000 0.02297 0.02286 1.48081 D4 2.49724 -0.00003 0.00000 0.00161 0.00170 2.49894 D5 0.38028 -0.00005 0.00000 0.00432 0.00439 0.38467 D6 -1.67436 0.00019 0.00000 0.00531 0.00537 -1.66899 D7 -0.04219 -0.00004 0.00000 -0.00753 -0.00755 -0.04974 D8 3.13017 0.00002 0.00000 -0.00137 -0.00135 3.12881 D9 3.08973 0.00050 0.00000 0.01072 0.01081 3.10054 D10 -0.02110 0.00057 0.00000 0.01688 0.01700 -0.00409 D11 3.00560 0.00083 0.00000 -0.01191 -0.01195 2.99365 D12 -1.24722 0.00050 0.00000 -0.01728 -0.01733 -1.26455 D13 0.87643 0.00089 0.00000 -0.01364 -0.01372 0.86270 D14 -1.15117 0.00022 0.00000 -0.01307 -0.01308 -1.16425 D15 0.87919 -0.00010 0.00000 -0.01845 -0.01845 0.86074 D16 3.00284 0.00028 0.00000 -0.01481 -0.01485 2.98799 D17 0.89625 0.00065 0.00000 -0.01012 -0.01013 0.88612 D18 2.92661 0.00033 0.00000 -0.01550 -0.01550 2.91111 D19 -1.23293 0.00071 0.00000 -0.01186 -0.01190 -1.24483 D20 0.49692 0.00000 0.00000 -0.00290 -0.00286 0.49407 D21 -2.67390 -0.00006 0.00000 -0.00857 -0.00852 -2.68243 D22 2.65406 -0.00013 0.00000 -0.00821 -0.00813 2.64593 D23 -0.51677 -0.00019 0.00000 -0.01388 -0.01380 -0.53057 D24 -1.61933 0.00050 0.00000 -0.00328 -0.00324 -1.62257 D25 1.49303 0.00044 0.00000 -0.00895 -0.00891 1.48412 D26 -0.21515 0.00028 0.00000 0.00309 0.00311 -0.21204 D27 -2.37049 0.00085 0.00000 0.01273 0.01271 -2.35778 D28 1.90340 0.00077 0.00000 0.01079 0.01077 1.91418 D29 -2.38252 0.00022 0.00000 0.01511 0.01517 -2.36735 D30 1.74532 0.00078 0.00000 0.02475 0.02477 1.77010 D31 -0.26397 0.00070 0.00000 0.02281 0.02284 -0.24114 D32 1.88476 -0.00003 0.00000 0.00554 0.00557 1.89033 D33 -0.27058 0.00054 0.00000 0.01518 0.01517 -0.25540 D34 -2.27987 0.00046 0.00000 0.01324 0.01324 -2.26664 D35 -0.45806 0.00066 0.00000 0.01145 0.01139 -0.44667 D36 1.68097 0.00054 0.00000 0.01420 0.01421 1.69517 D37 -2.59168 0.00072 0.00000 0.01521 0.01518 -2.57650 D38 -2.58591 0.00003 0.00000 0.00758 0.00755 -2.57836 D39 -0.44688 -0.00009 0.00000 0.01033 0.01036 -0.43652 D40 1.56366 0.00009 0.00000 0.01134 0.01133 1.57499 D41 1.65889 0.00046 0.00000 0.01514 0.01508 1.67397 D42 -2.48527 0.00034 0.00000 0.01789 0.01789 -2.46737 D43 -0.47473 0.00052 0.00000 0.01889 0.01887 -0.45586 Item Value Threshold Converged? Maximum Force 0.007080 0.000450 NO RMS Force 0.001263 0.000300 NO Maximum Displacement 0.051239 0.001800 NO RMS Displacement 0.013172 0.001200 NO Predicted change in Energy=-3.293292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.292895 2.489867 0.447170 2 6 0 0.074886 2.198212 -0.037998 3 6 0 -0.963021 4.882799 -0.079674 4 6 0 -1.777334 3.734993 0.397356 5 1 0 -1.876095 1.643032 0.833783 6 1 0 -2.794485 3.976561 0.740310 7 6 0 0.408515 3.043062 -1.252124 8 1 0 1.495571 2.913649 -1.498276 9 1 0 -0.174689 2.649778 -2.127511 10 6 0 0.115922 4.521980 -1.086986 11 1 0 1.063705 5.049667 -0.796928 12 1 0 -0.182804 4.931624 -2.089558 13 1 0 -1.636666 5.663879 -0.523264 14 1 0 0.170218 1.112742 -0.305319 15 1 0 -0.478359 5.351151 0.822885 16 1 0 0.810377 2.405313 0.785984 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480296 0.000000 3 C 2.472348 2.878541 0.000000 4 C 1.336975 2.445803 1.485975 0.000000 5 H 1.098509 2.207840 3.487722 2.139282 0.000000 6 H 2.133299 3.464330 2.201795 1.100258 2.509490 7 C 2.467473 1.516306 2.576893 2.824445 3.395665 8 H 3.426352 2.159307 3.454657 3.870392 4.291981 9 H 2.811572 2.152269 3.130732 3.181370 3.560560 10 C 2.909963 2.549894 1.519534 2.531213 3.993223 11 H 3.695121 3.111998 2.156366 3.350550 4.786106 12 H 3.691811 3.427367 2.156560 3.187348 4.714657 13 H 3.336806 3.895606 1.122789 2.141945 4.250425 14 H 2.145556 1.121960 3.943156 3.341095 2.401283 15 H 2.998596 3.314849 1.126439 2.116691 3.962819 16 H 2.132064 1.123737 3.167371 2.935189 2.792936 6 7 8 9 10 6 H 0.000000 7 C 3.885926 0.000000 8 H 4.954355 1.122065 0.000000 9 H 4.104642 1.122987 1.804254 0.000000 10 C 3.479506 1.516601 2.158546 2.161547 0.000000 11 H 4.289556 2.159384 2.289316 3.010570 1.122889 12 H 3.967515 2.148864 2.690498 2.282176 1.123475 13 H 2.405038 3.403334 4.280809 3.714268 2.166398 14 H 4.252560 2.163183 2.534358 2.408698 3.498122 15 H 2.694579 3.227923 3.902000 4.011791 2.165249 16 H 3.932676 2.173040 2.438388 3.085218 2.910423 11 12 13 14 15 11 H 0.000000 12 H 1.799614 0.000000 13 H 2.782832 2.259023 0.000000 14 H 4.066863 4.229893 4.901549 0.000000 15 H 2.256690 2.957310 1.803218 4.433690 0.000000 16 H 3.092311 3.954414 4.280234 1.808725 3.215612 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.942379 1.126282 -0.086309 2 6 0 -1.407257 -0.225201 0.299254 3 6 0 1.402182 0.392281 0.190789 4 6 0 0.364894 1.396108 -0.162038 5 1 0 -1.714962 1.874705 -0.309243 6 1 0 0.736883 2.388513 -0.457547 7 6 0 -0.492420 -1.292983 -0.268282 8 1 0 -0.778801 -2.286785 0.166889 9 1 0 -0.668413 -1.357222 -1.375530 10 6 0 0.983650 -1.053906 -0.015026 11 1 0 1.298454 -1.646552 0.885278 12 1 0 1.557972 -1.469314 -0.886683 13 1 0 2.336955 0.593972 -0.397579 14 1 0 -2.452016 -0.398246 -0.071324 15 1 0 1.665431 0.545686 1.275239 16 1 0 -1.433529 -0.300244 1.420174 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7235056 4.6023870 2.5795426 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0495810600 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=883512. SCF Done: E(RAM1) = -0.114532336123E-01 A.U. after 12 cycles Convg = 0.2887D-08 -V/T = 0.9995 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 -0.001459266 0.001503384 -0.000138594 2 6 0.002017916 -0.000455664 -0.000658574 3 6 -0.001453130 -0.003579507 0.001283356 4 6 0.000681967 0.002577614 0.000010857 5 1 -0.000487605 0.000129778 0.000229727 6 1 0.000113057 0.000037233 0.000051841 7 6 0.000201958 0.000347338 -0.000564645 8 1 -0.000032907 -0.000219065 -0.000281172 9 1 -0.000227776 0.000130315 0.000129925 10 6 0.000103036 -0.000166206 -0.000084071 11 1 -0.000110056 0.000000728 0.000380306 12 1 0.000554293 -0.000022191 -0.000139957 13 1 -0.000158716 -0.000332984 -0.000144392 14 1 0.000324945 -0.000057937 0.000073070 15 1 -0.000306627 0.000063243 -0.000138184 16 1 0.000238910 0.000043921 -0.000009492 ------------------------------------------------------------------- Cartesian Forces: Max 0.003579507 RMS 0.000851446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003466881 RMS 0.000551069 Search for a saddle point. Step number 40 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00704 0.00029 0.01049 0.01577 0.02447 Eigenvalues --- 0.03368 0.03764 0.03780 0.03999 0.04193 Eigenvalues --- 0.04403 0.05232 0.06166 0.07044 0.07134 Eigenvalues --- 0.07379 0.07829 0.07903 0.08453 0.08947 Eigenvalues --- 0.09339 0.10394 0.11431 0.17241 0.18098 Eigenvalues --- 0.24230 0.30471 0.30693 0.32315 0.32413 Eigenvalues --- 0.32486 0.32906 0.33928 0.34110 0.35827 Eigenvalues --- 0.37225 0.38954 0.39026 0.42172 0.43650 Eigenvalues --- 0.47472 0.64955 Eigenvectors required to have negative eigenvalues: D18 D12 D19 D13 D15 1 -0.23272 -0.22931 -0.22329 -0.21988 -0.20969 D25 D24 D17 D23 D22 1 -0.20704 -0.20695 -0.20343 -0.20192 -0.20183 RFO step: Lambda0=1.186767658D-05 Lambda=-5.67637217D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07062779 RMS(Int)= 0.00291601 Iteration 2 RMS(Cart)= 0.00349434 RMS(Int)= 0.00075215 Iteration 3 RMS(Cart)= 0.00000287 RMS(Int)= 0.00075215 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00075215 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79735 0.00256 0.00000 0.00600 0.00657 2.80392 R2 2.52652 -0.00063 0.00000 0.00043 0.00115 2.52766 R3 2.07588 0.00024 0.00000 0.00072 0.00072 2.07660 R4 2.86540 -0.00005 0.00000 0.00245 0.00245 2.86785 R5 2.12020 0.00007 0.00000 -0.00259 -0.00259 2.11760 R6 2.12355 0.00016 0.00000 0.00037 0.00037 2.12393 R7 2.80809 -0.00347 0.00000 -0.00446 -0.00427 2.80382 R8 2.87150 0.00063 0.00000 0.00318 0.00254 2.87404 R9 2.12176 -0.00008 0.00000 0.00069 0.00069 2.12246 R10 2.12866 -0.00022 0.00000 -0.00052 -0.00052 2.12814 R11 2.07919 -0.00008 0.00000 0.00089 0.00089 2.08008 R12 2.12040 0.00006 0.00000 -0.00225 -0.00225 2.11814 R13 2.12214 -0.00003 0.00000 -0.00050 -0.00050 2.12164 R14 2.86596 -0.00054 0.00000 0.00034 -0.00040 2.86556 R15 2.12195 0.00001 0.00000 -0.00024 -0.00024 2.12171 R16 2.12306 -0.00003 0.00000 -0.00058 -0.00058 2.12248 A1 2.10143 0.00033 0.00000 0.00346 0.00273 2.10416 A2 2.04206 0.00035 0.00000 0.00494 0.00529 2.04735 A3 2.13967 -0.00068 0.00000 -0.00847 -0.00812 2.13155 A4 1.93474 -0.00018 0.00000 -0.01678 -0.01776 1.91698 A5 1.92540 0.00035 0.00000 0.01072 0.01137 1.93677 A6 1.90511 0.00001 0.00000 0.00043 0.00028 1.90539 A7 1.90666 -0.00004 0.00000 0.01298 0.01336 1.92001 A8 1.91817 -0.00003 0.00000 -0.00491 -0.00478 1.91339 A9 1.87276 -0.00011 0.00000 -0.00199 -0.00211 1.87066 A10 2.00259 0.00135 0.00000 0.00809 0.00529 2.00787 A11 1.91281 -0.00062 0.00000 -0.00343 -0.00259 1.91022 A12 1.87520 -0.00041 0.00000 -0.00032 0.00056 1.87576 A13 1.90636 -0.00034 0.00000 -0.00037 0.00055 1.90691 A14 1.90115 -0.00023 0.00000 -0.00083 -0.00020 1.90095 A15 1.86028 0.00019 0.00000 -0.00398 -0.00433 1.85595 A16 2.13265 -0.00071 0.00000 0.00934 0.00821 2.14086 A17 2.12684 0.00040 0.00000 -0.00348 -0.00295 2.12389 A18 2.02315 0.00031 0.00000 -0.00542 -0.00490 2.01825 A19 1.90134 -0.00004 0.00000 0.00838 0.00925 1.91059 A20 1.89101 0.00053 0.00000 0.00232 0.00293 1.89394 A21 1.99731 -0.00083 0.00000 -0.02075 -0.02346 1.97385 A22 1.86683 -0.00014 0.00000 0.00587 0.00544 1.87228 A23 1.89997 0.00059 0.00000 0.00989 0.01105 1.91102 A24 1.90307 -0.00007 0.00000 -0.00410 -0.00372 1.89936 A25 2.02720 0.00004 0.00000 -0.00084 -0.00466 2.02254 A26 1.89283 -0.00006 0.00000 -0.00313 -0.00198 1.89085 A27 1.89251 0.00014 0.00000 0.00391 0.00505 1.89755 A28 1.90027 0.00010 0.00000 0.00234 0.00345 1.90372 A29 1.88566 -0.00020 0.00000 -0.00519 -0.00401 1.88166 A30 1.85834 -0.00003 0.00000 0.00334 0.00279 1.86113 D1 -0.63444 -0.00009 0.00000 -0.00814 -0.00797 -0.64241 D2 -2.74871 -0.00015 0.00000 -0.02053 -0.02047 -2.76918 D3 1.48081 -0.00023 0.00000 -0.02465 -0.02478 1.45602 D4 2.49894 0.00003 0.00000 -0.01692 -0.01676 2.48218 D5 0.38467 -0.00004 0.00000 -0.02930 -0.02926 0.35541 D6 -1.66899 -0.00012 0.00000 -0.03342 -0.03358 -1.70258 D7 -0.04974 0.00002 0.00000 0.01592 0.01607 -0.03367 D8 3.12881 -0.00001 0.00000 0.00096 0.00094 3.12975 D9 3.10054 -0.00010 0.00000 0.02513 0.02523 3.12577 D10 -0.00409 -0.00013 0.00000 0.01017 0.01010 0.00601 D11 2.99365 -0.00021 0.00000 0.08036 0.07980 3.07345 D12 -1.26455 -0.00011 0.00000 0.09308 0.09295 -1.17159 D13 0.86270 -0.00037 0.00000 0.07555 0.07486 0.93756 D14 -1.16425 0.00008 0.00000 0.09153 0.09125 -1.07300 D15 0.86074 0.00019 0.00000 0.10425 0.10439 0.96514 D16 2.98799 -0.00008 0.00000 0.08672 0.08630 3.07429 D17 0.88612 -0.00009 0.00000 0.09392 0.09377 0.97989 D18 2.91111 0.00002 0.00000 0.10664 0.10692 3.01802 D19 -1.24483 -0.00025 0.00000 0.08911 0.08882 -1.15601 D20 0.49407 -0.00007 0.00000 -0.08983 -0.09009 0.40398 D21 -2.68243 -0.00003 0.00000 -0.07569 -0.07579 -2.75822 D22 2.64593 -0.00003 0.00000 -0.08712 -0.08754 2.55838 D23 -0.53057 0.00001 0.00000 -0.07298 -0.07324 -0.60381 D24 -1.62257 -0.00035 0.00000 -0.09377 -0.09369 -1.71626 D25 1.48412 -0.00031 0.00000 -0.07963 -0.07939 1.40473 D26 -0.21204 0.00000 0.00000 0.15490 0.15486 -0.05718 D27 -2.35778 -0.00010 0.00000 0.15491 0.15520 -2.20258 D28 1.91418 -0.00012 0.00000 0.15057 0.15030 2.06447 D29 -2.36735 0.00012 0.00000 0.15387 0.15401 -2.21334 D30 1.77010 0.00001 0.00000 0.15388 0.15435 1.92444 D31 -0.24114 0.00000 0.00000 0.14953 0.14945 -0.09169 D32 1.89033 0.00021 0.00000 0.15929 0.15899 2.04932 D33 -0.25540 0.00010 0.00000 0.15930 0.15933 -0.09607 D34 -2.26664 0.00009 0.00000 0.15495 0.15443 -2.11221 D35 -0.44667 -0.00036 0.00000 -0.15293 -0.15277 -0.59944 D36 1.69517 -0.00033 0.00000 -0.15581 -0.15600 1.53918 D37 -2.57650 -0.00042 0.00000 -0.15341 -0.15305 -2.72955 D38 -2.57836 -0.00018 0.00000 -0.15693 -0.15673 -2.73509 D39 -0.43652 -0.00015 0.00000 -0.15981 -0.15996 -0.59647 D40 1.57499 -0.00024 0.00000 -0.15742 -0.15701 1.41798 D41 1.67397 -0.00030 0.00000 -0.16715 -0.16733 1.50664 D42 -2.46737 -0.00027 0.00000 -0.17003 -0.17056 -2.63793 D43 -0.45586 -0.00035 0.00000 -0.16764 -0.16761 -0.62347 Item Value Threshold Converged? Maximum Force 0.003467 0.000450 NO RMS Force 0.000551 0.000300 NO Maximum Displacement 0.268094 0.001800 NO RMS Displacement 0.070752 0.001200 NO Predicted change in Energy=-4.395067D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.273574 2.487423 0.457913 2 6 0 0.092333 2.197286 -0.043783 3 6 0 -0.985310 4.881561 -0.105716 4 6 0 -1.767603 3.729342 0.405978 5 1 0 -1.855719 1.642907 0.852198 6 1 0 -2.782293 3.963393 0.762668 7 6 0 0.378007 3.037516 -1.274847 8 1 0 1.434985 2.866876 -1.606565 9 1 0 -0.292348 2.691242 -2.106245 10 6 0 0.151610 4.519788 -1.048902 11 1 0 1.097178 4.979552 -0.655059 12 1 0 -0.044355 4.993639 -2.048185 13 1 0 -1.675723 5.604405 -0.617875 14 1 0 0.207603 1.109465 -0.286835 15 1 0 -0.561769 5.425020 0.785076 16 1 0 0.839823 2.438892 0.760027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483773 0.000000 3 C 2.476422 2.893178 0.000000 4 C 1.337581 2.451294 1.483718 0.000000 5 H 1.098891 2.214730 3.487705 2.135436 0.000000 6 H 2.132509 3.468858 2.196877 1.100729 2.500242 7 C 2.456172 1.517601 2.574102 2.812017 3.385083 8 H 3.426710 2.166413 3.488457 3.879529 4.286297 9 H 2.753045 2.155393 3.046278 3.092781 3.506497 10 C 2.903816 2.531362 1.520878 2.534731 3.989987 11 H 3.615228 3.020657 2.155954 3.300878 4.703682 12 H 3.751350 3.443240 2.161283 3.254373 4.787553 13 H 3.321839 3.881245 1.123156 2.138359 4.229300 14 H 2.155761 1.120587 3.960373 3.353384 2.416455 15 H 3.040259 3.396045 1.126164 2.114964 3.997898 16 H 2.135434 1.123933 3.169740 2.930748 2.812123 6 7 8 9 10 6 H 0.000000 7 C 3.872494 0.000000 8 H 4.959944 1.120873 0.000000 9 H 4.006103 1.122722 1.806711 0.000000 10 C 3.492728 1.516389 2.165677 2.158391 0.000000 11 H 4.253566 2.161677 2.341554 3.045174 1.122761 12 H 4.056920 2.145428 2.628041 2.316442 1.123166 13 H 2.413154 3.352363 4.260056 3.551829 2.168254 14 H 4.264486 2.173151 2.517269 2.462158 3.494880 15 H 2.658492 3.290385 4.031262 3.988216 2.166063 16 H 3.929865 2.170792 2.477528 3.092088 2.841829 11 12 13 14 15 11 H 0.000000 12 H 1.801137 0.000000 13 H 2.842675 2.253926 0.000000 14 H 3.988045 4.272311 4.884771 0.000000 15 H 2.241547 2.912245 1.800373 4.512753 0.000000 16 H 2.919529 3.898020 4.271657 1.806377 3.298795 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882296 1.171745 -0.069484 2 6 0 -1.419448 -0.160395 0.302611 3 6 0 1.430513 0.315714 0.155891 4 6 0 0.437303 1.373902 -0.152641 5 1 0 -1.610020 1.966163 -0.285996 6 1 0 0.855722 2.351292 -0.437663 7 6 0 -0.558458 -1.251377 -0.306953 8 1 0 -0.926660 -2.253064 0.035693 9 1 0 -0.676289 -1.216765 -1.422938 10 6 0 0.912115 -1.108921 0.034455 11 1 0 1.118034 -1.643276 1.000196 12 1 0 1.502220 -1.640834 -0.759489 13 1 0 2.328480 0.440929 -0.507023 14 1 0 -2.480855 -0.274262 -0.038217 15 1 0 1.788814 0.485238 1.209992 16 1 0 -1.417820 -0.259429 1.422171 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7354281 4.6017558 2.5858364 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1014307655 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=883512. SCF Done: E(RAM1) = -0.119697782973E-01 A.U. after 11 cycles Convg = 0.5476D-08 -V/T = 0.9994 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 -0.000523775 0.000710086 -0.000196837 2 6 0.000388292 0.001530855 0.000005923 3 6 -0.000523375 -0.002200911 0.000369414 4 6 0.000429395 0.000458899 -0.000589303 5 1 0.000477690 -0.000010944 0.000540079 6 1 0.000161038 -0.000059447 0.000220242 7 6 -0.001552701 0.000093807 0.000392961 8 1 0.000060558 0.000420182 0.000075592 9 1 0.000234399 -0.000430618 -0.000130857 10 6 0.001032761 0.000158468 -0.000023116 11 1 0.000239893 -0.000591325 0.000092562 12 1 0.000447563 0.000479733 0.000110638 13 1 -0.000395132 -0.000591226 -0.000312496 14 1 -0.000585266 0.000080875 -0.000571634 15 1 -0.000012826 0.000211907 -0.000076303 16 1 0.000121488 -0.000260342 0.000093136 ------------------------------------------------------------------- Cartesian Forces: Max 0.002200911 RMS 0.000582662 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001431599 RMS 0.000389071 Search for a saddle point. Step number 41 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 38 40 41 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 Eigenvalues --- -0.00189 0.00039 0.01057 0.01547 0.02449 Eigenvalues --- 0.03291 0.03757 0.03776 0.04002 0.04197 Eigenvalues --- 0.04436 0.05207 0.06143 0.07024 0.07144 Eigenvalues --- 0.07386 0.07821 0.07904 0.08453 0.08921 Eigenvalues --- 0.09318 0.10411 0.11406 0.17076 0.17596 Eigenvalues --- 0.23783 0.30453 0.30705 0.32312 0.32413 Eigenvalues --- 0.32476 0.32903 0.33898 0.34101 0.35789 Eigenvalues --- 0.37289 0.38732 0.39100 0.42102 0.43671 Eigenvalues --- 0.47396 0.64798 Eigenvectors required to have negative eigenvalues: D34 D33 D31 D30 D32 1 0.24008 0.23943 0.23619 0.23554 0.23341 D29 D24 D25 D22 D23 1 0.22952 -0.22688 -0.21685 -0.21604 -0.20601 RFO step: Lambda0=4.707277165D-04 Lambda=-1.68603302D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07319293 RMS(Int)= 0.00288579 Iteration 2 RMS(Cart)= 0.00344329 RMS(Int)= 0.00076803 Iteration 3 RMS(Cart)= 0.00000467 RMS(Int)= 0.00076802 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00076802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80392 -0.00032 0.00000 -0.00525 -0.00535 2.79858 R2 2.52766 -0.00123 0.00000 0.00564 0.00594 2.53360 R3 2.07660 -0.00005 0.00000 -0.00213 -0.00213 2.07447 R4 2.86785 -0.00085 0.00000 0.00041 -0.00040 2.86745 R5 2.11760 -0.00001 0.00000 -0.00204 -0.00204 2.11556 R6 2.12393 0.00009 0.00000 -0.00139 -0.00139 2.12254 R7 2.80382 -0.00143 0.00000 0.01987 0.02024 2.82406 R8 2.87404 0.00020 0.00000 0.00421 0.00459 2.87863 R9 2.12246 0.00000 0.00000 -0.00417 -0.00417 2.11828 R10 2.12814 0.00004 0.00000 0.00273 0.00273 2.13087 R11 2.08008 -0.00009 0.00000 -0.00292 -0.00292 2.07715 R12 2.11814 -0.00003 0.00000 -0.00315 -0.00315 2.11500 R13 2.12164 0.00009 0.00000 -0.00100 -0.00100 2.12063 R14 2.86556 -0.00104 0.00000 0.00037 0.00027 2.86583 R15 2.12171 -0.00001 0.00000 -0.00141 -0.00141 2.12030 R16 2.12248 0.00003 0.00000 -0.00059 -0.00059 2.12189 A1 2.10416 -0.00027 0.00000 -0.02189 -0.02371 2.08045 A2 2.04735 -0.00015 0.00000 0.00960 0.01043 2.05778 A3 2.13155 0.00041 0.00000 0.01258 0.01341 2.14496 A4 1.91698 0.00070 0.00000 -0.02930 -0.03264 1.88433 A5 1.93677 -0.00041 0.00000 0.00486 0.00575 1.94252 A6 1.90539 -0.00009 0.00000 0.00855 0.00951 1.91490 A7 1.92001 -0.00036 0.00000 0.00901 0.01049 1.93050 A8 1.91339 -0.00012 0.00000 0.00014 0.00042 1.91382 A9 1.87066 0.00026 0.00000 0.00777 0.00724 1.87790 A10 2.00787 0.00121 0.00000 -0.00663 -0.00793 1.99994 A11 1.91022 -0.00048 0.00000 0.02280 0.02333 1.93355 A12 1.87576 -0.00046 0.00000 -0.01734 -0.01735 1.85841 A13 1.90691 -0.00027 0.00000 0.00878 0.00916 1.91607 A14 1.90095 -0.00035 0.00000 -0.00872 -0.00878 1.89217 A15 1.85595 0.00030 0.00000 0.00096 0.00097 1.85691 A16 2.14086 -0.00054 0.00000 -0.01607 -0.01730 2.12356 A17 2.12389 0.00018 0.00000 0.00213 0.00274 2.12663 A18 2.01825 0.00035 0.00000 0.01394 0.01456 2.03281 A19 1.91059 0.00019 0.00000 0.01714 0.01854 1.92913 A20 1.89394 0.00002 0.00000 -0.00354 -0.00323 1.89071 A21 1.97385 -0.00028 0.00000 -0.03518 -0.03831 1.93553 A22 1.87228 -0.00008 0.00000 0.00952 0.00896 1.88123 A23 1.91102 -0.00028 0.00000 0.00339 0.00430 1.91532 A24 1.89936 0.00045 0.00000 0.01080 0.01152 1.91088 A25 2.02254 -0.00094 0.00000 -0.02195 -0.02370 1.99884 A26 1.89085 0.00057 0.00000 -0.00071 -0.00060 1.89025 A27 1.89755 0.00025 0.00000 0.00958 0.01053 1.90808 A28 1.90372 0.00003 0.00000 0.01387 0.01456 1.91828 A29 1.88166 0.00033 0.00000 -0.00099 -0.00067 1.88099 A30 1.86113 -0.00021 0.00000 0.00192 0.00163 1.86276 D1 -0.64241 0.00004 0.00000 -0.08791 -0.08671 -0.72912 D2 -2.76918 0.00030 0.00000 -0.08268 -0.08176 -2.85094 D3 1.45602 0.00028 0.00000 -0.10039 -0.10021 1.35581 D4 2.48218 0.00012 0.00000 -0.06895 -0.06821 2.41397 D5 0.35541 0.00037 0.00000 -0.06372 -0.06326 0.29215 D6 -1.70258 0.00035 0.00000 -0.08143 -0.08171 -1.78429 D7 -0.03367 -0.00022 0.00000 -0.01945 -0.01928 -0.05295 D8 3.12975 0.00000 0.00000 -0.01965 -0.01980 3.10996 D9 3.12577 -0.00029 0.00000 -0.03929 -0.03870 3.08707 D10 0.00601 -0.00007 0.00000 -0.03949 -0.03921 -0.03321 D11 3.07345 -0.00003 0.00000 0.13582 0.13557 -3.07416 D12 -1.17159 -0.00002 0.00000 0.15469 0.15491 -1.01668 D13 0.93756 0.00038 0.00000 0.14319 0.14319 1.08075 D14 -1.07300 -0.00032 0.00000 0.12848 0.12809 -0.94491 D15 0.96514 -0.00030 0.00000 0.14735 0.14743 1.11257 D16 3.07429 0.00010 0.00000 0.13585 0.13571 -3.07319 D17 0.97989 -0.00029 0.00000 0.14337 0.14352 1.12341 D18 3.01802 -0.00027 0.00000 0.16224 0.16287 -3.10230 D19 -1.15601 0.00013 0.00000 0.15074 0.15114 -1.00487 D20 0.40398 -0.00002 0.00000 0.07680 0.07640 0.48038 D21 -2.75822 -0.00023 0.00000 0.07689 0.07678 -2.68143 D22 2.55838 0.00012 0.00000 0.10167 0.10148 2.65987 D23 -0.60381 -0.00009 0.00000 0.10175 0.10186 -0.50195 D24 -1.71626 -0.00003 0.00000 0.10518 0.10500 -1.61126 D25 1.40473 -0.00023 0.00000 0.10526 0.10538 1.51011 D26 -0.05718 0.00029 0.00000 -0.01765 -0.01735 -0.07453 D27 -2.20258 0.00047 0.00000 -0.01981 -0.01934 -2.22192 D28 2.06447 0.00027 0.00000 -0.02677 -0.02656 2.03791 D29 -2.21334 0.00027 0.00000 -0.04993 -0.04985 -2.26319 D30 1.92444 0.00044 0.00000 -0.05210 -0.05184 1.87261 D31 -0.09169 0.00025 0.00000 -0.05906 -0.05906 -0.15075 D32 2.04932 0.00025 0.00000 -0.05108 -0.05112 1.99820 D33 -0.09607 0.00042 0.00000 -0.05325 -0.05311 -0.14918 D34 -2.11221 0.00023 0.00000 -0.06021 -0.06033 -2.17254 D35 -0.59944 -0.00023 0.00000 -0.08334 -0.08212 -0.68156 D36 1.53918 -0.00012 0.00000 -0.08903 -0.08853 1.45064 D37 -2.72955 -0.00017 0.00000 -0.08008 -0.07931 -2.80886 D38 -2.73509 -0.00007 0.00000 -0.08362 -0.08279 -2.81788 D39 -0.59647 0.00003 0.00000 -0.08931 -0.08920 -0.68568 D40 1.41798 -0.00002 0.00000 -0.08036 -0.07998 1.33801 D41 1.50664 -0.00008 0.00000 -0.10313 -0.10282 1.40382 D42 -2.63793 0.00003 0.00000 -0.10882 -0.10923 -2.74716 D43 -0.62347 -0.00002 0.00000 -0.09987 -0.10000 -0.72348 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.000389 0.000300 NO Maximum Displacement 0.289434 0.001800 NO RMS Displacement 0.074162 0.001200 NO Predicted change in Energy= 1.969074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.278202 2.472753 0.431374 2 6 0 0.114487 2.238370 -0.014358 3 6 0 -0.966717 4.872722 -0.095838 4 6 0 -1.788387 3.710538 0.359690 5 1 0 -1.847811 1.614084 0.809949 6 1 0 -2.825696 3.928073 0.651010 7 6 0 0.335687 3.026005 -1.292312 8 1 0 1.355802 2.824224 -1.706167 9 1 0 -0.416220 2.684346 -2.052059 10 6 0 0.167299 4.513099 -1.047230 11 1 0 1.119693 4.943279 -0.638811 12 1 0 -0.010319 5.006176 -2.040272 13 1 0 -1.615114 5.661005 -0.559213 14 1 0 0.309229 1.149081 -0.184118 15 1 0 -0.520783 5.332499 0.832197 16 1 0 0.829896 2.592054 0.776007 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.480944 0.000000 3 C 2.476859 2.848763 0.000000 4 C 1.340724 2.434773 1.494429 0.000000 5 H 1.097764 2.218069 3.495068 2.145084 0.000000 6 H 2.135635 3.455791 2.214937 1.099182 2.517155 7 C 2.425246 1.517387 2.556984 2.776578 3.343754 8 H 3.410365 2.178602 3.490501 3.865132 4.249520 9 H 2.637276 2.152387 2.986443 2.958453 3.374316 10 C 2.904954 2.498801 1.523308 2.539338 3.989245 11 H 3.605370 2.952442 2.157059 3.312640 4.689193 12 H 3.759627 3.432296 2.171021 3.255768 4.796502 13 H 3.355551 3.873346 1.120948 2.163036 4.278589 14 H 2.156589 1.119506 3.937174 3.355113 2.420170 15 H 2.985380 3.270146 1.127608 2.112071 3.948179 16 H 2.139411 1.123200 3.031399 2.877452 2.850911 6 7 8 9 10 6 H 0.000000 7 C 3.818975 0.000000 8 H 4.925414 1.119208 0.000000 9 H 3.828710 1.122190 1.810875 0.000000 10 C 3.490601 1.516532 2.167726 2.166683 0.000000 11 H 4.273216 2.172019 2.384405 3.075561 1.122014 12 H 4.041245 2.144817 2.595925 2.357072 1.122856 13 H 2.435816 3.359506 4.264876 3.539271 2.175510 14 H 4.271767 2.179825 2.493602 2.524384 3.475878 15 H 2.705156 3.250691 4.031911 3.916961 2.162664 16 H 3.894089 2.170368 2.547875 3.091808 2.730136 11 12 13 14 15 11 H 0.000000 12 H 1.801382 0.000000 13 H 2.828539 2.279848 0.000000 14 H 3.906346 4.292389 4.919476 0.000000 15 H 2.237524 2.935667 1.800416 4.384382 0.000000 16 H 2.759339 3.803337 4.144797 1.809725 3.055737 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 -1.072781 0.999451 -0.073768 2 6 0 -1.338233 -0.393765 0.352468 3 6 0 1.347754 0.539596 0.179949 4 6 0 0.195689 1.419879 -0.182224 5 1 0 -1.935031 1.644744 -0.286391 6 1 0 0.443046 2.435250 -0.522867 7 6 0 -0.347664 -1.297333 -0.358025 8 1 0 -0.555242 -2.371096 -0.120177 9 1 0 -0.475704 -1.160353 -1.464440 10 6 0 1.076344 -0.952116 0.032991 11 1 0 1.339459 -1.455161 1.000788 12 1 0 1.759596 -1.378817 -0.749250 13 1 0 2.261316 0.818591 -0.406642 14 1 0 -2.389253 -0.698145 0.115817 15 1 0 1.586173 0.753430 1.261120 16 1 0 -1.201017 -0.482718 1.463701 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7624031 4.6228317 2.6383009 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.4168632813 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=883512. SCF Done: E(RAM1) = -0.107644857076E-01 A.U. after 12 cycles Convg = 0.2759D-08 -V/T = 0.9995 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 -0.003681138 0.005313969 0.004644655 2 6 0.002651952 -0.003076613 -0.001846471 3 6 -0.001978912 -0.007121722 0.004341267 4 6 0.003314978 0.003116917 -0.003599682 5 1 -0.000360309 0.000140132 -0.000478639 6 1 0.000463200 0.000954704 0.000456600 7 6 0.001862622 0.002051632 0.000891471 8 1 0.000319356 -0.000034518 0.000353425 9 1 0.000978146 0.000281896 -0.001121533 10 6 -0.002437813 0.001024126 -0.002495937 11 1 0.000573381 -0.001452912 -0.000213291 12 1 -0.000088932 0.000939416 0.000570090 13 1 -0.001214951 -0.001890648 -0.000692577 14 1 -0.000276824 -0.000140324 -0.000585403 15 1 -0.000540606 0.000674899 -0.000559957 16 1 0.000415850 -0.000780956 0.000335981 ------------------------------------------------------------------- Cartesian Forces: Max 0.007121722 RMS 0.002179307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007870524 RMS 0.001244897 Search for a saddle point. Step number 42 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 34 37 41 42 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 Eigenvalues --- -0.00134 0.00343 0.00843 0.01618 0.02388 Eigenvalues --- 0.03283 0.03721 0.03772 0.03996 0.04146 Eigenvalues --- 0.04282 0.05134 0.06179 0.07004 0.07153 Eigenvalues --- 0.07394 0.07830 0.07910 0.08466 0.08931 Eigenvalues --- 0.09287 0.10405 0.11319 0.17077 0.17588 Eigenvalues --- 0.23450 0.30474 0.30724 0.32314 0.32414 Eigenvalues --- 0.32484 0.32899 0.33870 0.34121 0.35748 Eigenvalues --- 0.37304 0.38625 0.39243 0.42053 0.43670 Eigenvalues --- 0.47348 0.64447 Eigenvectors required to have negative eigenvalues: D32 D29 D34 D26 D31 1 -0.24882 -0.24432 -0.24115 -0.23827 -0.23664 D33 D28 D30 D25 D24 1 -0.23402 -0.23060 -0.22951 0.22653 0.22380 RFO step: Lambda0=2.934727225D-04 Lambda=-1.84067620D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06116811 RMS(Int)= 0.00212119 Iteration 2 RMS(Cart)= 0.00253914 RMS(Int)= 0.00064084 Iteration 3 RMS(Cart)= 0.00000208 RMS(Int)= 0.00064084 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00064084 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.79858 0.00492 0.00000 0.01696 0.01696 2.81553 R2 2.53360 -0.00257 0.00000 -0.01323 -0.01265 2.52095 R3 2.07447 -0.00009 0.00000 -0.00215 -0.00215 2.07232 R4 2.86745 0.00155 0.00000 0.00380 0.00338 2.87083 R5 2.11556 0.00018 0.00000 0.00084 0.00084 2.11640 R6 2.12254 0.00026 0.00000 0.00034 0.00034 2.12288 R7 2.82406 -0.00787 0.00000 -0.03392 -0.03333 2.79073 R8 2.87863 0.00049 0.00000 -0.00025 -0.00029 2.87835 R9 2.11828 -0.00034 0.00000 0.00234 0.00234 2.12063 R10 2.13087 -0.00040 0.00000 -0.00048 -0.00048 2.13039 R11 2.07715 -0.00013 0.00000 0.00341 0.00341 2.08056 R12 2.11500 0.00017 0.00000 0.00304 0.00304 2.11804 R13 2.12063 0.00002 0.00000 0.00105 0.00105 2.12169 R14 2.86583 -0.00089 0.00000 0.00082 0.00020 2.86603 R15 2.12030 -0.00015 0.00000 -0.00019 -0.00019 2.12011 R16 2.12189 -0.00008 0.00000 -0.00095 -0.00095 2.12094 A1 2.08045 0.00001 0.00000 0.00873 0.00733 2.08777 A2 2.05778 0.00030 0.00000 -0.00903 -0.00871 2.04907 A3 2.14496 -0.00031 0.00000 0.00036 0.00065 2.14560 A4 1.88433 -0.00062 0.00000 0.02624 0.02464 1.90897 A5 1.94252 0.00103 0.00000 -0.00467 -0.00379 1.93873 A6 1.91490 -0.00059 0.00000 -0.01341 -0.01339 1.90151 A7 1.93050 0.00010 0.00000 -0.01348 -0.01284 1.91765 A8 1.91382 0.00025 0.00000 0.00357 0.00388 1.91770 A9 1.87790 -0.00018 0.00000 0.00139 0.00112 1.87901 A10 1.99994 0.00275 0.00000 0.01469 0.01318 2.01312 A11 1.93355 -0.00187 0.00000 -0.02278 -0.02229 1.91126 A12 1.85841 -0.00065 0.00000 0.01229 0.01275 1.87116 A13 1.91607 -0.00059 0.00000 -0.00325 -0.00274 1.91333 A14 1.89217 -0.00034 0.00000 -0.00623 -0.00604 1.88614 A15 1.85691 0.00060 0.00000 0.00565 0.00552 1.86244 A16 2.12356 0.00033 0.00000 -0.00033 -0.00087 2.12269 A17 2.12663 0.00075 0.00000 0.00676 0.00703 2.13366 A18 2.03281 -0.00109 0.00000 -0.00636 -0.00609 2.02672 A19 1.92913 0.00001 0.00000 -0.01636 -0.01558 1.91355 A20 1.89071 0.00069 0.00000 0.00143 0.00218 1.89289 A21 1.93553 -0.00044 0.00000 0.04058 0.03767 1.97321 A22 1.88123 -0.00032 0.00000 -0.01080 -0.01136 1.86987 A23 1.91532 0.00102 0.00000 -0.00757 -0.00630 1.90902 A24 1.91088 -0.00098 0.00000 -0.00866 -0.00849 1.90239 A25 1.99884 -0.00083 0.00000 0.00436 0.00156 2.00039 A26 1.89025 0.00076 0.00000 0.00692 0.00783 1.89808 A27 1.90808 0.00001 0.00000 -0.00658 -0.00585 1.90223 A28 1.91828 -0.00057 0.00000 -0.01640 -0.01559 1.90269 A29 1.88099 0.00075 0.00000 0.01046 0.01136 1.89235 A30 1.86276 -0.00009 0.00000 0.00094 0.00057 1.86333 D1 -0.72912 0.00109 0.00000 0.05964 0.06004 -0.66908 D2 -2.85094 0.00073 0.00000 0.06201 0.06214 -2.78880 D3 1.35581 0.00069 0.00000 0.07185 0.07157 1.42738 D4 2.41397 0.00036 0.00000 0.01792 0.01841 2.43238 D5 0.29215 0.00000 0.00000 0.02029 0.02051 0.31266 D6 -1.78429 -0.00005 0.00000 0.03013 0.02994 -1.75435 D7 -0.05295 -0.00027 0.00000 -0.03228 -0.03204 -0.08499 D8 3.10996 -0.00005 0.00000 -0.03631 -0.03631 3.07365 D9 3.08707 0.00050 0.00000 0.01162 0.01198 3.09906 D10 -0.03321 0.00072 0.00000 0.00759 0.00772 -0.02549 D11 -3.07416 -0.00109 0.00000 -0.10475 -0.10545 3.10358 D12 -1.01668 -0.00106 0.00000 -0.12636 -0.12662 -1.14330 D13 1.08075 -0.00210 0.00000 -0.11154 -0.11221 0.96854 D14 -0.94491 -0.00016 0.00000 -0.10188 -0.10229 -1.04720 D15 1.11257 -0.00013 0.00000 -0.12349 -0.12346 0.98910 D16 -3.07319 -0.00117 0.00000 -0.10867 -0.10905 3.10095 D17 1.12341 -0.00016 0.00000 -0.10619 -0.10634 1.01707 D18 -3.10230 -0.00013 0.00000 -0.12780 -0.12752 3.05337 D19 -1.00487 -0.00116 0.00000 -0.11298 -0.11311 -1.11797 D20 0.48038 0.00029 0.00000 0.05835 0.05827 0.53865 D21 -2.68143 0.00011 0.00000 0.06232 0.06243 -2.61900 D22 2.65987 0.00012 0.00000 0.04671 0.04645 2.70632 D23 -0.50195 -0.00007 0.00000 0.05068 0.05062 -0.45133 D24 -1.61126 -0.00049 0.00000 0.04873 0.04863 -1.56262 D25 1.51011 -0.00068 0.00000 0.05271 0.05280 1.56291 D26 -0.07453 -0.00034 0.00000 -0.10949 -0.10954 -0.18407 D27 -2.22192 0.00040 0.00000 -0.09647 -0.09631 -2.31822 D28 2.03791 0.00008 0.00000 -0.09786 -0.09812 1.93979 D29 -2.26319 0.00054 0.00000 -0.08755 -0.08746 -2.35065 D30 1.87261 0.00127 0.00000 -0.07453 -0.07423 1.79838 D31 -0.15075 0.00095 0.00000 -0.07592 -0.07604 -0.22679 D32 1.99820 0.00033 0.00000 -0.08904 -0.08919 1.90901 D33 -0.14918 0.00107 0.00000 -0.07601 -0.07596 -0.22514 D34 -2.17254 0.00075 0.00000 -0.07740 -0.07777 -2.25031 D35 -0.68156 0.00057 0.00000 0.13451 0.13458 -0.54698 D36 1.45064 0.00053 0.00000 0.13413 0.13403 1.58467 D37 -2.80886 0.00054 0.00000 0.13236 0.13263 -2.67622 D38 -2.81788 0.00015 0.00000 0.13322 0.13333 -2.68455 D39 -0.68568 0.00012 0.00000 0.13284 0.13278 -0.55290 D40 1.33801 0.00013 0.00000 0.13107 0.13139 1.46939 D41 1.40382 0.00052 0.00000 0.15601 0.15565 1.55947 D42 -2.74716 0.00049 0.00000 0.15563 0.15509 -2.59207 D43 -0.72348 0.00050 0.00000 0.15385 0.15370 -0.56977 Item Value Threshold Converged? Maximum Force 0.007871 0.000450 NO RMS Force 0.001245 0.000300 NO Maximum Displacement 0.227517 0.001800 NO RMS Displacement 0.060932 0.001200 NO Predicted change in Energy=-9.547374D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.289174 2.489649 0.451608 2 6 0 0.099306 2.221637 -0.017589 3 6 0 -0.958690 4.864118 -0.076635 4 6 0 -1.785717 3.725145 0.370214 5 1 0 -1.872039 1.635729 0.817225 6 1 0 -2.825690 3.959650 0.645232 7 6 0 0.373845 3.035622 -1.270565 8 1 0 1.430422 2.867805 -1.604795 9 1 0 -0.295823 2.662267 -2.090757 10 6 0 0.137011 4.521168 -1.077550 11 1 0 1.093587 5.003616 -0.744537 12 1 0 -0.123196 4.971071 -2.072318 13 1 0 -1.620941 5.663948 -0.502075 14 1 0 0.249307 1.132432 -0.230709 15 1 0 -0.470143 5.301606 0.840345 16 1 0 0.820780 2.512847 0.792754 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.489917 0.000000 3 C 2.454866 2.847025 0.000000 4 C 1.334028 2.442179 1.476790 0.000000 5 H 1.096625 2.219550 3.472130 2.138441 0.000000 6 H 2.135246 3.466356 2.196553 1.100987 2.517864 7 C 2.455524 1.519175 2.558225 2.798447 3.370840 8 H 3.430452 2.169938 3.468198 3.870303 4.276733 9 H 2.734988 2.155993 3.056833 3.066899 3.463321 10 C 2.915372 2.532347 1.523157 2.535065 3.994022 11 H 3.664471 3.042443 2.162729 3.341789 4.751495 12 H 3.726548 3.439594 2.166158 3.206598 4.746832 13 H 3.331029 3.878593 1.122186 2.132369 4.246192 14 H 2.162063 1.119949 3.925363 3.350312 2.419005 15 H 2.954493 3.247543 1.127354 2.106416 3.924857 16 H 2.137481 1.123380 3.074220 2.905518 2.832174 6 7 8 9 10 6 H 0.000000 7 C 3.842022 0.000000 8 H 4.936522 1.120816 0.000000 9 H 3.945766 1.122748 1.805084 0.000000 10 C 3.472878 1.516638 2.164373 2.160890 0.000000 11 H 4.287431 2.160494 2.327056 3.037216 1.121915 12 H 3.963777 2.153095 2.656320 2.315322 1.122356 13 H 2.381673 3.387896 4.283132 3.645536 2.174284 14 H 4.268025 2.172312 2.508917 2.469278 3.494750 15 H 2.717999 3.209820 3.938813 3.948146 2.157787 16 H 3.925780 2.174932 2.499180 3.095765 2.828238 11 12 13 14 15 11 H 0.000000 12 H 1.801283 0.000000 13 H 2.804191 2.277933 0.000000 14 H 3.995359 4.273807 4.909796 0.000000 15 H 2.246309 2.951818 1.804916 4.364261 0.000000 16 H 2.939663 3.891348 4.191422 1.810967 3.073423 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 -1.044670 1.033629 -0.076413 2 6 0 -1.362330 -0.364635 0.328310 3 6 0 1.340238 0.521449 0.199724 4 6 0 0.228912 1.417037 -0.179464 5 1 0 -1.887215 1.693830 -0.314823 6 1 0 0.513784 2.419330 -0.535033 7 6 0 -0.365817 -1.314144 -0.314565 8 1 0 -0.576366 -2.363378 0.018610 9 1 0 -0.513466 -1.284441 -1.427165 10 6 0 1.075924 -0.965465 0.001658 11 1 0 1.389899 -1.514192 0.928487 12 1 0 1.723635 -1.343486 -0.833359 13 1 0 2.267268 0.817220 -0.359237 14 1 0 -2.403967 -0.644520 0.026741 15 1 0 1.551370 0.696419 1.293221 16 1 0 -1.298486 -0.444012 1.447062 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7336034 4.6307318 2.6158428 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.2934232379 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=883512. SCF Done: E(RAM1) = -0.112252663703E-01 A.U. after 11 cycles Convg = 0.3998D-08 -V/T = 0.9995 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 0.004823285 -0.005940054 -0.003026688 2 6 -0.002682540 0.002301639 0.001262951 3 6 0.003783980 0.005383968 -0.000998819 4 6 -0.004751082 0.000778555 0.000334399 5 1 -0.000310755 -0.000665737 0.000746829 6 1 0.000788143 -0.000217187 0.001446055 7 6 0.000132333 -0.000310137 -0.000201315 8 1 0.000149378 -0.000038255 0.000378933 9 1 0.000166044 -0.000269985 0.000001308 10 6 -0.001961682 -0.001990586 0.000951136 11 1 -0.000104110 0.000245870 0.000387608 12 1 0.000265735 0.000056457 0.000057389 13 1 0.000431337 0.000241123 -0.000950713 14 1 -0.000582587 0.000066521 -0.000058182 15 1 -0.000749945 0.000867193 0.000069777 16 1 0.000602466 -0.000509386 -0.000400670 ------------------------------------------------------------------- Cartesian Forces: Max 0.005940054 RMS 0.001861240 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005409519 RMS 0.001020436 Search for a saddle point. Step number 43 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 41 42 43 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 Eigenvalues --- -0.00213 0.00350 0.00874 0.01685 0.02381 Eigenvalues --- 0.03284 0.03723 0.03774 0.03992 0.04155 Eigenvalues --- 0.04259 0.05153 0.06177 0.07026 0.07154 Eigenvalues --- 0.07390 0.07837 0.07904 0.08478 0.08901 Eigenvalues --- 0.09323 0.10381 0.11296 0.17243 0.18029 Eigenvalues --- 0.23872 0.30484 0.30877 0.32317 0.32414 Eigenvalues --- 0.32491 0.32907 0.33894 0.34121 0.35818 Eigenvalues --- 0.37501 0.38835 0.39455 0.42101 0.43814 Eigenvalues --- 0.47433 0.64714 Eigenvectors required to have negative eigenvalues: D32 D33 D29 D34 D30 1 -0.26928 -0.26328 -0.25853 -0.25505 -0.25253 D26 D27 D31 D28 D24 1 -0.25052 -0.24453 -0.24430 -0.23629 0.19429 RFO step: Lambda0=9.595742340D-05 Lambda=-7.14460586D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03413567 RMS(Int)= 0.00071959 Iteration 2 RMS(Cart)= 0.00084862 RMS(Int)= 0.00021383 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00021383 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.81553 -0.00334 0.00000 -0.01560 -0.01549 2.80004 R2 2.52095 0.00541 0.00000 0.01470 0.01483 2.53577 R3 2.07232 0.00093 0.00000 0.00422 0.00422 2.07654 R4 2.87083 -0.00089 0.00000 -0.00580 -0.00581 2.86502 R5 2.11640 -0.00013 0.00000 0.00273 0.00273 2.11913 R6 2.12288 -0.00003 0.00000 0.00072 0.00072 2.12360 R7 2.79073 0.00514 0.00000 0.01690 0.01691 2.80764 R8 2.87835 -0.00100 0.00000 -0.00532 -0.00543 2.87292 R9 2.12063 0.00028 0.00000 0.00050 0.00050 2.12112 R10 2.13039 0.00007 0.00000 -0.00116 -0.00116 2.12923 R11 2.08056 -0.00043 0.00000 -0.00370 -0.00370 2.07686 R12 2.11804 0.00003 0.00000 0.00079 0.00079 2.11883 R13 2.12169 -0.00001 0.00000 0.00023 0.00023 2.12191 R14 2.86603 0.00033 0.00000 -0.00451 -0.00463 2.86140 R15 2.12011 0.00013 0.00000 0.00265 0.00265 2.12276 R16 2.12094 -0.00009 0.00000 0.00114 0.00114 2.12208 A1 2.08777 -0.00007 0.00000 0.00483 0.00468 2.09246 A2 2.04907 0.00000 0.00000 0.00409 0.00387 2.05294 A3 2.14560 0.00007 0.00000 -0.00761 -0.00783 2.13778 A4 1.90897 0.00055 0.00000 0.01728 0.01677 1.92574 A5 1.93873 -0.00068 0.00000 -0.01011 -0.01004 1.92869 A6 1.90151 0.00052 0.00000 0.00644 0.00666 1.90817 A7 1.91765 -0.00001 0.00000 -0.00875 -0.00844 1.90922 A8 1.91770 -0.00040 0.00000 -0.00243 -0.00258 1.91512 A9 1.87901 0.00001 0.00000 -0.00269 -0.00277 1.87625 A10 2.01312 -0.00241 0.00000 -0.01306 -0.01343 1.99969 A11 1.91126 0.00132 0.00000 0.01213 0.01204 1.92331 A12 1.87116 0.00067 0.00000 -0.00398 -0.00372 1.86743 A13 1.91333 0.00024 0.00000 -0.01150 -0.01117 1.90216 A14 1.88614 0.00078 0.00000 0.01781 0.01773 1.90387 A15 1.86244 -0.00048 0.00000 -0.00022 -0.00022 1.86221 A16 2.12269 -0.00042 0.00000 -0.00559 -0.00572 2.11697 A17 2.13366 -0.00020 0.00000 -0.00953 -0.00964 2.12402 A18 2.02672 0.00062 0.00000 0.01470 0.01456 2.04128 A19 1.91355 -0.00034 0.00000 -0.00488 -0.00452 1.90903 A20 1.89289 -0.00019 0.00000 -0.00105 -0.00090 1.89199 A21 1.97321 0.00042 0.00000 0.00359 0.00273 1.97594 A22 1.86987 0.00011 0.00000 -0.00083 -0.00097 1.86890 A23 1.90902 -0.00007 0.00000 0.00119 0.00133 1.91036 A24 1.90239 0.00007 0.00000 0.00176 0.00214 1.90453 A25 2.00039 0.00196 0.00000 0.02577 0.02508 2.02547 A26 1.89808 -0.00105 0.00000 -0.01218 -0.01213 1.88595 A27 1.90223 -0.00033 0.00000 -0.00369 -0.00344 1.89879 A28 1.90269 -0.00029 0.00000 -0.00061 -0.00044 1.90225 A29 1.89235 -0.00066 0.00000 -0.00724 -0.00699 1.88537 A30 1.86333 0.00027 0.00000 -0.00390 -0.00407 1.85926 D1 -0.66908 -0.00011 0.00000 -0.00613 -0.00591 -0.67499 D2 -2.78880 -0.00003 0.00000 -0.00015 0.00009 -2.78871 D3 1.42738 0.00004 0.00000 0.00519 0.00538 1.43276 D4 2.43238 0.00015 0.00000 0.02896 0.02904 2.46142 D5 0.31266 0.00023 0.00000 0.03494 0.03504 0.34770 D6 -1.75435 0.00030 0.00000 0.04028 0.04033 -1.71402 D7 -0.08499 0.00010 0.00000 0.02193 0.02184 -0.06315 D8 3.07365 0.00026 0.00000 0.05269 0.05218 3.12582 D9 3.09906 -0.00017 0.00000 -0.01549 -0.01517 3.08389 D10 -0.02549 -0.00001 0.00000 0.01527 0.01517 -0.01032 D11 3.10358 0.00038 0.00000 -0.04795 -0.04789 3.05569 D12 -1.14330 0.00020 0.00000 -0.05223 -0.05203 -1.19534 D13 0.96854 0.00043 0.00000 -0.04842 -0.04819 0.92035 D14 -1.04720 -0.00012 0.00000 -0.05494 -0.05502 -1.10221 D15 0.98910 -0.00029 0.00000 -0.05922 -0.05916 0.92994 D16 3.10095 -0.00006 0.00000 -0.05540 -0.05532 3.04563 D17 1.01707 -0.00034 0.00000 -0.06499 -0.06496 0.95210 D18 3.05337 -0.00052 0.00000 -0.06927 -0.06911 2.98426 D19 -1.11797 -0.00029 0.00000 -0.06545 -0.06527 -1.18324 D20 0.53865 -0.00061 0.00000 0.00174 0.00144 0.54009 D21 -2.61900 -0.00076 0.00000 -0.02745 -0.02774 -2.64673 D22 2.70632 -0.00102 0.00000 -0.01357 -0.01380 2.69252 D23 -0.45133 -0.00118 0.00000 -0.04275 -0.04297 -0.49430 D24 -1.56262 -0.00055 0.00000 -0.00978 -0.00991 -1.57253 D25 1.56291 -0.00071 0.00000 -0.03896 -0.03909 1.52383 D26 -0.18407 0.00012 0.00000 -0.05227 -0.05241 -0.23648 D27 -2.31822 -0.00006 0.00000 -0.06007 -0.05991 -2.37813 D28 1.93979 0.00037 0.00000 -0.04673 -0.04672 1.89307 D29 -2.35065 -0.00003 0.00000 -0.04931 -0.04957 -2.40022 D30 1.79838 -0.00021 0.00000 -0.05711 -0.05707 1.74131 D31 -0.22679 0.00022 0.00000 -0.04377 -0.04388 -0.27067 D32 1.90901 -0.00002 0.00000 -0.05277 -0.05304 1.85597 D33 -0.22514 -0.00020 0.00000 -0.06058 -0.06054 -0.28568 D34 -2.25031 0.00023 0.00000 -0.04723 -0.04735 -2.29766 D35 -0.54698 0.00015 0.00000 0.07574 0.07594 -0.47104 D36 1.58467 -0.00008 0.00000 0.07734 0.07736 1.66203 D37 -2.67622 -0.00027 0.00000 0.06844 0.06854 -2.60769 D38 -2.68455 0.00035 0.00000 0.07867 0.07890 -2.60565 D39 -0.55290 0.00013 0.00000 0.08027 0.08032 -0.47258 D40 1.46939 -0.00007 0.00000 0.07137 0.07150 1.54089 D41 1.55947 0.00022 0.00000 0.07800 0.07809 1.63756 D42 -2.59207 0.00000 0.00000 0.07960 0.07951 -2.51256 D43 -0.56977 -0.00019 0.00000 0.07069 0.07069 -0.49909 Item Value Threshold Converged? Maximum Force 0.005410 0.000450 NO RMS Force 0.001020 0.000300 NO Maximum Displacement 0.136402 0.001800 NO RMS Displacement 0.034062 0.001200 NO Predicted change in Energy=-3.326729D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.297126 2.487218 0.435448 2 6 0 0.085320 2.218667 -0.025221 3 6 0 -0.953225 4.875697 -0.070568 4 6 0 -1.791524 3.733284 0.376165 5 1 0 -1.882591 1.637315 0.812783 6 1 0 -2.817493 3.963300 0.696076 7 6 0 0.396431 3.036679 -1.263216 8 1 0 1.471752 2.890547 -1.545176 9 1 0 -0.223642 2.643660 -2.112851 10 6 0 0.117420 4.514555 -1.087701 11 1 0 1.068565 5.033437 -0.791179 12 1 0 -0.176946 4.933657 -2.087067 13 1 0 -1.600457 5.688762 -0.494730 14 1 0 0.217899 1.129269 -0.255793 15 1 0 -0.459599 5.301228 0.848561 16 1 0 0.808062 2.481033 0.794317 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.481719 0.000000 3 C 2.465593 2.853145 0.000000 4 C 1.341873 2.444937 1.485740 0.000000 5 H 1.098857 2.216505 3.482979 2.142898 0.000000 6 H 2.135009 3.462707 2.212624 1.099029 2.509555 7 C 2.460793 1.516101 2.574096 2.821343 3.385548 8 H 3.428152 2.164227 3.463495 3.879526 4.287444 9 H 2.769597 2.152736 3.112105 3.136994 3.510581 10 C 2.903621 2.530018 1.520284 2.529299 3.986275 11 H 3.685694 3.078375 2.152162 3.351597 4.776574 12 H 3.688217 3.419234 2.161536 3.180451 4.710013 13 H 3.347704 3.886366 1.122451 2.149153 4.266545 14 H 2.148752 1.121395 3.929575 3.349334 2.410813 15 H 2.964923 3.250018 1.126740 2.110837 3.930705 16 H 2.135565 1.123759 3.095896 2.915618 2.819896 6 7 8 9 10 6 H 0.000000 7 C 3.876437 0.000000 8 H 4.956978 1.121236 0.000000 9 H 4.044698 1.122869 1.804874 0.000000 10 C 3.478427 1.514190 2.163539 2.160441 0.000000 11 H 4.296344 2.159080 2.307174 3.021201 1.123318 12 H 3.957268 2.146164 2.680699 2.290618 1.122956 13 H 2.424132 3.407591 4.286246 3.713028 2.163672 14 H 4.260444 2.164483 2.517291 2.436597 3.487453 15 H 2.715321 3.212565 3.907874 3.986014 2.168160 16 H 3.918088 2.170627 2.466052 3.089092 2.855554 11 12 13 14 15 11 H 0.000000 12 H 1.800162 0.000000 13 H 2.764238 2.265414 0.000000 14 H 4.031476 4.240617 4.914517 0.000000 15 H 2.257376 2.972022 1.804486 4.368506 0.000000 16 H 3.016028 3.909984 4.213327 1.810605 3.092475 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.931815 1.132786 -0.090245 2 6 0 -1.392542 -0.213772 0.322070 3 6 0 1.396347 0.376984 0.205685 4 6 0 0.381798 1.392038 -0.178738 5 1 0 -1.698714 1.885942 -0.318520 6 1 0 0.756244 2.375536 -0.495576 7 6 0 -0.507884 -1.283118 -0.288211 8 1 0 -0.813753 -2.287791 0.104530 9 1 0 -0.681174 -1.295956 -1.397554 10 6 0 0.965922 -1.063692 -0.018920 11 1 0 1.265530 -1.661367 0.883778 12 1 0 1.543702 -1.482911 -0.885786 13 1 0 2.356877 0.561221 -0.345073 14 1 0 -2.454005 -0.381043 0.001377 15 1 0 1.616394 0.529353 1.300175 16 1 0 -1.362056 -0.290343 1.442803 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7138227 4.6322806 2.6025118 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1855287930 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=883512. SCF Done: E(RAM1) = -0.113356293774E-01 A.U. after 11 cycles Convg = 0.7348D-08 -V/T = 0.9995 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 -0.003402439 0.006147584 0.000353459 2 6 0.001348614 -0.002215888 -0.000231447 3 6 -0.002413073 -0.002990448 0.000637615 4 6 0.003667802 -0.003859171 0.000424753 5 1 0.000254098 0.000306442 -0.000498906 6 1 0.000093103 0.000970776 -0.000246299 7 6 -0.000897247 -0.000434500 0.000078870 8 1 0.000051701 0.000153744 0.000032886 9 1 0.000078555 -0.000056684 -0.000123856 10 6 0.001390106 0.002394240 -0.000305325 11 1 0.000075481 -0.000148355 -0.000066005 12 1 0.000074449 0.000351982 -0.000059753 13 1 -0.000620621 -0.000617211 0.000225830 14 1 0.000199485 -0.000159067 0.000250211 15 1 0.000043600 0.000420079 -0.000547896 16 1 0.000056387 -0.000263523 0.000075863 ------------------------------------------------------------------- Cartesian Forces: Max 0.006147584 RMS 0.001526649 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005182529 RMS 0.000797759 Search for a saddle point. Step number 44 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 38 39 40 43 44 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 Eigenvalues --- -0.00301 0.00260 0.00860 0.01751 0.02382 Eigenvalues --- 0.03292 0.03723 0.03776 0.03992 0.04186 Eigenvalues --- 0.04245 0.05155 0.06175 0.07037 0.07154 Eigenvalues --- 0.07388 0.07843 0.07907 0.08559 0.09090 Eigenvalues --- 0.09389 0.10382 0.11376 0.17380 0.18351 Eigenvalues --- 0.23998 0.30493 0.30948 0.32318 0.32414 Eigenvalues --- 0.32498 0.32914 0.33906 0.34126 0.35847 Eigenvalues --- 0.37601 0.38915 0.39617 0.42188 0.43906 Eigenvalues --- 0.47556 0.65179 Eigenvectors required to have negative eigenvalues: D26 D27 D28 D29 D32 1 -0.23979 -0.23568 -0.23532 -0.23033 -0.22953 D30 D31 D33 D34 D41 1 -0.22622 -0.22585 -0.22542 -0.22506 0.20877 RFO step: Lambda0=1.187242919D-05 Lambda=-3.75534928D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02686387 RMS(Int)= 0.00038779 Iteration 2 RMS(Cart)= 0.00044467 RMS(Int)= 0.00009545 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00009545 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80004 0.00164 0.00000 0.00516 0.00515 2.80520 R2 2.53577 -0.00518 0.00000 -0.01486 -0.01483 2.52094 R3 2.07654 -0.00054 0.00000 -0.00026 -0.00026 2.07628 R4 2.86502 0.00078 0.00000 0.00119 0.00115 2.86617 R5 2.11913 0.00013 0.00000 0.00039 0.00039 2.11952 R6 2.12360 0.00003 0.00000 0.00017 0.00017 2.12377 R7 2.80764 -0.00269 0.00000 -0.00987 -0.00983 2.79781 R8 2.87292 0.00050 0.00000 0.00060 0.00062 2.87354 R9 2.12112 -0.00017 0.00000 0.00126 0.00126 2.12238 R10 2.12923 -0.00027 0.00000 -0.00080 -0.00080 2.12844 R11 2.07686 0.00004 0.00000 0.00227 0.00227 2.07913 R12 2.11883 0.00002 0.00000 0.00173 0.00173 2.12056 R13 2.12191 0.00007 0.00000 0.00009 0.00009 2.12201 R14 2.86140 0.00121 0.00000 0.00590 0.00588 2.86728 R15 2.12276 -0.00002 0.00000 -0.00121 -0.00121 2.12155 R16 2.12208 0.00017 0.00000 0.00075 0.00075 2.12283 A1 2.09246 0.00071 0.00000 0.00913 0.00889 2.10135 A2 2.05294 -0.00045 0.00000 -0.01066 -0.01055 2.04239 A3 2.13778 -0.00026 0.00000 0.00149 0.00160 2.13938 A4 1.92574 -0.00114 0.00000 0.00419 0.00378 1.92952 A5 1.92869 0.00064 0.00000 -0.00084 -0.00074 1.92795 A6 1.90817 0.00003 0.00000 -0.00180 -0.00168 1.90649 A7 1.90922 0.00047 0.00000 0.00094 0.00107 1.91029 A8 1.91512 0.00037 0.00000 0.00139 0.00148 1.91660 A9 1.87625 -0.00035 0.00000 -0.00407 -0.00413 1.87212 A10 1.99969 0.00112 0.00000 0.00938 0.00923 2.00893 A11 1.92331 -0.00085 0.00000 -0.01405 -0.01398 1.90933 A12 1.86743 -0.00006 0.00000 0.00943 0.00945 1.87688 A13 1.90216 0.00010 0.00000 0.00299 0.00310 1.90526 A14 1.90387 -0.00049 0.00000 -0.00633 -0.00640 1.89747 A15 1.86221 0.00011 0.00000 -0.00209 -0.00208 1.86013 A16 2.11697 0.00104 0.00000 0.00926 0.00906 2.12602 A17 2.12402 0.00051 0.00000 0.01095 0.01104 2.13506 A18 2.04128 -0.00154 0.00000 -0.01983 -0.01975 2.02153 A19 1.90903 -0.00013 0.00000 -0.00774 -0.00753 1.90150 A20 1.89199 -0.00004 0.00000 -0.00014 -0.00019 1.89180 A21 1.97594 0.00042 0.00000 0.01958 0.01925 1.99518 A22 1.86890 0.00005 0.00000 -0.00257 -0.00264 1.86626 A23 1.91036 0.00001 0.00000 -0.00988 -0.00976 1.90060 A24 1.90453 -0.00033 0.00000 -0.00028 -0.00027 1.90426 A25 2.02547 -0.00181 0.00000 -0.00490 -0.00516 2.02031 A26 1.88595 0.00069 0.00000 0.00626 0.00628 1.89224 A27 1.89879 0.00042 0.00000 -0.00133 -0.00121 1.89758 A28 1.90225 0.00070 0.00000 0.00218 0.00229 1.90453 A29 1.88537 0.00042 0.00000 -0.00006 -0.00002 1.88535 A30 1.85926 -0.00033 0.00000 -0.00204 -0.00207 1.85719 D1 -0.67499 0.00016 0.00000 0.02542 0.02546 -0.64952 D2 -2.78871 -0.00010 0.00000 0.02203 0.02211 -2.76660 D3 1.43276 -0.00008 0.00000 0.02862 0.02861 1.46137 D4 2.46142 0.00018 0.00000 0.01867 0.01868 2.48009 D5 0.34770 -0.00008 0.00000 0.01529 0.01532 0.36302 D6 -1.71402 -0.00005 0.00000 0.02187 0.02182 -1.69220 D7 -0.06315 0.00041 0.00000 0.01635 0.01630 -0.04685 D8 3.12582 0.00026 0.00000 0.00698 0.00683 3.13265 D9 3.08389 0.00038 0.00000 0.02347 0.02351 3.10740 D10 -0.01032 0.00023 0.00000 0.01410 0.01404 0.00372 D11 3.05569 -0.00042 0.00000 -0.05328 -0.05329 3.00240 D12 -1.19534 -0.00045 0.00000 -0.06065 -0.06062 -1.25596 D13 0.92035 -0.00063 0.00000 -0.04839 -0.04837 0.87197 D14 -1.10221 -0.00005 0.00000 -0.05102 -0.05107 -1.15328 D15 0.92994 -0.00008 0.00000 -0.05839 -0.05840 0.87155 D16 3.04563 -0.00026 0.00000 -0.04613 -0.04615 2.99948 D17 0.95210 0.00002 0.00000 -0.05459 -0.05458 0.89753 D18 2.98426 0.00000 0.00000 -0.06196 -0.06191 2.92235 D19 -1.18324 -0.00018 0.00000 -0.04970 -0.04966 -1.23290 D20 0.54009 -0.00007 0.00000 -0.02894 -0.02896 0.51113 D21 -2.64673 0.00013 0.00000 -0.01924 -0.01932 -2.66605 D22 2.69252 0.00023 0.00000 -0.02911 -0.02912 2.66341 D23 -0.49430 0.00042 0.00000 -0.01941 -0.01948 -0.51378 D24 -1.57253 -0.00012 0.00000 -0.03361 -0.03363 -1.60616 D25 1.52383 0.00008 0.00000 -0.02390 -0.02399 1.49984 D26 -0.23648 0.00032 0.00000 0.00336 0.00342 -0.23306 D27 -2.37813 0.00013 0.00000 -0.00102 -0.00092 -2.37905 D28 1.89307 -0.00007 0.00000 -0.00124 -0.00118 1.89190 D29 -2.40022 0.00055 0.00000 0.01273 0.01272 -2.38750 D30 1.74131 0.00036 0.00000 0.00836 0.00838 1.74969 D31 -0.27067 0.00016 0.00000 0.00813 0.00813 -0.26254 D32 1.85597 0.00063 0.00000 0.01707 0.01703 1.87300 D33 -0.28568 0.00044 0.00000 0.01269 0.01270 -0.27299 D34 -2.29766 0.00024 0.00000 0.01247 0.01244 -2.28522 D35 -0.47104 -0.00017 0.00000 0.03057 0.03068 -0.44036 D36 1.66203 0.00000 0.00000 0.03708 0.03711 1.69913 D37 -2.60769 0.00021 0.00000 0.03578 0.03585 -2.57184 D38 -2.60565 -0.00029 0.00000 0.03426 0.03437 -2.57128 D39 -0.47258 -0.00012 0.00000 0.04077 0.04080 -0.43178 D40 1.54089 0.00008 0.00000 0.03947 0.03954 1.58043 D41 1.63756 -0.00017 0.00000 0.04312 0.04317 1.68073 D42 -2.51256 0.00000 0.00000 0.04962 0.04960 -2.46296 D43 -0.49909 0.00020 0.00000 0.04833 0.04834 -0.45075 Item Value Threshold Converged? Maximum Force 0.005183 0.000450 NO RMS Force 0.000798 0.000300 NO Maximum Displacement 0.106937 0.001800 NO RMS Displacement 0.026810 0.001200 NO Predicted change in Energy=-1.917904D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.298457 2.493081 0.442111 2 6 0 0.077513 2.202426 -0.033079 3 6 0 -0.958296 4.874736 -0.073529 4 6 0 -1.780881 3.735882 0.393752 5 1 0 -1.887159 1.644093 0.816060 6 1 0 -2.798424 3.985550 0.729574 7 6 0 0.407875 3.041083 -1.252883 8 1 0 1.494506 2.911129 -1.501003 9 1 0 -0.176572 2.643199 -2.125268 10 6 0 0.114183 4.520948 -1.091806 11 1 0 1.060609 5.055199 -0.810286 12 1 0 -0.192540 4.925495 -2.093895 13 1 0 -1.628156 5.666946 -0.503741 14 1 0 0.182983 1.115191 -0.287613 15 1 0 -0.462823 5.328905 0.830258 16 1 0 0.808485 2.424445 0.791196 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484446 0.000000 3 C 2.460462 2.866318 0.000000 4 C 1.334026 2.446896 1.480535 0.000000 5 H 1.098722 2.211947 3.477241 2.136637 0.000000 6 H 2.135416 3.468744 2.195836 1.100230 2.514022 7 C 2.466755 1.516710 2.572855 2.825739 3.391060 8 H 3.427987 2.159845 3.451039 3.872786 4.290667 9 H 2.805815 2.153159 3.130572 3.180130 3.546228 10 C 2.908728 2.549077 1.520613 2.532682 3.990190 11 H 3.701099 3.115902 2.156700 3.356243 4.792701 12 H 3.683886 3.425638 2.161212 3.182200 4.701826 13 H 3.328176 3.890209 1.123116 2.134907 4.241733 14 H 2.150753 1.121602 3.934784 3.345002 2.404853 15 H 2.981751 3.288189 1.126319 2.113182 3.950541 16 H 2.136767 1.123851 3.142163 2.929615 2.806433 6 7 8 9 10 6 H 0.000000 7 C 3.886194 0.000000 8 H 4.955714 1.122149 0.000000 9 H 4.101968 1.122918 1.803884 0.000000 10 C 3.476687 1.517301 2.159688 2.162990 0.000000 11 H 4.290391 2.163011 2.293990 3.012896 1.122675 12 H 3.955516 2.149141 2.693569 2.282568 1.123352 13 H 2.391168 3.406140 4.282531 3.725519 2.166766 14 H 4.261739 2.165960 2.533338 2.416829 3.500092 15 H 2.696251 3.214300 3.887358 4.003760 2.163345 16 H 3.930730 2.172324 2.441651 3.086090 2.902254 11 12 13 14 15 11 H 0.000000 12 H 1.798571 0.000000 13 H 2.774465 2.267010 0.000000 14 H 4.070267 4.233449 4.903611 0.000000 15 H 2.255470 2.964197 1.803281 4.407050 0.000000 16 H 3.090174 3.947284 4.257686 1.808101 3.170748 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.919450 1.141993 -0.090903 2 6 0 -1.407417 -0.202651 0.305834 3 6 0 1.398968 0.370331 0.197800 4 6 0 0.389136 1.390623 -0.164456 5 1 0 -1.679700 1.899442 -0.326445 6 1 0 0.785626 2.372590 -0.462857 7 6 0 -0.514459 -1.284642 -0.270646 8 1 0 -0.816827 -2.275155 0.161413 9 1 0 -0.696039 -1.341513 -1.377326 10 6 0 0.966806 -1.071107 -0.020728 11 1 0 1.279761 -1.674562 0.872748 12 1 0 1.530925 -1.487588 -0.898357 13 1 0 2.345491 0.562380 -0.375437 14 1 0 -2.459838 -0.358412 -0.049326 15 1 0 1.648615 0.511647 1.286975 16 1 0 -1.419513 -0.276113 1.427216 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7142582 4.6208343 2.5869388 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1035498181 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=883512. SCF Done: E(RAM1) = -0.114229754966E-01 A.U. after 11 cycles Convg = 0.1771D-08 -V/T = 0.9995 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 0.001655513 -0.004407059 -0.000305410 2 6 -0.000551319 0.000718916 0.000070887 3 6 0.000777293 0.001711610 -0.000828988 4 6 -0.001484900 0.003142162 0.000578975 5 1 -0.000079010 0.000045724 0.000303497 6 1 -0.000135442 -0.000600525 0.000129200 7 6 0.000839711 0.000396009 -0.000495132 8 1 -0.000091827 -0.000176871 -0.000225690 9 1 -0.000270857 0.000204727 0.000198207 10 6 -0.000683371 -0.001293151 0.000313180 11 1 -0.000010675 -0.000257598 0.000396204 12 1 0.000199241 0.000069899 0.000118503 13 1 0.000173620 0.000062403 -0.000339444 14 1 0.000015686 0.000113306 -0.000068521 15 1 -0.000224149 0.000247393 0.000150709 16 1 -0.000129514 0.000023054 0.000003823 ------------------------------------------------------------------- Cartesian Forces: Max 0.004407059 RMS 0.000961798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003778788 RMS 0.000507143 Search for a saddle point. Step number 45 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 43 44 45 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 Eigenvalues --- -0.00376 0.00224 0.00747 0.01734 0.02390 Eigenvalues --- 0.03089 0.03731 0.03777 0.03996 0.04203 Eigenvalues --- 0.04246 0.05075 0.06164 0.06961 0.07152 Eigenvalues --- 0.07385 0.07834 0.07904 0.08634 0.09271 Eigenvalues --- 0.09732 0.10450 0.11378 0.17365 0.18834 Eigenvalues --- 0.24023 0.30529 0.31000 0.32317 0.32416 Eigenvalues --- 0.32486 0.32916 0.33907 0.34129 0.35846 Eigenvalues --- 0.37721 0.38963 0.39772 0.42288 0.44037 Eigenvalues --- 0.47699 0.65968 Eigenvectors required to have negative eigenvalues: D42 D43 D41 D39 D40 1 0.24322 0.24179 0.24093 0.23007 0.22864 D38 D36 D26 D37 D35 1 0.22778 0.22467 -0.22451 0.22324 0.22237 RFO step: Lambda0=3.765638295D-05 Lambda=-8.79053724D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01306458 RMS(Int)= 0.00010416 Iteration 2 RMS(Cart)= 0.00012071 RMS(Int)= 0.00003009 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80520 -0.00060 0.00000 -0.00384 -0.00384 2.80136 R2 2.52094 0.00378 0.00000 0.01082 0.01082 2.53177 R3 2.07628 0.00011 0.00000 -0.00033 -0.00033 2.07596 R4 2.86617 0.00002 0.00000 -0.00164 -0.00166 2.86451 R5 2.11952 -0.00009 0.00000 0.00040 0.00040 2.11993 R6 2.12377 -0.00008 0.00000 0.00033 0.00033 2.12410 R7 2.79781 0.00137 0.00000 0.00277 0.00278 2.80058 R8 2.87354 -0.00016 0.00000 -0.00136 -0.00135 2.87219 R9 2.12238 0.00007 0.00000 0.00045 0.00045 2.12283 R10 2.12844 0.00012 0.00000 -0.00048 -0.00048 2.12795 R11 2.07913 0.00003 0.00000 -0.00061 -0.00061 2.07853 R12 2.12056 -0.00002 0.00000 0.00032 0.00032 2.12088 R13 2.12201 -0.00009 0.00000 -0.00010 -0.00010 2.12191 R14 2.86728 -0.00044 0.00000 -0.00364 -0.00365 2.86363 R15 2.12155 -0.00003 0.00000 0.00070 0.00070 2.12225 R16 2.12283 -0.00013 0.00000 0.00013 0.00013 2.12296 A1 2.10135 -0.00044 0.00000 -0.00040 -0.00043 2.10092 A2 2.04239 0.00037 0.00000 0.00454 0.00455 2.04694 A3 2.13938 0.00007 0.00000 -0.00415 -0.00414 2.13524 A4 1.92952 0.00048 0.00000 0.00809 0.00800 1.93752 A5 1.92795 -0.00023 0.00000 -0.00108 -0.00107 1.92688 A6 1.90649 -0.00007 0.00000 -0.00272 -0.00268 1.90381 A7 1.91029 -0.00013 0.00000 -0.00274 -0.00269 1.90760 A8 1.91660 -0.00015 0.00000 -0.00074 -0.00075 1.91586 A9 1.87212 0.00010 0.00000 -0.00112 -0.00113 1.87098 A10 2.00893 -0.00076 0.00000 -0.00577 -0.00582 2.00310 A11 1.90933 0.00054 0.00000 0.00204 0.00201 1.91134 A12 1.87688 0.00006 0.00000 0.00135 0.00139 1.87827 A13 1.90526 0.00003 0.00000 -0.00461 -0.00458 1.90068 A14 1.89747 0.00030 0.00000 0.00725 0.00725 1.90472 A15 1.86013 -0.00013 0.00000 0.00032 0.00032 1.86045 A16 2.12602 -0.00035 0.00000 0.00105 0.00104 2.12706 A17 2.13506 -0.00047 0.00000 -0.01147 -0.01146 2.12360 A18 2.02153 0.00082 0.00000 0.01049 0.01050 2.03203 A19 1.90150 0.00000 0.00000 -0.00290 -0.00285 1.89866 A20 1.89180 0.00009 0.00000 0.00317 0.00320 1.89500 A21 1.99518 -0.00013 0.00000 0.00094 0.00081 1.99599 A22 1.86626 0.00000 0.00000 -0.00188 -0.00190 1.86436 A23 1.90060 0.00010 0.00000 0.00274 0.00276 1.90337 A24 1.90426 -0.00006 0.00000 -0.00229 -0.00223 1.90203 A25 2.02031 0.00125 0.00000 0.01171 0.01164 2.03195 A26 1.89224 -0.00043 