Entering Link 1 = C:\G09W\l1.exe PID= 4716. 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: EM64W-G09RevC.01 23-Sep-2011 29-Oct-2012 ****************************************** %chk=\\ic.ac.uk\homes\ny210\Desktop\Module 3\cycloaddition\ts_guess.chk ---------------------------------------------------- # opt=(calcfc,ts,noeigen) freq am1 geom=connectivity ---------------------------------------------------- 1/5=1,10=4,11=1,14=-1,18=20,26=1,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=2,16=1,25=1,41=700000,71=2/1,2,3; 4/35=1/1; 5/5=2,35=1,38=5/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6,13=1/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=1,14=-1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=2,16=1,25=1,41=700000,71=1,135=20/1,2,3; 4/5=5,16=3,35=1/1; 5/5=2,35=1,38=5/2; 7//1,2,3,16; 1/5=1,11=1,14=-1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------- ts_guess -------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.82894 -3.26974 0.48844 C -1.27783 -3.31413 0.4252 C -3.17158 -1.90903 0.47564 H -3.49705 -4.10205 0.5646 H -4.15449 -1.49114 0.54003 C -0.71042 -2.80305 -1.74659 H 0.28445 -3.09915 -2.00631 H -1.38597 -3.26239 -2.43763 C -1.07471 -1.35633 -1.7602 H -0.33753 -0.62906 -2.02956 H -1.88415 -1.28397 -2.45624 H -0.80693 -4.23074 0.71326 H -0.97488 -2.53637 1.09469 C -1.82616 -1.13654 0.40471 H -1.84675 -0.10129 0.6744 H -1.19402 -1.66612 1.0865 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.553 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.4033 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.07 calculate D2E/DX2 analytically ! ! R4 R(2,6) 2.3021 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.07 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.07 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.07 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.553 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.07 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.07 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.4919 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.07 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.07 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.3021 calculate D2E/DX2 analytically ! ! R15 R(13,16) 0.8975 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.07 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.07 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 105.7367 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 127.1779 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 127.0466 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 106.1551 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 116.941 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 103.6814 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 109.6136 calculate D2E/DX2 analytically ! ! A8 A(6,2,13) 111.0455 calculate D2E/DX2 analytically ! ! A9 A(12,2,13) 109.2463 calculate D2E/DX2 analytically ! ! A10 A(1,3,5) 127.0466 calculate D2E/DX2 analytically ! ! A11 A(1,3,14) 105.7367 calculate D2E/DX2 analytically ! ! A12 A(5,3,14) 127.1779 calculate D2E/DX2 analytically ! ! A13 A(2,6,7) 113.3733 calculate D2E/DX2 analytically ! ! A14 A(2,6,8) 110.9989 calculate D2E/DX2 analytically ! ! A15 A(2,6,9) 99.4217 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 108.1476 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 119.5482 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 104.846 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 119.5482 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 104.846 