0.00000 -0.00174 -0.00172 1.89052 A27 1.89758 -0.00035 0.00000 -0.00594 -0.00592 1.89167 A28 1.90453 -0.00044 0.00000 -0.00473 -0.00472 1.89981 A29 1.88535 -0.00034 0.00000 -0.00093 -0.00088 1.88446 A30 1.85719 0.00026 0.00000 0.00087 0.00084 1.85803 D1 -0.64952 0.00011 0.00000 0.00285 0.00292 -0.64660 D2 -2.76660 0.00011 0.00000 0.00164 0.00169 -2.76491 D3 1.46137 0.00018 0.00000 0.00529 0.00532 1.46669 D4 2.48009 0.00004 0.00000 0.00131 0.00134 2.48144 D5 0.36302 0.00005 0.00000 0.00010 0.00011 0.36313 D6 -1.69220 0.00011 0.00000 0.00374 0.00374 -1.68846 D7 -0.04685 -0.00011 0.00000 0.00869 0.00869 -0.03817 D8 3.13265 -0.00030 0.00000 0.00596 0.00594 3.13859 D9 3.10740 -0.00004 0.00000 0.01026 0.01029 3.11769 D10 0.00372 -0.00023 0.00000 0.00752 0.00754 0.01126 D11 3.00240 0.00018 0.00000 -0.02102 -0.02102 2.98138 D12 -1.25596 0.00023 0.00000 -0.02309 -0.02307 -1.27903 D13 0.87197 0.00014 0.00000 -0.02305 -0.02302 0.84895 D14 -1.15328 0.00011 0.00000 -0.01893 -0.01894 -1.17222 D15 0.87155 0.00016 0.00000 -0.02100 -0.02099 0.85056 D16 2.99948 0.00007 0.00000 -0.02096 -0.02094 2.97853 D17 0.89753 0.00006 0.00000 -0.02234 -0.02233 0.87519 D18 2.92235 0.00012 0.00000 -0.02440 -0.02438 2.89798 D19 -1.23290 0.00002 0.00000 -0.02437 -0.02433 -1.25723 D20 0.51113 -0.00032 0.00000 -0.00612 -0.00617 0.50496 D21 -2.66605 -0.00017 0.00000 -0.00399 -0.00400 -2.67005 D22 2.66341 -0.00041 0.00000 -0.01481 -0.01486 2.64855 D23 -0.51378 -0.00026 0.00000 -0.01268 -0.01268 -0.52646 D24 -1.60616 -0.00025 0.00000 -0.01265 -0.01268 -1.61884 D25 1.49984 -0.00010 0.00000 -0.01052 -0.01051 1.48933 D26 -0.23306 0.00015 0.00000 -0.01373 -0.01374 -0.24680 D27 -2.37905 0.00019 0.00000 -0.01444 -0.01443 -2.39348 D28 1.89190 0.00030 0.00000 -0.01140 -0.01141 1.88049 D29 -2.38750 -0.00004 0.00000 -0.00860 -0.00862 -2.39612 D30 1.74969 0.00000 0.00000 -0.00930 -0.00931 1.74039 D31 -0.26254 0.00012 0.00000 -0.00627 -0.00629 -0.26883 D32 1.87300 -0.00006 0.00000 -0.01045 -0.01048 1.86252 D33 -0.27299 -0.00002 0.00000 -0.01116 -0.01116 -0.28415 D34 -2.28522 0.00009 0.00000 -0.00813 -0.00815 -2.29337 D35 -0.44036 -0.00004 0.00000 0.02832 0.02835 -0.41201 D36 1.69913 -0.00007 0.00000 0.03070 0.03069 1.72983 D37 -2.57184 -0.00018 0.00000 0.02875 0.02876 -2.54309 D38 -2.57128 -0.00003 0.00000 0.02938 0.02942 -2.54186 D39 -0.43178 -0.00005 0.00000 0.03176 0.03176 -0.40003 D40 1.58043 -0.00017 0.00000 0.02981 0.02982 1.61025 D41 1.68073 -0.00006 0.00000 0.03137 0.03139 1.71212 D42 -2.46296 -0.00008 0.00000 0.03375 0.03373 -2.42923 D43 -0.45075 -0.00020 0.00000 0.03180 0.03179 -0.41896 Item Value Threshold Converged? Maximum Force 0.003779 0.000450 NO RMS Force 0.000507 0.000300 NO Maximum Displacement 0.054596 0.001800 NO RMS Displacement 0.013064 0.001200 NO Predicted change in Energy=-2.498792D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.299340 2.491863 0.441586 2 6 0 0.072836 2.199534 -0.037191 3 6 0 -0.956296 4.880961 -0.070854 4 6 0 -1.778849 3.742221 0.401388 5 1 0 -1.894760 1.645711 0.810790 6 1 0 -2.794517 3.982693 0.748362 7 6 0 0.416408 3.041880 -1.249694 8 1 0 1.508323 2.918396 -1.477898 9 1 0 -0.147681 2.642090 -2.134455 10 6 0 0.107322 4.517181 -1.093824 11 1 0 1.053659 5.060019 -0.827361 12 1 0 -0.214632 4.911578 -2.095257 13 1 0 -1.624924 5.671553 -0.506544 14 1 0 0.172239 1.113488 -0.300047 15 1 0 -0.460351 5.339836 0.829974 16 1 0 0.803409 2.409304 0.790873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482414 0.000000 3 C 2.467400 2.872333 0.000000 4 C 1.339754 2.449689 1.482004 0.000000 5 H 1.098549 2.212968 3.482076 2.139252 0.000000 6 H 2.133598 3.466766 2.203873 1.099908 2.504984 7 C 2.471181 1.515833 2.579961 2.834731 3.396524 8 H 3.427728 2.157086 3.450475 3.875036 4.294041 9 H 2.825752 2.154762 3.150373 3.209595 3.566444 10 C 2.904839 2.547381 1.519896 2.528609 3.985125 11 H 3.707054 3.125500 2.155060 3.357010 4.799397 12 H 3.669766 3.416644 2.156202 3.169764 4.683356 13 H 3.333974 3.893276 1.123354 2.137839 4.244477 14 H 2.148367 1.121816 3.939540 3.347984 2.406180 15 H 2.994278 3.301175 1.126064 2.115301 3.962885 16 H 2.133160 1.124024 3.154081 2.931966 2.804209 6 7 8 9 10 6 H 0.000000 7 C 3.897101 0.000000 8 H 4.960181 1.122321 0.000000 9 H 4.136858 1.122867 1.802709 0.000000 10 C 3.478505 1.515369 2.160192 2.159608 0.000000 11 H 4.295578 2.158087 2.283958 2.999682 1.123044 12 H 3.950291 2.146849 2.706008 2.270814 1.123419 13 H 2.407277 3.410937 4.282597 3.742992 2.162903 14 H 4.258303 2.163363 2.535773 2.409154 3.495629 15 H 2.701265 3.220920 3.881407 4.020378 2.167951 16 H 3.927141 2.171137 2.429691 3.084851 2.912004 11 12 13 14 15 11 H 0.000000 12 H 1.799487 0.000000 13 H 2.766172 2.256213 0.000000 14 H 4.077998 4.218760 4.903916 0.000000 15 H 2.262141 2.966607 1.803482 4.420310 0.000000 16 H 3.115701 3.953167 4.268766 1.807657 3.191651 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.861902 1.187154 -0.093499 2 6 0 -1.417324 -0.129395 0.301160 3 6 0 1.421161 0.298165 0.198711 4 6 0 0.463534 1.370832 -0.159998 5 1 0 -1.578472 1.983605 -0.336404 6 1 0 0.898631 2.337603 -0.452986 7 6 0 -0.581380 -1.262377 -0.260355 8 1 0 -0.929390 -2.227834 0.193941 9 1 0 -0.772928 -1.335115 -1.364370 10 6 0 0.908678 -1.114751 -0.027378 11 1 0 1.201634 -1.742189 0.856776 12 1 0 1.442982 -1.547534 -0.915798 13 1 0 2.373834 0.436693 -0.380208 14 1 0 -2.473713 -0.232898 -0.061884 15 1 0 1.684178 0.425773 1.286166 16 1 0 -1.443360 -0.195874 1.422915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7082008 4.6160734 2.5800631 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0471445873 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=883512. SCF Done: E(RAM1) = -0.113688292854E-01 A.U. after 11 cycles Convg = 0.3355D-08 -V/T = 0.9995 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 -0.001621529 0.003925631 -0.001094847 2 6 0.000151931 -0.000540486 0.000330897 3 6 -0.000888295 -0.001008667 -0.000099812 4 6 0.001529784 -0.003623704 0.000715362 5 1 0.000206252 0.000050226 0.000458859 6 1 0.000033805 0.000404215 -0.000215697 7 6 0.000097607 -0.000340360 -0.000260496 8 1 -0.000058053 0.000043468 -0.000298609 9 1 -0.000420614 -0.000177472 0.000266936 10 6 0.000586874 0.001039506 -0.000025222 11 1 -0.000108367 0.000091626 0.000331514 12 1 0.000430954 0.000160915 -0.000200968 13 1 -0.000094702 -0.000072475 0.000139178 14 1 0.000064263 -0.000055787 0.000016981 15 1 0.000059968 0.000032545 -0.000108229 16 1 0.000030123 0.000070818 0.000044153 ------------------------------------------------------------------- Cartesian Forces: Max 0.003925631 RMS 0.000917083 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003759133 RMS 0.000459634 Search for a saddle point. Step number 46 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 44 45 46 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.00283 0.00143 0.00840 0.01764 0.02389 Eigenvalues --- 0.03162 0.03728 0.03777 0.03995 0.04202 Eigenvalues --- 0.04244 0.05074 0.06168 0.06997 0.07149 Eigenvalues --- 0.07388 0.07834 0.07905 0.08640 0.09271 Eigenvalues --- 0.09873 0.10438 0.11427 0.17421 0.18977 Eigenvalues --- 0.24071 0.30544 0.31050 0.32318 0.32416 Eigenvalues --- 0.32490 0.32924 0.33907 0.34127 0.35858 Eigenvalues --- 0.37761 0.38986 0.39894 0.42363 0.44113 Eigenvalues --- 0.47917 0.66870 Eigenvectors required to have negative eigenvalues: D35 D36 D41 D42 D37 1 0.22702 0.22684 0.22498 0.22481 0.22424 D38 D39 D43 D40 D30 1 0.22258 0.22241 0.22220 0.21981 -0.21266 RFO step: Lambda0=6.300534651D-05 Lambda=-7.42329932D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01485422 RMS(Int)= 0.00012332 Iteration 2 RMS(Cart)= 0.00015090 RMS(Int)= 0.00003077 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003077 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80136 0.00026 0.00000 -0.00028 -0.00027 2.80108 R2 2.53177 -0.00376 0.00000 -0.01197 -0.01193 2.51984 R3 2.07596 0.00000 0.00000 0.00146 0.00146 2.07741 R4 2.86451 0.00022 0.00000 0.00170 0.00168 2.86619 R5 2.11993 0.00006 0.00000 0.00047 0.00047 2.12039 R6 2.12410 0.00007 0.00000 0.00009 0.00009 2.12419 R7 2.80058 -0.00048 0.00000 0.00078 0.00081 2.80139 R8 2.87219 0.00019 0.00000 -0.00057 -0.00058 2.87161 R9 2.12283 -0.00005 0.00000 -0.00043 -0.00043 2.12240 R10 2.12795 -0.00005 0.00000 0.00057 0.00057 2.12852 R11 2.07853 -0.00001 0.00000 -0.00005 -0.00005 2.07848 R12 2.12088 0.00000 0.00000 -0.00039 -0.00039 2.12049 R13 2.12191 0.00006 0.00000 0.00037 0.00037 2.12228 R14 2.86363 0.00051 0.00000 0.00403 0.00398 2.86762 R15 2.12225 0.00003 0.00000 -0.00033 -0.00033 2.12192 R16 2.12296 0.00011 0.00000 0.00053 0.00053 2.12348 A1 2.10092 0.00049 0.00000 0.00518 0.00511 2.10603 A2 2.04694 -0.00029 0.00000 -0.00619 -0.00623 2.04071 A3 2.13524 -0.00020 0.00000 0.00123 0.00119 2.13643 A4 1.93752 -0.00012 0.00000 0.00406 0.00401 1.94153 A5 1.92688 0.00009 0.00000 -0.00269 -0.00265 1.92423 A6 1.90381 0.00000 0.00000 0.00117 0.00117 1.90498 A7 1.90760 0.00006 0.00000 -0.00095 -0.00094 1.90666 A8 1.91586 -0.00002 0.00000 -0.00109 -0.00108 1.91478 A9 1.87098 -0.00001 0.00000 -0.00067 -0.00068 1.87030 A10 2.00310 0.00064 0.00000 0.00366 0.00359 2.00669 A11 1.91134 -0.00021 0.00000 0.00209 0.00210 1.91344 A12 1.87827 -0.00022 0.00000 -0.00290 -0.00287 1.87539 A13 1.90068 -0.00008 0.00000 0.00185 0.00185 1.90252 A14 1.90472 -0.00023 0.00000 -0.00335 -0.00333 1.90140 A15 1.86045 0.00006 0.00000 -0.00183 -0.00184 1.85861 A16 2.12706 0.00021 0.00000 -0.00231 -0.00231 2.12475 A17 2.12360 0.00035 0.00000 0.01087 0.01086 2.13446 A18 2.03203 -0.00056 0.00000 -0.00860 -0.00860 2.02342 A19 1.89866 0.00013 0.00000 0.00025 0.00028 1.89893 A20 1.89500 -0.00009 0.00000 -0.00575 -0.00570 1.88931 A21 1.99599 -0.00022 0.00000 0.00545 0.00532 2.00131 A22 1.86436 0.00002 0.00000 0.00202 0.00199 1.86635 A23 1.90337 0.00006 0.00000 -0.00207 -0.00202 1.90135 A24 1.90203 0.00012 0.00000 -0.00007 -0.00004 1.90199 A25 2.03195 -0.00096 0.00000 -0.00288 -0.00301 2.02894 A26 1.89052 0.00015 0.00000 -0.00204 -0.00198 1.88853 A27 1.89167 0.00041 0.00000 0.00355 0.00358 1.89524 A28 1.89981 0.00053 0.00000 0.00600 0.00604 1.90585 A29 1.88446 0.00011 0.00000 -0.00244 -0.00240 1.88206 A30 1.85803 -0.00020 0.00000 -0.00222 -0.00223 1.85580 D1 -0.64660 -0.00010 0.00000 0.00732 0.00734 -0.63926 D2 -2.76491 -0.00016 0.00000 0.00763 0.00764 -2.75727 D3 1.46669 -0.00019 0.00000 0.00932 0.00932 1.47601 D4 2.48144 0.00022 0.00000 0.02516 0.02515 2.50659 D5 0.36313 0.00016 0.00000 0.02546 0.02545 0.38858 D6 -1.68846 0.00012 0.00000 0.02715 0.02713 -1.66133 D7 -0.03817 0.00009 0.00000 0.00234 0.00237 -0.03579 D8 3.13859 0.00015 0.00000 0.00418 0.00422 -3.14038 D9 3.11769 -0.00024 0.00000 -0.01636 -0.01638 3.10130 D10 0.01126 -0.00018 0.00000 -0.01452 -0.01454 -0.00328 D11 2.98138 -0.00006 0.00000 -0.02379 -0.02382 2.95756 D12 -1.27903 -0.00002 0.00000 -0.02437 -0.02439 -1.30341 D13 0.84895 -0.00009 0.00000 -0.02503 -0.02508 0.82387 D14 -1.17222 0.00001 0.00000 -0.02515 -0.02517 -1.19739 D15 0.85056 0.00005 0.00000 -0.02574 -0.02573 0.82482 D16 2.97853 -0.00002 0.00000 -0.02640 -0.02643 2.95211 D17 0.87519 0.00002 0.00000 -0.02715 -0.02716 0.84803 D18 2.89798 0.00006 0.00000 -0.02774 -0.02772 2.87025 D19 -1.25723 -0.00001 0.00000 -0.02840 -0.02842 -1.28565 D20 0.50496 0.00003 0.00000 0.00606 0.00606 0.51101 D21 -2.67005 -0.00001 0.00000 0.00468 0.00469 -2.66536 D22 2.64855 0.00022 0.00000 0.01275 0.01274 2.66129 D23 -0.52646 0.00018 0.00000 0.01137 0.01137 -0.51509 D24 -1.61884 0.00006 0.00000 0.01009 0.01010 -1.60875 D25 1.48933 0.00003 0.00000 0.00871 0.00873 1.49806 D26 -0.24680 0.00028 0.00000 -0.02264 -0.02264 -0.26944 D27 -2.39348 0.00014 0.00000 -0.02689 -0.02689 -2.42037 D28 1.88049 0.00008 0.00000 -0.02507 -0.02509 1.85540 D29 -2.39612 0.00016 0.00000 -0.02942 -0.02941 -2.42553 D30 1.74039 0.00002 0.00000 -0.03367 -0.03366 1.70673 D31 -0.26883 -0.00004 0.00000 -0.03184 -0.03185 -0.30069 D32 1.86252 0.00025 0.00000 -0.02641 -0.02641 1.83612 D33 -0.28415 0.00011 0.00000 -0.03066 -0.03065 -0.31481 D34 -2.29337 0.00005 0.00000 -0.02883 -0.02885 -2.32222 D35 -0.41201 -0.00011 0.00000 0.03188 0.03187 -0.38014 D36 1.72983 -0.00017 0.00000 0.03194 0.03193 1.76175 D37 -2.54309 -0.00007 0.00000 0.03115 0.03115 -2.51193 D38 -2.54186 -0.00017 0.00000 0.02935 0.02935 -2.51251 D39 -0.40003 -0.00024 0.00000 0.02941 0.02941 -0.37062 D40 1.61025 -0.00013 0.00000 0.02862 0.02863 1.63888 D41 1.71212 -0.00029 0.00000 0.02813 0.02811 1.74023 D42 -2.42923 -0.00036 0.00000 0.02819 0.02816 -2.40107 D43 -0.41896 -0.00026 0.00000 0.02739 0.02739 -0.39157 Item Value Threshold Converged? Maximum Force 0.003759 0.000450 NO RMS Force 0.000460 0.000300 NO Maximum Displacement 0.052554 0.001800 NO RMS Displacement 0.014850 0.001200 NO Predicted change in Energy=-4.974684D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.303953 2.495442 0.437789 2 6 0 0.067124 2.196624 -0.039686 3 6 0 -0.955155 4.877901 -0.069813 4 6 0 -1.780459 3.740317 0.401764 5 1 0 -1.893307 1.649809 0.819981 6 1 0 -2.792860 3.992336 0.750005 7 6 0 0.426126 3.044237 -1.245136 8 1 0 1.522976 2.931034 -1.453090 9 1 0 -0.119870 2.635736 -2.137484 10 6 0 0.101840 4.519647 -1.101107 11 1 0 1.041209 5.081391 -0.850370 12 1 0 -0.234072 4.897735 -2.104558 13 1 0 -1.621115 5.678032 -0.491361 14 1 0 0.156025 1.111473 -0.310925 15 1 0 -0.449479 5.325042 0.831882 16 1 0 0.797818 2.391553 0.791957 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.482270 0.000000 3 C 2.460779 2.869705 0.000000 4 C 1.333443 2.447739 1.482434 0.000000 5 H 1.099320 2.209372 3.477419 2.134915 0.000000 6 H 2.134248 3.468097 2.198519 1.099882 2.510284 7 C 2.475194 1.516720 2.579078 2.840040 3.404248 8 H 3.428803 2.157910 3.441639 3.874030 4.298765 9 H 2.837916 2.151405 3.162320 3.228845 3.586604 10 C 2.905488 2.554262 1.519590 2.531606 3.988378 11 H 3.721058 3.150862 2.153172 3.365730 4.814272 12 H 3.657757 3.413270 2.158828 3.164266 4.674934 13 H 3.330584 3.895428 1.123127 2.139580 4.245030 14 H 2.146504 1.122064 3.934316 3.341963 2.401774 15 H 2.981958 3.288390 1.126365 2.113733 3.948686 16 H 2.133932 1.124074 3.161881 2.935801 2.791617 6 7 8 9 10 6 H 0.000000 7 C 3.904017 0.000000 8 H 4.960487 1.122114 0.000000 9 H 4.162071 1.123063 1.804034 0.000000 10 C 3.476199 1.517478 2.160372 2.161563 0.000000 11 H 4.295035 2.164293 2.284602 2.997666 1.122872 12 H 3.938994 2.147073 2.716531 2.265119 1.123699 13 H 2.399072 3.419978 4.284417 3.770812 2.163844 14 H 4.256862 2.163627 2.546350 2.394956 3.498996 15 H 2.697081 3.206674 3.852655 4.019720 2.165425 16 H 3.931569 2.171151 2.420151 3.079513 2.932040 11 12 13 14 15 11 H 0.000000 12 H 1.798071 0.000000 13 H 2.751879 2.266088 0.000000 14 H 4.103024 4.207740 4.903493 0.000000 15 H 2.260861 2.975176 1.802306 4.407586 0.000000 16 H 3.160966 3.966805 4.277743 1.807443 3.187900 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.874951 1.174926 -0.097612 2 6 0 -1.417005 -0.147397 0.295790 3 6 0 1.412898 0.319395 0.201130 4 6 0 0.441276 1.379270 -0.159739 5 1 0 -1.605175 1.964044 -0.326892 6 1 0 0.872431 2.349423 -0.447226 7 6 0 -0.562881 -1.275799 -0.249756 8 1 0 -0.889451 -2.238630 0.225056 9 1 0 -0.764640 -1.369008 -1.350608 10 6 0 0.929138 -1.101727 -0.034542 11 1 0 1.252398 -1.731432 0.837131 12 1 0 1.457426 -1.515093 -0.936064 13 1 0 2.371051 0.477903 -0.362992 14 1 0 -2.467756 -0.263875 -0.080218 15 1 0 1.660053 0.445184 1.292821 16 1 0 -1.457194 -0.210531 1.417370 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7025015 4.6213817 2.5768880 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0391825631 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=883512. SCF Done: E(RAM1) = -0.112870180634E-01 A.U. after 10 cycles Convg = 0.7788D-08 -V/T = 0.9995 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 0.000979911 -0.004399574 0.000750134 2 6 0.000874935 0.000068641 -0.000417716 3 6 -0.000191512 0.000127524 0.000097683 4 6 -0.000816230 0.004955062 -0.000476584 5 1 -0.000084825 0.000046970 -0.000145001 6 1 -0.000267458 -0.000363868 0.000017993 7 6 -0.000284021 0.000422449 0.000276078 8 1 -0.000072086 -0.000139332 -0.000324718 9 1 -0.000186000 0.000229836 0.000077251 10 6 -0.000158080 -0.000750996 -0.000224695 11 1 0.000137385 -0.000418611 0.000291413 12 1 0.000174928 0.000185098 0.000117133 13 1 -0.000133839 -0.000192932 -0.000162351 14 1 0.000205516 0.000029703 -0.000032184 15 1 -0.000002609 0.000084987 0.000006155 16 1 -0.000176016 0.000115043 0.000149408 ------------------------------------------------------------------- Cartesian Forces: Max 0.004955062 RMS 0.001013681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004304006 RMS 0.000501973 Search for a saddle point. Step number 47 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 44 45 46 47 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.00228 0.00171 0.00838 0.01782 0.02392 Eigenvalues --- 0.03166 0.03731 0.03778 0.03995 0.04203 Eigenvalues --- 0.04241 0.05072 0.06168 0.06998 0.07149 Eigenvalues --- 0.07388 0.07837 0.07904 0.08646 0.09295 Eigenvalues --- 0.09976 0.10451 0.11454 0.17417 0.19083 Eigenvalues --- 0.24123 0.30562 0.31059 0.32318 0.32417 Eigenvalues --- 0.32491 0.32928 0.33912 0.34129 0.35870 Eigenvalues --- 0.37789 0.39013 0.39954 0.42409 0.44150 Eigenvalues --- 0.48026 0.67309 Eigenvectors required to have negative eigenvalues: D43 D41 D42 D26 D32 1 0.22913 0.22812 0.22767 -0.21928 -0.21584 D40 D37 D38 D39 D35 1 0.21578 0.21505 0.21477 0.21432 0.21405 RFO step: Lambda0=6.859025740D-05 Lambda=-8.20604318D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02210850 RMS(Int)= 0.00026956 Iteration 2 RMS(Cart)= 0.00033608 RMS(Int)= 0.00007265 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00007265 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80108 0.00040 0.00000 0.00189 0.00195 2.80304 R2 2.51984 0.00430 0.00000 0.01208 0.01210 2.53194 R3 2.07741 -0.00004 0.00000 -0.00202 -0.00202 2.07540 R4 2.86619 -0.00013 0.00000 -0.00052 -0.00047 2.86572 R5 2.12039 0.00000 0.00000 -0.00040 -0.00040 2.12000 R6 2.12419 0.00002 0.00000 -0.00009 -0.00009 2.12410 R7 2.80139 -0.00052 0.00000 -0.00282 -0.00287 2.79852 R8 2.87161 0.00008 0.00000 0.00022 0.00015 2.87176 R9 2.12240 0.00000 0.00000 -0.00035 -0.00035 2.12205 R10 2.12852 0.00004 0.00000 0.00001 0.00001 2.12854 R11 2.07848 0.00017 0.00000 -0.00037 -0.00037 2.07811 R12 2.12049 0.00000 0.00000 0.00028 0.00028 2.12077 R13 2.12228 -0.00005 0.00000 -0.00012 -0.00012 2.12217 R14 2.86762 -0.00047 0.00000 -0.00254 -0.00255 2.86506 R15 2.12192 -0.00003 0.00000 0.00014 0.00014 2.12206 R16 2.12348 -0.00009 0.00000 -0.00070 -0.00070 2.12279 A1 2.10603 -0.00054 0.00000 -0.00753 -0.00765 2.09839 A2 2.04071 0.00034 0.00000 0.00713 0.00717 2.04788 A3 2.13643 0.00020 0.00000 0.00043 0.00047 2.13691 A4 1.94153 -0.00017 0.00000 -0.00215 -0.00220 1.93932 A5 1.92423 0.00007 0.00000 0.00215 0.00217 1.92640 A6 1.90498 0.00001 0.00000 -0.00231 -0.00229 1.90268 A7 1.90666 0.00000 0.00000 -0.00105 -0.00102 1.90564 A8 1.91478 0.00010 0.00000 0.00208 0.00207 1.91685 A9 1.87030 -0.00001 0.00000 0.00144 0.00143 1.87174 A10 2.00669 -0.00031 0.00000 -0.00660 -0.00693 1.99976 A11 1.91344 0.00002 0.00000 0.00184 0.00193 1.91537 A12 1.87539 0.00013 0.00000 0.00261 0.00271 1.87810 A13 1.90252 0.00010 0.00000 0.00018 0.00031 1.90283 A14 1.90140 0.00007 0.00000 0.00014 0.00020 1.90159 A15 1.85861 0.00002 0.00000 0.00250 0.00246 1.86107 A16 2.12475 -0.00020 0.00000 -0.00450 -0.00472 2.12004 A17 2.13446 -0.00031 0.00000 -0.00739 -0.00728 2.12718 A18 2.02342 0.00051 0.00000 0.01199 0.01209 2.03552 A19 1.89893 -0.00016 0.00000 -0.00100 -0.00094 1.89799 A20 1.88931 0.00007 0.00000 0.00259 0.00263 1.89194 A21 2.00131 0.00036 0.00000 0.00011 -0.00006 2.00125 A22 1.86635 0.00002 0.00000 -0.00184 -0.00186 1.86449 A23 1.90135 -0.00014 0.00000 0.00152 0.00157 1.90292 A24 1.90199 -0.00018 0.00000 -0.00154 -0.00149 1.90050 A25 2.02894 0.00077 0.00000 -0.00055 -0.00087 2.02807 A26 1.88853 -0.00003 0.00000 0.00119 0.00128 1.88981 A27 1.89524 -0.00036 0.00000 -0.00232 -0.00222 1.89302 A28 1.90585 -0.00055 0.00000 -0.00448 -0.00439 1.90146 A29 1.88206 -0.00004 0.00000 0.00434 0.00444 1.88650 A30 1.85580 0.00017 0.00000 0.00209 0.00205 1.85785 D1 -0.63926 0.00015 0.00000 -0.01470 -0.01466 -0.65392 D2 -2.75727 0.00020 0.00000 -0.01339 -0.01336 -2.77063 D3 1.47601 0.00017 0.00000 -0.01502 -0.01500 1.46101 D4 2.50659 -0.00007 0.00000 -0.02362 -0.02362 2.48297 D5 0.38858 -0.00001 0.00000 -0.02232 -0.02232 0.36626 D6 -1.66133 -0.00005 0.00000 -0.02394 -0.02396 -1.68529 D7 -0.03579 -0.00007 0.00000 -0.00839 -0.00840 -0.04419 D8 -3.14038 -0.00022 0.00000 -0.01189 -0.01192 3.13089 D9 3.10130 0.00015 0.00000 0.00105 0.00105 3.10235 D10 -0.00328 0.00000 0.00000 -0.00246 -0.00247 -0.00575 D11 2.95756 0.00014 0.00000 0.00601 0.00599 2.96355 D12 -1.30341 0.00012 0.00000 0.00470 0.00470 -1.29871 D13 0.82387 0.00019 0.00000 0.00472 0.00470 0.82858 D14 -1.19739 0.00013 0.00000 0.00659 0.00658 -1.19081 D15 0.82482 0.00011 0.00000 0.00528 0.00530 0.83012 D16 2.95211 0.00018 0.00000 0.00531 0.00530 2.95741 D17 0.84803 0.00018 0.00000 0.00892 0.00892 0.85695 D18 2.87025 0.00016 0.00000 0.00761 0.00763 2.87788 D19 -1.28565 0.00022 0.00000 0.00763 0.00763 -1.27802 D20 0.51101 -0.00010 0.00000 0.04144 0.04136 0.55237 D21 -2.66536 0.00002 0.00000 0.04437 0.04433 -2.62103 D22 2.66129 -0.00019 0.00000 0.03832 0.03824 2.69953 D23 -0.51509 -0.00006 0.00000 0.04125 0.04121 -0.47387 D24 -1.60875 -0.00009 0.00000 0.04364 0.04363 -1.56511 D25 1.49806 0.00004 0.00000 0.04657 0.04661 1.54467 D26 -0.26944 -0.00012 0.00000 -0.05051 -0.05050 -0.31994 D27 -2.42037 0.00007 0.00000 -0.04514 -0.04510 -2.46546 D28 1.85540 0.00008 0.00000 -0.04701 -0.04702 1.80839 D29 -2.42553 0.00000 0.00000 -0.04832 -0.04831 -2.47384 D30 1.70673 0.00020 0.00000 -0.04295 -0.04291 1.66382 D31 -0.30069 0.00020 0.00000 -0.04482 -0.04483 -0.34551 D32 1.83612 -0.00012 0.00000 -0.05148 -0.05152 1.78460 D33 -0.31481 0.00008 0.00000 -0.04611 -0.04611 -0.36092 D34 -2.32222 0.00008 0.00000 -0.04798 -0.04803 -2.37026 D35 -0.38014 -0.00026 0.00000 0.02876 0.02878 -0.35136 D36 1.76175 -0.00017 0.00000 0.02632 0.02631 1.78806 D37 -2.51193 -0.00028 0.00000 0.02878 0.02881 -2.48312 D38 -2.51251 -0.00020 0.00000 0.02884 0.02886 -2.48365 D39 -0.37062 -0.00011 0.00000 0.02639 0.02639 -0.34424 D40 1.63888 -0.00022 0.00000 0.02886 0.02889 1.66776 D41 1.74023 -0.00005 0.00000 0.03104 0.03104 1.77126 D42 -2.40107 0.00003 0.00000 0.02860 0.02856 -2.37251 D43 -0.39157 -0.00007 0.00000 0.03106 0.03107 -0.36051 Item Value Threshold Converged? Maximum Force 0.004304 0.000450 NO RMS Force 0.000502 0.000300 NO Maximum Displacement 0.073485 0.001800 NO RMS Displacement 0.022148 0.001200 NO Predicted change in Energy=-6.099113D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.308795 2.492747 0.432336 2 6 0 0.069802 2.202833 -0.031997 3 6 0 -0.943844 4.877399 -0.057747 4 6 0 -1.784705 3.744590 0.392588 5 1 0 -1.906363 1.646703 0.797413 6 1 0 -2.805616 3.988477 0.720572 7 6 0 0.426938 3.044156 -1.242089 8 1 0 1.525323 2.935797 -1.445259 9 1 0 -0.111530 2.627290 -2.135066 10 6 0 0.091572 4.516816 -1.110025 11 1 0 1.033226 5.086640 -0.887339 12 1 0 -0.272959 4.882348 -2.107708 13 1 0 -1.596901 5.700599 -0.453793 14 1 0 0.173330 1.117014 -0.294361 15 1 0 -0.416661 5.291361 0.847477 16 1 0 0.790030 2.413539 0.804847 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483303 0.000000 3 C 2.461693 2.860322 0.000000 4 C 1.339843 2.448772 1.480914 0.000000 5 H 1.098253 2.214143 3.477807 2.140050 0.000000 6 H 2.135593 3.467408 2.205030 1.099688 2.509675 7 C 2.473969 1.516473 2.577303 2.837982 3.399520 8 H 3.428394 2.157102 3.433919 3.871450 4.297420 9 H 2.836036 2.153124 3.173483 3.230621 3.575250 10 C 2.904610 2.552868 1.519669 2.524796 3.983417 11 H 3.735624 3.158503 2.154254 3.373433 4.828327 12 H 3.637991 3.406738 2.156955 3.135499 4.645120 13 H 3.340441 3.897458 1.122940 2.139534 4.253864 14 H 2.148820 1.121854 3.929957 3.348128 2.407834 15 H 2.966561 3.247942 1.126373 2.114466 3.937671 16 H 2.133098 1.124026 3.133846 2.927613 2.803324 6 7 8 9 10 6 H 0.000000 7 C 3.897844 0.000000 8 H 4.955401 1.122262 0.000000 9 H 4.155189 1.123002 1.802859 0.000000 10 C 3.467553 1.516126 2.160474 2.159228 0.000000 11 H 4.304422 2.159902 2.275865 2.985916 1.122943 12 H 3.900324 2.148977 2.731615 2.260994 1.123329 13 H 2.402392 3.431330 4.286657 3.805028 2.164006 14 H 4.260224 2.162494 2.541737 2.397973 3.497234 15 H 2.724100 3.182432 3.817935 4.010728 2.165648 16 H 3.926347 2.172432 2.424126 3.082465 2.928882 11 12 13 14 15 11 H 0.000000 12 H 1.799210 0.000000 13 H 2.735412 2.271078 0.000000 14 H 4.104751 4.202992 4.916136 0.000000 15 H 2.270170 2.986815 1.803814 4.367729 0.000000 16 H 3.173028 3.963325 4.252808 1.808191 3.120862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.880608 1.172458 -0.103051 2 6 0 -1.412326 -0.150955 0.304429 3 6 0 1.407232 0.322432 0.218160 4 6 0 0.441916 1.377832 -0.165767 5 1 0 -1.610598 1.955172 -0.349290 6 1 0 0.865522 2.344741 -0.473920 7 6 0 -0.559611 -1.276252 -0.248991 8 1 0 -0.879006 -2.239751 0.229681 9 1 0 -0.770594 -1.373488 -1.347701 10 6 0 0.932533 -1.096118 -0.049744 11 1 0 1.267745 -1.746467 0.802126 12 1 0 1.455644 -1.479003 -0.967144 13 1 0 2.382322 0.488658 -0.313406 14 1 0 -2.467176 -0.276007 -0.056416 15 1 0 1.616669 0.436365 1.319010 16 1 0 -1.435338 -0.206603 1.426841 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7030944 4.6225804 2.5850902 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.0697227394 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=883512. SCF Done: E(RAM1) = -0.112303923213E-01 A.U. after 10 cycles Convg = 0.4600D-08 -V/T = 0.9995 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 -0.000901777 0.003696441 -0.000763900 2 6 -0.000450247 -0.000146784 0.000354379 3 6 -0.000018816 0.000225428 -0.000069077 4 6 0.000965259 -0.004226308 0.000618132 5 1 0.000003096 -0.000118273 0.000002734 6 1 0.000151106 0.000304291 0.000048447 7 6 0.000184542 -0.000265315 -0.000220995 8 1 -0.000042341 -0.000091331 -0.000255579 9 1 -0.000293349 -0.000109214 0.000170393 10 6 0.000204194 0.000443179 0.000017985 11 1 -0.000098251 0.000127563 0.000263717 12 1 0.000281857 0.000055132 -0.000148316 13 1 -0.000018493 -0.000044402 -0.000078078 14 1 0.000094785 -0.000048262 0.000143564 15 1 -0.000109314 0.000079439 -0.000021926 16 1 0.000047751 0.000118414 -0.000061481 ------------------------------------------------------------------- Cartesian Forces: Max 0.004226308 RMS 0.000861766 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003576942 RMS 0.000412652 Search for a saddle point. Step number 48 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 39 40 44 45 46 47 48 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00133 0.00185 0.00837 0.01793 0.02389 Eigenvalues --- 0.03177 0.03729 0.03778 0.03994 0.04205 Eigenvalues --- 0.04241 0.05077 0.06180 0.07012 0.07151 Eigenvalues --- 0.07391 0.07843 0.07906 0.08646 0.09296 Eigenvalues --- 0.09986 0.10452 0.11463 0.17463 0.19191 Eigenvalues --- 0.24195 0.30575 0.31066 0.32319 0.32417 Eigenvalues --- 0.32497 0.32931 0.33919 0.34135 0.35883 Eigenvalues --- 0.37798 0.39034 0.39985 0.42446 0.44162 Eigenvalues --- 0.48099 0.67621 Eigenvectors required to have negative eigenvalues: D32 D33 D34 D26 D29 1 -0.25416 -0.25111 -0.25030 -0.24679 -0.24606 D27 D30 D28 D31 D35 1 -0.24374 -0.24301 -0.24293 -0.24220 0.18922 RFO step: Lambda0=5.454762912D-05 Lambda=-8.92991819D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03059710 RMS(Int)= 0.00048634 Iteration 2 RMS(Cart)= 0.00061076 RMS(Int)= 0.00011121 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00011121 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80304 -0.00027 0.00000 -0.00003 -0.00001 2.80302 R2 2.53194 -0.00358 0.00000 -0.00971 -0.00970 2.52223 R3 2.07540 0.00009 0.00000 0.00085 0.00085 2.07625 R4 2.86572 0.00005 0.00000 0.00224 0.00227 2.86799 R5 2.12000 0.00002 0.00000 -0.00108 -0.00108 2.11891 R6 2.12410 0.00001 0.00000 0.00020 0.00020 2.12430 R7 2.79852 0.00048 0.00000 0.00608 0.00607 2.80460 R8 2.87176 0.00008 0.00000 0.00111 0.00108 2.87284 R9 2.12205 0.00001 0.00000 -0.00081 -0.00081 2.12124 R10 2.12854 -0.00004 0.00000 -0.00038 -0.00038 2.12816 R11 2.07811 -0.00006 0.00000 -0.00123 -0.00123 2.07688 R12 2.12077 0.00001 0.00000 -0.00139 -0.00139 2.11938 R13 2.12217 0.00005 0.00000 0.00040 0.00040 2.12256 R14 2.86506 0.00031 0.00000 0.00242 0.00241 2.86748 R15 2.12206 0.00003 0.00000 -0.00016 -0.00016 2.12190 R16 2.12279 0.00006 0.00000 -0.00053 -0.00053 2.12225 A1 2.09839 0.00051 0.00000 -0.00544 -0.00577 2.09261 A2 2.04788 -0.00034 0.00000 -0.00070 -0.00053 2.04735 A3 2.13691 -0.00018 0.00000 0.00614 0.00630 2.14321 A4 1.93932 0.00001 0.00000 -0.00723 -0.00744 1.93188 A5 1.92640 0.00000 0.00000 0.00367 0.00379 1.93019 A6 1.90268 0.00005 0.00000 0.00177 0.00174 1.90442 A7 1.90564 0.00002 0.00000 0.00485 0.00494 1.91057 A8 1.91685 -0.00005 0.00000 -0.00424 -0.00422 1.91263 A9 1.87174 -0.00002 0.00000 0.00144 0.00142 1.87316 A10 1.99976 0.00009 0.00000 -0.00395 -0.00437 1.99539 A11 1.91537 0.00006 0.00000 0.00524 0.00538 1.92075 A12 1.87810 -0.00013 0.00000 -0.00256 -0.00245 1.87565 A13 1.90283 -0.00009 0.00000 -0.00118 -0.00104 1.90179 A14 1.90159 0.00007 0.00000 0.00146 0.00155 1.90315 A15 1.86107 0.00000 0.00000 0.00133 0.00128 1.86235 A16 2.12004 0.00021 0.00000 -0.01067 -0.01103 2.10900 A17 2.12718 0.00021 0.00000 0.01263 0.01281 2.13998 A18 2.03552 -0.00043 0.00000 -0.00209 -0.00191 2.03361 A19 1.89799 0.00012 0.00000 0.00620 0.00629 1.90428 A20 1.89194 -0.00005 0.00000 -0.00455 -0.00447 1.88747 A21 2.00125 -0.00029 0.00000 -0.00804 -0.00834 1.99291 A22 1.86449 -0.00003 0.00000 0.00149 0.00145 1.86594 A23 1.90292 0.00015 0.00000 0.00459 0.00474 1.90765 A24 1.90050 0.00011 0.00000 0.00087 0.00086 1.90136 A25 2.02807 -0.00054 0.00000 -0.00834 -0.00875 2.01932 A26 1.88981 -0.00002 0.00000 -0.00445 -0.00430 1.88551 A27 1.89302 0.00030 0.00000 0.00646 0.00657 1.89959 A28 1.90146 0.00042 0.00000 0.00626 0.00636 1.90782 A29 1.88650 -0.00003 0.00000 0.00054 0.00066 1.88716 A30 1.85785 -0.00011 0.00000 0.00020 0.00014 1.85798 D1 -0.65392 -0.00017 0.00000 -0.04010 -0.04005 -0.69397 D2 -2.77063 -0.00019 0.00000 -0.04388 -0.04386 -2.81448 D3 1.46101 -0.00020 0.00000 -0.04883 -0.04886 1.41215 D4 2.48297 -0.00003 0.00000 -0.04020 -0.04015 2.44282 D5 0.36626 -0.00006 0.00000 -0.04398 -0.04396 0.32230 D6 -1.68529 -0.00006 0.00000 -0.04893 -0.04896 -1.73424 D7 -0.04419 0.00004 0.00000 0.00290 0.00293 -0.04126 D8 3.13089 0.00013 0.00000 0.00780 0.00782 3.13871 D9 3.10235 -0.00010 0.00000 0.00303 0.00306 3.10541 D10 -0.00575 -0.00001 0.00000 0.00793 0.00795 0.00220 D11 2.96355 0.00005 0.00000 0.03319 0.03311 2.99665 D12 -1.29871 0.00006 0.00000 0.03582 0.03576 -1.26295 D13 0.82858 -0.00003 0.00000 0.02810 0.02800 0.85657 D14 -1.19081 0.00007 0.00000 0.03635 0.03631 -1.15450 D15 0.83012 0.00007 0.00000 0.03897 0.03896 0.86909 D16 2.95741 -0.00002 0.00000 0.03125 0.03120 2.98861 D17 0.85695 0.00003 0.00000 0.03848 0.03847 0.89542 D18 2.87788 0.00003 0.00000 0.04111 0.04112 2.91900 D19 -1.27802 -0.00006 0.00000 0.03339 0.03336 -1.24466 D20 0.55237 0.00005 0.00000 0.04625 0.04620 0.59857 D21 -2.62103 -0.00003 0.00000 0.04188 0.04189 -2.57915 D22 2.69953 0.00004 0.00000 0.04590 0.04583 2.74536 D23 -0.47387 -0.00003 0.00000 0.04154 0.04151 -0.43236 D24 -1.56511 0.00000 0.00000 0.04881 0.04882 -1.51630 D25 1.54467 -0.00007 0.00000 0.04445 0.04450 1.58917 D26 -0.31994 0.00025 0.00000 -0.05339 -0.05333 -0.37328 D27 -2.46546 0.00010 0.00000 -0.05217 -0.05213 -2.51760 D28 1.80839 0.00007 0.00000 -0.05343 -0.05345 1.75494 D29 -2.47384 0.00018 0.00000 -0.05652 -0.05645 -2.53030 D30 1.66382 0.00002 0.00000 -0.05529 -0.05525 1.60857 D31 -0.34551 0.00000 0.00000 -0.05656 -0.05657 -0.40208 D32 1.78460 0.00019 0.00000 -0.05826 -0.05826 1.72634 D33 -0.36092 0.00004 0.00000 -0.05703 -0.05706 -0.41798 D34 -2.37026 0.00001 0.00000 -0.05830 -0.05837 -2.42863 D35 -0.35136 -0.00001 0.00000 0.01881 0.01880 -0.33256 D36 1.78806 -0.00009 0.00000 0.01191 0.01187 1.79993 D37 -2.48312 -0.00001 0.00000 0.01570 0.01573 -2.46739 D38 -2.48365 -0.00008 0.00000 0.01286 0.01286 -2.47080 D39 -0.34424 -0.00016 0.00000 0.00595 0.00593 -0.33831 D40 1.66776 -0.00008 0.00000 0.00975 0.00979 1.67756 D41 1.77126 -0.00018 0.00000 0.00807 0.00802 1.77928 D42 -2.37251 -0.00026 0.00000 0.00116 0.00109 -2.37141 D43 -0.36051 -0.00018 0.00000 0.00496 0.00495 -0.35555 Item Value Threshold Converged? Maximum Force 0.003577 0.000450 NO RMS Force 0.000413 0.000300 NO Maximum Displacement 0.104902 0.001800 NO RMS Displacement 0.030724 0.001200 NO Predicted change in Energy=-1.732743D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.318243 2.491822 0.415567 2 6 0 0.073067 2.217023 -0.019070 3 6 0 -0.928863 4.869319 -0.043508 4 6 0 -1.792708 3.738810 0.378815 5 1 0 -1.918695 1.636351 0.754357 6 1 0 -2.816559 3.992337 0.687578 7 6 0 0.424967 3.041493 -1.243714 8 1 0 1.520171 2.930851 -1.458452 9 1 0 -0.125502 2.612826 -2.123958 10 6 0 0.084509 4.515019 -1.119930 11 1 0 1.023231 5.097378 -0.918752 12 1 0 -0.302643 4.868792 -2.113002 13 1 0 -1.561680 5.723049 -0.405055 14 1 0 0.205997 1.128051 -0.250890 15 1 0 -0.381631 5.236137 0.869865 16 1 0 0.777427 2.469051 0.819998 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483297 0.000000 3 C 2.452521 2.835338 0.000000 4 C 1.334709 2.440342 1.484128 0.000000 5 H 1.098705 2.214155 3.473966 2.139449 0.000000 6 H 2.137870 3.464251 2.206124 1.099037 2.522160 7 C 2.468630 1.517675 2.571829 2.834949 3.385183 8 H 3.429473 2.162286 3.428920 3.873437 4.289295 9 H 2.808284 2.150964 3.172606 3.211120 3.528986 10 C 2.901515 2.548099 1.520243 2.524417 3.976494 11 H 3.748577 3.163650 2.151449 3.385099 4.840757 12 H 3.615949 3.399646 2.162165 3.115494 4.613246 13 H 3.342680 3.887622 1.122510 2.145933 4.262957 14 H 2.151126 1.121281 3.915100 3.347748 2.404829 15 H 2.935114 3.179939 1.126174 2.115244 3.915913 16 H 2.134459 1.124133 3.068934 2.900436 2.822547 6 7 8 9 10 6 H 0.000000 7 C 3.891207 0.000000 8 H 4.953728 1.121528 0.000000 9 H 4.129113 1.123211 1.803407 0.000000 10 C 3.457815 1.517403 2.164557 2.161137 0.000000 11 H 4.306437 2.165683 2.287370 2.990837 1.122859 12 H 3.864091 2.150372 2.739836 2.262936 1.123047 13 H 2.400820 3.441055 4.289967 3.832848 2.163405 14 H 4.268572 2.166774 2.536799 2.413055 3.498792 15 H 2.740282 3.151870 3.788437 3.988777 2.167160 16 H 3.905723 2.170444 2.440546 3.082667 2.903350 11 12 13 14 15 11 H 0.000000 12 H 1.799008 0.000000 13 H 2.708710 2.287359 0.000000 14 H 4.107246 4.209432 4.925694 0.000000 15 H 2.278605 3.006439 1.804167 4.298578 0.000000 16 H 3.160977 3.940533 4.190547 1.808761 3.000445 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.937311 1.123085 -0.114318 2 6 0 -1.390164 -0.220059 0.322780 3 6 0 1.377057 0.391783 0.237475 4 6 0 0.367356 1.397817 -0.176089 5 1 0 -1.712761 1.854476 -0.380582 6 1 0 0.752121 2.376307 -0.496079 7 6 0 -0.495174 -1.301613 -0.253911 8 1 0 -0.763776 -2.286572 0.210344 9 1 0 -0.713784 -1.387683 -1.352275 10 6 0 0.988717 -1.046438 -0.065592 11 1 0 1.373950 -1.693379 0.767400 12 1 0 1.521139 -1.377147 -0.997468 13 1 0 2.363548 0.613733 -0.249969 14 1 0 -2.449553 -0.402211 0.003742 15 1 0 1.531716 0.504553 1.347264 16 1 0 -1.365491 -0.269530 1.445553 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7039510 4.6407053 2.6046665 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1946027416 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=883512. SCF Done: E(RAM1) = -0.111621030857E-01 A.U. after 11 cycles Convg = 0.4591D-08 -V/T = 0.9995 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 0.000531457 -0.003872146 0.000375292 2 6 0.001099815 -0.000114466 -0.000349342 3 6 -0.000947910 -0.000076977 -0.000203800 4 6 -0.000305179 0.004661721 -0.000180105 5 1 0.000004716 0.000190733 0.000029679 6 1 -0.000200916 -0.000206086 -0.000050053 7 6 -0.000472622 -0.000070885 -0.000140544 8 1 0.000003551 -0.000004617 0.000107573 9 1 0.000071136 0.000157088 -0.000033456 10 6 0.000299222 -0.000240556 0.000510748 11 1 0.000164775 -0.000325176 -0.000029373 12 1 -0.000091830 0.000129113 0.000146375 13 1 -0.000225732 -0.000238289 0.000006331 14 1 0.000049199 0.000022643 -0.000106204 15 1 0.000094898 0.000131862 -0.000150209 16 1 -0.000074580 -0.000143964 0.000067087 ------------------------------------------------------------------- Cartesian Forces: Max 0.004661721 RMS 0.000921596 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003918516 RMS 0.000466372 Search for a saddle point. Step number 49 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 45 46 47 48 49 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00124 0.00215 0.00838 0.01800 0.02395 Eigenvalues --- 0.03184 0.03732 0.03777 0.03995 0.04211 Eigenvalues --- 0.04243 0.05082 0.06195 0.07019 0.07156 Eigenvalues --- 0.07395 0.07853 0.07910 0.08647 0.09305 Eigenvalues --- 0.09995 0.10454 0.11469 0.17510 0.19243 Eigenvalues --- 0.24254 0.30588 0.31067 0.32320 0.32417 Eigenvalues --- 0.32505 0.32935 0.33927 0.34143 0.35894 Eigenvalues --- 0.37806 0.39045 0.40023 0.42473 0.44172 Eigenvalues --- 0.48147 0.67805 Eigenvectors required to have negative eigenvalues: D34 D32 D33 D28 D26 1 -0.23802 -0.23702 -0.23682 -0.23331 -0.23231 D27 D31 D29 D30 D43 1 -0.23211 -0.22773 -0.22672 -0.22652 0.20541 RFO step: Lambda0=5.232924546D-05 Lambda=-7.05486821D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02114721 RMS(Int)= 0.00026960 Iteration 2 RMS(Cart)= 0.00031784 RMS(Int)= 0.00005959 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00005959 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80302 0.00066 0.00000 0.00226 0.00231 2.80533 R2 2.52223 0.00392 0.00000 0.00951 0.00957 2.53181 R3 2.07625 -0.00014 0.00000 -0.00143 -0.00143 2.07482 R4 2.86799 -0.00011 0.00000 -0.00111 -0.00113 2.86686 R5 2.11891 0.00001 0.00000 0.00030 0.00030 2.11921 R6 2.12430 -0.00003 0.00000 -0.00003 -0.00003 2.12427 R7 2.80460 -0.00093 0.00000 -0.00578 -0.00577 2.79883 R8 2.87284 0.00009 0.00000 -0.00051 -0.00055 2.87229 R9 2.12124 -0.00006 0.00000 -0.00027 -0.00027 2.12096 R10 2.12816 -0.00003 0.00000 -0.00001 -0.00001 2.12815 R11 2.07688 0.00013 0.00000 0.00037 0.00037 2.07725 R12 2.11938 -0.00002 0.00000 0.00089 0.00089 2.12027 R13 2.12256 -0.00007 0.00000 -0.00033 -0.00033 2.12224 R14 2.86748 0.00011 0.00000 -0.00046 -0.00052 2.86696 R15 2.12190 -0.00004 0.00000 -0.00036 -0.00036 2.12154 R16 2.12225 -0.00006 0.00000 0.00034 0.00034 2.12259 A1 2.09261 -0.00038 0.00000 -0.00181 -0.00185 2.09077 A2 2.04735 0.00031 0.00000 0.00382 0.00384 2.05119 A3 2.14321 0.00007 0.00000 -0.00201 -0.00199 2.14122 A4 1.93188 -0.00035 0.00000 0.00337 0.00324 1.93512 A5 1.93019 0.00017 0.00000 0.00018 0.00022 1.93041 A6 1.90442 0.00004 0.00000 -0.00284 -0.00281 1.90161 A7 1.91057 0.00008 0.00000 -0.00261 -0.00255 1.90802 A8 1.91263 0.00014 0.00000 0.00241 0.00243 1.91507 A9 1.87316 -0.00007 0.00000 -0.00060 -0.00062 1.87254 A10 1.99539 -0.00028 0.00000 -0.00534 -0.00551 1.98988 A11 1.92075 -0.00011 0.00000 -0.00127 -0.00121 1.91955 A12 1.87565 0.00023 0.00000 0.00470 0.00473 1.88038 A13 1.90179 0.00033 0.00000 0.00274 0.00280 1.90459 A14 1.90315 -0.00017 0.00000 -0.00221 -0.00218 1.90097 A15 1.86235 0.00000 0.00000 0.00184 0.00182 1.86416 A16 2.10900 0.00001 0.00000 0.00062 0.00054 2.10954 A17 2.13998 -0.00023 0.00000 -0.00674 -0.00671 2.13327 A18 2.03361 0.00023 0.00000 0.00640 0.00642 2.04003 A19 1.90428 -0.00025 0.00000 -0.00576 -0.00566 1.89862 A20 1.88747 0.00009 0.00000 0.00332 0.00337 1.89085 A21 1.99291 0.00036 0.00000 0.00669 0.00643 1.99934 A22 1.86594 0.00007 0.00000 -0.00145 -0.00149 1.86446 A23 1.90765 -0.00008 0.00000 -0.00117 -0.00109 1.90656 A24 1.90136 -0.00020 0.00000 -0.00206 -0.00201 1.89935 A25 2.01932 0.00070 0.00000 0.00289 0.00260 2.02192 A26 1.88551 0.00007 0.00000 0.00479 0.00486 1.89037 A27 1.89959 -0.00044 0.00000 -0.00627 -0.00616 1.89343 A28 1.90782 -0.00044 0.00000 -0.00327 -0.00318 1.90464 A29 1.88716 -0.00008 0.00000 0.00114 0.00121 1.88838 A30 1.85798 0.00014 0.00000 0.00052 0.00048 1.85846 D1 -0.69397 0.00019 0.00000 0.00303 0.00307 -0.69089 D2 -2.81448 0.00021 0.00000 0.00394 0.00397 -2.81051 D3 1.41215 0.00017 0.00000 0.00630 0.00630 1.41846 D4 2.44282 0.00007 0.00000 0.00358 0.00360 2.44642 D5 0.32230 0.00009 0.00000 0.00449 0.00450 0.32680 D6 -1.73424 0.00005 0.00000 0.00685 0.00683 -1.72741 D7 -0.04126 0.00005 0.00000 0.00305 0.00302 -0.03824 D8 3.13871 -0.00018 0.00000 -0.00610 -0.00611 3.13260 D9 3.10541 0.00017 0.00000 0.00246 0.00245 3.10786 D10 0.00220 -0.00006 0.00000 -0.00670 -0.00668 -0.00448 D11 2.99665 -0.00005 0.00000 -0.02905 -0.02907 2.96759 D12 -1.26295 -0.00005 0.00000 -0.03203 -0.03202 -1.29497 D13 0.85657 -0.00001 0.00000 -0.02784 -0.02785 0.82872 D14 -1.15450 -0.00001 0.00000 -0.02836 -0.02838 -1.18288 D15 0.86909 -0.00002 0.00000 -0.03134 -0.03133 0.83775 D16 2.98861 0.00003 0.00000 -0.02716 -0.02716 2.96145 D17 0.89542 0.00003 0.00000 -0.02921 -0.02921 0.86621 D18 2.91900 0.00003 0.00000 -0.03219 -0.03216 2.88684 D19 -1.24466 0.00007 0.00000 -0.02800 -0.02799 -1.27265 D20 0.59857 -0.00033 0.00000 0.01404 0.01398 0.61255 D21 -2.57915 -0.00013 0.00000 0.02239 0.02237 -2.55678 D22 2.74536 -0.00018 0.00000 0.01277 0.01273 2.75809 D23 -0.43236 0.00003 0.00000 0.02112 0.02112 -0.41124 D24 -1.51630 -0.00011 0.00000 0.01690 0.01690 -1.49940 D25 1.58917 0.00010 0.00000 0.02525 0.02528 1.61445 D26 -0.37328 0.00003 0.00000 -0.03918 -0.03915 -0.41243 D27 -2.51760 0.00006 0.00000 -0.04066 -0.04062 -2.55822 D28 1.75494 0.00008 0.00000 -0.04055 -0.04054 1.71439 D29 -2.53030 0.00012 0.00000 -0.03583 -0.03581 -2.56610 D30 1.60857 0.00015 0.00000 -0.03731 -0.03728 1.57129 D31 -0.40208 0.00017 0.00000 -0.03719 -0.03720 -0.43928 D32 1.72634 0.00003 0.00000 -0.03831 -0.03831 1.68803 D33 -0.41798 0.00006 0.00000 -0.03979 -0.03979 -0.45776 D34 -2.42863 0.00008 0.00000 -0.03967 -0.03970 -2.46833 D35 -0.33256 -0.00029 0.00000 0.04479 0.04483 -0.28773 D36 1.79993 -0.00003 0.00000 0.05060 0.05060 1.85053 D37 -2.46739 -0.00014 0.00000 0.05010 0.05015 -2.41724 D38 -2.47080 -0.00015 0.00000 0.04848 0.04852 -2.42228 D39 -0.33831 0.00010 0.00000 0.05429 0.05429 -0.28402 D40 1.67756 0.00000 0.00000 0.05379 0.05383 1.73139 D41 1.77928 -0.00007 0.00000 0.05203 0.05203 1.83131 D42 -2.37141 0.00018 0.00000 0.05784 0.05780 -2.31361 D43 -0.35555 0.00007 0.00000 0.05734 0.05734 -0.29821 Item Value Threshold Converged? Maximum Force 0.003919 0.000450 NO RMS Force 0.000466 0.000300 NO Maximum Displacement 0.083218 0.001800 NO RMS Displacement 0.021138 0.001200 NO Predicted change in Energy=-8.376129D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.322595 2.492122 0.412795 2 6 0 0.069875 2.213508 -0.019868 3 6 0 -0.922820 4.871877 -0.036276 4 6 0 -1.791226 3.746851 0.380588 5 1 0 -1.930300 1.640644 0.746210 6 1 0 -2.817752 3.997166 0.683741 7 6 0 0.434480 3.043999 -1.235957 8 1 0 1.536704 2.947420 -1.422125 9 1 0 -0.085744 2.607828 -2.130573 10 6 0 0.072704 4.513362 -1.127443 11 1 0 1.008306 5.111304 -0.961599 12 1 0 -0.346681 4.845200 -2.115185 13 1 0 -1.552173 5.734602 -0.381708 14 1 0 0.197966 1.125891 -0.261336 15 1 0 -0.357854 5.224037 0.872045 16 1 0 0.769955 2.452497 0.826542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484518 0.000000 3 C 2.454530 2.837717 0.000000 4 C 1.339775 2.444423 1.481077 0.000000 5 H 1.097946 2.217148 3.473926 2.142225 0.000000 6 H 2.138707 3.466251 2.207785 1.099234 2.518863 7 C 2.471895 1.517078 2.573448 2.839187 3.389775 8 H 3.427800 2.157901 3.416631 3.868330 4.292954 9 H 2.830531 2.152854 3.195730 3.242217 3.551579 10 C 2.899070 2.552657 1.519950 2.517128 3.971789 11 H 3.765922 3.188218 2.154714 3.391250 4.857725 12 H 3.588881 3.389642 2.157432 3.085769 4.578713 13 H 3.346284 3.893593 1.122365 2.142287 4.263293 14 H 2.152474 1.121439 3.916532 3.352370 2.410319 15 H 2.933427 3.168871 1.126166 2.116167 3.915242 16 H 2.133430 1.124116 3.076254 2.904113 2.820803 6 7 8 9 10 6 H 0.000000 7 C 3.894969 0.000000 8 H 4.949538 1.122000 0.000000 9 H 4.161068 1.123039 1.802653 0.000000 10 C 3.449867 1.517130 2.163863 2.159267 0.000000 11 H 4.311284 2.162937 2.274573 2.971672 1.122671 12 H 3.828752 2.151181 2.762071 2.252589 1.123225 13 H 2.399074 3.451938 4.288591 3.871131 2.165127 14 H 4.269889 2.164478 2.541185 2.402223 3.498684 15 H 2.755316 3.134331 3.746405 3.991780 2.165269 16 H 3.908713 2.171709 2.426799 3.082349 2.924274 11 12 13 14 15 11 H 0.000000 12 H 1.799323 0.000000 13 H 2.698300 2.291111 0.000000 14 H 4.126807 4.191260 4.931297 0.000000 15 H 2.289400 3.011177 1.805262 4.288157 0.000000 16 H 3.213022 3.952931 4.198138 1.808461 2.992567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.882409 1.167396 -0.119639 2 6 0 -1.402588 -0.151975 0.319074 3 6 0 1.393798 0.325118 0.246652 4 6 0 0.439731 1.377418 -0.172883 5 1 0 -1.616413 1.936566 -0.393683 6 1 0 0.868411 2.335444 -0.499585 7 6 0 -0.557464 -1.279987 -0.242066 8 1 0 -0.862860 -2.240196 0.251509 9 1 0 -0.792179 -1.387315 -1.335046 10 6 0 0.938630 -1.087994 -0.079203 11 1 0 1.311828 -1.773620 0.727661 12 1 0 1.439584 -1.413049 -1.030528 13 1 0 2.396262 0.506369 -0.224431 14 1 0 -2.466218 -0.286111 -0.010049 15 1 0 1.536156 0.415213 1.360145 16 1 0 -1.392764 -0.193161 1.442393 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7001654 4.6372812 2.6020839 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1628956586 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=883512. SCF Done: E(RAM1) = -0.111201250978E-01 A.U. after 11 cycles Convg = 0.4096D-08 -V/T = 0.9995 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 -0.000295573 0.002749077 -0.000505066 2 6 -0.000917079 0.000015011 0.000380805 3 6 0.000528843 0.000504881 -0.000157472 4 6 0.000303284 -0.003760728 0.000580221 5 1 0.000042235 -0.000051381 0.000024492 6 1 0.000155257 0.000116360 0.000105010 7 6 0.000323500 -0.000085364 -0.000248956 8 1 -0.000022624 0.000040882 -0.000119235 9 1 -0.000121447 -0.000125519 0.000108571 10 6 -0.000014129 0.000234318 -0.000217204 11 1 -0.000091086 0.000090853 0.000266217 12 1 0.000194574 0.000040196 -0.000090862 13 1 0.000074647 0.000047711 -0.000153564 14 1 -0.000076996 0.000005317 0.000067253 15 1 -0.000133327 0.000163325 0.000028192 16 1 0.000049920 0.000015061 -0.000068404 ------------------------------------------------------------------- Cartesian Forces: Max 0.003760728 RMS 0.000716408 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002846872 RMS 0.000351194 Search for a saddle point. Step number 50 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 47 48 49 50 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00095 0.00215 0.00839 0.01802 0.02396 Eigenvalues --- 0.03188 0.03729 0.03777 0.03994 0.04213 Eigenvalues --- 0.04244 0.05083 0.06198 0.07032 0.07157 Eigenvalues --- 0.07394 0.07859 0.07910 0.08648 0.09307 Eigenvalues --- 0.10006 0.10455 0.11472 0.17522 0.19332 Eigenvalues --- 0.24301 0.30596 0.31074 0.32320 0.32418 Eigenvalues --- 0.32508 0.32937 0.33932 0.34144 0.35900 Eigenvalues --- 0.37826 0.39077 0.40047 0.42493 0.44192 Eigenvalues --- 0.48205 0.68047 Eigenvectors required to have negative eigenvalues: D33 D34 D32 D27 D28 1 -0.23254 -0.23103 -0.22947 -0.22713 -0.22561 D30 D26 D31 D29 D37 1 -0.22535 -0.22405 -0.22384 -0.22228 0.21671 RFO step: Lambda0=4.241648069D-05 Lambda=-3.52074031D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02116083 RMS(Int)= 0.00025573 Iteration 2 RMS(Cart)= 0.00031160 RMS(Int)= 0.00007249 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00007249 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80533 -0.00063 0.00000 -0.00277 -0.00273 2.80260 R2 2.53181 -0.00285 0.00000 -0.00759 -0.00752 2.52429 R3 2.07482 0.00002 0.00000 0.00109 0.00109 2.07591 R4 2.86686 0.00020 0.00000 0.00129 0.00129 2.86815 R5 2.11921 -0.00003 0.00000 0.00024 0.00024 2.11945 R6 2.12427 -0.00002 0.00000 0.00041 0.00041 2.12468 R7 2.79883 0.00106 0.00000 0.00524 0.00528 2.80411 R8 2.87229 0.00000 0.00000 -0.00022 -0.00027 2.87202 R9 2.12096 0.00004 0.00000 -0.00014 -0.00014 2.12083 R10 2.12815 0.00001 0.00000 -0.00053 -0.00053 2.12761 R11 2.07725 -0.00009 0.00000 -0.00041 -0.00041 2.07684 R12 2.12027 -0.00001 0.00000 -0.00021 -0.00021 2.12006 R13 2.12224 0.00002 0.00000 0.00031 0.00031 2.12255 R14 2.86696 0.00011 0.00000 0.00141 0.00134 2.86830 R15 2.12154 0.00001 0.00000 0.00009 0.00009 2.12163 R16 2.12259 0.00002 0.00000 -0.00004 -0.00004 2.12255 A1 2.09077 0.00037 0.00000 0.00321 0.00313 2.09390 A2 2.05119 -0.00025 0.00000 -0.00409 -0.00406 2.04713 A3 2.14122 -0.00012 0.00000 0.00090 0.00093 2.14215 A4 1.93512 0.00026 0.00000 0.00532 0.00520 1.94031 A5 1.93041 -0.00013 0.00000 -0.00138 -0.00132 1.92909 A6 1.90161 -0.00004 0.00000 -0.00002 0.00000 1.90161 A7 1.90802 -0.00003 0.00000 -0.00020 -0.00015 1.90786 A8 1.91507 -0.00010 0.00000 -0.00273 -0.00271 1.91236 A9 1.87254 0.00003 0.00000 -0.00126 -0.00128 1.87126 A10 1.98988 0.00005 0.00000 -0.00321 -0.00343 1.98645 A11 1.91955 0.00018 0.00000 0.00338 0.00343 1.92298 A12 1.88038 -0.00014 0.00000 -0.00079 -0.00071 1.87967 A13 1.90459 -0.00018 0.00000 -0.00276 -0.00266 1.90193 A14 1.90097 0.00011 0.00000 0.00340 0.00343 1.90440 A15 1.86416 -0.00003 0.00000 0.00024 0.00021 1.86437 A16 2.10954 0.00007 0.00000 -0.00376 -0.00382 2.10572 A17 2.13327 0.00009 0.00000 0.00631 0.00634 2.13961 A18 2.04003 -0.00016 0.00000 -0.00251 -0.00248 2.03754 A19 1.89862 0.00017 0.00000 0.00046 0.00054 1.89915 A20 1.89085 -0.00006 0.00000 -0.00332 -0.00322 1.88763 A21 1.99934 -0.00026 0.00000 0.00323 0.00293 2.00227 A22 1.86446 -0.00003 0.00000 -0.00066 -0.00071 1.86375 A23 1.90656 0.00007 0.00000 0.00018 0.00030 1.90686 A24 1.89935 0.00013 0.00000 -0.00017 -0.00010 1.89925 A25 2.02192 -0.00040 0.00000 0.00004 -0.00032 2.02161 A26 1.89037 -0.00012 0.00000 -0.00458 -0.00445 1.88591 A27 1.89343 0.00028 0.00000 0.00200 0.00210 1.89553 A28 1.90464 0.00036 0.00000 0.00403 0.00413 1.90877 A29 1.88838 -0.00004 0.00000 -0.00148 -0.00137 1.88701 A30 1.85846 -0.00006 0.00000 -0.00001 -0.00006 1.85840 D1 -0.69089 -0.00008 0.00000 -0.00319 -0.00315 -0.69404 D2 -2.81051 -0.00013 0.00000 -0.00559 -0.00557 -2.81608 D3 1.41846 -0.00007 0.00000 -0.00324 -0.00324 1.41522 D4 2.44642 0.00000 0.00000 0.00301 0.00302 2.44944 D5 0.32680 -0.00005 0.00000 0.00061 0.00061 0.32741 D6 -1.72741 0.00001 0.00000 0.00296 0.00293 -1.72448 D7 -0.03824 0.00000 0.00000 0.01097 0.01098 -0.02726 D8 3.13260 0.00008 0.00000 0.00934 0.00931 -3.14127 D9 3.10786 -0.00008 0.00000 0.00445 0.00447 3.11233 D10 -0.00448 0.00000 0.00000 0.00283 0.00281 -0.00168 D11 2.96759 0.00000 0.00000 -0.02698 -0.02704 2.94055 D12 -1.29497 0.00002 0.00000 -0.02930 -0.02932 -1.32429 D13 0.82872 -0.00004 0.00000 -0.02981 -0.02988 0.79885 D14 -1.18288 -0.00002 0.00000 -0.02536 -0.02539 -1.20826 D15 0.83775 0.00001 0.00000 -0.02768 -0.02767 0.81009 D16 2.96145 -0.00006 0.00000 -0.02819 -0.02822 2.93322 D17 0.86621 -0.00005 0.00000 -0.02858 -0.02859 0.83762 D18 2.88684 -0.00003 0.00000 -0.03091 -0.03087 2.85597 D19 -1.27265 -0.00009 0.00000 -0.03142 -0.03143 -1.30408 D20 0.61255 0.00004 0.00000 0.01106 0.01101 0.62356 D21 -2.55678 -0.00003 0.00000 0.01275 0.01272 -2.54406 D22 2.75809 -0.00002 0.00000 0.00772 0.00767 2.76576 D23 -0.41124 -0.00009 0.00000 0.00941 0.00938 -0.40186 D24 -1.49940 -0.00004 0.00000 0.00937 0.00935 -1.49005 D25 1.61445 -0.00010 0.00000 0.01105 0.01107 1.62552 D26 -0.41243 0.00023 0.00000 -0.04202 -0.04202 -0.45445 D27 -2.55822 0.00014 0.00000 -0.04374 -0.04371 -2.60193 D28 1.71439 0.00012 0.00000 -0.04237 -0.04240 1.67200 D29 -2.56610 0.00009 0.00000 -0.04205 -0.04204 -2.60815 D30 1.57129 0.00000 0.00000 -0.04377 -0.04374 1.52755 D31 -0.43928 -0.00002 0.00000 -0.04240 -0.04242 -0.48170 D32 1.68803 0.00017 0.00000 -0.04270 -0.04273 1.64530 D33 -0.45776 0.00007 0.00000 -0.04442 -0.04442 -0.50219 D34 -2.46833 0.00006 0.00000 -0.04305 -0.04311 -2.51144 D35 -0.28773 0.00012 0.00000 0.05123 0.05121 -0.23652 D36 1.85053 -0.00004 0.00000 0.04840 0.04837 1.89890 D37 -2.41724 0.00006 0.00000 0.04973 0.04975 -2.36750 D38 -2.42228 0.00003 0.00000 0.04822 0.04822 -2.37406 D39 -0.28402 -0.00013 0.00000 0.04540 0.04538 -0.23864 D40 1.73139 -0.00003 0.00000 0.04672 0.04676 1.77815 D41 1.83131 -0.00004 0.00000 0.04900 0.04896 1.88027 D42 -2.31361 -0.00020 0.00000 0.04618 0.04612 -2.26749 D43 -0.29821 -0.00011 0.00000 0.04750 0.04750 -0.25071 Item Value Threshold Converged? Maximum Force 0.002847 0.000450 NO RMS Force 0.000351 0.000300 NO Maximum Displacement 0.075683 0.001800 NO RMS Displacement 0.021153 0.001200 NO Predicted change in Energy= 4.477660D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.328911 2.495345 0.405463 2 6 0 0.063130 2.212508 -0.020832 3 6 0 -0.915204 4.871593 -0.029769 4 6 0 -1.791752 3.748218 0.384439 5 1 0 -1.939069 1.642040 0.731546 6 1 0 -2.815043 4.006485 0.691056 7 6 0 0.446501 3.046680 -1.229457 8 1 0 1.553938 2.964685 -1.389106 9 1 0 -0.045694 2.598672 -2.134234 10 6 0 0.061167 4.511912 -1.137537 11 1 0 0.986781 5.132377 -1.000559 12 1 0 -0.384920 4.818169 -2.121817 13 1 0 -1.536467 5.745742 -0.360583 14 1 0 0.185965 1.125114 -0.266572 15 1 0 -0.337354 5.206935 0.876459 16 1 0 0.759779 2.441832 0.831352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483071 0.000000 3 C 2.450946 2.833363 0.000000 4 C 1.335797 2.441973 1.483872 0.000000 5 H 1.098523 2.213663 3.472451 2.139666 0.000000 6 H 2.138621 3.465403 2.208481 1.099019 2.521819 7 C 2.475685 1.517758 2.573674 2.847207 3.392564 8 H 3.428057 2.158809 3.403051 3.866915 4.295073 9 H 2.847346 2.151147 3.217295 3.273207 3.565489 10 C 2.894773 2.556226 1.519809 2.516535 3.966180 11 H 3.780644 3.215374 2.151276 3.399171 4.872704 12 H 3.560024 3.377033 2.158869 3.066804 4.543660 13 H 3.345891 3.893312 1.122293 2.147168 4.265584 14 H 2.150352 1.121563 3.912130 3.349008 2.404002 15 H 2.925362 3.151525 1.125884 2.117832 3.910877 16 H 2.132339 1.124334 3.074221 2.901152 2.816630 6 7 8 9 10 6 H 0.000000 7 C 3.904775 0.000000 8 H 4.949790 1.121886 0.000000 9 H 4.199226 1.123205 1.802223 0.000000 10 C 3.445547 1.517840 2.164617 2.159934 0.000000 11 H 4.310808 2.166663 2.274099 2.961568 1.122720 12 H 3.804810 2.150753 2.780546 2.245305 1.123207 13 H 2.401190 3.460063 4.282843 3.907978 2.162967 14 H 4.269123 2.165050 2.552539 2.390230 3.499223 15 H 2.759419 3.117051 3.706407 3.994042 2.167500 16 H 3.904763 2.170465 2.415471 3.077026 2.941057 11 12 13 14 15 11 H 0.000000 12 H 1.799308 0.000000 13 H 2.674429 2.299652 0.000000 14 H 4.151891 4.172109 4.932121 0.000000 15 H 2.298280 3.023749 1.805120 4.271024 0.000000 16 H 3.262892 3.959611 4.196341 1.807884 2.975152 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.866015 1.175997 -0.127456 2 6 0 -1.403756 -0.133001 0.316231 3 6 0 1.394282 0.308767 0.254786 4 6 0 0.454154 1.375111 -0.170595 5 1 0 -1.593035 1.950107 -0.408433 6 1 0 0.899017 2.327298 -0.491966 7 6 0 -0.572027 -1.280124 -0.227761 8 1 0 -0.875854 -2.226143 0.293166 9 1 0 -0.825823 -1.412060 -1.313934 10 6 0 0.928595 -1.095126 -0.094556 11 1 0 1.322200 -1.797162 0.688210 12 1 0 1.405574 -1.399892 -1.064712 13 1 0 2.406129 0.481069 -0.199106 14 1 0 -2.467401 -0.254944 -0.017975 15 1 0 1.519950 0.388489 1.370790 16 1 0 -1.402158 -0.166501 1.440065 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6940087 4.6432852 2.6018438 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1643556352 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=883512. SCF Done: E(RAM1) = -0.110784029822E-01 A.U. after 10 cycles Convg = 0.8090D-08 -V/T = 0.9995 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 0.000284292 -0.002332640 0.000417020 2 6 0.000716711 0.000053787 -0.000282459 3 6 -0.000489750 -0.000571077 0.000088555 4 6 -0.000291606 0.003079839 -0.000521980 5 1 -0.000048979 0.000068026 0.000021899 6 1 -0.000008580 -0.000124619 0.000040223 7 6 -0.000096681 -0.000046691 -0.000008883 8 1 -0.000006075 -0.000013304 0.000023064 9 1 -0.000038540 0.000114066 -0.000003368 10 6 -0.000023402 -0.000096902 0.000206101 11 1 0.000146628 -0.000276554 -0.000004808 12 1 -0.000014814 0.000175962 0.000073471 13 1 -0.000170638 -0.000161266 0.000040994 14 1 0.000037436 0.000023085 -0.000054739 15 1 0.000081685 0.000096558 -0.000093166 16 1 -0.000077687 0.000011732 0.000058076 ------------------------------------------------------------------- Cartesian Forces: Max 0.003079839 RMS 0.000595881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002294589 RMS 0.000283359 Search for a saddle point. Step number 51 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 48 49 50 51 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00079 0.00207 0.00840 0.01803 0.02399 Eigenvalues --- 0.03194 0.03733 0.03777 0.03994 0.04214 Eigenvalues --- 0.04245 0.05085 0.06202 0.07044 0.07159 Eigenvalues --- 0.07394 0.07863 0.07910 0.08651 0.09313 Eigenvalues --- 0.10022 0.10454 0.11480 0.17532 0.19405 Eigenvalues --- 0.24338 0.30603 0.31078 0.32320 0.32418 Eigenvalues --- 0.32509 0.32939 0.33935 0.34145 0.35906 Eigenvalues --- 0.37843 0.39106 0.40066 0.42512 0.44207 Eigenvalues --- 0.48254 0.68218 Eigenvectors required to have negative eigenvalues: D32 D34 D26 D28 D33 1 -0.22674 -0.22633 -0.22540 -0.22500 -0.22432 D27 D29 D31 D43 D30 1 -0.22299 -0.21950 -0.21909 0.21901 -0.21708 RFO step: Lambda0=2.982555373D-05 Lambda=-2.02193251D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01926686 RMS(Int)= 0.00021065 Iteration 2 RMS(Cart)= 0.00025362 RMS(Int)= 0.00005402 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005402 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80260 0.00048 0.00000 0.00188 0.00192 2.80452 R2 2.52429 0.00229 0.00000 0.00641 0.00644 2.53073 R3 2.07591 -0.00002 0.00000 -0.00101 -0.00101 2.07490 R4 2.86815 -0.00011 0.00000 -0.00013 -0.00011 2.86804 R5 2.11945 -0.00001 0.00000 -0.00018 -0.00018 2.11927 R6 2.12468 0.00000 0.00000 0.00010 0.00010 2.12478 R7 2.80411 -0.00088 0.00000 -0.00398 -0.00399 2.80012 R8 2.87202 -0.00001 0.00000 -0.00061 -0.00066 2.87136 R9 2.12083 -0.00004 0.00000 -0.00028 -0.00028 2.12055 R10 2.12761 0.00000 0.00000 0.00001 0.00001 2.12762 R11 2.07684 -0.00001 0.00000 -0.00036 -0.00036 2.07649 R12 2.12006 -0.00001 0.00000 0.00018 0.00018 2.12024 R13 2.12255 -0.00003 0.00000 -0.00029 -0.00029 2.12226 R14 2.86830 -0.00004 0.00000 0.00037 0.00033 2.86863 R15 2.12163 -0.00003 0.00000 -0.00029 -0.00029 2.12134 R16 2.12255 -0.00001 0.00000 0.00000 0.00000 2.12255 A1 2.09390 -0.00033 0.00000 -0.00409 -0.00414 2.08975 A2 2.04713 0.00025 0.00000 0.00425 0.00428 2.05141 A3 2.14215 0.00008 0.00000 -0.00016 -0.00013 2.14202 A4 1.94031 -0.00009 0.00000 0.00159 0.00154 1.94186 A5 1.92909 0.00004 0.00000 0.00087 0.00089 1.92999 A6 1.90161 -0.00001 0.00000 -0.00266 -0.00265 1.89896 A7 1.90786 0.00002 0.00000 -0.00040 -0.00038 1.90748 A8 1.91236 0.00004 0.00000 0.00027 0.00028 1.91264 A9 1.87126 0.00000 0.00000 0.00027 0.00026 1.87152 A10 1.98645 0.00005 0.00000 -0.00534 -0.00556 1.98089 A11 1.92298 -0.00018 0.00000 -0.00023 -0.00017 1.92281 A12 1.87967 0.00011 0.00000 0.00438 0.00445 1.88412 A13 1.90193 0.00015 0.00000 0.00267 0.00276 1.90468 A14 1.90440 -0.00015 0.00000 -0.00189 -0.00185 1.90255 A15 1.86437 0.00002 0.00000 0.00073 0.00070 1.86508 A16 2.10572 -0.00008 0.00000 -0.00295 -0.00305 2.10267 A17 2.13961 -0.00009 0.00000 -0.00279 -0.00274 2.13687 A18 2.03754 0.00017 0.00000 0.00579 0.00583 2.04338 A19 1.89915 -0.00009 0.00000 -0.00270 -0.00265 1.89651 A20 1.88763 0.00007 0.00000 0.00236 0.00242 1.89005 A21 2.00227 0.00011 0.00000 