calculate D2E/DX2 analytically ! ! A21 A(6,9,14) 99.4217 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 108.1476 calculate D2E/DX2 analytically ! ! A23 A(10,9,14) 113.3733 calculate D2E/DX2 analytically ! ! A24 A(11,9,14) 110.9989 calculate D2E/DX2 analytically ! ! A25 A(2,13,16) 129.0504 calculate D2E/DX2 analytically ! ! A26 A(3,14,9) 106.1551 calculate D2E/DX2 analytically ! ! A27 A(3,14,15) 116.941 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 103.6814 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 109.6136 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 111.0455 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 109.2463 calculate D2E/DX2 analytically ! ! A32 A(13,16,14) 129.0504 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -75.0076 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,12) 162.3603 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 42.0771 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 107.1436 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,12) -15.4885 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,13) -135.7717 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,5) -177.8525 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,14) 0.0 calculate D2E/DX2 analytically ! ! D9 D(4,1,3,5) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,1,3,14) 177.8525 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,7) -161.4829 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,8) -39.5222 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,9) 70.4702 calculate D2E/DX2 analytically ! ! D14 D(12,2,6,7) -34.3274 calculate D2E/DX2 analytically ! ! D15 D(12,2,6,8) 87.6334 calculate D2E/DX2 analytically ! ! D16 D(12,2,6,9) -162.3742 calculate D2E/DX2 analytically ! ! D17 D(13,2,6,7) 86.4738 calculate D2E/DX2 analytically ! ! D18 D(13,2,6,8) -151.5655 calculate D2E/DX2 analytically ! ! D19 D(13,2,6,9) -41.573 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,16) -56.1571 calculate D2E/DX2 analytically ! ! D21 D(6,2,13,16) 57.4522 calculate D2E/DX2 analytically ! ! D22 D(12,2,13,16) 178.4697 calculate D2E/DX2 analytically ! ! D23 D(1,3,14,9) 75.0076 calculate D2E/DX2 analytically ! ! D24 D(1,3,14,15) -162.3603 calculate D2E/DX2 analytically ! ! D25 D(1,3,14,16) -42.0771 calculate D2E/DX2 analytically ! ! D26 D(5,3,14,9) -107.1436 calculate D2E/DX2 analytically ! ! D27 D(5,3,14,15) 15.4885 calculate D2E/DX2 analytically ! ! D28 D(5,3,14,16) 135.7717 calculate D2E/DX2 analytically ! ! D29 D(2,6,9,10) 123.8028 calculate D2E/DX2 analytically ! ! D30 D(2,6,9,11) -114.8207 calculate D2E/DX2 analytically ! ! D31 D(2,6,9,14) 0.0 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,10) 0.0 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) 121.3765 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,14) -123.8028 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) -121.3765 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) 0.0 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,14) 114.8207 calculate D2E/DX2 analytically ! ! D38 D(6,9,14,3) -70.4702 calculate D2E/DX2 analytically ! ! D39 D(6,9,14,15) 162.3742 calculate D2E/DX2 analytically ! ! D40 D(6,9,14,16) 41.573 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,3) 161.4829 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,15) 34.3274 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,16) -86.4738 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,3) 39.5222 calculate D2E/DX2 analytically ! ! D45 D(11,9,14,15) -87.6334 calculate D2E/DX2 analytically ! ! D46 D(11,9,14,16) 151.5655 calculate D2E/DX2 analytically ! ! D47 D(2,13,16,14) 0.0 calculate D2E/DX2 analytically ! ! D48 D(3,14,16,13) 56.1571 calculate D2E/DX2 analytically ! ! D49 D(9,14,16,13) -57.4522 calculate D2E/DX2 analytically ! ! D50 D(15,14,16,13) -178.4697 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.828940 -3.269743 0.488444 2 6 0 -1.277831 -3.314133 0.425200 3 6 0 -3.171577 -1.909027 0.475640 4 1 0 -3.497048 -4.102048 0.564595 5 1 0 -4.154492 -1.491137 0.540028 6 6 0 -0.710419 -2.803052 -1.746588 7 1 0 0.284451 -3.099153 -2.006313 8 1 0 -1.385972 -3.262391 -2.437628 9 6 0 -1.074715 -1.356325 -1.760201 10 1 0 -0.337534 -0.629061 -2.029555 11 1 0 -1.884152 -1.283969 -2.456245 12 1 0 -0.806928 -4.230743 0.713255 13 1 0 -0.974882 -2.536373 1.094686 14 6 0 -1.826164 -1.136536 0.404709 15 1 0 -1.846753 -0.101285 0.674399 16 1 0 -1.194018 -1.666118 1.086497 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553032 0.000000 3 C 1.403250 2.358631 0.000000 4 H 1.070000 2.359060 2.218825 0.000000 5 H 2.218825 3.407591 1.070000 2.692525 0.000000 6 C 3.114690 2.302134 3.434367 3.846330 4.337207 7 H 3.993259 2.898136 4.418214 4.681357 5.364120 8 H 3.262531 2.865337 3.675202 3.764972 4.434916 9 C 3.434367 2.941130 3.114690 4.337207 3.846330 10 H 4.418214 3.757604 3.993259 5.364120 4.681357 11 H 3.675202 3.576578 3.262531 4.434916 3.764972 12 H 2.250020 1.070000 3.322407 2.697295 4.329161 13 H 2.083960 1.070000 2.366907 3.015568 3.392651 14 C 2.358631 2.245666 1.553032 3.407591 2.359060 15 H 3.322407 3.272333 2.250020 4.329161 2.697295 16 H 2.366907 1.777721 2.083960 3.392651 3.015568 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.732915 0.000000 9 C 1.491950 2.223814 2.046674 0.000000 10 H 2.223814 2.547304 2.863594 1.070000 0.000000 11 H 2.046674 2.863594 2.040265 1.070000 1.732915 12 H 2.845777 3.141283 3.346800 3.801575 4.551423 13 H 2.865990 3.393941 3.629510 3.090770 3.715499 14 C 2.941130 3.757604 3.576578 2.302134 2.898136 15 H 3.801575 4.551423 4.459778 2.845777 3.141283 16 H 3.090770 3.715499 3.873551 2.865990 3.393941 11 12 13 14 15 11 H 0.000000 12 H 4.459778 0.000000 13 H 3.873551 1.744875 0.000000 14 C 2.865337 3.272333 1.777721 0.000000 15 H 3.346800 4.258541 2.620392 1.070000 0.000000 16 H 3.629510 2.620392 0.897459 1.070000 1.744875 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978478 1.140383 0.701625 2 6 0 0.427407 0.632467 1.122833 3 6 0 -0.978478 1.140383 -0.701625 4 1 0 -1.770245 1.460458 1.346263 5 1 0 -1.770245 1.460458 -1.346263 6 6 0 0.427407 -1.638612 0.745975 7 1 0 1.200893 -2.156470 1.273652 8 1 0 -0.511333 -2.072783 1.020133 9 6 0 0.427407 -1.638612 -0.745975 10 1 0 1.200893 -2.156470 -1.273652 11 1 0 -0.511333 -2.072783 -1.020133 12 1 0 0.732603 0.829544 2.129270 13 1 0 1.090069 1.133827 0.448729 14 6 0 0.427407 0.632467 -1.122833 15 1 0 0.732603 0.829544 -2.129270 16 1 0 1.090069 1.133827 -0.448729 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9470282 2.8636541 2.2733188 Standard basis: VSTO-6G (5D, 7F) There are 17 symmetry adapted basis functions of A' symmetry. There are 17 symmetry adapted basis functions of A" symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.4648865610 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 17 17 NBsUse= 34 1.00D-04 NBFU= 17 17 Simple Huckel Guess. Initial guess orbital symmetries: Occupied (A') (A') (A') (A") (A") (A") (A') (A') (A') (A') (A") (A') (A') (A") (A") (A') (A") Virtual (A') (A") (A") (A') (A") (A') (A") (A') (A") (A") (A") (A') (A') (A') (A") (A") (A") The electronic state of the initial guess is 1-A'. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. Fock symm off for IB=2 I1= 1 I= 18 J= 14 Cut=1.00D-07 Err=2.40D-03 Fock matrix is not symmetric: symmetry in diagonalization turned off. SCF Done: E(RAM1) = 0.368794533263 A.U. after 13 cycles Convg = 0.8835D-08 -V/T = 1.0174 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=803485. There are 27 degrees of freedom in the 1st order CPHF. IDoFFX=4. LinEq1: Iter= 0 NonCon= 24 RMS=1.50D-02 Max=1.08D-01 AX will form 24 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 24 RMS=2.95D-03 Max=3.92D-02 LinEq1: Iter= 2 NonCon= 24 RMS=7.78D-04 Max=1.03D-02 LinEq1: Iter= 3 NonCon= 24 RMS=1.46D-04 Max=1.17D-03 LinEq1: Iter= 4 NonCon= 24 RMS=2.21D-05 Max=1.65D-04 LinEq1: Iter= 5 NonCon= 10 RMS=3.31D-06 Max=2.31D-05 LinEq1: Iter= 6 NonCon= 0 RMS=6.13D-07 Max=6.29D-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 -- -1.34544 -1.16588 -0.98270 -0.95093 -0.81204 Alpha occ. eigenvalues -- -0.69421 -0.60785 -0.56463 -0.54197 -0.50033 Alpha occ. eigenvalues -- -0.46367 -0.44920 -0.43109 -0.42832 -0.37969 Alpha occ. eigenvalues -- -0.32835 -0.31267 Alpha virt. eigenvalues -- 0.00188 0.01618 0.07799 0.15156 0.15496 Alpha virt. eigenvalues -- 0.15830 0.16324 0.17627 0.18060 0.18402 Alpha virt. eigenvalues -- 0.19004 0.19115 0.19232 0.19607 0.20394 Alpha virt. eigenvalues -- 0.20706 0.22351 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.178524 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.187965 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.178524 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.857773 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.857773 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.163509 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.903059 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.922180 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.163509 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.903059 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.922180 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.922298 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.864692 0.000000 0.000000 0.000000 14 C 0.000000 4.187965 0.000000 0.000000 15 H 0.000000 0.000000 0.922298 0.000000 16 H 0.000000 0.000000 0.000000 0.864692 Mulliken atomic charges: 1 1 C -0.178524 2 C -0.187965 3 C -0.178524 4 H 0.142227 5 H 0.142227 6 C -0.163509 7 H 0.096941 8 H 0.077820 9 C -0.163509 10 H 0.096941 11 H 0.077820 12 H 0.077702 13 H 0.135308 14 C -0.187965 15 H 0.077702 16 H 0.135308 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.036297 2 C 0.025045 3 C -0.036297 6 C 0.011252 9 C 0.011252 14 C 0.025045 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.178524 2 C -0.187965 3 C -0.178524 4 H 0.142227 5 H 0.142227 6 C -0.163509 7 H 0.096941 8 H 0.077820 9 C -0.163509 10 H 0.096941 11 H 0.077820 12 H 0.077702 13 H 0.135308 14 C -0.187965 15 H 0.077702 16 H 0.135308 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.036297 2 C 0.025045 3 C -0.036297 4 H 0.000000 5 H 0.000000 6 C 0.011252 7 H 0.000000 8 H 0.000000 9 C 0.011252 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.025045 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= 0.1921 Y= 0.0048 Z= 0.0000 Tot= 0.1921 N-N= 1.394648865610D+02 E-N=-2.351323626061D+02 KE=-2.114185286756D+01 Exact polarizability: 0.000 0.000 0.000 0.000 0.000 0.000 Approx polarizability: 34.911 -13.419 76.849 0.000 0.000 54.281 Calling FoFJK, ICntrl= 100147 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.071270811 0.058835453 -0.013693411 2 6 -0.081643913 -0.102313466 -0.057705398 3 6 0.090694621 -0.018302355 -0.012967577 4 1 -0.001824553 -0.010311915 -0.003345022 5 1 -0.006475245 0.008157385 -0.003518810 6 6 -0.028896789 0.064668963 0.053965460 7 1 0.023672160 -0.006032748 0.018747324 8 1 -0.023825088 -0.031412448 0.000938631 9 6 0.004932145 -0.069675941 0.055229587 10 1 0.017909132 0.016853975 0.018531970 11 1 -0.035863543 0.016395888 0.000488776 12 1 0.008011581 -0.023753915 -0.013367091 13 1 0.058629491 -0.050525968 0.015408423 14 6 -0.120101485 0.050413153 -0.059142489 15 1 -0.004132730 0.024474808 -0.013820902 16 1 0.027643404 0.072529131 0.014250528 ------------------------------------------------------------------- Cartesian Forces: Max 0.120101485 RMS 0.044149777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.106202270 RMS 0.024689665 Search for a saddle point. Step number 1 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- -0.08544 -0.01335 0.00074 0.00457 0.01066 Eigenvalues --- 0.01298 0.01407 0.01584 0.02031 0.02260 Eigenvalues --- 0.02801 0.03050 0.03064 0.03610 0.03749 Eigenvalues --- 0.04058 0.04289 0.04435 0.04676 0.05191 Eigenvalues --- 0.05642 0.05865 0.08135 0.08479 0.09058 Eigenvalues --- 0.09706 0.16827 0.19024 0.21541 0.22373 Eigenvalues --- 0.33222 0.33939 0.35819 0.38611 0.38781 Eigenvalues --- 0.40007 0.40631 0.40952 0.41339 0.42263 Eigenvalues --- 0.44768 0.61856 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R1 R8 1 0.64053 0.64053 -0.17234 -0.16843 -0.16843 R2 D35 D33 D28 D6 1 0.10132 -0.08257 0.08257 0.06152 -0.06152 RFO step: Lambda0=2.072047097D-02 Lambda=-1.68884111D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.309 Iteration 1 RMS(Cart)= 0.04099364 RMS(Int)= 0.00124700 Iteration 2 RMS(Cart)= 0.00116525 RMS(Int)= 0.00072531 Iteration 3 RMS(Cart)= 0.00000098 RMS(Int)= 0.00072531 ClnCor: largest displacement from symmetrization is 2.22D-01 for atom 15. Exceeds limit of 1.00D-01 so symmetrization was rejected. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93481 -0.06521 0.00000 -0.08087 -0.08156 2.85324 R2 2.65176 0.01276 0.00000 0.01996 0.02031 2.67207 R3 2.02201 0.00892 0.00000 0.00687 0.00687 2.02888 R4 4.35040 -0.07305 0.00000 -0.09687 -0.09748 4.25293 R5 2.02201 0.02028 0.00000 0.01118 0.01118 2.03319 R6 2.02201 0.05642 0.00000 0.02956 0.02897 2.05097 R7 2.02201 0.00892 0.00000 0.00793 0.00793 2.02994 R8 2.93481 -0.06521 0.00000 -0.10250 -0.10160 2.83321 R9 2.02201 0.01913 0.00000 0.01023 0.01023 2.03223 R10 2.02201 0.02792 0.00000 0.01552 0.01552 2.03753 R11 2.81938 -0.01497 0.00000 -0.05582 -0.05665 2.76273 R12 2.02201 0.01913 0.00000 0.00860 0.00860 2.03061 R13 2.02201 0.02792 0.00000 0.01473 0.01473 2.03674 R14 4.35040 -0.07305 0.00000 0.16724 0.16755 4.51795 R15 1.69595 0.10620 0.00000 0.08644 0.08688 1.78283 R16 2.02201 0.02028 0.00000 0.00766 0.00766 2.02967 R17 2.02201 0.05642 0.00000 0.02490 0.02606 2.04807 A1 1.84545 0.02858 0.00000 0.02192 0.02203 1.86749 A2 2.21967 -0.01946 0.00000 -0.00670 -0.00681 2.21286 A3 2.21738 -0.00871 0.00000 -0.01468 -0.01481 2.20258 A4 1.85276 -0.02902 0.00000 -0.01678 -0.01558 1.83717 A5 2.04101 0.02573 0.00000 0.02056 0.02026 2.06127 A6 1.80958 0.00054 0.00000 0.00413 0.00310 1.81269 A7 1.91312 0.00752 0.00000 -0.02077 -0.02125 1.89187 A8 1.93811 -0.01370 0.00000 0.01111 0.01093 1.94904 A9 1.90671 0.00630 0.00000 0.00350 0.00410 1.91081 A10 2.21738 -0.00871 0.00000 -0.01790 -0.01874 2.19864 A11 1.84545 0.02858 0.00000 0.02510 0.02667 1.87213 A12 2.21967 -0.01946 0.00000 -0.00676 -0.00758 2.21210 A13 1.97874 -0.01815 0.00000 -0.03637 -0.03657 1.94217 A14 1.93730 -0.01804 0.00000 -0.03538 -0.03545 1.90185 A15 1.73524 0.02070 0.00000 0.03223 