0.00110 0.00092 2.00319 A22 1.86375 0.00004 0.00000 0.00020 0.00018 1.86392 A23 1.90686 -0.00004 0.00000 0.00069 0.00075 1.90761 A24 1.89925 -0.00008 0.00000 -0.00169 -0.00165 1.89760 A25 2.02161 0.00033 0.00000 -0.00133 -0.00160 2.02001 A26 1.88591 0.00011 0.00000 0.00379 0.00388 1.88979 A27 1.89553 -0.00025 0.00000 -0.00313 -0.00306 1.89248 A28 1.90877 -0.00034 0.00000 -0.00280 -0.00272 1.90605 A29 1.88701 0.00007 0.00000 0.00301 0.00310 1.89010 A30 1.85840 0.00006 0.00000 0.00057 0.00053 1.85894 D1 -0.69404 0.00010 0.00000 -0.00650 -0.00648 -0.70052 D2 -2.81608 0.00011 0.00000 -0.00767 -0.00766 -2.82373 D3 1.41522 0.00009 0.00000 -0.00691 -0.00690 1.40832 D4 2.44944 0.00003 0.00000 -0.00707 -0.00706 2.44239 D5 0.32741 0.00004 0.00000 -0.00824 -0.00824 0.31917 D6 -1.72448 0.00002 0.00000 -0.00747 -0.00748 -1.73196 D7 -0.02726 -0.00004 0.00000 0.00066 0.00065 -0.02661 D8 -3.14127 -0.00005 0.00000 -0.00133 -0.00136 3.14056 D9 3.11233 0.00003 0.00000 0.00126 0.00127 3.11360 D10 -0.00168 0.00002 0.00000 -0.00073 -0.00074 -0.00242 D11 2.94055 0.00000 0.00000 -0.01415 -0.01418 2.92636 D12 -1.32429 0.00003 0.00000 -0.01407 -0.01408 -1.33837 D13 0.79885 0.00004 0.00000 -0.01376 -0.01379 0.78506 D14 -1.20826 0.00000 0.00000 -0.01228 -0.01230 -1.22056 D15 0.81009 0.00003 0.00000 -0.01220 -0.01220 0.79789 D16 2.93322 0.00005 0.00000 -0.01189 -0.01190 2.92132 D17 0.83762 0.00004 0.00000 -0.01203 -0.01204 0.82558 D18 2.85597 0.00007 0.00000 -0.01195 -0.01194 2.84403 D19 -1.30408 0.00009 0.00000 -0.01164 -0.01164 -1.31572 D20 0.62356 -0.00008 0.00000 0.02363 0.02356 0.64712 D21 -2.54406 -0.00008 0.00000 0.02538 0.02534 -2.51872 D22 2.76576 0.00001 0.00000 0.02310 0.02305 2.78881 D23 -0.40186 0.00001 0.00000 0.02485 0.02483 -0.37703 D24 -1.49005 0.00000 0.00000 0.02633 0.02632 -1.46372 D25 1.62552 0.00000 0.00000 0.02808 0.02810 1.65362 D26 -0.45445 -0.00009 0.00000 -0.04313 -0.04313 -0.49758 D27 -2.60193 0.00004 0.00000 -0.04151 -0.04149 -2.64342 D28 1.67200 0.00003 0.00000 -0.04254 -0.04256 1.62944 D29 -2.60815 0.00000 0.00000 -0.04110 -0.04109 -2.64924 D30 1.52755 0.00013 0.00000 -0.03948 -0.03945 1.48811 D31 -0.48170 0.00013 0.00000 -0.04051 -0.04052 -0.52222 D32 1.64530 -0.00002 0.00000 -0.04241 -0.04243 1.60287 D33 -0.50219 0.00010 0.00000 -0.04079 -0.04079 -0.54297 D34 -2.51144 0.00010 0.00000 -0.04182 -0.04186 -2.55330 D35 -0.23652 -0.00014 0.00000 0.03808 0.03807 -0.19845 D36 1.89890 -0.00002 0.00000 0.03992 0.03990 1.93880 D37 -2.36750 -0.00010 0.00000 0.04075 0.04077 -2.32673 D38 -2.37406 -0.00007 0.00000 0.04030 0.04030 -2.33375 D39 -0.23864 0.00005 0.00000 0.04214 0.04213 -0.19650 D40 1.77815 -0.00002 0.00000 0.04297 0.04300 1.82115 D41 1.88027 -0.00004 0.00000 0.04062 0.04060 1.92087 D42 -2.26749 0.00008 0.00000 0.04246 0.04242 -2.22507 D43 -0.25071 0.00001 0.00000 0.04329 0.04329 -0.20742 Item Value Threshold Converged? Maximum Force 0.002295 0.000450 NO RMS Force 0.000283 0.000300 YES Maximum Displacement 0.074437 0.001800 NO RMS Displacement 0.019289 0.001200 NO Predicted change in Energy= 5.334476D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.334495 2.495024 0.399416 2 6 0 0.061495 2.214198 -0.018755 3 6 0 -0.906627 4.870239 -0.021448 4 6 0 -1.793034 3.753150 0.381056 5 1 0 -1.950780 1.643129 0.715717 6 1 0 -2.818384 4.011124 0.680280 7 6 0 0.453071 3.048244 -1.224762 8 1 0 1.563955 2.977015 -1.365130 9 1 0 -0.019057 2.593049 -2.136431 10 6 0 0.050106 4.509646 -1.145456 11 1 0 0.971778 5.141685 -1.039625 12 1 0 -0.424310 4.798061 -2.121846 13 1 0 -1.519212 5.758149 -0.330588 14 1 0 0.188723 1.127077 -0.263027 15 1 0 -0.310714 5.182922 0.881183 16 1 0 0.750331 2.445598 0.839266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.484088 0.000000 3 C 2.449866 2.826981 0.000000 4 C 1.339207 2.442846 1.481762 0.000000 5 H 1.097988 2.216939 3.471010 2.142211 0.000000 6 H 2.139946 3.465731 2.210276 1.098830 2.522180 7 C 2.477781 1.517701 2.572238 2.849656 3.393863 8 H 3.427383 2.156850 3.390214 3.862762 4.296805 9 H 2.858409 2.152804 3.232108 3.290983 3.573324 10 C 2.891790 2.557082 1.519459 2.509919 3.960357 11 H 3.794015 3.231249 2.153781 3.404490 4.884922 12 H 3.534003 3.366800 2.156272 3.038053 4.509486 13 H 3.348882 3.893001 1.122146 2.145097 4.267833 14 H 2.151814 1.121467 3.907610 3.352382 2.408676 15 H 2.916337 3.124380 1.125889 2.119351 3.904783 16 H 2.131293 1.124385 3.060265 2.896265 2.820500 6 7 8 9 10 6 H 0.000000 7 C 3.906244 0.000000 8 H 4.945501 1.121980 0.000000 9 H 4.216755 1.123052 1.802293 0.000000 10 C 3.436578 1.518014 2.165400 2.158740 0.000000 11 H 4.312954 2.164677 2.267691 2.946232 1.122565 12 H 3.768656 2.153234 2.800362 2.241990 1.123206 13 H 2.400375 3.468866 4.279124 3.940735 2.164608 14 H 4.272031 2.164647 2.555028 2.387863 3.498524 15 H 2.775227 3.094386 3.664196 3.987292 2.165816 16 H 3.900240 2.170658 2.409097 3.077088 2.947835 11 12 13 14 15 11 H 0.000000 12 H 1.799540 0.000000 13 H 2.662291 2.308503 0.000000 14 H 4.163335 4.160185 4.936440 0.000000 15 H 2.309976 3.029721 1.805476 4.243646 0.000000 16 H 3.293653 3.960056 4.182389 1.808024 2.936071 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.837671 1.196319 -0.133801 2 6 0 -1.405138 -0.098565 0.317613 3 6 0 1.396629 0.274699 0.266657 4 6 0 0.490669 1.362421 -0.171197 5 1 0 -1.543081 1.985794 -0.424840 6 1 0 0.958190 2.301377 -0.498631 7 6 0 -0.602515 -1.268743 -0.220807 8 1 0 -0.919871 -2.200116 0.318330 9 1 0 -0.870555 -1.412308 -1.301913 10 6 0 0.903274 -1.112562 -0.108663 11 1 0 1.294878 -1.842424 0.649031 12 1 0 1.361683 -1.398093 -1.093511 13 1 0 2.421976 0.428925 -0.162399 14 1 0 -2.472215 -0.197927 -0.012784 15 1 0 1.498291 0.337301 1.386198 16 1 0 -1.400793 -0.123942 1.441703 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6915008 4.6471667 2.6063740 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1827590766 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=883512. SCF Done: E(RAM1) = -0.110472142498E-01 A.U. after 11 cycles Convg = 0.1961D-08 -V/T = 0.9995 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 -0.000267782 0.001894095 -0.000236733 2 6 -0.000496800 -0.000028943 0.000167014 3 6 0.000396915 0.000420225 -0.000026231 4 6 0.000170638 -0.002511518 0.000382015 5 1 0.000057550 -0.000055713 0.000000649 6 1 0.000075234 0.000078946 0.000044659 7 6 0.000012304 0.000074607 0.000000613 8 1 -0.000013125 0.000034754 -0.000093427 9 1 -0.000036331 -0.000102936 0.000058201 10 6 0.000081057 0.000045188 -0.000293844 11 1 -0.000049895 0.000064009 0.000173986 12 1 0.000130677 0.000000811 -0.000063757 13 1 0.000035963 0.000012513 -0.000153341 14 1 -0.000044199 0.000003977 -0.000007974 15 1 -0.000092150 0.000045452 0.000070135 16 1 0.000039943 0.000024532 -0.000021964 ------------------------------------------------------------------- Cartesian Forces: Max 0.002511518 RMS 0.000479974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001888536 RMS 0.000231945 Search for a saddle point. Step number 52 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 50 51 52 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00062 0.00209 0.00840 0.01803 0.02398 Eigenvalues --- 0.03192 0.03732 0.03777 0.03993 0.04214 Eigenvalues --- 0.04245 0.05086 0.06209 0.07047 0.07161 Eigenvalues --- 0.07395 0.07868 0.07911 0.08654 0.09315 Eigenvalues --- 0.10023 0.10455 0.11482 0.17548 0.19459 Eigenvalues --- 0.24368 0.30607 0.31080 0.32321 0.32418 Eigenvalues --- 0.32511 0.32940 0.33940 0.34147 0.35911 Eigenvalues --- 0.37852 0.39124 0.40075 0.42525 0.44213 Eigenvalues --- 0.48281 0.68316 Eigenvectors required to have negative eigenvalues: D43 D37 D41 D35 D40 1 0.22844 0.22670 0.22597 0.22423 0.22352 D38 D42 D36 D39 D34 1 0.22104 0.22089 0.21915 0.21597 -0.21413 RFO step: Lambda0=2.218604376D-05 Lambda=-1.69583748D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01865785 RMS(Int)= 0.00020236 Iteration 2 RMS(Cart)= 0.00024584 RMS(Int)= 0.00005542 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005542 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80452 -0.00035 0.00000 -0.00147 -0.00145 2.80307 R2 2.53073 -0.00189 0.00000 -0.00510 -0.00504 2.52569 R3 2.07490 0.00001 0.00000 0.00074 0.00074 2.07563 R4 2.86804 0.00005 0.00000 0.00047 0.00045 2.86849 R5 2.11927 -0.00001 0.00000 0.00030 0.00030 2.11957 R6 2.12478 0.00001 0.00000 0.00038 0.00038 2.12516 R7 2.80012 0.00074 0.00000 0.00373 0.00377 2.80389 R8 2.87136 0.00008 0.00000 0.00000 -0.00003 2.87134 R9 2.12055 0.00003 0.00000 -0.00009 -0.00009 2.12046 R10 2.12762 0.00002 0.00000 -0.00050 -0.00050 2.12713 R11 2.07649 -0.00004 0.00000 -0.00027 -0.00027 2.07622 R12 2.12024 0.00000 0.00000 0.00018 0.00018 2.12041 R13 2.12226 0.00001 0.00000 0.00023 0.00023 2.12249 R14 2.86863 -0.00009 0.00000 0.00009 0.00003 2.86866 R15 2.12134 0.00001 0.00000 0.00006 0.00006 2.12141 R16 2.12255 0.00000 0.00000 -0.00007 -0.00007 2.12248 A1 2.08975 0.00023 0.00000 0.00295 0.00289 2.09265 A2 2.05141 -0.00020 0.00000 -0.00385 -0.00383 2.04758 A3 2.14202 -0.00003 0.00000 0.00090 0.00092 2.14294 A4 1.94186 0.00016 0.00000 0.00517 0.00504 1.94690 A5 1.92999 -0.00006 0.00000 -0.00124 -0.00119 1.92880 A6 1.89896 -0.00003 0.00000 -0.00074 -0.00072 1.89824 A7 1.90748 -0.00005 0.00000 -0.00122 -0.00118 1.90631 A8 1.91264 -0.00006 0.00000 -0.00164 -0.00161 1.91102 A9 1.87152 0.00004 0.00000 -0.00056 -0.00058 1.87094 A10 1.98089 0.00004 0.00000 -0.00318 -0.00333 1.97756 A11 1.92281 0.00012 0.00000 0.00192 0.00196 1.92477 A12 1.88412 -0.00013 0.00000 -0.00060 -0.00056 1.88356 A13 1.90468 -0.00015 0.00000 -0.00245 -0.00239 1.90229 A14 1.90255 0.00011 0.00000 0.00319 0.00321 1.90576 A15 1.86508 0.00001 0.00000 0.00146 0.00145 1.86652 A16 2.10267 0.00002 0.00000 -0.00238 -0.00243 2.10024 A17 2.13687 0.00007 0.00000 0.00421 0.00423 2.14110 A18 2.04338 -0.00010 0.00000 -0.00178 -0.00176 2.04162 A19 1.89651 0.00009 0.00000 -0.00061 -0.00054 1.89596 A20 1.89005 -0.00006 0.00000 -0.00180 -0.00172 1.88832 A21 2.00319 -0.00010 0.00000 0.00370 0.00345 2.00664 A22 1.86392 -0.00002 0.00000 -0.00143 -0.00147 1.86245 A23 1.90761 0.00001 0.00000 -0.00049 -0.00040 1.90722 A24 1.89760 0.00008 0.00000 0.00027 0.00033 1.89793 A25 2.02001 -0.00030 0.00000 -0.00055 -0.00081 2.01920 A26 1.88979 -0.00005 0.00000 -0.00264 -0.00256 1.88724 A27 1.89248 0.00020 0.00000 0.00103 0.00111 1.89358 A28 1.90605 0.00024 0.00000 0.00251 0.00259 1.90864 A29 1.89010 -0.00002 0.00000 -0.00049 -0.00041 1.88970 A30 1.85894 -0.00004 0.00000 0.00020 0.00016 1.85910 D1 -0.70052 -0.00004 0.00000 0.00271 0.00274 -0.69778 D2 -2.82373 -0.00004 0.00000 0.00159 0.00162 -2.82212 D3 1.40832 -0.00004 0.00000 0.00344 0.00344 1.41175 D4 2.44239 -0.00001 0.00000 0.00689 0.00690 2.44929 D5 0.31917 -0.00001 0.00000 0.00577 0.00578 0.32495 D6 -1.73196 0.00000 0.00000 0.00762 0.00760 -1.72437 D7 -0.02661 0.00000 0.00000 0.00783 0.00784 -0.01878 D8 3.14056 0.00003 0.00000 0.00576 0.00574 -3.13688 D9 3.11360 -0.00003 0.00000 0.00343 0.00344 3.11703 D10 -0.00242 -0.00001 0.00000 0.00135 0.00134 -0.00107 D11 2.92636 -0.00001 0.00000 -0.02907 -0.02912 2.89724 D12 -1.33837 -0.00002 0.00000 -0.03205 -0.03205 -1.37042 D13 0.78506 -0.00002 0.00000 -0.03055 -0.03059 0.75447 D14 -1.22056 -0.00001 0.00000 -0.02805 -0.02808 -1.24864 D15 0.79789 -0.00002 0.00000 -0.03103 -0.03102 0.76688 D16 2.92132 -0.00002 0.00000 -0.02953 -0.02955 2.89177 D17 0.82558 -0.00003 0.00000 -0.03038 -0.03039 0.79519 D18 2.84403 -0.00004 0.00000 -0.03336 -0.03332 2.81071 D19 -1.31572 -0.00004 0.00000 -0.03186 -0.03186 -1.34758 D20 0.64712 0.00004 0.00000 0.00693 0.00690 0.65402 D21 -2.51872 0.00001 0.00000 0.00898 0.00896 -2.50976 D22 2.78881 -0.00004 0.00000 0.00291 0.00287 2.79168 D23 -0.37703 -0.00007 0.00000 0.00496 0.00494 -0.37209 D24 -1.46372 -0.00004 0.00000 0.00536 0.00535 -1.45837 D25 1.65362 -0.00006 0.00000 0.00741 0.00742 1.66104 D26 -0.49758 0.00014 0.00000 -0.03390 -0.03389 -0.53146 D27 -2.64342 0.00008 0.00000 -0.03473 -0.03470 -2.67812 D28 1.62944 0.00006 0.00000 -0.03412 -0.03413 1.59531 D29 -2.64924 0.00007 0.00000 -0.03233 -0.03232 -2.68156 D30 1.48811 0.00002 0.00000 -0.03316 -0.03314 1.45497 D31 -0.52222 -0.00001 0.00000 -0.03255 -0.03256 -0.55478 D32 1.60287 0.00008 0.00000 -0.03450 -0.03451 1.56836 D33 -0.54297 0.00003 0.00000 -0.03532 -0.03532 -0.57830 D34 -2.55330 0.00000 0.00000 -0.03471 -0.03475 -2.58805 D35 -0.19845 0.00006 0.00000 0.04510 0.04509 -0.15335 D36 1.93880 -0.00004 0.00000 0.04320 0.04318 1.98198 D37 -2.32673 0.00002 0.00000 0.04450 0.04452 -2.28221 D38 -2.33375 0.00001 0.00000 0.04366 0.04367 -2.29009 D39 -0.19650 -0.00010 0.00000 0.04176 0.04175 -0.15475 D40 1.82115 -0.00003 0.00000 0.04306 0.04310 1.86425 D41 1.92087 -0.00002 0.00000 0.04548 0.04546 1.96632 D42 -2.22507 -0.00012 0.00000 0.04358 0.04354 -2.18153 D43 -0.20742 -0.00005 0.00000 0.04489 0.04489 -0.16253 Item Value Threshold Converged? Maximum Force 0.001889 0.000450 NO RMS Force 0.000232 0.000300 YES Maximum Displacement 0.073693 0.001800 NO RMS Displacement 0.018653 0.001200 NO Predicted change in Energy= 2.979648D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.339237 2.498323 0.395159 2 6 0 0.055395 2.212055 -0.021133 3 6 0 -0.900623 4.870828 -0.016940 4 6 0 -1.792654 3.755563 0.385544 5 1 0 -1.957239 1.645618 0.707254 6 1 0 -2.815149 4.019704 0.688610 7 6 0 0.463423 3.051609 -1.218131 8 1 0 1.578181 2.994648 -1.332664 9 1 0 0.019940 2.587283 -2.139672 10 6 0 0.040058 4.507983 -1.153679 11 1 0 0.952190 5.157410 -1.073112 12 1 0 -0.456340 4.773735 -2.125520 13 1 0 -1.507683 5.765640 -0.316771 14 1 0 0.175003 1.125846 -0.273893 15 1 0 -0.294928 5.171859 0.882810 16 1 0 0.742508 2.430204 0.841987 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483323 0.000000 3 C 2.447650 2.825431 0.000000 4 C 1.336537 2.441943 1.483755 0.000000 5 H 1.098378 2.214067 3.470284 2.140666 0.000000 6 H 2.139867 3.465739 2.210796 1.098688 2.524409 7 C 2.481615 1.517940 2.571583 2.856082 3.397576 8 H 3.426812 2.156721 3.375745 3.859243 4.298877 9 H 2.877612 2.151805 3.250847 3.320707 3.591791 10 C 2.887922 2.560114 1.519446 2.508820 3.955427 11 H 3.804892 3.253616 2.151870 3.409841 4.895626 12 H 3.508680 3.354478 2.157064 3.021234 4.479110 13 H 3.348221 3.893402 1.122100 2.148224 4.269111 14 H 2.150407 1.121626 3.904855 3.349917 2.404012 15 H 2.911388 3.114526 1.125627 2.120459 3.902367 16 H 2.130248 1.124584 3.065010 2.896888 2.814669 6 7 8 9 10 6 H 0.000000 7 C 3.914320 0.000000 8 H 4.943444 1.122073 0.000000 9 H 4.253086 1.123172 1.801479 0.000000 10 C 3.432878 1.518030 2.165188 2.159092 0.000000 11 H 4.311714 2.166638 2.266445 2.934654 1.122600 12 H 3.748582 2.152913 2.816567 2.237770 1.123169 13 H 2.401781 3.473280 4.270011 3.969705 2.162781 14 H 4.271047 2.164102 2.565605 2.375074 3.497297 15 H 2.777892 3.079692 3.627273 3.989307 2.168002 16 H 3.899610 2.169820 2.397092 3.071981 2.965348 11 12 13 14 15 11 H 0.000000 12 H 1.799646 0.000000 13 H 2.644422 2.315334 0.000000 14 H 4.182856 4.139350 4.935683 0.000000 15 H 2.319728 3.038849 1.806196 4.234267 0.000000 16 H 3.339045 3.966796 4.187030 1.807927 2.931657 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812066 1.211376 -0.139256 2 6 0 -1.407617 -0.069702 0.312856 3 6 0 1.399685 0.247332 0.272769 4 6 0 0.516414 1.355056 -0.168033 5 1 0 -1.503382 2.012154 -0.434672 6 1 0 1.005676 2.284470 -0.490411 7 6 0 -0.625971 -1.262309 -0.207587 8 1 0 -0.948407 -2.176495 0.357521 9 1 0 -0.912670 -1.428206 -1.280805 10 6 0 0.883495 -1.126325 -0.121351 11 1 0 1.283006 -1.874012 0.614573 12 1 0 1.319136 -1.397467 -1.120455 13 1 0 2.432121 0.383248 -0.145216 14 1 0 -2.473315 -0.149525 -0.027674 15 1 0 1.489782 0.301229 1.393489 16 1 0 -1.415596 -0.087969 1.437263 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6866366 4.6513936 2.6053085 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1790603648 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=883512. SCF Done: E(RAM1) = -0.110267885386E-01 A.U. after 10 cycles Convg = 0.5557D-08 -V/T = 0.9995 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 0.000266158 -0.001553079 0.000201572 2 6 0.000329192 0.000014865 -0.000117946 3 6 -0.000369977 -0.000422749 0.000027934 4 6 -0.000118722 0.002026828 -0.000336420 5 1 -0.000056121 0.000052653 0.000020428 6 1 -0.000024607 -0.000082956 0.000030289 7 6 0.000087378 -0.000070125 -0.000047820 8 1 -0.000003048 -0.000013932 -0.000001185 9 1 -0.000059226 0.000091811 -0.000007024 10 6 -0.000065300 0.000021901 0.000172155 11 1 0.000087535 -0.000157662 -0.000001834 12 1 -0.000015241 0.000097623 0.000036268 13 1 -0.000097507 -0.000082617 0.000072057 14 1 0.000023532 0.000006252 0.000010964 15 1 0.000064270 0.000066368 -0.000087676 16 1 -0.000048315 0.000004819 0.000028237 ------------------------------------------------------------------- Cartesian Forces: Max 0.002026828 RMS 0.000391554 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001488836 RMS 0.000183248 Search for a saddle point. Step number 53 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 50 51 52 53 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00042 0.00208 0.00840 0.01803 0.02400 Eigenvalues --- 0.03195 0.03735 0.03778 0.03993 0.04214 Eigenvalues --- 0.04245 0.05087 0.06211 0.07054 0.07162 Eigenvalues --- 0.07395 0.07871 0.07911 0.08657 0.09318 Eigenvalues --- 0.10031 0.10454 0.11486 0.17550 0.19502 Eigenvalues --- 0.24380 0.30610 0.31083 0.32321 0.32418 Eigenvalues --- 0.32512 0.32941 0.33942 0.34147 0.35911 Eigenvalues --- 0.37862 0.39141 0.40082 0.42533 0.44220 Eigenvalues --- 0.48311 0.68431 Eigenvectors required to have negative eigenvalues: D43 D40 D37 D41 D42 1 0.23391 0.22954 0.22863 0.22764 0.22757 D38 D39 D35 D36 D26 1 0.22327 0.22320 0.22236 0.22229 -0.20851 RFO step: Lambda0=1.828285662D-05 Lambda=-8.43642241D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01993170 RMS(Int)= 0.00022844 Iteration 2 RMS(Cart)= 0.00027558 RMS(Int)= 0.00006037 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00006037 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80307 0.00022 0.00000 0.00052 0.00057 2.80364 R2 2.52569 0.00149 0.00000 0.00420 0.00426 2.52995 R3 2.07563 0.00000 0.00000 -0.00049 -0.00049 2.07514 R4 2.86849 0.00002 0.00000 0.00030 0.00031 2.86880 R5 2.11957 -0.00001 0.00000 0.00000 0.00000 2.11956 R6 2.12516 -0.00001 0.00000 0.00027 0.00027 2.12542 R7 2.80389 -0.00061 0.00000 -0.00282 -0.00281 2.80108 R8 2.87134 -0.00004 0.00000 -0.00084 -0.00089 2.87045 R9 2.12046 -0.00003 0.00000 -0.00020 -0.00020 2.12027 R10 2.12713 -0.00002 0.00000 -0.00008 -0.00008 2.12705 R11 2.07622 0.00001 0.00000 -0.00020 -0.00020 2.07602 R12 2.12041 0.00000 0.00000 0.00010 0.00010 2.12051 R13 2.12249 -0.00001 0.00000 -0.00012 -0.00012 2.12237 R14 2.86866 0.00007 0.00000 0.00064 0.00059 2.86925 R15 2.12141 -0.00002 0.00000 -0.00023 -0.00023 2.12118 R16 2.12248 0.00000 0.00000 -0.00001 -0.00001 2.12248 A1 2.09265 -0.00020 0.00000 -0.00205 -0.00210 2.09054 A2 2.04758 0.00018 0.00000 0.00278 0.00280 2.05039 A3 2.14294 0.00002 0.00000 -0.00073 -0.00071 2.14224 A4 1.94690 -0.00007 0.00000 0.00361 0.00352 1.95042 A5 1.92880 0.00001 0.00000 -0.00007 -0.00004 1.92876 A6 1.89824 0.00000 0.00000 -0.00239 -0.00237 1.89587 A7 1.90631 0.00005 0.00000 -0.00030 -0.00026 1.90605 A8 1.91102 0.00002 0.00000 -0.00059 -0.00058 1.91045 A9 1.87094 -0.00001 0.00000 -0.00044 -0.00045 1.87049 A10 1.97756 0.00003 0.00000 -0.00523 -0.00543 1.97213 A11 1.92477 -0.00012 0.00000 0.00014 0.00021 1.92498 A12 1.88356 0.00009 0.00000 0.00410 0.00416 1.88772 A13 1.90229 0.00012 0.00000 0.00223 0.00231 1.90460 A14 1.90576 -0.00012 0.00000 -0.00122 -0.00119 1.90457 A15 1.86652 0.00000 0.00000 0.00024 0.00022 1.86674 A16 2.10024 -0.00002 0.00000 -0.00260 -0.00268 2.09756 A17 2.14110 -0.00008 0.00000 -0.00179 -0.00176 2.13934 A18 2.04162 0.00011 0.00000 0.00442 0.00446 2.04608 A19 1.89596 -0.00004 0.00000 -0.00197 -0.00190 1.89406 A20 1.88832 0.00005 0.00000 0.00162 0.00170 1.89002 A21 2.00664 0.00005 0.00000 0.00162 0.00138 2.00802 A22 1.86245 0.00002 0.00000 -0.00005 -0.00008 1.86237 A23 1.90722 -0.00001 0.00000 0.00060 0.00068 1.90790 A24 1.89793 -0.00007 0.00000 -0.00191 -0.00186 1.89607 A25 2.01920 0.00022 0.00000 -0.00167 -0.00197 2.01723 A26 1.88724 0.00006 0.00000 0.00267 0.00277 1.89001 A27 1.89358 -0.00015 0.00000 -0.00201 -0.00193 1.89166 A28 1.90864 -0.00020 0.00000 -0.00174 -0.00166 1.90698 A29 1.88970 0.00003 0.00000 0.00235 0.00244 1.89214 A30 1.85910 0.00004 0.00000 0.00054 0.00050 1.85960 D1 -0.69778 0.00006 0.00000 -0.00147 -0.00143 -0.69921 D2 -2.82212 0.00004 0.00000 -0.00351 -0.00348 -2.82560 D3 1.41175 0.00005 0.00000 -0.00151 -0.00150 1.41025 D4 2.44929 0.00003 0.00000 -0.00021 -0.00019 2.44910 D5 0.32495 0.00001 0.00000 -0.00225 -0.00224 0.32271 D6 -1.72437 0.00001 0.00000 -0.00025 -0.00026 -1.72463 D7 -0.01878 -0.00002 0.00000 0.00307 0.00306 -0.01571 D8 -3.13688 -0.00002 0.00000 0.00157 0.00154 -3.13534 D9 3.11703 0.00002 0.00000 0.00175 0.00177 3.11880 D10 -0.00107 0.00002 0.00000 0.00025 0.00024 -0.00083 D11 2.89724 0.00000 0.00000 -0.02313 -0.02317 2.87407 D12 -1.37042 0.00004 0.00000 -0.02337 -0.02337 -1.39380 D13 0.75447 0.00001 0.00000 -0.02354 -0.02357 0.73090 D14 -1.24864 0.00000 0.00000 -0.02103 -0.02106 -1.26970 D15 0.76688 0.00004 0.00000 -0.02127 -0.02126 0.74562 D16 2.89177 0.00002 0.00000 -0.02144 -0.02145 2.87032 D17 0.79519 0.00003 0.00000 -0.02207 -0.02208 0.77312 D18 2.81071 0.00006 0.00000 -0.02230 -0.02228 2.78843 D19 -1.34758 0.00004 0.00000 -0.02247 -0.02247 -1.37005 D20 0.65402 -0.00005 0.00000 0.01785 0.01778 0.67180 D21 -2.50976 -0.00006 0.00000 0.01919 0.01915 -2.49061 D22 2.79168 0.00003 0.00000 0.01713 0.01708 2.80876 D23 -0.37209 0.00003 0.00000 0.01847 0.01844 -0.35365 D24 -1.45837 0.00002 0.00000 0.01985 0.01985 -1.43852 D25 1.66104 0.00001 0.00000 0.02119 0.02121 1.68225 D26 -0.53146 -0.00005 0.00000 -0.04227 -0.04227 -0.57373 D27 -2.67812 0.00002 0.00000 -0.04092 -0.04089 -2.71901 D28 1.59531 0.00002 0.00000 -0.04191 -0.04193 1.55339 D29 -2.68156 -0.00001 0.00000 -0.04049 -0.04048 -2.72204 D30 1.45497 0.00006 0.00000 -0.03913 -0.03910 1.41587 D31 -0.55478 0.00006 0.00000 -0.04012 -0.04013 -0.59492 D32 1.56836 -0.00001 0.00000 -0.04135 -0.04137 1.52699 D33 -0.57830 0.00007 0.00000 -0.03999 -0.03999 -0.61828 D34 -2.58805 0.00007 0.00000 -0.04098 -0.04102 -2.62907 D35 -0.15335 -0.00007 0.00000 0.04463 0.04462 -0.10873 D36 1.98198 0.00000 0.00000 0.04559 0.04556 2.02754 D37 -2.28221 -0.00004 0.00000 0.04659 0.04661 -2.23560 D38 -2.29009 -0.00004 0.00000 0.04560 0.04561 -2.24448 D39 -0.15475 0.00003 0.00000 0.04656 0.04655 -0.10820 D40 1.86425 -0.00002 0.00000 0.04756 0.04759 1.91184 D41 1.96632 -0.00003 0.00000 0.04639 0.04636 2.01269 D42 -2.18153 0.00004 0.00000 0.04735 0.04731 -2.13422 D43 -0.16253 0.00000 0.00000 0.04835 0.04835 -0.11418 Item Value Threshold Converged? Maximum Force 0.001489 0.000450 NO RMS Force 0.000183 0.000300 YES Maximum Displacement 0.075443 0.001800 NO RMS Displacement 0.019946 0.001200 NO Predicted change in Energy= 5.289667D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.344567 2.499202 0.389520 2 6 0 0.051772 2.211900 -0.021370 3 6 0 -0.892637 4.870014 -0.010242 4 6 0 -1.792902 3.760681 0.384758 5 1 0 -1.968264 1.648379 0.694426 6 1 0 -2.815675 4.026053 0.685413 7 6 0 0.472490 3.054459 -1.212054 8 1 0 1.590171 3.011414 -1.302067 9 1 0 0.055295 2.583274 -2.142275 10 6 0 0.028212 4.505485 -1.161955 11 1 0 0.932822 5.168243 -1.113034 12 1 0 -0.495469 4.749595 -2.125112 13 1 0 -1.491733 5.776118 -0.291198 14 1 0 0.170718 1.126300 -0.277042 15 1 0 -0.270426 5.152281 0.884252 16 1 0 0.733040 2.424908 0.847829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483622 0.000000 3 C 2.446385 2.820922 0.000000 4 C 1.338790 2.442639 1.482269 0.000000 5 H 1.098119 2.215957 3.468784 2.142071 0.000000 6 H 2.140791 3.465970 2.212303 1.098581 2.524187 7 C 2.484964 1.518103 2.569857 2.860168 3.401325 8 H 3.425860 2.155476 3.359694 3.853825 4.301896 9 H 2.894247 2.153176 3.267005 3.344849 3.607727 10 C 2.883880 2.561643 1.518975 2.502700 3.949066 11 H 3.816798 3.272299 2.153460 3.413822 4.906389 12 H 3.479742 3.341421 2.155207 2.993448 4.442573 13 H 3.350107 3.893439 1.121997 2.147000 4.270453 14 H 2.150640 1.121625 3.900936 3.351678 2.406566 15 H 2.904715 3.093510 1.125584 2.122258 3.898207 16 H 2.128854 1.124725 3.059029 2.894669 2.814885 6 7 8 9 10 6 H 0.000000 7 C 3.918726 0.000000 8 H 4.938730 1.122125 0.000000 9 H 4.280176 1.123111 1.801415 0.000000 10 C 3.424955 1.518344 2.166009 2.157929 0.000000 11 H 4.311640 2.165592 2.262687 2.917440 1.122480 12 H 3.715632 2.155018 2.836999 2.235303 1.123166 13 H 2.401941 3.480456 4.261875 4.001754 2.164014 14 H 4.272403 2.164050 2.572776 2.369639 3.496036 15 H 2.790380 3.057332 3.581219 3.983184 2.166678 16 H 3.896592 2.169641 2.387618 3.070039 2.977384 11 12 13 14 15 11 H 0.000000 12 H 1.799884 0.000000 13 H 2.631234 2.325840 0.000000 14 H 4.197259 4.121581 4.938092 0.000000 15 H 2.331783 3.044515 1.806224 4.213281 0.000000 16 H 3.377985 3.968851 4.180623 1.807740 2.906344 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.773978 1.235290 -0.145365 2 6 0 -1.408887 -0.025586 0.310942 3 6 0 1.402558 0.203745 0.282896 4 6 0 0.560703 1.337933 -0.166571 5 1 0 -1.437644 2.055884 -0.448745 6 1 0 1.078641 2.251120 -0.490160 7 6 0 -0.663783 -1.246685 -0.197364 8 1 0 -1.001492 -2.140708 0.390718 9 1 0 -0.968709 -1.427309 -1.263091 10 6 0 0.850090 -1.147792 -0.135928 11 1 0 1.243423 -1.924148 0.572958 12 1 0 1.263530 -1.400942 -1.149084 13 1 0 2.446514 0.312991 -0.113461 14 1 0 -2.475642 -0.074956 -0.032042 15 1 0 1.472055 0.241840 1.405687 16 1 0 -1.420900 -0.035212 1.435563 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6836725 4.6554606 2.6081544 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1910429284 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=883512. SCF Done: E(RAM1) = -0.110095773156E-01 A.U. after 11 cycles Convg = 0.2793D-08 -V/T = 0.9995 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 -0.000305778 0.001286278 -0.000125318 2 6 -0.000185363 -0.000103389 0.000076534 3 6 0.000215389 0.000409903 -0.000022322 4 6 0.000112428 -0.001696592 0.000335325 5 1 0.000053205 -0.000029968 -0.000019980 6 1 0.000051513 0.000057851 -0.000016876 7 6 -0.000025336 0.000059756 -0.000028849 8 1 -0.000007891 0.000018450 -0.000041080 9 1 -0.000027915 -0.000054071 0.000044493 10 6 0.000113879 -0.000002731 -0.000205343 11 1 -0.000028495 0.000039949 0.000086790 12 1 0.000061393 -0.000023923 -0.000035093 13 1 0.000031516 0.000015541 -0.000094493 14 1 -0.000002738 0.000004977 -0.000003027 15 1 -0.000067272 -0.000005269 0.000060722 16 1 0.000011463 0.000023240 -0.000011483 ------------------------------------------------------------------- Cartesian Forces: Max 0.001696592 RMS 0.000327432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001226659 RMS 0.000150498 Search for a saddle point. Step number 54 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 51 52 53 54 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00030 0.00207 0.00840 0.01802 0.02399 Eigenvalues --- 0.03193 0.03734 0.03778 0.03993 0.04213 Eigenvalues --- 0.04244 0.05087 0.06216 0.07056 0.07163 Eigenvalues --- 0.07395 0.07874 0.07912 0.08660 0.09320 Eigenvalues --- 0.10032 0.10455 0.11488 0.17560 0.19535 Eigenvalues --- 0.24389 0.30612 0.31082 0.32321 0.32418 Eigenvalues --- 0.32513 0.32942 0.33945 0.34148 0.35912 Eigenvalues --- 0.37867 0.39154 0.40082 0.42541 0.44220 Eigenvalues --- 0.48334 0.68510 Eigenvectors required to have negative eigenvalues: D43 D37 D40 D41 D42 1 0.23631 0.23236 0.23158 0.23145 0.22864 D35 D38 D36 D39 D34 1 0.22750 0.22671 0.22469 0.22391 -0.20209 RFO step: Lambda0=1.237893777D-05 Lambda=-6.17614139D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01952683 RMS(Int)= 0.00022185 Iteration 2 RMS(Cart)= 0.00026913 RMS(Int)= 0.00005996 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00005996 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80364 -0.00010 0.00000 -0.00026 -0.00022 2.80341 R2 2.52995 -0.00123 0.00000 -0.00309 -0.00303 2.52692 R3 2.07514 -0.00001 0.00000 0.00035 0.00035 2.07550 R4 2.86880 0.00003 0.00000 0.00047 0.00046 2.86926 R5 2.11956 0.00000 0.00000 0.00011 0.00011 2.11967 R6 2.12542 0.00000 0.00000 0.00031 0.00031 2.12573 R7 2.80108 0.00053 0.00000 0.00273 0.00276 2.80384 R8 2.87045 0.00012 0.00000 0.00005 0.00001 2.87046 R9 2.12027 0.00002 0.00000 -0.00022 -0.00022 2.12005 R10 2.12705 0.00001 0.00000 -0.00050 -0.00050 2.12655 R11 2.07602 -0.00004 0.00000 -0.00042 -0.00042 2.07559 R12 2.12051 -0.00001 0.00000 0.00015 0.00015 2.12066 R13 2.12237 0.00000 0.00000 0.00007 0.00007 2.12244 R14 2.86925 -0.00007 0.00000 -0.00011 -0.00017 2.86909 R15 2.12118 0.00000 0.00000 -0.00008 -0.00008 2.12110 R16 2.12248 0.00000 0.00000 -0.00008 -0.00008 2.12240 A1 2.09054 0.00016 0.00000 0.00164 0.00159 2.09213 A2 2.05039 -0.00015 0.00000 -0.00266 -0.00263 2.04775 A3 2.14224 -0.00002 0.00000 0.00099 0.00102 2.14325 A4 1.95042 0.00005 0.00000 0.00425 0.00413 1.95455 A5 1.92876 0.00000 0.00000 -0.00050 -0.00045 1.92831 A6 1.89587 -0.00002 0.00000 -0.00154 -0.00152 1.89435 A7 1.90605 -0.00003 0.00000 -0.00083 -0.00079 1.90526 A8 1.91045 -0.00002 0.00000 -0.00126 -0.00123 1.90921 A9 1.87049 0.00002 0.00000 -0.00033 -0.00034 1.87015 A10 1.97213 -0.00002 0.00000 -0.00469 -0.00486 1.96727 A11 1.92498 0.00010 0.00000 0.00176 0.00180 1.92678 A12 1.88772 -0.00009 0.00000 0.00027 0.00033 1.88805 A13 1.90460 -0.00008 0.00000 -0.00125 -0.00118 1.90342 A14 1.90457 0.00009 0.00000 0.00264 0.00266 1.90723 A15 1.86674 0.00001 0.00000 0.00166 0.00164 1.86838 A16 2.09756 0.00004 0.00000 -0.00255 -0.00260 2.09496 A17 2.13934 0.00005 0.00000 0.00322 0.00324 2.14259 A18 2.04608 -0.00009 0.00000 -0.00061 -0.00058 2.04550 A19 1.89406 0.00004 0.00000 -0.00093 -0.00086 1.89320 A20 1.89002 -0.00004 0.00000 -0.00072 -0.00064 1.88938 A21 2.00802 -0.00004 0.00000 0.00251 0.00225 2.01027 A22 1.86237 0.00000 0.00000 -0.00089 -0.00093 1.86144 A23 1.90790 0.00000 0.00000 -0.00007 0.00002 1.90792 A24 1.89607 0.00004 0.00000 -0.00014 -0.00008 1.89600 A25 2.01723 -0.00017 0.00000 -0.00169 -0.00199 2.01524 A26 1.89001 -0.00002 0.00000 -0.00074 -0.00064 1.88937 A27 1.89166 0.00011 0.00000 0.00017 0.00025 1.89191 A28 1.90698 0.00013 0.00000 0.00146 0.00155 1.90853 A29 1.89214 -0.00002 0.00000 0.00047 0.00056 1.89269 A30 1.85960 -0.00002 0.00000 0.00049 0.00045 1.86004 D1 -0.69921 -0.00003 0.00000 0.00138 0.00142 -0.69779 D2 -2.82560 -0.00003 0.00000 -0.00013 -0.00011 -2.82570 D3 1.41025 -0.00003 0.00000 0.00147 0.00147 1.41172 D4 2.44910 -0.00002 0.00000 0.00469 0.00471 2.45381 D5 0.32271 -0.00001 0.00000 0.00318 0.00318 0.32589 D6 -1.72463 -0.00002 0.00000 0.00478 0.00476 -1.71987 D7 -0.01571 0.00001 0.00000 0.00749 0.00749 -0.00822 D8 -3.13534 0.00000 0.00000 0.00414 0.00411 -3.13123 D9 3.11880 -0.00001 0.00000 0.00398 0.00400 3.12280 D10 -0.00083 -0.00002 0.00000 0.00063 0.00062 -0.00021 D11 2.87407 -0.00001 0.00000 -0.02893 -0.02897 2.84510 D12 -1.39380 -0.00002 0.00000 -0.03085 -0.03085 -1.42465 D13 0.73090 -0.00002 0.00000 -0.02987 -0.02991 0.70099 D14 -1.26970 0.00000 0.00000 -0.02730 -0.02733 -1.29703 D15 0.74562 -0.00001 0.00000 -0.02922 -0.02921 0.71641 D16 2.87032 -0.00001 0.00000 -0.02825 -0.02827 2.84205 D17 0.77312 -0.00001 0.00000 -0.02889 -0.02890 0.74422 D18 2.78843 -0.00002 0.00000 -0.03081 -0.03078 2.75765 D19 -1.37005 -0.00002 0.00000 -0.02983 -0.02983 -1.39989 D20 0.67180 0.00001 0.00000 0.00938 0.00933 0.68113 D21 -2.49061 0.00002 0.00000 0.01260 0.01257 -2.47804 D22 2.80876 -0.00004 0.00000 0.00573 0.00569 2.81444 D23 -0.35365 -0.00003 0.00000 0.00895 0.00893 -0.34472 D24 -1.43852 -0.00003 0.00000 0.00885 0.00885 -1.42968 D25 1.68225 -0.00002 0.00000 0.01208 0.01209 1.69434 D26 -0.57373 0.00009 0.00000 -0.03716 -0.03714 -0.61087 D27 -2.71901 0.00005 0.00000 -0.03730 -0.03727 -2.75628 D28 1.55339 0.00003 0.00000 -0.03758 -0.03759 1.51580 D29 -2.72204 0.00005 0.00000 -0.03526 -0.03525 -2.75728 D30 1.41587 0.00001 0.00000 -0.03540 -0.03538 1.38049 D31 -0.59492 -0.00002 0.00000 -0.03568 -0.03570 -0.63062 D32 1.52699 0.00003 0.00000 -0.03803 -0.03804 1.48895 D33 -0.61828 -0.00001 0.00000 -0.03817 -0.03818 -0.65646 D34 -2.62907 -0.00003 0.00000 -0.03845 -0.03850 -2.66757 D35 -0.10873 0.00002 0.00000 0.04660 0.04659 -0.06214 D36 2.02754 -0.00002 0.00000 0.04556 0.04554 2.07308 D37 -2.23560 0.00001 0.00000 0.04719 0.04721 -2.18839 D38 -2.24448 0.00000 0.00000 0.04610 0.04610 -2.19837 D39 -0.10820 -0.00005 0.00000 0.04506 0.04505 -0.06315 D40 1.91184 -0.00001 0.00000 0.04668 0.04672 1.95856 D41 2.01269 -0.00002 0.00000 0.04727 0.04724 2.05993 D42 -2.13422 -0.00007 0.00000 0.04623 0.04619 -2.08803 D43 -0.11418 -0.00003 0.00000 0.04786 0.04786 -0.06632 Item Value Threshold Converged? Maximum Force 0.001227 0.000450 NO RMS Force 0.000150 0.000300 YES Maximum Displacement 0.074628 0.001800 NO RMS Displacement 0.019529 0.001200 NO Predicted change in Energy= 3.357123D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.349628 2.502229 0.384523 2 6 0 0.046474 2.210319 -0.023485 3 6 0 -0.885396 4.870394 -0.005047 4 6 0 -1.792391 3.763980 0.388223 5 1 0 -1.976016 1.651023 0.683461 6 1 0 -2.813031 4.034837 0.690412 7 6 0 0.482465 3.058176 -1.205190 8 1 0 1.602523 3.030352 -1.268771 9 1 0 0.094786 2.578949 -2.144076 10 6 0 0.017177 4.502954 -1.170230 11 1 0 0.911264 5.181229 -1.149861 12 1 0 -0.530272 4.723161 -2.125853 13 1 0 -1.477552 5.784401 -0.274423 14 1 0 0.159925 1.125853 -0.286611 15 1 0 -0.251824 5.138339 0.885535 16 1 0 0.724341 2.412111 0.851243 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483503 0.000000 3 C 2.444480 2.818638 0.000000 4 C 1.337187 2.442292 1.483729 0.000000 5 H 1.098307 2.214283 3.468118 2.141372 0.000000 6 H 2.141029 3.466307 2.213052 1.098357 2.526502 7 C 2.488539 1.518347 2.568175 2.865675 3.404587 8 H 3.424542 2.155106 3.342529 3.848283 4.303452 9 H 2.913079 2.152935 3.284345 3.373170 3.625498 10 C 2.878942 2.563602 1.518980 2.499879 3.942397 11 H 3.826618 3.292855 2.152953 3.418194 4.915263 12 H 3.450488 3.326704 2.155367 2.972129 4.406864 13 H 3.350109 3.893545 1.121883 2.149494 4.272098 14 H 2.150252 1.121683 3.897892 3.350620 2.403973 15 H 2.899182 3.080357 1.125320 2.123564 3.895515 16 H 2.127745 1.124888 3.060661 2.894111 2.810575 6 7 8 9 10 6 H 0.000000 7 C 3.925235 0.000000 8 H 4.934016 1.122207 0.000000 9 H 4.313854 1.123148 1.800888 0.000000 10 C 3.419240 1.518254 2.166008 2.157822 0.000000 11 H 4.309431 2.166630 2.262356 2.902923 1.122437 12 H 3.690004 2.155326 2.854647 2.233534 1.123125 13 H 2.403203 3.484293 4.249751 4.030233 2.163052 14 H 4.272614 2.163721 2.583184 2.359217 3.493703 15 H 2.795634 3.039307 3.538820 3.981100 2.168466 16 H 3.895140 2.169060 2.376528 3.065308 2.993001 11 12 13 14 15 11 H 0.000000 12 H 1.800116 0.000000 13 H 2.614699 2.334816 0.000000 14 H 4.213761 4.098756 4.937970 0.000000 15 H 2.344664 3.052600 1.807016 4.200417 0.000000 16 H 3.421604 3.972167 4.181842 1.807688 2.895927 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.734335 1.256988 -0.151174 2 6 0 -1.409546 0.017987 0.306808 3 6 0 1.405429 0.160722 0.290523 4 6 0 0.601212 1.322084 -0.163269 5 1 0 -1.373654 2.094759 -0.460509 6 1 0 1.149730 2.218099 -0.483696 7 6 0 -0.699923 -1.231087 -0.184749 8 1 0 -1.049640 -2.103361 0.428589 9 1 0 -1.026683 -1.428690 -1.240988 10 6 0 0.816637 -1.168459 -0.149821 11 1 0 1.206299 -1.969194 0.533445 12 1 0 1.205797 -1.405895 -1.176265 13 1 0 2.457166 0.240118 -0.091793 14 1 0 -2.474668 -0.001348 -0.044352 15 1 0 1.459794 0.188932 1.414174 16 1 0 -1.430983 0.017169 1.431491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6796186 4.6601749 2.6091184 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1974812236 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=883512. SCF Done: E(RAM1) = -0.109999270954E-01 A.U. after 11 cycles Convg = 0.2606D-08 -V/T = 0.9995 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 0.000243962 -0.000880792 0.000055992 2 6 0.000042071 -0.000011172 -0.000033405 3 6 -0.000292117 -0.000217102 -0.000004648 4 6 0.000031306 0.001123249 -0.000141347 5 1 -0.000037605 0.000039673 0.000011784 6 1 -0.000050494 -0.000043298 0.000015239 7 6 0.000098005 -0.000077070 -0.000052354 8 1 -0.000002835 0.000003636 0.000007414 9 1 -0.000029138 0.000053369 -0.000011103 10 6 0.000002168 0.000069414 0.000111752 11 1 0.000042026 -0.000073802 -0.000003082 12 1 -0.000019743 0.000022428 0.000019371 13 1 -0.000051528 -0.000041828 0.000061012 14 1 0.000000597 0.000000012 0.000023721 15 1 0.000041674 0.000037647 -0.000063171 16 1 -0.000018350 -0.000004366 0.000002825 ------------------------------------------------------------------- Cartesian Forces: Max 0.001123249 RMS 0.000220254 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000825637 RMS 0.000102117 Search for a saddle point. Step number 55 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 52 53 54 55 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00022 0.00206 0.00840 0.01802 0.02399 Eigenvalues --- 0.03193 0.03735 0.03778 0.03993 0.04211 Eigenvalues --- 0.04244 0.05087 0.06218 0.07058 0.07163 Eigenvalues --- 0.07395 0.07875 0.07913 0.08662 0.09320 Eigenvalues --- 0.10035 0.10454 0.11489 0.17562 0.19555 Eigenvalues --- 0.24384 0.30613 0.31081 0.32321 0.32418 Eigenvalues --- 0.32513 0.32943 0.33946 0.34148 0.35908 Eigenvalues --- 0.37868 0.39161 0.40079 0.42544 0.44216 Eigenvalues --- 0.48351 0.68573 Eigenvectors required to have negative eigenvalues: D43 D40 D42 D37 D41 1 0.24233 0.23691 0.23583 0.23581 0.23467 D39 D36 D38 D35 D28 1 0.23041 0.22931 0.22925 0.22816 -0.18951 RFO step: Lambda0=5.211899088D-06 Lambda=-3.27470215D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01496529 RMS(Int)= 0.00013098 Iteration 2 RMS(Cart)= 0.00015784 RMS(Int)= 0.00003366 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003366 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80341 0.00002 0.00000 -0.00047 -0.00046 2.80296 R2 2.52692 0.00083 0.00000 0.00209 0.00212 2.52904 R3 2.07550 -0.00001 0.00000 -0.00008 -0.00008 2.07542 R4 2.86926 0.00005 0.00000 0.00017 0.00016 2.86942 R5 2.11967 -0.00001 0.00000 0.00015 0.00015 2.11983 R6 2.12573 -0.00001 0.00000 0.00028 0.00028 2.12601 R7 2.80384 -0.00036 0.00000 -0.00167 -0.00166 2.80219 R8 2.87046 0.00000 0.00000 -0.00049 -0.00051 2.86995 R9 2.12005 -0.00002 0.00000 -0.00009 -0.00009 2.11996 R10 2.12655 -0.00002 0.00000 -0.00012 -0.00012 2.12643 R11 2.07559 0.00004 0.00000 0.00013 0.00013 2.07573 R12 2.12066 0.00000 0.00000 0.00013 0.00013 2.12079 R13 2.12244 0.00000 0.00000 -0.00004 -0.00004 2.12240 R14 2.86909 0.00010 0.00000 0.00045 0.00042 2.86950 R15 2.12110 -0.00001 0.00000 -0.00019 -0.00019 2.12091 R16 2.12240 0.00000 0.00000 0.00006 0.00006 2.12245 A1 2.09213 -0.00009 0.00000 0.00031 0.00028 2.09241 A2 2.04775 0.00010 0.00000 0.00088 0.00089 2.04865 A3 2.14325 -0.00001 0.00000 -0.00121 -0.00119 2.14206 A4 1.95455 -0.00004 0.00000 0.00391 0.00383 1.95838 A5 1.92831 0.00000 0.00000 -0.00061 -0.00058 1.92773 A6 1.89435 0.00000 0.00000 -0.00161 -0.00158 1.89277 A7 1.90526 0.00004 0.00000 -0.00031 -0.00028 1.90499 A8 1.90921 0.00000 0.00000 -0.00077 -0.00076 1.90845 A9 1.87015 -0.00001 0.00000 -0.00083 -0.00085 1.86930 A10 1.96727 0.00000 0.00000 -0.00341 -0.00350 1.96377 A11 1.92678 -0.00006 0.00000 -0.00006 -0.00004 1.92674 A12 1.88805 0.00006 0.00000 0.00272 0.00275 1.89079 A13 1.90342 0.00009 0.00000 0.00141 0.00145 1.90487 A14 1.90723 -0.00008 0.00000 -0.00057 -0.00056 1.90668 A15 1.86838 -0.00001 0.00000 0.00007 0.00006 1.86844 A16 2.09496 0.00001 0.00000 -0.00061 -0.00065 2.09431 A17 2.14259 -0.00006 0.00000 -0.00140 -0.00138 2.14121 A18 2.04550 0.00005 0.00000 0.00204 0.00206 2.04756 A19 1.89320 -0.00001 0.00000 -0.00140 -0.00135 1.89185 A20 1.88938 0.00003 0.00000 0.00108 0.00112 1.89050 A21 2.01027 0.00002 0.00000 0.00185 0.00169 2.01196 A22 1.86144 0.00001 0.00000 -0.00025 -0.00028 1.86117 A23 1.90792 0.00000 0.00000 -0.00002 0.00003 1.90795 A24 1.89600 -0.00005 0.00000 -0.00138 -0.00134 1.89466 A25 2.01524 0.00012 0.00000 -0.00082 -0.00098 2.01426 A26 1.88937 0.00002 0.00000 0.00170 0.00175 1.89112 A27 1.89191 -0.00007 0.00000 -0.00132 -0.00127 1.89064 A28 1.90853 -0.00009 0.00000 -0.00079 -0.00074 1.90779 A29 1.89269 -0.00001 0.00000 0.00082 0.00086 1.89355 A30 1.86004 0.00003 0.00000 0.00050 0.00048 1.86053 D1 -0.69779 0.00004 0.00000 0.00433 0.00436 -0.69343 D2 -2.82570 0.00001 0.00000 0.00245 0.00247 -2.82323 D3 1.41172 0.00002 0.00000 0.00476 0.00476 1.41648 D4 2.45381 0.00003 0.00000 0.00629 0.00631 2.46012 D5 0.32589 0.00000 0.00000 0.00441 0.00442 0.33031 D6 -1.71987 0.00001 0.00000 0.00672 0.00671 -1.71316 D7 -0.00822 0.00000 0.00000 0.00431 0.00431 -0.00392 D8 -3.13123 -0.00001 0.00000 0.00209 0.00208 -3.12915 D9 3.12280 0.00002 0.00000 0.00225 0.00227 3.12506 D10 -0.00021 0.00000 0.00000 0.00003 0.00004 -0.00017 D11 2.84510 -0.00001 0.00000 -0.02472 -0.02474 2.82036 D12 -1.42465 0.00002 0.00000 -0.02519 -0.02518 -1.44983 D13 0.70099 -0.00001 0.00000 -0.02490 -0.02491 0.67608 D14 -1.29703 0.00000 0.00000 -0.02308 -0.02309 -1.32012 D15 0.71641 0.00002 0.00000 -0.02355 -0.02354 0.69287 D16 2.84205 -0.00001 0.00000 -0.02326 -0.02327 2.81879 D17 0.74422 0.00001 0.00000 -0.02470 -0.02470 0.71952 D18 2.75765 0.00003 0.00000 -0.02517 -0.02515 2.73251 D19 -1.39989 0.00001 0.00000 -0.02488 -0.02488 -1.42476 D20 0.68113 -0.00005 0.00000 0.00550 0.00547 0.68660 D21 -2.47804 -0.00004 0.00000 0.00756 0.00755 -2.47049 D22 2.81444 0.00002 0.00000 0.00488 0.00486 2.81930 D23 -0.34472 0.00003 0.00000 0.00694 0.00694 -0.33779 D24 -1.42968 0.00001 0.00000 0.00652 0.00651 -1.42317 D25 1.69434 0.00002 0.00000 0.00858 0.00859 1.70293 D26 -0.61087 0.00000 0.00000 -0.02608 -0.02607 -0.63694 D27 -2.75628 0.00002 0.00000 -0.02580 -0.02578 -2.78205 D28 1.51580 0.00001 0.00000 -0.02659 -0.02660 1.48920 D29 -2.75728 0.00001 0.00000 -0.02469 -0.02468 -2.78196 D30 1.38049 0.00003 0.00000 -0.02440 -0.02439 1.35611 D31 -0.63062 0.00002 0.00000 -0.02520 -0.02521 -0.65582 D32 1.48895 0.00001 0.00000 -0.02525 -0.02525 1.46369 D33 -0.65646 0.00003 0.00000 -0.02496 -0.02496 -0.68142 D34 -2.66757 0.00003 0.00000 -0.02576 -0.02578 -2.69335 D35 -0.06214 -0.00003 0.00000 0.03509 0.03509 -0.02705 D36 2.07308 0.00001 0.00000 0.03612 0.03611 2.10919 D37 -2.18839 -0.00001 0.00000 0.03674 0.03676 -2.15163 D38 -2.19837 -0.00002 0.00000 0.03563 0.03564 -2.16274 D39 -0.06315 0.00002 0.00000 0.03666 0.03666 -0.02649 D40 1.95856 0.00000 0.00000 0.03728 0.03731 1.99587 D41 2.05993 -0.00001 0.00000 0.03670 0.03669 2.09662 D42 -2.08803 0.00003 0.00000 0.03774 0.03772 -2.05032 D43 -0.06632 0.00001 0.00000 0.03836 0.03836 -0.02795 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000102 0.000300 YES Maximum Displacement 0.060321 0.001800 NO RMS Displacement 0.014963 0.001200 NO Predicted change in Energy= 1.024104D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.352662 2.503698 0.381644 2 6 0 0.042483 2.208039 -0.026059 3 6 0 -0.880993 4.871079 -0.002025 4 6 0 -1.791081 3.768129 0.390525 5 1 0 -1.982931 1.654556 0.678123 6 1 0 -2.810813 4.040198 0.694937 7 6 0 0.490446 3.061077 -1.199639 8 1 0 1.611837 3.045314 -1.241272 9 1 0 0.126707 2.578197 -2.146177 10 6 0 0.008867 4.500965 -1.175759 11 1 0 0.895628 5.188930 -1.177672 12 1 0 -0.556324 4.703361 -2.125006 13 1 0 -1.469745 5.789888 -0.262161 14 1 0 0.150658 1.124669 -0.296172 15 1 0 -0.237523 5.131244 0.883676 16 1 0 0.718289 2.398964 0.852886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483262 0.000000 3 C 2.444211 2.818718 0.000000 4 C 1.338311 2.443232 1.482853 0.000000 5 H 1.098262 2.214614 3.467404 2.141661 0.000000 6 H 2.141305 3.466690 2.213668 1.098427 2.525263 7 C 2.491621 1.518432 2.567340 2.869479 3.409089 8 H 3.422786 2.154216 3.329168 3.842535 4.305885 9 H 2.929840 2.153836 3.296992 3.395394 3.644222 10 C 2.875472 2.565238 1.518712 2.496018 3.937788 11 H 3.833633 3.307534 2.153962 3.419988 4.921572 12 H 3.428697 3.315234 2.154202 2.954180 4.380405 13 H 3.350707 3.895154 1.121833 2.148666 4.271822 14 H 2.149680 1.121763 3.896975 3.351087 2.404627 15 H 2.898201 3.074272 1.125259 2.124811 3.895646 16 H 2.126470 1.125038 3.065931 2.895743 2.807361 6 7 8 9 10 6 H 0.000000 7 C 3.930192 0.000000 8 H 4.929354 1.122275 0.000000 9 H 4.340322 1.123126 1.800740 0.000000 10 C 3.415026 1.518475 2.166270 2.156996 0.000000 11 H 4.308590 2.166198 2.260994 2.888801 1.122339 12 H 3.670774 2.156183 2.868977 2.232330 1.123154 13 H 2.403314 3.488213 4.241167 4.051313 2.163858 14 H 4.272343 2.163651 2.591744 2.352836 3.491869 15 H 2.801397 3.025844 3.505231 3.978784 2.167772 16 H 3.895274 2.168679 2.366790 3.062103 3.006175 11 12 13 14 15 11 H 0.000000 12 H 1.800385 0.000000 13 H 2.606587 2.342023 0.000000 14 H 4.224954 4.080624 4.938738 0.000000 15 H 2.352980 3.055632 1.806966 4.194683 0.000000 16 H 3.455217 3.975264 4.186788 1.807309 2.894802 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.695949 1.277786 -0.154672 2 6 0 -1.409850 0.060588 0.302320 3 6 0 1.408264 0.118493 0.295322 4 6 0 0.642102 1.303649 -0.159931 5 1 0 -1.307682 2.134537 -0.467626 6 1 0 1.217078 2.183891 -0.477922 7 6 0 -0.735563 -1.213438 -0.174997 8 1 0 -1.099207 -2.065375 0.458617 9 1 0 -1.079044 -1.423081 -1.223559 10 6 0 0.782629 -1.188410 -0.159729 11 1 0 1.160686 -2.011032 0.503604 12 1 0 1.153096 -1.415510 -1.195419 13 1 0 2.465250 0.169616 -0.077072 14 1 0 -2.472469 0.071322 -0.056955 15 1 0 1.453226 0.136524 1.419537 16 1 0 -1.440734 0.067101 1.426915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6787465 4.6605287 2.6088409 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1944487470 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=883512. SCF Done: E(RAM1) = -0.109964853779E-01 A.U. after 10 cycles Convg = 0.9230D-08 -V/T = 0.9995 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 -0.000238320 0.000645644 0.000008309 2 6 -0.000004472 -0.000121158 0.000020323 3 6 0.000134979 0.000198548 -0.000010254 4 6 0.000012624 -0.000814209 0.000143526 5 1 0.000027586 -0.000009545 -0.000009851 6 1 0.000046479 0.000022176 -0.000017562 7 6 0.000043619 0.000073727 -0.000035197 8 1 -0.000003090 0.000016857 -0.000014164 9 1 -0.000018949 -0.000013122 0.000018894 10 6 0.000007576 -0.000022668 -0.000118221 11 1 -0.000006963 0.000005011 0.000037238 12 1 0.000021522 -0.000004062 -0.000012371 13 1 0.000020336 0.000009607 -0.000043490 14 1 -0.000000984 0.000003854 -0.000002551 15 1 -0.000034878 -0.000004411 0.000033750 16 1 -0.000007066 0.000013750 0.000001623 ------------------------------------------------------------------- Cartesian Forces: Max 0.000814209 RMS 0.000162392 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000590215 RMS 0.000072644 Search for a saddle point. Step number 56 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 53 54 55 56 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00020 0.00204 0.00840 0.01802 0.02399 Eigenvalues --- 0.03192 0.03735 0.03778 0.03992 0.04210 Eigenvalues --- 0.04244 0.05086 0.06220 0.07060 0.07163 Eigenvalues --- 0.07395 0.07876 0.07913 0.08663 0.09321 Eigenvalues --- 0.10035 0.10454 0.11490 0.17563 0.19561 Eigenvalues --- 0.24371 0.30613 0.31079 0.32321 0.32418 Eigenvalues --- 0.32514 0.32943 0.33947 0.34148 0.35904 Eigenvalues --- 0.37867 0.39164 0.40077 0.42544 0.44212 Eigenvalues --- 0.48363 0.68616 Eigenvectors required to have negative eigenvalues: D43 D37 D40 D41 D42 1 0.24193 0.23700 0.23668 0.23588 0.23485 D35 D38 D36 D39 D34 1 0.23096 0.23064 0.22993 0.22961 -0.18294 RFO step: Lambda0=9.094337470D-07 Lambda=-1.43353803D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00665598 RMS(Int)= 0.00002576 Iteration 2 RMS(Cart)= 0.00003132 RMS(Int)= 0.00000707 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000707 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80296 0.00006 0.00000 0.00026 0.00026 2.80322 R2 2.52904 -0.00059 0.00000 -0.00134 -0.00133 2.52771 R3 2.07542 -0.00001 0.00000 0.00013 0.00013 2.07554 R4 2.86942 0.00007 0.00000 0.00029 0.00029 2.86971 R5 2.11983 0.00000 0.00000 0.00000 0.00000 2.11983 R6 2.12601 0.00000 0.00000 0.00008 0.00008 2.12609 R7 2.80219 0.00026 0.00000 0.00114 0.00115 2.80333 R8 2.86995 0.00005 0.00000 0.00000 0.00000 2.86995 R9 2.11996 0.00001 0.00000 -0.00007 -0.00007 2.11989 R10 2.12643 0.00001 0.00000 -0.00020 -0.00020 2.12623 R11 2.07573 -0.00004 0.00000 -0.00019 -0.00019 2.07553 R12 2.12079 0.00000 0.00000 0.00004 0.00004 2.12083 R13 2.12240 0.00000 0.00000 0.00002 0.00002 2.12242 R14 2.86950 -0.00005 0.00000 -0.00016 -0.00017 2.86933 R15 2.12091 0.00000 0.00000 -0.00002 -0.00002 2.12090 R16 2.12245 0.00000 0.00000 -0.00003 -0.00003 2.12243 A1 2.09241 0.00007 0.00000 0.00101 0.00101 2.09342 A2 2.04865 -0.00006 0.00000 -0.00131 -0.00130 2.04734 A3 2.14206 0.00000 0.00000 0.00028 0.00028 2.14235 A4 1.95838 0.00001 0.00000 0.00162 0.00160 1.95998 A5 1.92773 0.00001 0.00000 -0.00023 -0.00022 1.92750 A6 1.89277 -0.00002 0.00000 -0.00084 -0.00083 1.89194 A7 1.90499 -0.00001 0.00000 -0.00025 -0.00025 1.90474 A8 1.90845 0.00000 0.00000 -0.00032 -0.00032 1.90813 A9 1.86930 0.00001 0.00000 -0.00006 -0.00006 1.86924 A10 1.96377 0.00000 0.00000 -0.00152 -0.00154 1.96223 A11 1.92674 0.00004 0.00000 0.00052 0.00052 1.92727 A12 1.89079 -0.00005 0.00000 -0.00006 -0.00006 1.89074 A13 1.90487 -0.00005 0.00000 -0.00052 -0.00052 1.90435 A14 1.90668 0.00005 0.00000 0.00116 0.00116 1.90784 A15 1.86844 0.00000 0.00000 0.00055 0.00055 1.86899 A16 2.09431 0.00002 0.00000 -0.00045 -0.00045 2.09386 A17 2.14121 0.00003 0.00000 0.00108 0.00109 2.14229 A18 2.04756 -0.00004 0.00000 -0.00062 -0.00061 2.04694 A19 1.89185 0.00002 0.00000 -0.00026 -0.00025 1.89160 A20 1.89050 -0.00001 0.00000 -0.00024 -0.00023 1.89027 A21 2.01196 -0.00002 0.00000 0.00093 0.00090 2.01286 A22 1.86117 0.00000 0.00000 -0.00017 -0.00018 1.86099 A23 1.90795 0.00000 0.00000 -0.00010 -0.00008 1.90786 A24 1.89466 0.00001 0.00000 -0.00025 -0.00024 1.89443 A25 2.01426 -0.00006 0.00000 -0.00043 -0.00046 2.01380 A26 1.89112 -0.00001 0.00000 -0.00018 -0.00017 1.89095 A27 1.89064 0.00004 0.00000 0.00000 0.00001 1.89065 A28 1.90779 0.00004 0.00000 0.00021 0.00022 1.90801 A29 1.89355 0.00000 0.00000 0.00023 0.00024 1.89379 A30 1.86053 -0.00001 0.00000 0.00022 0.00021 1.86074 D1 -0.69343 -0.00001 0.00000 0.00242 0.00243 -0.69100 D2 -2.82323 -0.00001 0.00000 0.00178 0.00179 -2.82144 D3 1.41648 -0.00001 0.00000 0.00248 0.00248 1.41896 D4 2.46012 0.00000 0.00000 0.00359 0.00359 2.46371 D5 0.33031 0.00000 0.00000 0.00295 0.00296 0.33327 D6 -1.71316 -0.00001 0.00000 0.00365 0.00365 -1.70951 D7 -0.00392 0.00000 0.00000 0.00258 0.00258 -0.00133 D8 -3.12915 0.00000 0.00000 0.00128 0.00127 -3.12788 D9 3.12506 0.00000 0.00000 0.00133 0.00134 3.12640 D10 -0.00017 -0.00001 0.00000 0.00003 0.00003 -0.00015 D11 2.82036 -0.00002 0.00000 -0.01189 -0.01189 2.80847 D12 -1.44983 -0.00001 0.00000 -0.01235 -0.01235 -1.46218 D13 0.67608 -0.00002 0.00000 -0.01221 -0.01222 0.66387 D14 -1.32012 -0.00001 0.00000 -0.01127 -0.01127 -1.33139 D15 0.69287 0.00000 0.00000 -0.01173 -0.01173 0.68115 D16 2.81879 -0.00001 0.00000 -0.01159 -0.01159 2.80719 D17 0.71952 0.00000 0.00000 -0.01166 -0.01166 0.70785 D18 2.73251 0.00001 0.00000 -0.01213 -0.01212 2.72039 D19 -1.42476 -0.00001 0.00000 -0.01199 -0.01199 -1.43675 D20 0.68660 0.00001 0.00000 0.00128 0.00128 0.68788 D21 -2.47049 0.00002 0.00000 0.00253 0.00253 -2.46796 D22 2.81930 -0.00002 0.00000 -0.00009 -0.00009 2.81921 D23 -0.33779 -0.00001 0.00000 0.00116 0.00116 -0.33662 D24 -1.42317 -0.00002 0.00000 0.00083 0.00083 -1.42233 D25 1.70293 -0.00001 0.00000 0.00209 0.00209 1.70502 D26 -0.63694 0.00003 0.00000 -0.01101 -0.01100 -0.64795 D27 -2.78205 0.00002 0.00000 -0.01084 -0.01084 -2.79289 D28 1.48920 0.00001 0.00000 -0.01100 -0.01100 1.47820 D29 -2.78196 0.00001 0.00000 -0.01025 -0.01025 -2.79222 D30 1.35611 0.00000 0.00000 -0.01009 -0.01009 1.34602 D31 -0.65582 -0.00001 0.00000 -0.01025 -0.01025 -0.66607 D32 1.46369 0.00000 0.00000 -0.01128 -0.01128 1.45241 D33 -0.68142 0.00000 0.00000 -0.01111 -0.01111 -0.69253 D34 -2.69335 -0.00001 0.00000 -0.01127 -0.01128 -2.70463 D35 -0.02705 0.00002 0.00000 0.01610 0.01610 -0.01095 D36 2.10919 -0.00001 0.00000 0.01572 0.01572 2.12492 D37 -2.15163 0.00001 0.00000 0.01622 0.01622 -2.13541 D38 -2.16274 0.00000 0.00000 0.01585 0.01585 -2.14688 D39 -0.02649 -0.00002 0.00000 0.01547 0.01547 -0.01102 D40 1.99587 -0.00001 0.00000 0.01597 0.01597 2.01185 D41 2.09662 -0.00001 0.00000 0.01625 0.01624 2.11286 D42 -2.05032 -0.00003 0.00000 0.01587 0.01586 -2.03446 D43 -0.02795 -0.00001 0.00000 0.01636 0.01636 -0.01159 Item Value Threshold Converged? Maximum Force 0.000590 0.000450 NO RMS Force 0.000073 0.000300 YES Maximum Displacement 0.027482 0.001800 NO RMS Displacement 0.006656 0.001200 NO Predicted change in Energy=-2.597203D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354128 2.504937 0.380569 2 6 0 0.040537 2.206812 -0.027478 3 6 0 -0.878991 4.871586 -0.000879 4 6 0 -1.790553 3.769288 0.392376 5 1 0 -1.985065 1.655844 0.676011 6 1 0 -2.809235 4.043298 0.698189 7 6 0 0.494129 3.062576 -1.197103 8 1 0 1.615925 3.052418 -1.228970 9 1 0 0.141249 2.577671 -2.146725 10 6 0 0.005296 4.499998 -1.178353 11 1 0 0.888303 5.192676 -1.189385 12 1 0 -0.567056 4.694269 -2.124988 13 1 0 -1.466157 5.792044 -0.258603 14 1 0 0.145546 1.124119 -0.301533 15 1 0 -0.232526 5.128694 0.883400 16 1 0 0.715570 2.392079 0.853324 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483399 0.000000 3 C 2.443826 2.819089 0.000000 4 C 1.337606 2.443461 1.483461 0.000000 5 H 1.098329 2.213940 3.467359 2.141245 0.000000 6 H 2.141208 3.467056 2.213729 1.098324 2.525804 7 C 2.493203 1.518585 2.566891 2.871525 3.410844 8 H 3.422217 2.154177 3.322978 3.840150 4.306565 9 H 2.937458 2.153807 3.302664 3.405707 3.652235 10 C 2.873767 2.566019 1.518712 2.495235 3.935659 11 H 3.836299 3.314229 2.153828 3.421150 4.923934 12 H 3.419133 3.310009 2.154201 2.947822 4.369024 13 H 3.350547 3.895823 1.121797 2.149546 4.272110 14 H 2.149638 1.121765 3.896611 3.350658 2.403712 15 H 2.897401 3.072728 1.125154 2.125214 3.895522 16 H 2.126002 1.125080 3.069242 2.896520 2.804801 6 7 8 9 10 6 H 0.000000 7 C 3.932704 0.000000 8 H 4.927253 1.122294 0.000000 9 H 4.352810 1.123138 1.800646 0.000000 10 C 3.413439 1.518384 2.166143 2.156749 0.000000 11 H 4.307643 2.166277 2.260907 2.883199 1.122331 12 H 3.663530 2.156271 2.874705 2.232074 1.123141 13 H 2.403626 3.489054 4.236318 4.059674 2.163446 14 H 4.272210 2.163601 2.596245 2.348950 3.490707 15 H 2.802109 3.020821 3.491389 3.978578 2.168558 16 H 3.895489 2.168607 2.362761 3.060161 3.012561 11 12 13 14 15 11 H 0.000000 12 H 1.800509 0.000000 13 H 2.601746 2.344544 0.000000 14 H 4.230026 4.071702 4.938517 0.000000 15 H 2.357284 3.057946 1.807222 4.193283 0.000000 16 H 3.470712 3.976877 4.189997 1.807303 2.896351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.679604 1.285878 -0.156211 2 6 0 -1.409786 0.077932 0.300051 3 6 0 1.409205 0.101141 0.297175 4 6 0 0.657958 1.296479 -0.158290 5 1 0 -1.281084 2.149511 -0.470355 6 1 0 1.244638 2.169512 -0.474418 7 6 0 -0.749739 -1.206300 -0.170251 8 1 0 -1.117964 -2.049409 0.472494 9 1 0 -1.101265 -1.421475 -1.215033 10 6 0 0.768600 -1.196295 -0.164097 11 1 0 1.142761 -2.027348 0.490869 12 1 0 1.130779 -1.418897 -1.203674 13 1 0 2.467709 0.139780 -0.072291 14 1 0 -2.470646 0.100728 -0.063834 15 1 0 1.450741 0.116467 1.421457 16 1 0 -1.445470 0.088119 1.424520 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6777571 4.6609000 2.6084017 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1917981413 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=883512. SCF Done: E(RAM1) = -0.109961785538E-01 A.U. after 10 cycles Convg = 0.3707D-08 -V/T = 0.9995 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 0.000138308 -0.000292797 -0.000000328 2 6 -0.000048140 0.000020270 0.000002661 3 6 -0.000079806 -0.000108012 0.000011092 4 6 0.000015748 0.000375682 -0.000066724 5 1 -0.000014572 0.000006857 0.000005675 6 1 -0.000020289 -0.000013124 0.000012858 7 6 0.000028408 -0.000023286 0.000004045 8 1 -0.000000577 0.000002895 0.000000884 9 1 -0.000006348 0.000008905 -0.000002399 10 6 -0.000014489 0.000029135 0.000024632 11 1 0.000009864 -0.000016568 0.000003193 12 1 -0.000001873 0.000006278 0.000002283 13 1 -0.000014723 -0.000010458 0.000019144 14 1 -0.000004866 0.000000194 0.000006198 15 1 0.000014525 0.000013554 -0.000020130 16 1 -0.000001169 0.000000474 -0.000003083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000375682 RMS 0.000076075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000262252 RMS 0.000033302 Search for a saddle point. Step number 57 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00024 0.00202 0.00840 0.01801 0.02399 Eigenvalues --- 0.03192 0.03736 0.03778 0.03992 0.04210 Eigenvalues --- 0.04244 0.05085 0.06220 0.07061 0.07163 Eigenvalues --- 0.07395 0.07877 0.07915 0.08665 0.09322 Eigenvalues --- 0.10037 0.10455 0.11490 0.17562 0.19561 Eigenvalues --- 0.24364 0.30613 0.31079 0.32321 0.32418 Eigenvalues --- 0.32514 0.32943 0.33947 0.34148 0.35904 Eigenvalues --- 0.37866 0.39165 0.40076 0.42543 0.44210 Eigenvalues --- 0.48374 0.68646 Eigenvectors required to have negative eigenvalues: D43 D40 D42 D37 D41 1 0.24419 0.23827 0.23796 0.23762 0.23745 D39 D38 D36 D35 D28 1 0.23204 0.23154 0.23139 0.23089 -0.17278 RFO step: Lambda0=7.122780860D-08 Lambda=-3.31903077D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00174520 RMS(Int)= 0.00000176 Iteration 2 RMS(Cart)= 0.00000212 RMS(Int)= 0.00000046 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80322 -0.00006 0.00000 -0.00034 -0.00034 2.80288 R2 2.52771 0.00026 0.00000 0.00056 0.00056 2.52827 R3 2.07554 0.00000 0.00000 0.00001 0.00001 2.07555 R4 2.86971 0.00000 0.00000 0.00001 0.00001 2.86971 R5 2.11983 0.00000 0.00000 0.00004 0.00004 2.11987 R6 2.12609 0.00000 0.00000 0.00005 0.00005 2.12615 R7 2.80333 -0.00013 0.00000 -0.00056 -0.00056 2.80278 R8 2.86995 -0.00001 0.00000 -0.00009 -0.00009 2.86986 R9 2.11989 -0.00001 0.00000 0.00002 0.00002 2.11991 R10 2.12623 0.00000 0.00000 0.00002 0.00002 2.12625 R11 2.07553 0.00002 0.00000 0.00010 0.00010 2.07563 R12 2.12083 0.00000 0.00000 0.00002 0.00002 2.12084 R13 2.12242 0.00000 0.00000 -0.00001 -0.00001 2.12242 R14 2.86933 0.00003 0.00000 0.00011 0.00011 2.86944 R15 2.12090 0.00000 0.00000 -0.00002 -0.00002 2.12088 R16 2.12243 0.00000 0.00000 0.00001 0.00001 2.12243 A1 2.09342 -0.00003 0.00000 0.00011 0.00011 2.09352 A2 2.04734 0.00003 0.00000 0.00029 0.00029 2.04763 A3 2.14235 0.00000 0.00000 -0.00040 -0.00040 2.14194 A4 1.95998 0.00000 0.00000 0.00063 0.00063 1.96062 A5 1.92750 -0.00001 0.00000 -0.00015 -0.00015 1.92735 A6 1.89194 0.00000 0.00000 -0.00013 -0.00013 1.89181 A7 1.90474 0.00001 0.00000 -0.00003 -0.00002 1.90472 A8 1.90813 -0.00001 0.00000 -0.00018 -0.00018 1.90795 A9 1.86924 0.00000 0.00000 -0.00019 -0.00019 1.86905 A10 1.96223 0.00001 0.00000 -0.00021 -0.00021 1.96202 A11 1.92727 -0.00002 0.00000 -0.00016 -0.00016 1.92711 A12 1.89074 0.00002 0.00000 0.00052 0.00052 1.89125 A13 1.90435 0.00002 0.00000 0.00030 0.00030 1.90465 A14 1.90784 -0.00003 0.00000 -0.00030 -0.00030 1.90754 A15 1.86899 0.00000 0.00000 -0.00016 -0.00016 1.86883 A16 2.09386 0.00000 0.00000 0.00014 0.00014 2.09400 A17 2.14229 -0.00002 0.00000 -0.00053 -0.00053 2.14176 A18 2.04694 0.00002 0.00000 0.00039 0.00039 2.04733 A19 1.89160 0.00000 0.00000 -0.00017 -0.00017 1.89143 A20 1.89027 0.00000 0.00000 0.00016 0.00016 1.89043 A21 2.01286 0.00001 0.00000 