0.03127 1.76651 A16 1.88753 0.01097 0.00000 0.01531 0.01388 1.90141 A17 2.08651 0.00917 0.00000 0.01104 0.01182 2.09833 A18 1.82991 -0.00627 0.00000 0.01204 0.01274 1.84265 A19 2.08651 0.00917 0.00000 0.02443 0.02437 2.11088 A20 1.82991 -0.00627 0.00000 0.01570 0.01555 1.84546 A21 1.73524 0.02070 0.00000 0.00210 0.00197 1.73721 A22 1.88753 0.01097 0.00000 0.01741 0.01611 1.90364 A23 1.97874 -0.01815 0.00000 -0.02757 -0.02738 1.95136 A24 1.93730 -0.01804 0.00000 -0.03517 -0.03540 1.90189 A25 2.25235 -0.01225 0.00000 0.01657 0.01571 2.26806 A26 1.85276 -0.02902 0.00000 -0.05766 -0.05788 1.79487 A27 2.04101 0.02573 0.00000 0.04451 0.04372 2.08473 A28 1.80958 0.00054 0.00000 0.03117 0.02842 1.83800 A29 1.91312 0.00752 0.00000 0.01322 0.01370 1.92682 A30 1.93811 -0.01370 0.00000 -0.05983 -0.05895 1.87916 A31 1.90671 0.00630 0.00000 0.02170 0.02015 1.92686 A32 2.25235 -0.01225 0.00000 -0.02784 -0.02669 2.22567 D1 -1.30913 0.02288 0.00000 -0.01916 -0.01999 -1.32912 D2 2.83372 0.01874 0.00000 0.00744 0.00674 2.84046 D3 0.73438 -0.00449 0.00000 -0.01190 -0.01292 0.72146 D4 1.87001 0.01182 0.00000 -0.03400 -0.03413 1.83588 D5 -0.27032 0.00767 0.00000 -0.00739 -0.00740 -0.27773 D6 -2.36966 -0.01556 0.00000 -0.02673 -0.02706 -2.39673 D7 -3.10411 -0.01073 0.00000 -0.03298 -0.03222 -3.13633 D8 0.00000 0.00000 0.00000 -0.02103 -0.02069 -0.02069 D9 0.00000 0.00000 0.00000 -0.01794 -0.01797 -0.01797 D10 3.10411 0.01073 0.00000 -0.00599 -0.00644 3.09767 D11 -2.81841 -0.01501 0.00000 0.00911 0.00809 -2.81032 D12 -0.68979 -0.02729 0.00000 -0.02364 -0.02355 -0.71335 D13 1.22994 -0.03029 0.00000 -0.00627 -0.00679 1.22315 D14 -0.59913 0.00221 0.00000 0.01019 0.00975 -0.58937 D15 1.52949 -0.01007 0.00000 -0.02257 -0.02189 1.50760 D16 -2.83396 -0.01307 0.00000 -0.00519 -0.00513 -2.83909 D17 1.50925 0.00622 0.00000 0.00801 0.00776 1.51701 D18 -2.64532 -0.00606 0.00000 -0.02475 -0.02388 -2.66920 D19 -0.72559 -0.00905 0.00000 -0.00737 -0.00712 -0.73270 D20 -0.98013 0.03425 0.00000 0.04671 0.04625 -0.93388 D21 1.00273 -0.00496 0.00000 0.03431 0.03460 1.03733 D22 3.11488 -0.00018 0.00000 0.01781 0.01774 3.13262 D23 1.30913 -0.02288 0.00000 -0.04724 -0.04609 1.26304 D24 -2.83372 -0.01874 0.00000 -0.04567 -0.04616 -2.87988 D25 -0.73438 0.00449 0.00000 0.03025 0.03128 -0.70310 D26 -1.87001 -0.01182 0.00000 -0.03559 -0.03476 -1.90476 D27 0.27032 -0.00767 0.00000 -0.03402 -0.03483 0.23550 D28 2.36966 0.01556 0.00000 0.04190 0.04262 2.41228 D29 2.16077 -0.00163 0.00000 -0.02560 -0.02602 2.13474 D30 -2.00400 0.01373 0.00000 0.02644 0.02647 -1.97753 D31 0.00000 0.00000 0.00000 -0.00593 -0.00632 -0.00632 D32 0.00000 0.00000 0.00000 -0.01075 -0.01086 -0.01086 D33 2.11842 0.01536 0.00000 0.04129 0.04163 2.16005 D34 -2.16077 0.00163 0.00000 0.00892 0.00884 -2.15192 D35 -2.11842 -0.01536 0.00000 -0.04820 -0.04851 -2.16693 D36 0.00000 0.00000 0.00000 0.00384 0.00397 0.00397 D37 2.00400 -0.01373 0.00000 -0.02853 -0.02881 1.97518 D38 -1.22994 0.03029 0.00000 0.03622 0.03506 -1.19488 D39 2.83396 0.01307 0.00000 0.01127 0.01136 2.84532 D40 0.72559 0.00905 0.00000 0.01395 0.01518 0.74076 D41 2.81841 0.01501 0.00000 0.02013 0.01910 2.83751 D42 0.59913 -0.00221 0.00000 -0.00483 -0.00460 0.59453 D43 -1.50925 -0.00622 0.00000 -0.00215 -0.00078 -1.51003 D44 0.68979 0.02729 0.00000 0.04362 0.04215 0.73194 D45 -1.52949 0.01007 0.00000 0.01866 0.01845 -1.51104 D46 2.64532 0.00606 0.00000 0.02135 0.02227 2.66759 D47 0.00000 0.00000 0.00000 0.00743 0.00713 0.00713 D48 0.98013 -0.03425 0.00000 -0.05630 -0.05679 0.92333 D49 -1.00273 0.00496 0.00000 0.01991 0.02004 -0.98269 D50 -3.11488 0.00018 0.00000 0.02733 0.02766 -3.08722 Item Value Threshold Converged? Maximum Force 0.106202 0.000450 NO RMS Force 0.024690 0.000300 NO Maximum Displacement 0.146627 0.001800 NO RMS Displacement 0.040947 0.001200 NO Predicted change in Energy=-4.323455D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.780575 -3.255519 0.449856 2 6 0 -1.272920 -3.318120 0.397270 3 6 0 -3.136970 -1.887363 0.472679 4 1 0 -3.457732 -4.087850 0.487003 5 1 0 -4.136579 -1.496332 0.514804 6 6 0 -0.732499 -2.807333 -1.726884 7 1 0 0.264052 -3.133747 -1.965322 8 1 0 -1.428419 -3.292948 -2.392026 9 6 0 -1.072165 -1.386107 -1.772767 10 1 0 -0.334341 -0.649808 -2.033814 11 1 0 -1.904992 -1.306386 -2.452242 12 1 0 -0.794936 -4.246857 0.655294 13 1 0 -0.956291 -2.543759 1.088681 14 6 0 -1.863786 -1.095694 0.464399 15 1 0 -1.888788 -0.052857 0.720251 16 1 0 -1.190033 -1.630415 1.123742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509870 0.000000 3 C 1.413997 2.351049 0.000000 4 H 1.073638 2.318176 2.223788 0.000000 5 H 2.222094 3.396067 1.074197 2.679099 0.000000 6 C 3.022198 2.250552 3.386134 3.737367 4.281547 7 H 3.888144 2.824555 4.366264 4.558057 5.310150 8 H 3.147384 2.793740 3.619579 3.610927 4.360232 9 C 3.369483 2.912394 3.091392 4.254046 3.825671 10 H 4.352287 3.729743 3.958381 5.284905 4.655005 11 H 3.603878 3.544898 3.226525 4.334363 3.717448 12 H 2.228838 1.075917 3.329516 2.672843 4.330323 13 H 2.059784 1.085329 2.359168 3.000574 3.397156 14 C 2.346392 2.300610 1.499268 3.390306 2.308384 15 H 3.335482 3.338495 2.232636 4.335569 2.679252 16 H 2.371689 1.839288 2.068929 3.403951 3.011796 6 7 8 9 10 6 C 0.000000 7 H 1.075412 0.000000 8 H 1.078212 1.752678 0.000000 9 C 1.461973 2.208347 2.036282 0.000000 10 H 2.215322 2.555917 2.882969 1.074553 0.000000 11 H 2.038069 2.877687 2.043814 1.077794 1.753031 12 H 2.784043 3.037778 3.255366 3.762476 4.514666 13 H 2.836716 3.341295 3.591589 3.088927 3.704571 14 C 3.001873 3.819017 3.629964 2.390798 2.962952 15 H 3.861685 4.619405 4.516237 2.942714 3.218312 16 H 3.117779 3.730507 3.896341 2.909183 3.415254 11 12 13 14 15 11 H 0.000000 12 H 4.419883 0.000000 13 H 3.869012 1.764767 0.000000 14 C 2.924531 3.332973 1.819387 0.000000 15 H 3.411203 4.334785 2.685123 1.074055 0.000000 16 H 3.661123 2.687250 0.943431 1.083791 1.771934 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Omega: Change in point group or standard orientation. Old FWG=CS [X(C6H10)] New FWG=C01 [X(C6H10)] 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 -1.323141 0.766986 0.487386 2 6 0 -0.374842 1.133950 -0.628756 3 6 0 -1.415407 -0.643896 0.504346 4 1 0 -1.848812 1.444598 1.133303 5 1 0 -2.013694 -1.229052 1.177803 6 6 0 1.681098 0.684644 0.168878 7 1 0 2.439088 1.200436 -0.393191 8 1 0 1.733972 0.999441 1.198755 9 6 0 1.658661 -0.776692 0.205720 10 1 0 2.387770 -1.354241 -0.332334 11 1 0 1.698430 -1.043440 1.249226 12 1 0 -0.384985 2.147453 -0.989736 13 1 0 -0.648311 0.460037 -1.434357 14 6 0 -0.555661 -1.159470 -0.610475 15 1 0 -0.664687 -2.177935 -0.933640 16 1 0 -0.723015 -0.480423 -1.438419 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8911690 2.9375047 2.3029494 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 139.7664072490 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.325523165845 A.U. after 20 cycles Convg = 0.2341D-08 -V/T = 1.0154 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 0.062389813 0.047548564 -0.010970171 2 6 -0.074348468 -0.086280396 -0.039352526 3 6 0.076824792 -0.011051284 -0.008935872 4 1 -0.002254856 -0.008023275 -0.004732955 5 1 -0.005975450 0.006033711 -0.004459363 6 6 -0.022824060 