0.00030 0.00029 2.01315 A22 1.86099 0.00000 0.00000 0.00000 0.00000 1.86099 A23 1.90786 0.00000 0.00000 -0.00008 -0.00008 1.90778 A24 1.89443 -0.00001 0.00000 -0.00022 -0.00022 1.89420 A25 2.01380 0.00002 0.00000 -0.00003 -0.00003 2.01377 A26 1.89095 0.00000 0.00000 0.00024 0.00024 1.89119 A27 1.89065 -0.00001 0.00000 -0.00014 -0.00014 1.89051 A28 1.90801 -0.00002 0.00000 -0.00021 -0.00021 1.90779 A29 1.89379 0.00000 0.00000 0.00006 0.00006 1.89384 A30 1.86074 0.00001 0.00000 0.00010 0.00010 1.86083 D1 -0.69100 0.00001 0.00000 0.00125 0.00125 -0.68975 D2 -2.82144 0.00000 0.00000 0.00095 0.00095 -2.82049 D3 1.41896 0.00000 0.00000 0.00134 0.00134 1.42030 D4 2.46371 0.00001 0.00000 0.00147 0.00147 2.46518 D5 0.33327 0.00000 0.00000 0.00117 0.00117 0.33444 D6 -1.70951 0.00000 0.00000 0.00156 0.00156 -1.70795 D7 -0.00133 0.00000 0.00000 0.00045 0.00045 -0.00089 D8 -3.12788 0.00000 0.00000 0.00033 0.00033 -3.12755 D9 3.12640 0.00000 0.00000 0.00022 0.00022 3.12661 D10 -0.00015 0.00000 0.00000 0.00010 0.00010 -0.00004 D11 2.80847 0.00000 0.00000 -0.00351 -0.00351 2.80496 D12 -1.46218 0.00000 0.00000 -0.00351 -0.00351 -1.46569 D13 0.66387 0.00000 0.00000 -0.00347 -0.00348 0.66039 D14 -1.33139 0.00000 0.00000 -0.00329 -0.00329 -1.33468 D15 0.68115 0.00000 0.00000 -0.00330 -0.00330 0.67785 D16 2.80719 0.00000 0.00000 -0.00326 -0.00326 2.80393 D17 0.70785 0.00000 0.00000 -0.00363 -0.00363 0.70422 D18 2.72039 0.00001 0.00000 -0.00364 -0.00364 2.71675 D19 -1.43675 0.00000 0.00000 -0.00360 -0.00360 -1.44035 D20 0.68788 -0.00001 0.00000 -0.00010 -0.00010 0.68777 D21 -2.46796 -0.00001 0.00000 0.00000 0.00000 -2.46796 D22 2.81921 0.00001 0.00000 0.00003 0.00003 2.81924 D23 -0.33662 0.00001 0.00000 0.00013 0.00013 -0.33649 D24 -1.42233 0.00001 0.00000 0.00005 0.00005 -1.42228 D25 1.70502 0.00000 0.00000 0.00015 0.00015 1.70517 D26 -0.64795 0.00000 0.00000 -0.00220 -0.00220 -0.65014 D27 -2.79289 0.00000 0.00000 -0.00208 -0.00208 -2.79497 D28 1.47820 0.00000 0.00000 -0.00224 -0.00224 1.47595 D29 -2.79222 0.00000 0.00000 -0.00207 -0.00207 -2.79429 D30 1.34602 0.00001 0.00000 -0.00196 -0.00196 1.34407 D31 -0.66607 0.00001 0.00000 -0.00212 -0.00212 -0.66819 D32 1.45241 0.00001 0.00000 -0.00188 -0.00188 1.45053 D33 -0.69253 0.00001 0.00000 -0.00177 -0.00177 -0.69430 D34 -2.70463 0.00001 0.00000 -0.00193 -0.00193 -2.70656 D35 -0.01095 0.00000 0.00000 0.00391 0.00391 -0.00704 D36 2.12492 0.00000 0.00000 0.00403 0.00403 2.12895 D37 -2.13541 0.00000 0.00000 0.00406 0.00406 -2.13134 D38 -2.14688 0.00000 0.00000 0.00399 0.00399 -2.14290 D39 -0.01102 0.00000 0.00000 0.00411 0.00411 -0.00691 D40 2.01185 0.00000 0.00000 0.00414 0.00414 2.01599 D41 2.11286 0.00000 0.00000 0.00415 0.00415 2.11701 D42 -2.03446 0.00000 0.00000 0.00427 0.00427 -2.03018 D43 -0.01159 0.00000 0.00000 0.00430 0.00430 -0.00729 Item Value Threshold Converged? Maximum Force 0.000262 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.007568 0.001800 NO RMS Displacement 0.001745 0.001200 NO Predicted change in Energy=-1.303438D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354276 2.505059 0.380465 2 6 0 0.039937 2.206311 -0.028016 3 6 0 -0.878781 4.871761 -0.000813 4 6 0 -1.790222 3.769886 0.392801 5 1 0 -1.985780 1.656453 0.676112 6 1 0 -2.808761 4.043743 0.699404 7 6 0 0.495116 3.062937 -1.196396 8 1 0 1.617009 3.054236 -1.225441 9 1 0 0.145254 2.577856 -2.147041 10 6 0 0.004463 4.499818 -1.178895 11 1 0 0.886712 5.193406 -1.192071 12 1 0 -0.569476 4.692149 -2.124968 13 1 0 -1.465998 5.792389 -0.257852 14 1 0 0.143870 1.123808 -0.303322 15 1 0 -0.231280 5.128854 0.882723 16 1 0 0.715058 2.389643 0.853159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483218 0.000000 3 C 2.443920 2.819469 0.000000 4 C 1.337904 2.443631 1.483167 0.000000 5 H 1.098334 2.213972 3.467258 2.141286 0.000000 6 H 2.141214 3.467042 2.213762 1.098375 2.525271 7 C 2.493585 1.518588 2.566877 2.871949 3.411646 8 H 3.421850 2.154056 3.321457 3.839281 4.306946 9 H 2.939758 2.153928 3.304080 3.408489 3.655200 10 C 2.873471 2.566312 1.518664 2.494779 3.935333 11 H 3.836939 3.315839 2.153954 3.421140 4.924566 12 H 3.417085 3.308774 2.154058 2.946176 4.366626 13 H 3.350591 3.896231 1.121806 2.149183 4.271817 14 H 2.149387 1.121788 3.896727 3.350676 2.403833 15 H 2.897876 3.073152 1.125162 2.125351 3.895963 16 H 2.125771 1.125108 3.070912 2.897141 2.804182 6 7 8 9 10 6 H 0.000000 7 C 3.933401 0.000000 8 H 4.926621 1.122303 0.000000 9 H 4.356292 1.123135 1.800652 0.000000 10 C 3.413246 1.518445 2.166143 2.156634 0.000000 11 H 4.307659 2.166164 2.260640 2.881463 1.122319 12 H 3.662227 2.156371 2.876217 2.231941 1.123144 13 H 2.403563 3.489519 4.235403 4.061821 2.163635 14 H 4.271946 2.163603 2.597498 2.348097 3.490488 15 H 2.802585 3.019669 3.487773 3.978548 2.168301 16 H 3.895766 2.168497 2.361308 3.059625 3.014470 11 12 13 14 15 11 H 0.000000 12 H 1.800566 0.000000 13 H 2.601305 2.345294 0.000000 14 H 4.231232 4.069437 4.938562 0.000000 15 H 2.357720 3.057989 1.807130 4.193786 0.000000 16 H 3.474697 3.977538 4.191662 1.807220 2.898225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675964 1.287760 -0.156403 2 6 0 -1.409906 0.082066 0.299193 3 6 0 1.409522 0.097127 0.297342 4 6 0 0.661922 1.294539 -0.157720 5 1 0 -1.274426 2.153455 -0.470652 6 1 0 1.250811 2.166372 -0.473226 7 6 0 -0.753092 -1.204600 -0.168987 8 1 0 -1.122255 -2.045335 0.476340 9 1 0 -1.106376 -1.421665 -1.212782 10 6 0 0.765333 -1.198085 -0.165029 11 1 0 1.138311 -2.031160 0.488021 12 1 0 1.125553 -1.419712 -1.205498 13 1 0 2.468302 0.133263 -0.071612 14 1 0 -2.470191 0.107724 -0.066249 15 1 0 1.450772 0.111159 1.421661 16 1 0 -1.447396 0.093057 1.423623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6780733 4.6604218 2.6080614 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1899839277 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=883512. SCF Done: E(RAM1) = -0.109961988367E-01 A.U. after 9 cycles Convg = 0.3802D-08 -V/T = 0.9995 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 -0.000077246 0.000130149 0.000014316 2 6 0.000033814 -0.000024793 -0.000005526 3 6 0.000041516 0.000035679 -0.000001312 4 6 -0.000011498 -0.000157286 0.000020904 5 1 0.000006726 -0.000001981 -0.000001181 6 1 0.000013444 0.000004051 -0.000003666 7 6 0.000005561 0.000021110 -0.000001200 8 1 -0.000000179 0.000000683 -0.000004872 9 1 -0.000003641 -0.000001853 0.000002874 10 6 -0.000008305 -0.000013629 -0.000021888 11 1 -0.000000562 0.000000131 0.000006052 12 1 0.000004887 0.000004430 -0.000002128 13 1 0.000003379 0.000001215 -0.000010589 14 1 0.000001796 0.000000501 -0.000002924 15 1 -0.000006730 -0.000001554 0.000008037 16 1 -0.000002961 0.000003146 0.000003103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157286 RMS 0.000033878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115038 RMS 0.000014942 Search for a saddle point. Step number 58 out of a maximum of 99 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 54 55 56 57 58 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.00051 0.00198 0.00839 0.01802 0.02399 Eigenvalues --- 0.03192 0.03736 0.03779 0.03992 0.04213 Eigenvalues --- 0.04245 0.05084 0.06221 0.07064 0.07165 Eigenvalues --- 0.07395 0.07878 0.07921 0.08671 0.09328 Eigenvalues --- 0.10042 0.10459 0.11490 0.17563 0.19561 Eigenvalues --- 0.24364 0.30616 0.31080 0.32321 0.32418 Eigenvalues --- 0.32514 0.32944 0.33948 0.34147 0.35916 Eigenvalues --- 0.37868 0.39168 0.40077 0.42544 0.44210 Eigenvalues --- 0.48396 0.68697 Eigenvectors required to have negative eigenvalues: D43 D41 D37 D40 D42 1 0.24045 0.23801 0.23644 0.23424 0.23417 D35 D38 D36 D39 D12 1 0.23399 0.23179 0.23015 0.22795 -0.17150 RFO step: Lambda0=8.436016679D-09 Lambda=-5.94836151D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00039095 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80288 0.00004 0.00000 0.00018 0.00018 2.80306 R2 2.52827 -0.00012 0.00000 -0.00025 -0.00025 2.52802 R3 2.07555 0.00000 0.00000 0.00000 0.00000 2.07555 R4 2.86971 0.00001 0.00000 0.00004 0.00004 2.86975 R5 2.11987 0.00000 0.00000 -0.00001 -0.00001 2.11986 R6 2.12615 0.00000 0.00000 -0.00001 -0.00001 2.12614 R7 2.80278 0.00006 0.00000 0.00023 0.00023 2.80301 R8 2.86986 0.00000 0.00000 0.00000 0.00000 2.86986 R9 2.11991 0.00000 0.00000 -0.00001 -0.00001 2.11990 R10 2.12625 0.00000 0.00000 -0.00003 -0.00003 2.12622 R11 2.07563 -0.00001 0.00000 -0.00005 -0.00005 2.07558 R12 2.12084 0.00000 0.00000 0.00000 0.00000 2.12084 R13 2.12242 0.00000 0.00000 0.00001 0.00001 2.12242 R14 2.86944 -0.00002 0.00000 -0.00006 -0.00006 2.86939 R15 2.12088 0.00000 0.00000 0.00001 0.00001 2.12089 R16 2.12243 0.00000 0.00000 -0.00001 -0.00001 2.12243 A1 2.09352 0.00001 0.00000 0.00009 0.00009 2.09361 A2 2.04763 -0.00001 0.00000 -0.00021 -0.00021 2.04742 A3 2.14194 0.00000 0.00000 0.00012 0.00012 2.14207 A4 1.96062 0.00000 0.00000 0.00007 0.00007 1.96068 A5 1.92735 0.00000 0.00000 0.00000 0.00000 1.92734 A6 1.89181 0.00000 0.00000 -0.00012 -0.00012 1.89169 A7 1.90472 0.00000 0.00000 -0.00003 -0.00003 1.90468 A8 1.90795 0.00000 0.00000 0.00003 0.00003 1.90798 A9 1.86905 0.00000 0.00000 0.00005 0.00005 1.86911 A10 1.96202 0.00000 0.00000 -0.00011 -0.00011 1.96191 A11 1.92711 0.00001 0.00000 0.00005 0.00005 1.92716 A12 1.89125 -0.00001 0.00000 -0.00010 -0.00010 1.89115 A13 1.90465 -0.00001 0.00000 -0.00013 -0.00013 1.90453 A14 1.90754 0.00001 0.00000 0.00020 0.00020 1.90774 A15 1.86883 0.00000 0.00000 0.00010 0.00010 1.86893 A16 2.09400 0.00000 0.00000 -0.00006 -0.00006 2.09394 A17 2.14176 0.00001 0.00000 0.00021 0.00021 2.14197 A18 2.04733 -0.00001 0.00000 -0.00015 -0.00015 2.04718 A19 1.89143 0.00000 0.00000 0.00001 0.00001 1.89144 A20 1.89043 0.00000 0.00000 -0.00005 -0.00005 1.89038 A21 2.01315 0.00000 0.00000 0.00006 0.00006 2.01322 A22 1.86099 0.00000 0.00000 -0.00002 -0.00002 1.86097 A23 1.90778 0.00000 0.00000 0.00001 0.00001 1.90780 A24 1.89420 0.00000 0.00000 -0.00002 -0.00002 1.89419 A25 2.01377 -0.00001 0.00000 -0.00003 -0.00003 2.01374 A26 1.89119 0.00000 0.00000 -0.00006 -0.00006 1.89113 A27 1.89051 0.00000 0.00000 0.00003 0.00003 1.89054 A28 1.90779 0.00000 0.00000 0.00000 0.00000 1.90780 A29 1.89384 0.00000 0.00000 0.00008 0.00008 1.89392 A30 1.86083 0.00000 0.00000 -0.00001 -0.00001 1.86082 D1 -0.68975 0.00000 0.00000 0.00018 0.00018 -0.68957 D2 -2.82049 0.00000 0.00000 0.00018 0.00018 -2.82032 D3 1.42030 0.00000 0.00000 0.00018 0.00018 1.42048 D4 2.46518 0.00000 0.00000 0.00025 0.00025 2.46544 D5 0.33444 0.00000 0.00000 0.00025 0.00025 0.33469 D6 -1.70795 0.00000 0.00000 0.00026 0.00026 -1.70769 D7 -0.00089 0.00000 0.00000 0.00009 0.00009 -0.00080 D8 -3.12755 0.00000 0.00000 0.00005 0.00005 -3.12749 D9 3.12661 0.00000 0.00000 0.00001 0.00001 3.12662 D10 -0.00004 0.00000 0.00000 -0.00003 -0.00003 -0.00007 D11 2.80496 0.00000 0.00000 -0.00069 -0.00069 2.80427 D12 -1.46569 0.00000 0.00000 -0.00073 -0.00073 -1.46643 D13 0.66039 0.00000 0.00000 -0.00075 -0.00076 0.65964 D14 -1.33468 0.00000 0.00000 -0.00067 -0.00067 -1.33535 D15 0.67785 0.00000 0.00000 -0.00072 -0.00072 0.67713 D16 2.80393 0.00000 0.00000 -0.00074 -0.00074 2.80320 D17 0.70422 0.00000 0.00000 -0.00060 -0.00060 0.70362 D18 2.71675 0.00000 0.00000 -0.00065 -0.00065 2.71610 D19 -1.44035 0.00000 0.00000 -0.00067 -0.00067 -1.44102 D20 0.68777 0.00001 0.00000 0.00017 0.00017 0.68794 D21 -2.46796 0.00001 0.00000 0.00021 0.00021 -2.46775 D22 2.81924 0.00000 0.00000 -0.00003 -0.00003 2.81921 D23 -0.33649 0.00000 0.00000 0.00001 0.00001 -0.33648 D24 -1.42228 0.00000 0.00000 0.00006 0.00006 -1.42222 D25 1.70517 0.00000 0.00000 0.00010 0.00010 1.70527 D26 -0.65014 0.00000 0.00000 -0.00074 -0.00074 -0.65088 D27 -2.79497 0.00000 0.00000 -0.00068 -0.00068 -2.79565 D28 1.47595 0.00000 0.00000 -0.00065 -0.00065 1.47531 D29 -2.79429 0.00000 0.00000 -0.00065 -0.00065 -2.79493 D30 1.34407 0.00000 0.00000 -0.00058 -0.00058 1.34349 D31 -0.66819 0.00000 0.00000 -0.00055 -0.00055 -0.66874 D32 1.45053 0.00000 0.00000 -0.00080 -0.00080 1.44973 D33 -0.69430 0.00000 0.00000 -0.00074 -0.00074 -0.69504 D34 -2.70656 0.00000 0.00000 -0.00071 -0.00071 -2.70727 D35 -0.00704 0.00000 0.00000 0.00100 0.00100 -0.00603 D36 2.12895 0.00000 0.00000 0.00090 0.00090 2.12985 D37 -2.13134 0.00000 0.00000 0.00094 0.00094 -2.13041 D38 -2.14290 0.00000 0.00000 0.00094 0.00094 -2.14196 D39 -0.00691 0.00000 0.00000 0.00084 0.00084 -0.00607 D40 2.01599 0.00000 0.00000 0.00087 0.00087 2.01686 D41 2.11701 0.00000 0.00000 0.00096 0.00096 2.11798 D42 -2.03018 -0.00001 0.00000 0.00086 0.00086 -2.02932 D43 -0.00729 0.00000 0.00000 0.00090 0.00090 -0.00639 Item Value Threshold Converged? Maximum Force 0.000115 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.001576 0.001800 YES RMS Displacement 0.000391 0.001200 YES Predicted change in Energy=-2.552304D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4832 -DE/DX = 0.0 ! ! R2 R(1,4) 1.3379 -DE/DX = -0.0001 ! ! R3 R(1,5) 1.0983 -DE/DX = 0.0 ! ! R4 R(2,7) 1.5186 -DE/DX = 0.0 ! ! R5 R(2,14) 1.1218 -DE/DX = 0.0 ! ! R6 R(2,16) 1.1251 -DE/DX = 0.0 ! ! R7 R(3,4) 1.4832 -DE/DX = 0.0001 ! ! R8 R(3,10) 1.5187 -DE/DX = 0.0 ! ! R9 R(3,13) 1.1218 -DE/DX = 0.0 ! ! R10 R(3,15) 1.1252 -DE/DX = 0.0 ! ! R11 R(4,6) 1.0984 -DE/DX = 0.0 ! ! R12 R(7,8) 1.1223 -DE/DX = 0.0 ! ! R13 R(7,9) 1.1231 -DE/DX = 0.0 ! ! R14 R(7,10) 1.5184 -DE/DX = 0.0 ! ! R15 R(10,11) 1.1223 -DE/DX = 0.0 ! ! R16 R(10,12) 1.1231 -DE/DX = 0.0 ! ! A1 A(2,1,4) 119.9501 -DE/DX = 0.0 ! ! A2 A(2,1,5) 117.3208 -DE/DX = 0.0 ! ! A3 A(4,1,5) 122.7244 -DE/DX = 0.0 ! ! A4 A(1,2,7) 112.3351 -DE/DX = 0.0 ! ! A5 A(1,2,14) 110.4288 -DE/DX = 0.0 ! ! A6 A(1,2,16) 108.3928 -DE/DX = 0.0 ! ! A7 A(7,2,14) 109.1321 -DE/DX = 0.0 ! ! A8 A(7,2,16) 109.3175 -DE/DX = 0.0 ! ! A9 A(14,2,16) 107.0888 -DE/DX = 0.0 ! ! A10 A(4,3,10) 112.4155 -DE/DX = 0.0 ! ! A11 A(4,3,13) 110.4152 -DE/DX = 0.0 ! ! A12 A(4,3,15) 108.3608 -DE/DX = 0.0 ! ! A13 A(10,3,13) 109.1285 -DE/DX = 0.0 ! ! A14 A(10,3,15) 109.2942 -DE/DX = 0.0 ! ! A15 A(13,3,15) 107.0762 -DE/DX = 0.0 ! ! A16 A(1,4,3) 119.9773 -DE/DX = 0.0 ! ! A17 A(1,4,6) 122.7138 -DE/DX = 0.0 ! ! A18 A(3,4,6) 117.3036 -DE/DX = 0.0 ! ! A19 A(2,7,8) 108.3709 -DE/DX = 0.0 ! ! A20 A(2,7,9) 108.3139 -DE/DX = 0.0 ! ! A21 A(2,7,10) 115.3453 -DE/DX = 0.0 ! ! A22 A(8,7,9) 106.6269 -DE/DX = 0.0 ! ! A23 A(8,7,10) 109.3079 -DE/DX = 0.0 ! ! A24 A(9,7,10) 108.5299 -DE/DX = 0.0 ! ! A25 A(3,10,7) 115.3806 -DE/DX = 0.0 ! ! A26 A(3,10,11) 108.3571 -DE/DX = 0.0 ! ! A27 A(3,10,12) 108.3183 -DE/DX = 0.0 ! ! A28 A(7,10,11) 109.3085 -DE/DX = 0.0 ! ! A29 A(7,10,12) 108.5093 -DE/DX = 0.0 ! ! A30 A(11,10,12) 106.6178 -DE/DX = 0.0 ! ! D1 D(4,1,2,7) -39.52 -DE/DX = 0.0 ! ! D2 D(4,1,2,14) -161.6024 -DE/DX = 0.0 ! ! D3 D(4,1,2,16) 81.3771 -DE/DX = 0.0 ! ! D4 D(5,1,2,7) 141.2445 -DE/DX = 0.0 ! ! D5 D(5,1,2,14) 19.1621 -DE/DX = 0.0 ! ! D6 D(5,1,2,16) -97.8583 -DE/DX = 0.0 ! ! D7 D(2,1,4,3) -0.0508 -DE/DX = 0.0 ! ! D8 D(2,1,4,6) -179.1952 -DE/DX = 0.0 ! ! D9 D(5,1,4,3) 179.1418 -DE/DX = 0.0 ! ! D10 D(5,1,4,6) -0.0026 -DE/DX = 0.0 ! ! D11 D(1,2,7,8) 160.7125 -DE/DX = 0.0 ! ! D12 D(1,2,7,9) -83.9779 -DE/DX = 0.0 ! ! D13 D(1,2,7,10) 37.8376 -DE/DX = 0.0 ! ! D14 D(14,2,7,8) -76.4716 -DE/DX = 0.0 ! ! D15 D(14,2,7,9) 38.8379 -DE/DX = 0.0 ! ! D16 D(14,2,7,10) 160.6534 -DE/DX = 0.0 ! ! D17 D(16,2,7,8) 40.3487 -DE/DX = 0.0 ! ! D18 D(16,2,7,9) 155.6583 -DE/DX = 0.0 ! ! D19 D(16,2,7,10) -82.5262 -DE/DX = 0.0 ! ! D20 D(10,3,4,1) 39.4065 -DE/DX = 0.0 ! ! D21 D(10,3,4,6) -141.4036 -DE/DX = 0.0 ! ! D22 D(13,3,4,1) 161.5306 -DE/DX = 0.0 ! ! D23 D(13,3,4,6) -19.2796 -DE/DX = 0.0 ! ! D24 D(15,3,4,1) -81.4906 -DE/DX = 0.0 ! ! D25 D(15,3,4,6) 97.6992 -DE/DX = 0.0 ! ! D26 D(4,3,10,7) -37.2503 -DE/DX = 0.0 ! ! D27 D(4,3,10,11) -160.1401 -DE/DX = 0.0 ! ! D28 D(4,3,10,12) 84.566 -DE/DX = 0.0 ! ! D29 D(13,3,10,7) -160.1008 -DE/DX = 0.0 ! ! D30 D(13,3,10,11) 77.0094 -DE/DX = 0.0 ! ! D31 D(13,3,10,12) -38.2846 -DE/DX = 0.0 ! ! D32 D(15,3,10,7) 83.1093 -DE/DX = 0.0 ! ! D33 D(15,3,10,11) -39.7805 -DE/DX = 0.0 ! ! D34 D(15,3,10,12) -155.0744 -DE/DX = 0.0 ! ! D35 D(2,7,10,3) -0.4033 -DE/DX = 0.0 ! ! D36 D(2,7,10,11) 121.9798 -DE/DX = 0.0 ! ! D37 D(2,7,10,12) -122.1169 -DE/DX = 0.0 ! ! D38 D(8,7,10,3) -122.7789 -DE/DX = 0.0 ! ! D39 D(8,7,10,11) -0.3957 -DE/DX = 0.0 ! ! D40 D(8,7,10,12) 115.5076 -DE/DX = 0.0 ! ! D41 D(9,7,10,3) 121.296 -DE/DX = 0.0 ! ! D42 D(9,7,10,11) -116.3209 -DE/DX = 0.0 ! ! D43 D(9,7,10,12) -0.4176 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354276 2.505059 0.380465 2 6 0 0.039937 2.206311 -0.028016 3 6 0 -0.878781 4.871761 -0.000813 4 6 0 -1.790222 3.769886 0.392801 5 1 0 -1.985780 1.656453 0.676112 6 1 0 -2.808761 4.043743 0.699404 7 6 0 0.495116 3.062937 -1.196396 8 1 0 1.617009 3.054236 -1.225441 9 1 0 0.145254 2.577856 -2.147041 10 6 0 0.004463 4.499818 -1.178895 11 1 0 0.886712 5.193406 -1.192071 12 1 0 -0.569476 4.692149 -2.124968 13 1 0 -1.465998 5.792389 -0.257852 14 1 0 0.143870 1.123808 -0.303322 15 1 0 -0.231280 5.128854 0.882723 16 1 0 0.715058 2.389643 0.853159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483218 0.000000 3 C 2.443920 2.819469 0.000000 4 C 1.337904 2.443631 1.483167 0.000000 5 H 1.098334 2.213972 3.467258 2.141286 0.000000 6 H 2.141214 3.467042 2.213762 1.098375 2.525271 7 C 2.493585 1.518588 2.566877 2.871949 3.411646 8 H 3.421850 2.154056 3.321457 3.839281 4.306946 9 H 2.939758 2.153928 3.304080 3.408489 3.655200 10 C 2.873471 2.566312 1.518664 2.494779 3.935333 11 H 3.836939 3.315839 2.153954 3.421140 4.924566 12 H 3.417085 3.308774 2.154058 2.946176 4.366626 13 H 3.350591 3.896231 1.121806 2.149183 4.271817 14 H 2.149387 1.121788 3.896727 3.350676 2.403833 15 H 2.897876 3.073152 1.125162 2.125351 3.895963 16 H 2.125771 1.125108 3.070912 2.897141 2.804182 6 7 8 9 10 6 H 0.000000 7 C 3.933401 0.000000 8 H 4.926621 1.122303 0.000000 9 H 4.356292 1.123135 1.800652 0.000000 10 C 3.413246 1.518445 2.166143 2.156634 0.000000 11 H 4.307659 2.166164 2.260640 2.881463 1.122319 12 H 3.662227 2.156371 2.876217 2.231941 1.123144 13 H 2.403563 3.489519 4.235403 4.061821 2.163635 14 H 4.271946 2.163603 2.597498 2.348097 3.490488 15 H 2.802585 3.019669 3.487773 3.978548 2.168301 16 H 3.895766 2.168497 2.361308 3.059625 3.014470 11 12 13 14 15 11 H 0.000000 12 H 1.800566 0.000000 13 H 2.601305 2.345294 0.000000 14 H 4.231232 4.069437 4.938562 0.000000 15 H 2.357720 3.057989 1.807130 4.193786 0.000000 16 H 3.474697 3.977538 4.191662 1.807220 2.898225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675964 1.287760 -0.156403 2 6 0 -1.409906 0.082066 0.299193 3 6 0 1.409522 0.097127 0.297342 4 6 0 0.661922 1.294539 -0.157720 5 1 0 -1.274426 2.153455 -0.470652 6 1 0 1.250811 2.166372 -0.473226 7 6 0 -0.753092 -1.204600 -0.168987 8 1 0 -1.122255 -2.045335 0.476340 9 1 0 -1.106376 -1.421665 -1.212782 10 6 0 0.765333 -1.198085 -0.165029 11 1 0 1.138311 -2.031160 0.488021 12 1 0 1.125553 -1.419712 -1.205498 13 1 0 2.468302 0.133263 -0.071612 14 1 0 -2.470191 0.107724 -0.066249 15 1 0 1.450772 0.111159 1.421661 16 1 0 -1.447396 0.093057 1.423623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6780733 4.6604218 2.6080614 ********************************************************************** 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 -- -1.42114 -1.15808 -1.15422 -0.88320 -0.83654 Alpha occ. eigenvalues -- -0.64855 -0.62432 -0.60062 -0.53230 -0.50161 Alpha occ. eigenvalues -- -0.50145 -0.47882 -0.47294 -0.42287 -0.42032 Alpha occ. eigenvalues -- -0.39665 -0.35148 Alpha virt. eigenvalues -- 0.04862 0.13673 0.14325 0.14437 0.15821 Alpha virt. eigenvalues -- 0.15985 0.16475 0.16615 0.17325 0.17801 Alpha virt. eigenvalues -- 0.18070 0.18462 0.18971 0.19434 0.19520 Alpha virt. eigenvalues -- 0.21310 0.22244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167182 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129241 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129209 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167126 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.876107 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876145 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.149826 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.924608 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.922301 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.149818 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.924652 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922354 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.917541 0.000000 0.000000 0.000000 14 H 0.000000 0.917535 0.000000 0.000000 15 H 0.000000 0.000000 0.913202 0.000000 16 H 0.000000 0.000000 0.000000 0.913154 Mulliken atomic charges: 1 1 C -0.167182 2 C -0.129241 3 C -0.129209 4 C -0.167126 5 H 0.123893 6 H 0.123855 7 C -0.149826 8 H 0.075392 9 H 0.077699 10 C -0.149818 11 H 0.075348 12 H 0.077646 13 H 0.082459 14 H 0.082465 15 H 0.086798 16 H 0.086846 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043289 2 C 0.040071 3 C 0.040048 4 C -0.043271 7 C 0.003266 10 C 0.003176 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0018 Y= -0.2124 Z= 0.1186 Tot= 0.2433 N-N= 1.451899839277D+02 E-N=-2.459505624066D+02 KE=-2.164116990090D+01 1\1\GINC-CX1-7-36-2\FTS\RAM1\ZDO\C6H10\SCAN-USER-1\01-Nov-2012\0\\# op t=(calcfc,ts,noeigen) freq am1 geom=connectivity\\diels ts\\0,1\C,-1.3 54275971,2.5050593428,0.3804645898\C,0.0399370329,2.2063108936,-0.0280 159029\C,-0.8787810335,4.8717606315,-0.0008126498\C,-1.7902215371,3.76 98858385,0.3928007368\H,-1.9857801162,1.6564531917,0.6761122284\H,-2.8 087614464,4.043743139,0.6994041405\C,0.4951157433,3.0629367923,-1.1963 963216\H,1.6170086473,3.0542362012,-1.2254405419\H,0.1452538986,2.5778 557902,-2.1470412319\C,0.0044632378,4.4998180592,-1.1788949635\H,0.886 7118209,5.1934061147,-1.1920711867\H,-0.5694757073,4.6921493224,-2.124 9681554\H,-1.4659979893,5.7923886147,-0.2578516092\H,0.1438703637,1.12 38075621,-0.3033221711\H,-0.2312795715,5.1288539362,0.8827230198\H,0.7 150579578,2.3896425401,0.8531591587\\Version=EM64L-G09RevC.01\State=1- A\HF=-0.0109962\RMSD=3.802e-09\RMSF=3.388e-05\Dipole=0.08907,0.031097, -0.0162184\PG=C01 [X(C6H10)]\\@ ACTORS ARE SO FORTUNATE. THEY CAN CHOOSE WHETHER THEY WILL APPEAR IN A TRAGEDY OR IN COMEDY, WHETHER THEY WILL SUFFER OF MAKE MERRY, LAUGH OR SHED TEARS. BUT IN REAL LIFE IT IS DIFFERENT. MOST MEN AND WOMEN ARE FORCED TO PERFORM PARTS FOR WHICH THEY HAVE NO QUALIFICATIONS. THE WORLD IS A STAGE, BUT THE PLAY IS BADLY CAST. -- OSCAR WILDE Job cpu time: 0 days 0 hours 4 minutes 8.4 seconds. File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 18:16:39 2012. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RAM1/ZDO Freq ------------------------------------------------------------- 1/5=1,10=4,11=1,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=2,14=-4,16=1,25=1,41=700000,70=2,71=2,116=1,135=40/1,2,3; 4/5=101,35=1/1; 5/5=2,35=1,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,30=1/3; 99//99; Structure from the checkpoint file: chk.chk -------- diels ts -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-1.354275971,2.5050593428,0.3804645898 C,0,0.0399370329,2.2063108936,-0.0280159029 C,0,-0.8787810335,4.8717606315,-0.0008126498 C,0,-1.7902215371,3.7698858385,0.3928007368 H,0,-1.9857801162,1.6564531917,0.6761122284 H,0,-2.8087614464,4.043743139,0.6994041405 C,0,0.4951157433,3.0629367923,-1.1963963216 H,0,1.6170086473,3.0542362012,-1.2254405419 H,0,0.1452538986,2.5778557902,-2.1470412319 C,0,0.0044632378,4.4998180592,-1.1788949635 H,0,0.8867118209,5.1934061147,-1.1920711867 H,0,-0.5694757073,4.6921493224,-2.1249681554 H,0,-1.4659979893,5.7923886147,-0.2578516092 H,0,0.1438703637,1.1238075621,-0.3033221711 H,0,-0.2312795715,5.1288539362,0.8827230198 H,0,0.7150579578,2.3896425401,0.8531591587 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.4832 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.3379 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.0983 calculate D2E/DX2 analytically ! ! R4 R(2,7) 1.5186 calculate D2E/DX2 analytically ! ! R5 R(2,14) 1.1218 calculate D2E/DX2 analytically ! ! R6 R(2,16) 1.1251 calculate D2E/DX2 analytically ! ! R7 R(3,4) 1.4832 calculate D2E/DX2 analytically ! ! R8 R(3,10) 1.5187 calculate D2E/DX2 analytically ! ! R9 R(3,13) 1.1218 calculate D2E/DX2 analytically ! ! R10 R(3,15) 1.1252 calculate D2E/DX2 analytically ! ! R11 R(4,6) 1.0984 calculate D2E/DX2 analytically ! ! R12 R(7,8) 1.1223 calculate D2E/DX2 analytically ! ! R13 R(7,9) 1.1231 calculate D2E/DX2 analytically ! ! R14 R(7,10) 1.5184 calculate D2E/DX2 analytically ! ! R15 R(10,11) 1.1223 calculate D2E/DX2 analytically ! ! R16 R(10,12) 1.1231 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 119.9501 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 117.3208 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 122.7244 calculate D2E/DX2 analytically ! ! A4 A(1,2,7) 112.3351 calculate D2E/DX2 analytically ! ! A5 A(1,2,14) 110.4288 calculate D2E/DX2 analytically ! ! A6 A(1,2,16) 108.3928 calculate D2E/DX2 analytically ! ! A7 A(7,2,14) 109.1321 calculate D2E/DX2 analytically ! ! A8 A(7,2,16) 109.3175 calculate D2E/DX2 analytically ! ! A9 A(14,2,16) 107.0888 calculate D2E/DX2 analytically ! ! A10 A(4,3,10) 112.4155 calculate D2E/DX2 analytically ! ! A11 A(4,3,13) 110.4152 calculate D2E/DX2 analytically ! ! A12 A(4,3,15) 108.3608 calculate D2E/DX2 analytically ! ! A13 A(10,3,13) 109.1285 calculate D2E/DX2 analytically ! ! A14 A(10,3,15) 109.2942 calculate D2E/DX2 analytically ! ! A15 A(13,3,15) 107.0762 calculate D2E/DX2 analytically ! ! A16 A(1,4,3) 119.9773 calculate D2E/DX2 analytically ! ! A17 A(1,4,6) 122.7138 calculate D2E/DX2 analytically ! ! A18 A(3,4,6) 117.3036 calculate D2E/DX2 analytically ! ! A19 A(2,7,8) 108.3709 calculate D2E/DX2 analytically ! ! A20 A(2,7,9) 108.3139 calculate D2E/DX2 analytically ! ! A21 A(2,7,10) 115.3453 calculate D2E/DX2 analytically ! ! A22 A(8,7,9) 106.6269 calculate D2E/DX2 analytically ! ! A23 A(8,7,10) 109.3079 calculate D2E/DX2 analytically ! ! A24 A(9,7,10) 108.5299 calculate D2E/DX2 analytically ! ! A25 A(3,10,7) 115.3806 calculate D2E/DX2 analytically ! ! A26 A(3,10,11) 108.3571 calculate D2E/DX2 analytically ! ! A27 A(3,10,12) 108.3183 calculate D2E/DX2 analytically ! ! A28 A(7,10,11) 109.3085 calculate D2E/DX2 analytically ! ! A29 A(7,10,12) 108.5093 calculate D2E/DX2 analytically ! ! A30 A(11,10,12) 106.6178 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,7) -39.52 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,14) -161.6024 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,16) 81.3771 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,7) 141.2445 calculate D2E/DX2 analytically ! ! D5 D(5,1,2,14) 19.1621 calculate D2E/DX2 analytically ! ! D6 D(5,1,2,16) -97.8583 calculate D2E/DX2 analytically ! ! D7 D(2,1,4,3) -0.0508 calculate D2E/DX2 analytically ! ! D8 D(2,1,4,6) -179.1952 calculate D2E/DX2 analytically ! ! D9 D(5,1,4,3) 179.1418 calculate D2E/DX2 analytically ! ! D10 D(5,1,4,6) -0.0026 calculate D2E/DX2 analytically ! ! D11 D(1,2,7,8) 160.7125 calculate D2E/DX2 analytically ! ! D12 D(1,2,7,9) -83.9779 calculate D2E/DX2 analytically ! ! D13 D(1,2,7,10) 37.8376 calculate D2E/DX2 analytically ! ! D14 D(14,2,7,8) -76.4716 calculate D2E/DX2 analytically ! ! D15 D(14,2,7,9) 38.8379 calculate D2E/DX2 analytically ! ! D16 D(14,2,7,10) 160.6534 calculate D2E/DX2 analytically ! ! D17 D(16,2,7,8) 40.3487 calculate D2E/DX2 analytically ! ! D18 D(16,2,7,9) 155.6583 calculate D2E/DX2 analytically ! ! D19 D(16,2,7,10) -82.5262 calculate D2E/DX2 analytically ! ! D20 D(10,3,4,1) 39.4065 calculate D2E/DX2 analytically ! ! D21 D(10,3,4,6) -141.4036 calculate D2E/DX2 analytically ! ! D22 D(13,3,4,1) 161.5306 calculate D2E/DX2 analytically ! ! D23 D(13,3,4,6) -19.2796 calculate D2E/DX2 analytically ! ! D24 D(15,3,4,1) -81.4906 calculate D2E/DX2 analytically ! ! D25 D(15,3,4,6) 97.6992 calculate D2E/DX2 analytically ! ! D26 D(4,3,10,7) -37.2503 calculate D2E/DX2 analytically ! ! D27 D(4,3,10,11) -160.1401 calculate D2E/DX2 analytically ! ! D28 D(4,3,10,12) 84.566 calculate D2E/DX2 analytically ! ! D29 D(13,3,10,7) -160.1008 calculate D2E/DX2 analytically ! ! D30 D(13,3,10,11) 77.0094 calculate D2E/DX2 analytically ! ! D31 D(13,3,10,12) -38.2846 calculate D2E/DX2 analytically ! ! D32 D(15,3,10,7) 83.1093 calculate D2E/DX2 analytically ! ! D33 D(15,3,10,11) -39.7805 calculate D2E/DX2 analytically ! ! D34 D(15,3,10,12) -155.0744 calculate D2E/DX2 analytically ! ! D35 D(2,7,10,3) -0.4033 calculate D2E/DX2 analytically ! ! D36 D(2,7,10,11) 121.9798 calculate D2E/DX2 analytically ! ! D37 D(2,7,10,12) -122.1169 calculate D2E/DX2 analytically ! ! D38 D(8,7,10,3) -122.7789 calculate D2E/DX2 analytically ! ! D39 D(8,7,10,11) -0.3957 calculate D2E/DX2 analytically ! ! D40 D(8,7,10,12) 115.5076 calculate D2E/DX2 analytically ! ! D41 D(9,7,10,3) 121.296 calculate D2E/DX2 analytically ! ! D42 D(9,7,10,11) -116.3209 calculate D2E/DX2 analytically ! ! D43 D(9,7,10,12) -0.4176 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.354276 2.505059 0.380465 2 6 0 0.039937 2.206311 -0.028016 3 6 0 -0.878781 4.871761 -0.000813 4 6 0 -1.790222 3.769886 0.392801 5 1 0 -1.985780 1.656453 0.676112 6 1 0 -2.808761 4.043743 0.699404 7 6 0 0.495116 3.062937 -1.196396 8 1 0 1.617009 3.054236 -1.225441 9 1 0 0.145254 2.577856 -2.147041 10 6 0 0.004463 4.499818 -1.178895 11 1 0 0.886712 5.193406 -1.192071 12 1 0 -0.569476 4.692149 -2.124968 13 1 0 -1.465998 5.792389 -0.257852 14 1 0 0.143870 1.123808 -0.303322 15 1 0 -0.231280 5.128854 0.882723 16 1 0 0.715058 2.389643 0.853159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.483218 0.000000 3 C 2.443920 2.819469 0.000000 4 C 1.337904 2.443631 1.483167 0.000000 5 H 1.098334 2.213972 3.467258 2.141286 0.000000 6 H 2.141214 3.467042 2.213762 1.098375 2.525271 7 C 2.493585 1.518588 2.566877 2.871949 3.411646 8 H 3.421850 2.154056 3.321457 3.839281 4.306946 9 H 2.939758 2.153928 3.304080 3.408489 3.655200 10 C 2.873471 2.566312 1.518664 2.494779 3.935333 11 H 3.836939 3.315839 2.153954 3.421140 4.924566 12 H 3.417085 3.308774 2.154058 2.946176 4.366626 13 H 3.350591 3.896231 1.121806 2.149183 4.271817 14 H 2.149387 1.121788 3.896727 3.350676 2.403833 15 H 2.897876 3.073152 1.125162 2.125351 3.895963 16 H 2.125771 1.125108 3.070912 2.897141 2.804182 6 7 8 9 10 6 H 0.000000 7 C 3.933401 0.000000 8 H 4.926621 1.122303 0.000000 9 H 4.356292 1.123135 1.800652 0.000000 10 C 3.413246 1.518445 2.166143 2.156634 0.000000 11 H 4.307659 2.166164 2.260640 2.881463 1.122319 12 H 3.662227 2.156371 2.876217 2.231941 1.123144 13 H 2.403563 3.489519 4.235403 4.061821 2.163635 14 H 4.271946 2.163603 2.597498 2.348097 3.490488 15 H 2.802585 3.019669 3.487773 3.978548 2.168301 16 H 3.895766 2.168497 2.361308 3.059625 3.014470 11 12 13 14 15 11 H 0.000000 12 H 1.800566 0.000000 13 H 2.601305 2.345294 0.000000 14 H 4.231232 4.069437 4.938562 0.000000 15 H 2.357720 3.057989 1.807130 4.193786 0.000000 16 H 3.474697 3.977538 4.191662 1.807220 2.898225 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.675964 1.287760 -0.156403 2 6 0 -1.409906 0.082066 0.299193 3 6 0 1.409522 0.097127 0.297342 4 6 0 0.661922 1.294539 -0.157720 5 1 0 -1.274426 2.153455 -0.470652 6 1 0 1.250811 2.166372 -0.473226 7 6 0 -0.753092 -1.204600 -0.168987 8 1 0 -1.122255 -2.045335 0.476340 9 1 0 -1.106376 -1.421665 -1.212782 10 6 0 0.765333 -1.198085 -0.165029 11 1 0 1.138311 -2.031160 0.488021 12 1 0 1.125553 -1.419712 -1.205498 13 1 0 2.468302 0.133263 -0.071612 14 1 0 -2.470191 0.107724 -0.066249 15 1 0 1.450772 0.111159 1.421661 16 1 0 -1.447396 0.093057 1.423623 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6780733 4.6604218 2.6080614 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 145.1899839277 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: chk.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (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=883512. SCF Done: E(RAM1) = -0.109961988365E-01 A.U. after 2 cycles Convg = 0.4843D-09 -V/T = 0.9995 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=2.74D-01 Max=3.30D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=4.04D-02 Max=1.83D-01 LinEq1: Iter= 2 NonCon= 51 RMS=3.76D-03 Max=1.70D-02 LinEq1: Iter= 3 NonCon= 51 RMS=3.39D-04 Max=1.26D-03 LinEq1: Iter= 4 NonCon= 51 RMS=4.79D-05 Max=3.24D-04 LinEq1: Iter= 5 NonCon= 51 RMS=4.80D-06 Max=2.40D-05 LinEq1: Iter= 6 NonCon= 41 RMS=5.79D-07 Max=2.75D-06 LinEq1: Iter= 7 NonCon= 3 RMS=6.69D-08 Max=2.28D-07 LinEq1: Iter= 8 NonCon= 0 RMS=7.35D-09 Max=3.70D-08 Linear equations converged to 1.000D-08 1.000D-07 after 8 iterations. Isotropic polarizability for W= 0.000000 48.16 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 -- -1.42114 -1.15808 -1.15422 -0.88320 -0.83654 Alpha occ. eigenvalues -- -0.64855 -0.62432 -0.60062 -0.53230 -0.50161 Alpha occ. eigenvalues -- -0.50145 -0.47882 -0.47294 -0.42287 -0.42032 Alpha occ. eigenvalues -- -0.39665 -0.35148 Alpha virt. eigenvalues -- 0.04862 0.13673 0.14325 0.14437 0.15821 Alpha virt. eigenvalues -- 0.15985 0.16475 0.16615 0.17325 0.17801 Alpha virt. eigenvalues -- 0.18070 0.18462 0.18971 0.19434 0.19520 Alpha virt. eigenvalues -- 0.21310 0.22244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.167182 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.129241 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.129209 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 4.167126 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.876107 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.876145 7 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 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 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 4.149826 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.924608 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.922301 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 4.149818 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.924652 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922354 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 C 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 7 C 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 10 C 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.917541 0.000000 0.000000 0.000000 14 H 0.000000 0.917535 0.000000 0.000000 15 H 0.000000 0.000000 0.913202 0.000000 16 H 0.000000 0.000000 0.000000 0.913154 Mulliken atomic charges: 1 1 C -0.167182 2 C -0.129241 3 C -0.129209 4 C -0.167126 5 H 0.123893 6 H 0.123855 7 C -0.149826 8 H 0.075392 9 H 0.077699 10 C -0.149818 11 H 0.075348 12 H 0.077646 13 H 0.082459 14 H 0.082465 15 H 0.086798 16 H 0.086846 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043289 2 C 0.040071 3 C 0.040048 4 C -0.043271 7 C 0.003266 10 C 0.003176 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.128848 2 C -0.015308 3 C -0.015394 4 C -0.128595 5 H 0.097081 6 H 0.097014 7 C -0.023168 8 H 0.011003 9 H 0.014314 10 C -0.023121 11 H 0.010908 12 H 0.014283 13 H 0.024720 14 H 0.024731 15 H 0.020159 16 H 0.020222 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.031766 2 C 0.029645 3 C 0.029485 4 C -0.031581 5 H 0.000000 6 H 0.000000 7 C 0.002149 8 H 0.000000 9 H 0.000000 10 C 0.002071 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0018 Y= -0.2124 Z= 0.1186 Tot= 0.2433 N-N= 1.451899839277D+02 E-N=-2.459505624066D+02 KE=-2.164116990084D+01 Exact polarizability: 63.529 0.101 44.295 -0.001 -3.806 36.653 Approx polarizability: 43.806 0.085 27.367 -0.005 -2.667 24.156 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 --- -52.6946 -3.5733 -0.0180 -0.0028 0.1599 1.8088 Low frequencies --- 4.0522 152.3146 381.0045 ****** 1 imaginary frequencies (negative Signs) ****** Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -52.6945 152.3145 381.0045 Red. masses -- 1.5938 1.7333 1.9378 Frc consts -- 0.0026 0.0237 0.1657 IR Inten -- 0.0566 0.0169 0.3329 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.04 0.00 0.02 0.08 0.00 0.06 0.18 2 6 -0.02 0.02 -0.06 -0.08 0.00 -0.13 -0.04 0.00 -0.03 3 6 -0.02 -0.02 0.06 0.08 0.00 -0.13 -0.03 0.00 0.03 4 6 0.02 0.00 0.04 0.00 0.02 0.08 0.00 -0.06 -0.18 5 1 0.04 0.00 -0.08 0.03 0.10 0.22 0.01 0.16 0.45 6 1 0.04 0.00 0.08 -0.03 0.10 0.23 0.01 -0.16 -0.45 7 6 0.00 -0.04 0.14 0.00 -0.02 0.06 0.05 0.02 0.00 8 1 0.17 0.09 0.40 0.02 0.05 0.17 0.05 0.02 0.01 9 1 -0.16 -0.33 0.25 0.02 -0.18 0.08 0.06 -0.01 0.00 10 6 0.00 0.04 -0.14 0.00 -0.02 0.06 0.05 -0.02 0.00 11 1 0.17 -0.09 -0.41 -0.01 0.05 0.16 0.05 -0.02 -0.01 12 1 -0.16 0.33 -0.25 -0.02 -0.17 0.08 0.06 0.01 0.00 13 1 0.02 0.00 0.18 -0.01 0.01 -0.41 0.06 -0.02 0.31 14 1 0.02 0.00 -0.17 0.01 0.01 -0.41 0.05 0.02 -0.31 15 1 -0.15 -0.11 0.06 0.39 0.01 -0.14 -0.34 0.09 0.04 16 1 -0.14 0.11 -0.06 -0.39 0.01 -0.14 -0.34 -0.09 -0.04 4 5 6 A A A Frequencies -- 485.3316 549.6611 727.7953 Red. masses -- 2.6417 4.5170 1.6299 Frc consts -- 0.3666 0.8041 0.5087 IR Inten -- 2.8748 0.0079 0.2583 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.14 0.01 0.17 -0.14 0.09 0.06 -0.10 -0.01 2 6 0.18 -0.01 -0.07 0.04 -0.14 -0.03 -0.04 -0.01 0.09 3 6 -0.18 -0.01 -0.07 0.04 0.14 0.03 -0.05 0.01 -0.09 4 6 0.00 0.14 0.01 0.17 0.14 -0.09 0.06 0.10 0.01 5 1 -0.09 0.18 0.30 0.06 -0.17 0.20 0.00 -0.21 -0.22 6 1 0.09 0.18 0.29 0.05 0.17 -0.20 0.00 0.21 0.22 7 6 0.01 -0.13 0.00 -0.20 -0.20 -0.06 0.01 0.03 0.06 8 1 -0.01 0.02 0.19 -0.12 -0.22 -0.05 0.00 -0.10 -0.15 9 1 -0.07 -0.30 0.08 -0.17 -0.29 -0.04 0.02 0.30 -0.01 10 6 -0.01 -0.12 0.00 -0.20 0.20 0.06 0.02 -0.04 -0.05 11 1 0.01 0.02 0.18 -0.13 0.22 0.05 0.00 0.10 0.14 12 1 0.07 -0.30 0.08 -0.17 0.28 0.05 0.01 -0.30 0.01 13 1 -0.13 -0.02 0.10 0.05 -0.14 0.04 0.06 0.00 0.25 14 1 0.13 -0.02 0.10 0.05 0.14 -0.03 0.06 0.00 -0.25 15 1 -0.37 -0.01 -0.05 0.03 0.26 0.03 -0.43 -0.07 -0.05 16 1 0.37 -0.01 -0.05 0.04 -0.26 -0.03 -0.43 0.07 0.06 7 8 9 A A A Frequencies -- 769.3287 787.0987 957.6862 Red. masses -- 1.3228 1.1954 1.3545 Frc consts -- 0.4613 0.4363 0.7320 IR Inten -- 13.0858 28.0767 0.3319 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.06 0.01 0.00 0.03 0.07 -0.01 -0.02 -0.10 2 6 0.07 -0.01 0.02 0.02 0.01 0.01 0.02 -0.01 -0.01 3 6 -0.07 -0.01 0.02 -0.02 0.01 0.01 0.02 0.01 0.01 4 6 0.00 0.06 0.01 0.00 0.03 0.07 -0.01 0.02 0.10 5 1 -0.06 -0.08 -0.24 0.00 -0.19 -0.52 -0.01 0.21 0.54 6 1 0.06 -0.08 -0.24 0.00 -0.19 -0.52 -0.01 -0.21 -0.54 7 6 0.02 -0.05 0.05 0.00 0.00 -0.05 -0.01 -0.03 0.05 8 1 -0.20 -0.18 -0.27 0.13 0.11 0.19 -0.03 -0.16 -0.14 9 1 0.16 0.28 -0.09 -0.15 -0.24 0.06 -0.01 0.20 -0.01 10 6 -0.02 -0.05 0.05 0.00 0.00 -0.05 -0.01 0.03 -0.05 11 1 0.20 -0.18 -0.27 -0.14 0.11 0.19 -0.03 0.16 0.14 12 1 -0.17 0.28 -0.10 0.15 -0.24 0.07 -0.01 -0.20 0.01 13 1 -0.16 -0.03 -0.28 -0.04 0.06 -0.06 0.03 0.10 0.05 14 1 0.16 -0.03 -0.28 0.04 0.06 -0.07 0.03 -0.10 -0.05 15 1 0.23 0.02 -0.01 0.06 -0.15 0.01 -0.01 -0.23 0.01 16 1 -0.23 0.02 -0.01 -0.07 -0.15 0.01 -0.01 0.23 -0.01 10 11 12 A A A Frequencies -- 965.7624 983.2292 1048.8712 Red. masses -- 1.7170 2.4241 2.2219 Frc consts -- 0.9435 1.3807 1.4402 IR Inten -- 5.9570 0.2167 2.9238 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.06 -0.08 0.15 0.02 -0.01 -0.01 0.05 2 6 0.10 -0.03 0.08 0.14 0.00 0.02 0.03 -0.07 -0.09 3 6 -0.10 -0.03 0.08 0.14 0.00 -0.02 -0.05 -0.08 -0.09 4 6 -0.01 -0.04 -0.06 -0.07 -0.15 -0.02 0.01 -0.02 0.04 5 1 -0.10 0.00 0.26 -0.04 0.02 -0.36 -0.04 -0.11 -0.14 6 1 0.10 0.00 0.27 -0.04 -0.02 0.36 0.10 -0.14 -0.11 7 6 0.05 0.07 -0.04 -0.06 -0.11 0.04 0.13 0.12 0.06 8 1 0.28 0.08 0.13 -0.09 -0.25 -0.19 0.08 0.09 0.02 9 1 -0.20 -0.02 0.07 -0.08 0.12 -0.02 0.34 0.06 -0.02 10 6 -0.05 0.07 -0.04 -0.06 0.10 -0.04 -0.13 0.14 0.05 11 1 -0.28 0.08 0.13 -0.09 0.25 0.19 -0.03 0.15 0.05 12 1 0.20 -0.02 0.07 -0.09 -0.12 0.01 -0.32 0.04 -0.02 13 1 -0.20 -0.11 -0.30 0.23 0.07 0.30 0.00 -0.45 0.05 14 1 0.21 -0.11 -0.30 0.23 -0.07 -0.30 -0.03 -0.44 0.08 15 1 0.30 0.05 0.04 -0.15 -0.06 0.01 -0.24 -0.08 -0.07 16 1 -0.30 0.04 0.05 -0.14 0.06 -0.01 0.25 -0.07 -0.06 13 14 15 A A A Frequencies -- 1049.2236 1116.4359 1124.4625 Red. masses -- 1.6938 1.5376 1.7121 Frc consts -- 1.0987 1.1292 1.2755 IR Inten -- 0.5884 0.2859 1.4597 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 -0.06 -0.02 0.04 -0.11 0.01 0.02 -0.02 0.10 2 6 0.12 -0.01 -0.01 0.08 0.03 -0.03 0.01 -0.02 -0.11 3 6 0.12 0.01 -0.01 -0.08 0.03 -0.03 0.00 0.02 0.11 4 6 -0.04 0.06 0.02 -0.04 -0.11 0.02 0.02 0.02 -0.10 5 1 -0.33 -0.19 0.15 0.15 -0.01 0.05 -0.13 -0.20 -0.10 6 1 -0.32 0.17 -0.17 -0.14 -0.02 0.04 -0.14 0.20 0.10 7 6 -0.02 0.10 -0.03 -0.01 0.04 0.02 -0.01 0.02 0.09 8 1 -0.24 0.34 0.18 -0.24 0.18 0.06 -0.24 0.03 -0.06 9 1 -0.09 -0.08 0.03 0.17 -0.01 -0.03 0.06 0.22 0.00 10 6 -0.04 -0.08 0.04 0.01 0.04 0.02 -0.01 -0.02 -0.09 11 1 -0.24 -0.32 -0.17 0.25 0.18 0.05 -0.23 -0.02 0.06 12 1 -0.14 0.08 -0.03 -0.16 0.00 -0.03 0.05 -0.22 0.00 13 1 0.17 -0.01 0.21 -0.12 0.48 -0.10 -0.08 0.31 -0.12 14 1 0.17 -0.05 -0.20 0.12 0.50 -0.11 -0.07 -0.29 0.12 15 1 -0.11 0.03 0.00 -0.10 -0.23 -0.02 0.24 -0.34 0.08 16 1 -0.08 -0.04 -0.01 0.09 -0.24 -0.02 0.25 0.33 -0.08 16 17 18 A A A Frequencies -- 1161.8582 1178.4728 1199.0129 Red. masses -- 1.2866 1.1803 1.1970 Frc consts -- 1.0233 0.9658 1.0139 IR Inten -- 0.9262 1.0196 0.2640 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.07 -0.06 0.02 0.01 0.00 -0.01 -0.01 -0.01 2 6 -0.04 -0.04 0.02 -0.01 -0.01 0.06 0.00 0.02 0.01 3 6 0.04 -0.04 0.02 -0.01 0.01 -0.06 0.00 -0.02 -0.01 4 6 0.02 0.07 -0.06 0.02 -0.01 0.00 -0.01 0.01 0.01 5 1 -0.32 -0.09 0.11 0.17 0.10 -0.03 -0.05 -0.02 0.02 6 1 0.32 -0.08 0.11 0.18 -0.10 0.03 -0.04 0.01 -0.02 7 6 0.00 0.02 0.03 -0.01 -0.02 -0.05 0.01 -0.04 0.08 8 1 0.08 -0.07 -0.03 -0.19 0.14 0.06 -0.38 0.07 -0.02 9 1 0.13 -0.06 0.00 0.20 -0.27 -0.06 0.48 -0.11 -0.07 10 6 0.00 0.02 0.03 -0.01 0.02 0.05 0.01 0.04 -0.08 11 1 -0.08 -0.06 -0.03 -0.19 -0.14 -0.07 -0.36 -0.06 0.02 12 1 -0.13 -0.07 0.00 0.20 0.27 0.06 0.47 0.11 0.07 13 1 0.04 0.18 0.04 0.00 0.41 0.01 0.01 -0.29 0.00 14 1 -0.04 0.19 0.04 0.00 -0.41 -0.01 0.01 0.28 0.01 15 1 0.08 -0.53 0.02 -0.12 -0.30 -0.05 0.02 0.15 -0.01 16 1 -0.07 -0.54 0.02 -0.12 0.28 0.05 0.02 -0.15 0.01 19 20 21 A A A Frequencies -- 1207.5259 1213.4144 1219.7830 Red. masses -- 1.0876 1.1753 1.2014 Frc consts -- 0.9344 1.0196 1.0532 IR Inten -- 0.4165 1.0782 0.6950 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 -0.01 0.02 -0.03 -0.01 -0.01 0.02 2 6 0.00 0.00 -0.02 -0.01 0.01 0.06 0.00 0.06 0.01 3 6 0.00 0.00 -0.02 0.01 0.01 0.06 0.00 -0.06 -0.01 4 6 -0.01 0.00 0.00 0.01 0.02 -0.03 -0.01 0.01 -0.02 5 1 0.37 0.23 -0.08 0.35 0.28 -0.02 -0.27 -0.18 0.04 6 1 -0.38 0.23 -0.08 -0.34 0.27 -0.02 -0.29 0.19 -0.04 7 6 0.04 0.00 0.04 0.03 -0.01 -0.03 0.01 -0.04 -0.05 8 1 0.37 -0.25 -0.08 -0.24 0.16 0.04 0.19 -0.09 -0.02 9 1 -0.11 0.14 0.05 0.20 -0.19 -0.05 0.11 -0.15 -0.05 10 6 -0.04 0.00 0.03 -0.03 -0.02 -0.03 0.01 0.04 0.05 11 1 -0.38 -0.25 -0.08 0.24 0.15 0.04 0.21 0.10 0.02 12 1 0.12 0.14 0.06 -0.21 -0.20 -0.05 0.09 0.13 0.05 13 1 -0.01 0.10 -0.01 -0.01 -0.24 -0.02 0.01 -0.29 0.01 14 1 0.01 0.12 -0.01 0.01 -0.26 -0.02 0.01 0.27 -0.01 15 1 -0.07 -0.18 -0.01 0.12 -0.21 0.05 0.01 -0.47 0.00 16 1 0.07 -0.18 -0.02 -0.12 -0.23 0.05 0.00 0.46 0.01 22 23 24 A A A Frequencies -- 1291.7358 1356.6193 1388.5312 Red. masses -- 1.0637 1.3307 1.1080 Frc consts -- 1.0457 1.4430 1.2587 IR Inten -- 0.0187 0.0969 0.7938 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 0.00 0.06 0.05 -0.03 0.00 0.01 0.00 2 6 -0.01 0.00 0.03 -0.01 0.08 0.00 0.03 -0.01 -0.03 3 6 0.01 0.00 0.03 -0.01 -0.08 0.00 0.03 0.01 0.03 4 6 -0.01 0.00 0.00 0.06 -0.05 0.03 0.00 -0.01 0.00 5 1 0.00 -0.01 0.00 -0.38 -0.21 0.09 -0.02 0.00 0.00 6 1 0.00 -0.01 0.00 -0.38 0.21 -0.09 -0.02 0.00 0.00 7 6 0.03 0.00 -0.02 -0.02 0.00 0.01 0.05 -0.01 0.00 8 1 0.22 -0.15 -0.10 0.11 -0.13 -0.09 -0.22 -0.02 -0.16 9 1 0.42 -0.34 -0.09 0.11 -0.11 -0.01 -0.22 -0.12 0.10 10 6 -0.03 0.00 -0.02 -0.02 0.00 -0.01 0.05 0.01 0.00 11 1 -0.22 -0.16 -0.10 0.10 0.13 0.09 -0.22 0.02 0.16 12 1 -0.42 -0.34 -0.08 0.11 0.11 0.01 -0.22 0.11 -0.10 13 1 -0.02 0.21 -0.02 -0.06 0.35 -0.10 -0.13 -0.11 -0.40 14 1 0.02 0.20 -0.02 -0.05 -0.35 0.09 -0.13 0.10 0.40 15 1 -0.01 0.27 0.02 -0.10 0.29 0.00 -0.40 -0.06 0.03 16 1 0.00 0.27 0.02 -0.10 -0.29 0.00 -0.39 0.06 -0.02 25 26 27 A A A Frequencies -- 1391.8916 1395.7334 1397.0803 Red. masses -- 1.1992 1.1294 3.5166 Frc consts -- 1.3689 1.2963 4.0440 IR Inten -- 0.1067 0.0170 0.3249 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.00 0.00 -0.02 0.00 0.00 -0.03 0.01 2 6 0.06 -0.06 -0.03 -0.04 0.02 0.02 -0.05 0.12 0.00 3 6 -0.06 -0.06 -0.03 -0.03 -0.02 -0.02 0.05 0.13 0.01 4 6 0.00 0.01 0.00 0.00 0.02 0.00 0.00 -0.03 0.01 5 1 0.08 0.06 -0.04 0.00 -0.01 0.01 -0.18 -0.12 0.08 6 1 -0.08 0.06 -0.04 0.01 0.00 0.00 0.18 -0.12 0.08 7 6 -0.02 0.01 0.00 0.05 0.03 0.01 0.26 -0.15 -0.05 8 1 0.04 0.06 0.10 -0.19 -0.16 -0.35 0.04 0.22 0.29 9 1 0.08 0.09 -0.05 -0.22 -0.33 0.16 0.04 0.37 -0.08 10 6 0.02 0.01 0.00 0.04 -0.04 -0.01 -0.27 -0.15 -0.05 11 1 -0.05 0.07 0.11 -0.19 0.17 0.35 -0.03 0.21 0.26 12 1 -0.09 0.10 -0.05 -0.22 0.34 -0.16 -0.03 0.34 -0.07 13 1 0.13 0.12 0.44 0.06 0.01 0.23 0.09 0.18 0.16 14 1 -0.13 0.11 0.44 0.06 -0.01 -0.24 -0.09 0.18 0.19 15 1 0.46 0.09 -0.03 0.25 0.00 -0.02 0.08 0.01 0.00 16 1 -0.46 0.08 -0.03 0.26 0.00 0.02 -0.11 0.00 0.00 28 29 30 A A A Frequencies -- 1409.6804 1422.9931 1441.4196 Red. masses -- 1.2430 2.0928 1.9979 Frc consts -- 1.4553 2.4968 2.4457 IR Inten -- 0.7406 0.1434 0.7596 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.03 -0.01 -0.01 0.01 0.00 0.01 -0.06 0.02 2 6 -0.03 -0.06 0.02 0.05 -0.10 -0.02 0.05 0.16 -0.02 3 6 0.03 -0.06 0.02 0.05 0.10 0.02 -0.05 0.16 -0.02 4 6 0.01 0.03 -0.01 -0.01 -0.01 0.00 -0.01 -0.06 0.02 5 1 0.04 0.06 -0.03 0.09 0.07 -0.03 -0.08 -0.11 0.06 6 1 -0.04 0.06 -0.03 0.09 -0.07 0.03 0.09 -0.11 0.06 7 6 -0.06 -0.03 -0.02 -0.09 0.16 0.05 -0.10 -0.03 0.00 8 1 0.18 0.19 0.38 0.31 -0.23 -0.19 0.33 -0.13 0.07 9 1 0.24 0.33 -0.17 0.32 -0.32 -0.01 0.27 0.03 -0.12 10 6 0.06 -0.03 -0.02 -0.09 -0.16 -0.05 0.10 -0.03 0.00 11 1 -0.19 0.19 0.37 0.30 0.24 0.19 -0.33 -0.13 0.07 12 1 -0.24 0.33 -0.17 0.32 0.33 0.01 -0.27 0.03 -0.12 13 1 -0.06 0.05 -0.19 0.00 -0.09 -0.11 0.01 -0.37 0.08 14 1 0.06 0.05 -0.19 0.00 0.09 0.11 -0.01 -0.37 0.09 15 1 -0.17 0.05 0.02 -0.12 -0.09 0.01 0.11 -0.24 -0.02 16 1 0.17 0.05 0.02 -0.12 0.09 -0.01 -0.11 -0.24 -0.02 31 32 33 A A A Frequencies -- 1470.4661 1866.9248 2992.9161 Red. masses -- 3.7310 9.1622 1.0842 Frc consts -- 4.7532 18.8150 5.7219 IR Inten -- 0.3202 0.3487 0.0290 Atom AN X Y Z X Y Z X Y Z 1 6 0.12 0.20 -0.07 0.60 0.09 -0.03 0.00 0.00 0.00 2 6 -0.10 -0.22 0.05 -0.06 -0.04 0.02 0.01 0.00 0.03 3 6 -0.11 0.22 -0.05 0.06 -0.04 0.02 0.02 0.00 -0.03 4 6 0.12 -0.20 0.07 -0.60 0.08 -0.03 0.00 0.00 0.00 5 1 -0.38 -0.14 0.05 0.10 -0.25 0.09 0.01 -0.01 0.00 6 1 -0.38 0.14 -0.05 -0.09 -0.25 0.09 0.01 0.01 0.00 7 6 0.03 0.02 -0.01 0.01 0.00 0.00 0.00 0.02 -0.05 8 1 -0.16 0.17 0.11 -0.03 0.02 0.02 -0.13 -0.29 0.20 9 1 -0.10 0.08 0.02 -0.01 0.01 0.00 0.14 0.09 0.40 10 6 0.03 -0.02 0.01 -0.01 0.00 0.00 0.00 -0.02 0.05 11 1 -0.17 -0.18 -0.11 0.03 0.02 0.02 -0.13 0.29 -0.21 12 1 -0.10 -0.08 -0.02 0.02 0.01 0.00 0.15 -0.10 -0.41 13 1 -0.01 -0.24 0.12 0.04 -0.18 0.09 -0.21 -0.01 0.06 14 1 -0.01 0.24 -0.12 -0.04 -0.18 0.09 -0.20 0.00 -0.06 15 1 0.14 -0.17 -0.03 0.00 -0.06 -0.01 0.02 0.00 0.35 16 1 0.13 0.17 0.03 0.00 -0.06 -0.01 0.02 0.00 -0.33 34 35 36 A A A Frequencies -- 3001.6036 3013.5200 3028.6600 Red. masses -- 1.0863 1.0919 1.0975 Frc consts -- 5.7667 5.8425 5.9312 IR Inten -- 0.7433 0.1203 1.4563 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 0.02 0.00 0.05 -0.02 0.00 -0.05 0.01 0.00 0.02 3 6 -0.02 0.00 0.05 -0.02 0.00 0.04 -0.01 0.00 0.02 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.02 0.01 -0.01 0.01 -0.01 0.01 -0.01 0.00 6 1 -0.01 -0.02 0.01 -0.01 -0.01 0.01 -0.01 -0.01 0.00 7 6 0.00 0.01 -0.02 0.00 0.01 -0.03 0.00 -0.02 0.06 8 1 -0.06 -0.13 0.09 -0.10 -0.23 0.16 0.16 0.34 -0.24 9 1 0.08 0.05 0.23 0.08 0.06 0.25 -0.15 -0.10 -0.42 10 6 0.00 0.01 -0.02 0.00 -0.01 0.03 0.00 -0.02 0.05 11 1 0.06 -0.12 0.09 -0.10 0.23 -0.17 -0.16 0.34 -0.24 12 1 -0.08 0.05 0.21 0.09 -0.07 -0.25 0.16 -0.11 -0.42 13 1 0.33 0.01 -0.09 0.32 0.01 -0.09 0.17 0.01 -0.05 14 1 -0.33 0.01 -0.09 0.32 -0.01 0.09 -0.17 0.01 -0.05 15 1 -0.03 0.00 -0.54 -0.03 -0.01 -0.47 -0.02 -0.01 -0.22 16 1 0.03 0.00 -0.54 -0.03 0.01 0.47 0.02 0.00 -0.22 37 38 39 A A A Frequencies -- 3085.0531 3085.2107 3086.2028 Red. masses -- 1.0488 1.0487 1.0492 Frc consts -- 5.8813 5.8815 5.8877 IR Inten -- 1.3992 0.8012 0.2800 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 0.00 0.00 -0.05 0.00 0.01 -0.02 0.00 0.01 3 6 -0.05 0.00 -0.01 0.01 0.00 0.00 0.03 0.00 0.01 4 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 5 1 0.01 -0.01 0.00 -0.01 0.01 0.00 0.00 0.00 0.00 6 1 0.00 -0.01 0.00 0.01 0.01 0.00 0.00 0.00 0.00 7 6 0.00 0.00 0.00 -0.02 -0.03 -0.01 0.01 0.02 0.01 8 1 0.01 0.02 -0.01 0.14 0.33 -0.26 -0.10 -0.24 0.20 9 1 0.01 0.00 0.02 0.11 0.06 0.35 -0.10 -0.05 -0.30 10 6 -0.02 0.02 0.00 0.00 -0.01 0.00 -0.02 0.03 0.01 11 1 0.13 -0.29 0.24 -0.04 0.09 -0.07 0.15 -0.33 0.28 12 1 0.10 -0.05 -0.32 -0.03 0.02 0.10 0.14 -0.07 -0.42 13 1 0.66 0.02 -0.25 -0.07 0.00 0.02 -0.34 -0.01 0.13 14 1 0.13 0.00 0.05 0.63 -0.02 0.23 0.30 -0.01 0.11 15 1 -0.01 0.00 0.45 0.00 0.00 -0.03 0.00 0.00 -0.29 16 1 0.00 0.00 -0.09 -0.01 0.00 -0.42 0.00 0.00 -0.25 40 41 42 A A A Frequencies -- 3086.8267 3189.1099 3201.8419 Red. masses -- 1.0523 1.0750 1.0867 Frc consts -- 5.9074 6.4415 6.5636 IR Inten -- 0.2952 28.9825 14.0535 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.03 -0.04 0.01 0.04 -0.05 0.02 2 6 0.02 0.00 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 3 6 0.02 0.00 0.01 0.00 0.00 0.00 0.00 0.00 0.00 4 6 0.00 0.00 0.00 0.03 0.04 -0.02 -0.03 -0.05 0.02 5 1 0.00 0.00 0.00 -0.38 0.55 -0.20 -0.39 0.56 -0.20 6 1 0.00 0.00 0.00 -0.38 -0.56 0.20 0.38 0.55 -0.20 7 6 -0.02 -0.03 -0.01 0.00 0.00 0.00 0.00 0.00 0.00 8 1 0.15 0.36 -0.29 0.00 0.00 0.00 0.00 0.00 0.00 9 1 0.14 0.08 0.44 0.00 0.00 0.00 0.00 0.00 0.00 10 6 -0.02 0.03 0.01 0.00 0.00 0.00 0.00 0.00 0.00 11 1 0.12 -0.28 0.24 0.00 0.00 0.00 0.00 0.00 0.00 12 1 0.11 -0.06 -0.35 0.00 0.00 0.00 0.00 0.00 0.00 13 1 -0.20 -0.01 0.08 -0.01 0.00 0.00 0.02 0.00 -0.01 14 1 -0.30 0.01 -0.11 -0.01 0.00 0.00 -0.02 0.00 -0.01 15 1 0.00 0.00 -0.18 0.00 0.00 0.02 0.00 0.00 -0.01 16 1 0.00 0.00 0.26 0.00 0.00 -0.02 0.00 0.00 -0.01 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 6 and mass 12.00000 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 Atom 10 has atomic number 6 and mass 12.00000 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 385.78728 387.24846 691.98569 X 0.99953 0.03060 0.00003 Y -0.03060 0.99953 -0.00352 Z -0.00014 0.00352 0.99999 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22451 0.22366 0.12517 Rotational constants (GHZ): 4.67807 4.66042 2.60806 1 imaginary frequencies ignored. Zero-point vibrational energy 388082.3 (Joules/Mol) 92.75389 (Kcal/Mol) Warning -- explicit consideration of 4 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 219.15 548.18 698.28 790.84 1047.13 (Kelvin) 1106.89 1132.46 1377.90 1389.51 1414.65 1509.09 1509.60 1606.30 1617.85 1671.65 1695.56 1725.11 1737.36 1745.83 1754.99 1858.52 1951.87 1997.78 2002.62 2008.15 2010.08 2028.21 2047.37 2073.88 2115.67 2686.09 4306.13 4318.63 4335.78 4357.56 4438.70 4438.92 4440.35 4441.25 4588.41 4606.73 Zero-point correction= 0.147813 (Hartree/Particle) Thermal correction to Energy= 0.152722 Thermal correction to Enthalpy= 0.153666 Thermal correction to Gibbs Free Energy= 0.119484 Sum of electronic and zero-point Energies= 0.136817 Sum of electronic and thermal Energies= 0.141725 Sum of electronic and thermal Enthalpies= 0.142670 Sum of electronic and thermal Free Energies= 0.108488 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 95.834 18.713 71.941 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.139 Vibrational 94.057 12.751 6.673 Vibration 1 0.619 1.900 2.643 Vibration 2 0.751 1.511 1.035 Vibration 3 0.841 1.283 0.696 Vibration 4 0.905 1.140 0.545 Q Log10(Q) Ln(Q) Total Bot 0.109937D-54 -54.958857 -126.547444 Total V=0 0.107186D+14 13.030139 30.003003 Vib (Bot) 0.326800D-67 -67.485718 -155.391608 Vib (Bot) 1 0.133036D+01 0.123968 0.285447 Vib (Bot) 2 0.474216D+00 -0.324023 -0.746092 Vib (Bot) 3 0.343023D+00 -0.464676 -1.069957 Vib (Bot) 4 0.285601D+00 -0.544241 -1.253161 Vib (V=0) 0.318623D+01 0.503277 1.158839 Vib (V=0) 1 0.192121D+01 0.283576 0.652957 Vib (V=0) 2 0.118912D+01 0.075224 0.173210 Vib (V=0) 3 0.110635D+01 0.043894 0.101070 Vib (V=0) 4 0.107582D+01 0.031739 0.073082 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.115097D+06 5.061064 11.653530 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000077246 0.000130149 0.000014316 2 6 0.000033813 -0.000024793 -0.000005528 3 6 0.000041515 0.000035679 -0.000001312 4 6 -0.000011498 -0.000157286 0.000020905 5 1 0.000006726 -0.000001981 -0.000001180 6 1 0.000013445 0.000004051 -0.000003665 7 6 0.000005562 0.000021111 -0.000001200 8 1 -0.000000179 0.000000683 -0.000004872 9 1 -0.000003642 -0.000001853 0.000002874 10 6 -0.000008305 -0.000013628 -0.000021888 11 1 -0.000000562 0.000000131 0.000006051 12 1 0.000004887 0.000004430 -0.000002128 13 1 0.000003379 0.000001215 -0.000010589 14 1 0.000001796 0.000000501 -0.000002924 15 1 -0.000006729 -0.000001554 0.000008037 16 1 -0.000002961 0.000003146 0.000003103 ------------------------------------------------------------------- Cartesian Forces: Max 0.000157286 RMS 0.000033878 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000115038 RMS 0.000014942 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.00014 0.00202 0.00816 0.01666 0.01806 Eigenvalues --- 0.03073 0.03415 0.03687 0.03844 0.03938 Eigenvalues --- 0.04158 0.04402 0.04844 0.07165 0.07993 Eigenvalues --- 0.08248 0.08485 0.08513 0.09301 0.10075 Eigenvalues --- 0.11160 0.11274 0.11376 0.17116 0.17971 Eigenvalues --- 0.18970 0.31318 0.31875 0.31877 0.31921 Eigenvalues --- 0.31934 0.31990 0.33934 0.34569 0.35926 Eigenvalues --- 0.36568 0.39702 0.40883 0.42207 0.44544 Eigenvalues --- 0.51551 0.77179 Eigenvectors required to have negative eigenvalues: D43 D40 D42 D37 D41 1 0.24375 0.23767 0.23756 0.23724 0.23717 D39 D38 D36 D35 D28 1 0.23148 0.23109 0.23105 0.23065 -0.17126 Angle between quadratic step and forces= 91.08 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00293376 RMS(Int)= 0.00000501 Iteration 2 RMS(Cart)= 0.00000609 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.80288 0.00004 0.00000 0.00009 0.00009 2.80297 R2 2.52827 -0.00012 0.00000 -0.00018 -0.00018 2.52810 R3 2.07555 0.00000 0.00000 0.00002 0.00002 2.07557 R4 2.86971 0.00001 0.00000 0.00008 0.00008 2.86980 R5 2.11987 0.00000 0.00000 0.00001 0.00001 2.11988 R6 2.12615 0.00000 0.00000 0.00004 0.00004 2.12619 R7 2.80278 0.00006 0.00000 0.00019 0.00019 2.80297 R8 2.86986 0.00000 0.00000 -0.00006 -0.00006 2.86980 R9 2.11991 0.00000 0.00000 -0.00002 -0.00002 2.11988 R10 2.12625 0.00000 0.00000 -0.00006 -0.00006 2.12619 R11 2.07563 -0.00001 0.00000 -0.00006 -0.00006 2.07557 R12 2.12084 0.00000 0.00000 0.00002 0.00002 2.12086 R13 2.12242 0.00000 0.00000 0.00001 0.00001 2.12242 R14 2.86944 -0.00002 0.00000 -0.00004 -0.00004 2.86940 R15 2.12088 0.00000 0.00000 -0.00001 -0.00001 2.12086 R16 2.12243 0.00000 0.00000 -0.00001 -0.00001 2.12242 A1 2.09352 0.00001 0.00000 0.00023 0.00023 2.09375 A2 2.04763 -0.00001 0.00000 -0.00027 -0.00027 2.04737 A3 2.14194 0.00000 0.00000 0.00003 0.00003 2.14198 A4 1.96062 0.00000 0.00000 0.00069 0.00069 1.96131 A5 1.92735 0.00000 0.00000 -0.00010 -0.00010 1.92725 A6 1.89181 0.00000 0.00000 -0.00036 -0.00035 1.89146 A7 1.90472 0.00000 0.00000 -0.00009 -0.00009 1.90462 A8 1.90795 0.00000 0.00000 -0.00013 -0.00013 1.90782 A9 1.86905 0.00000 0.00000 -0.00005 -0.00005 1.86900 A10 1.96202 0.00000 0.00000 -0.00071 -0.00072 1.96130 A11 1.92711 0.00001 0.00000 0.00014 0.00014 1.92725 A12 1.89125 -0.00001 0.00000 0.00021 0.00021 1.89146 A13 1.90465 -0.00001 0.00000 -0.00003 -0.00003 1.90462 A14 1.90754 0.00001 0.00000 0.00028 0.00028 1.90783 A15 1.86883 0.00000 0.00000 0.00017 0.00017 1.86900 A16 2.09400 0.00000 0.00000 -0.00024 -0.00025 2.09375 A17 2.14176 0.00001 0.00000 0.00022 0.00022 2.14198 A18 2.04733 -0.00001 0.00000 0.00003 0.00003 2.04737 A19 1.89143 0.00000 0.00000 -0.00014 -0.00014 1.89129 A20 1.89043 0.00000 0.00000 0.00003 0.00003 1.89047 A21 2.01315 0.00000 0.00000 0.00031 0.00031 2.01346 A22 1.86099 0.00000 0.00000 -0.00009 -0.00009 1.86090 A23 1.90778 0.00000 0.00000 0.00001 0.00001 1.90779 A24 1.89420 0.00000 0.00000 -0.00015 -0.00015 1.89406 A25 2.01377 -0.00001 0.00000 -0.00031 -0.00031 2.01346 A26 1.89119 0.00000 0.00000 0.00010 0.00010 1.89129 A27 1.89051 0.00000 0.00000 -0.00005 -0.00004 1.89047 A28 1.90779 0.00000 0.00000 0.00000 0.00000 1.90779 A29 1.89384 0.00000 0.00000 0.00021 0.00021 1.89406 A30 1.86083 0.00000 0.00000 0.00007 0.00007 1.86090 D1 -0.68975 0.00000 0.00000 0.00094 0.00094 -0.68881 D2 -2.82049 0.00000 0.00000 0.00065 0.00065 -2.81984 D3 1.42030 0.00000 0.00000 0.00098 0.00098 1.42128 D4 2.46518 0.00000 0.00000 0.00137 0.00137 2.46655 D5 0.33444 0.00000 0.00000 0.00108 0.00108 0.33552 D6 -1.70795 0.00000 0.00000 0.00141 0.00141 -1.70654 D7 -0.00089 0.00000 0.00000 0.00089 0.00089 0.00000 D8 -3.12755 0.00000 0.00000 0.00050 0.00050 -3.12704 D9 3.12661 0.00000 0.00000 0.00043 0.00043 3.12705 D10 -0.00004 0.00000 0.00000 0.00005 0.00005 0.00000 D11 2.80496 0.00000 0.00000 -0.00497 -0.00497 2.79999 D12 -1.46569 0.00000 0.00000 -0.00513 -0.00513 -1.47083 D13 0.66039 0.00000 0.00000 -0.00509 -0.00509 0.65530 D14 -1.33468 0.00000 0.00000 -0.00470 -0.00470 -1.33938 D15 0.67785 0.00000 0.00000 -0.00486 -0.00486 0.67299 D16 2.80393 0.00000 0.00000 -0.00482 -0.00482 2.79911 D17 0.70422 0.00000 0.00000 -0.00489 -0.00489 0.69933 D18 2.71675 0.00000 0.00000 -0.00505 -0.00505 2.71170 D19 -1.44035 0.00000 0.00000 -0.00501 -0.00501 -1.44536 D20 0.68777 0.00001 0.00000 0.00105 0.00105 0.68882 D21 -2.46796 0.00001 0.00000 0.00142 0.00142 -2.46654 D22 2.81924 0.00000 0.00000 0.00061 0.00061 2.81985 D23 -0.33649 0.00000 0.00000 0.00098 0.00098 -0.33552 D24 -1.42228 0.00000 0.00000 0.00101 0.00101 -1.42127 D25 1.70517 0.00000 0.00000 0.00138 0.00138 1.70655 D26 -0.65014 0.00000 0.00000 -0.00519 -0.00519 -0.65533 D27 -2.79497 0.00000 0.00000 -0.00505 -0.00505 -2.80003 D28 1.47595 0.00000 0.00000 -0.00516 -0.00516 1.47079 D29 -2.79429 0.00000 0.00000 -0.00486 -0.00486 -2.79915 D30 1.34407 0.00000 0.00000 -0.00472 -0.00472 1.33935 D31 -0.66819 0.00000 0.00000 -0.00483 -0.00483 -0.67302 D32 1.45053 0.00000 0.00000 -0.00521 -0.00521 1.44533 D33 -0.69430 0.00000 0.00000 -0.00507 -0.00507 -0.69937 D34 -2.70656 0.00000 0.00000 -0.00518 -0.00518 -2.71174 D35 -0.00704 0.00000 0.00000 0.00706 0.00706 0.00002 D36 2.12895 0.00000 0.00000 0.00697 0.00697 2.13592 D37 -2.13134 0.00000 0.00000 0.00717 0.00717 -2.12417 D38 -2.14290 0.00000 0.00000 0.00702 0.00702 -2.13587 D39 -0.00691 0.00000 0.00000 0.00693 0.00693 0.00003 D40 2.01599 0.00000 0.00000 0.00713 0.00713 2.02312 D41 2.11701 0.00000 0.00000 0.00721 0.00721 2.12422 D42 -2.03018 -0.00001 0.00000 0.00712 0.00712 -2.02307 D43 -0.00729 0.00000 0.00000 0.00732 0.00732 0.00003 Item Value Threshold Converged? 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File lengths (MBytes): RWF= 10 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Nov 1 18:16:41 2012.