0.059806281 0.035531522 7 1 0.019098039 -0.005468187 0.019744108 8 1 -0.019313834 -0.028757811 0.005535997 9 6 0.006815437 -0.061965071 0.034054024 10 1 0.014312497 0.014421379 0.019736722 11 1 -0.030695451 0.017205177 0.004793870 12 1 0.006455005 -0.018823535 -0.014047128 13 1 0.053942505 -0.043361002 0.003188590 14 6 -0.105675239 0.035136934 -0.034746563 15 1 -0.003190010 0.019757552 -0.014552870 16 1 0.024439280 0.063820962 0.009212615 ------------------------------------------------------------------- Cartesian Forces: Max 0.105675239 RMS 0.037063338 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.089477592 RMS 0.020667784 Search for a saddle point. Step number 2 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 ITU= 0 0 Eigenvalues --- -0.09346 -0.01004 0.00074 0.00457 0.01066 Eigenvalues --- 0.01298 0.01405 0.01587 0.02030 0.02258 Eigenvalues --- 0.02798 0.03049 0.03062 0.03613 0.03746 Eigenvalues --- 0.04075 0.04286 0.04429 0.04724 0.05198 Eigenvalues --- 0.05639 0.05948 0.08128 0.08497 0.09056 Eigenvalues --- 0.09718 0.16818 0.18876 0.21537 0.22741 Eigenvalues --- 0.33214 0.33946 0.35808 0.38611 0.38781 Eigenvalues --- 0.40007 0.40630 0.40951 0.41333 0.42263 Eigenvalues --- 0.44767 0.61734 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.66944 -0.59631 0.17681 0.16819 0.16702 R2 D35 D33 D28 D48 1 -0.10575 0.09169 -0.08993 -0.06962 0.06931 RFO step: Lambda0=7.248071341D-03 Lambda=-1.38793672D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.337 Iteration 1 RMS(Cart)= 0.04446253 RMS(Int)= 0.00134391 Iteration 2 RMS(Cart)= 0.00122888 RMS(Int)= 0.00080165 Iteration 3 RMS(Cart)= 0.00000113 RMS(Int)= 0.00080165 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00080165 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85324 -0.05534 0.00000 -0.09812 -0.09717 2.75607 R2 2.67207 0.01263 0.00000 0.01788 0.01816 2.69023 R3 2.02888 0.00748 0.00000 0.00795 0.00795 2.03683 R4 4.25293 -0.06054 0.00000 0.13712 0.13744 4.39036 R5 2.03319 0.01575 0.00000 0.00640 0.00640 2.03959 R6 2.05097 0.04364 0.00000 0.02117 0.02237 2.07335 R7 2.02994 0.00758 0.00000 0.00693 0.00693 2.03686 R8 2.83321 -0.05375 0.00000 -0.07546 -0.07623 2.75698 R9 2.03223 0.01498 0.00000 0.00768 0.00768 2.03991 R10 2.03753 0.02200 0.00000 0.01305 0.01305 2.05058 R11 2.76273 -0.01557 0.00000 -0.05320 -0.05396 2.70877 R12 2.03061 0.01491 0.00000 0.00931 0.00931 2.03992 R13 2.03674 0.02197 0.00000 0.01386 0.01386 2.05060 R14 4.51795 -0.05649 0.00000 -0.13263 -0.13326 4.38470 R15 1.78283 0.08948 0.00000 0.08694 0.08741 1.87024 R16 2.02967 0.01579 0.00000 0.01005 0.01005 2.03972 R17 2.04807 0.04448 0.00000 0.02564 0.02502 2.07309 A1 1.86749 0.02398 0.00000 0.02552 0.02715 1.89463 A2 2.21286 -0.01549 0.00000 -0.00601 -0.00686 2.20600 A3 2.20258 -0.00829 0.00000 -0.01922 -0.02008 2.18249 A4 1.83717 -0.02437 0.00000 -0.05944 -0.05962 1.77756 A5 2.06127 0.02201 0.00000 0.04516 0.04410 2.10537 A6 1.81269 0.00193 0.00000 0.03472 0.03174 1.84443 A7 1.89187 0.00494 0.00000 0.01221 0.01285 1.90472 A8 1.94904 -0.01328 0.00000 -0.06483 -0.06396 1.88508 A9 1.91081 0.00612 0.00000 0.02296 0.02113 1.93194 A10 2.19864 -0.00865 0.00000 -0.01586 -0.01592 2.18272 A11 1.87213 0.02464 0.00000 0.02205 0.02203 1.89416 A12 2.21210 -0.01576 0.00000 -0.00578 -0.00584 2.20626 A13 1.94217 -0.01726 0.00000 -0.03140 -0.03122 1.91095 A14 1.90185 -0.01730 0.00000 -0.04170 -0.04194 1.85991 A15 1.76651 0.01681 0.00000 0.00289 0.00288 1.76939 A16 1.90141 0.00868 0.00000 0.01674 0.01500 1.91641 A17 2.09833 0.00916 0.00000 0.02564 0.02545 2.12377 A18 1.84265 -0.00242 0.00000 0.02139 0.02114 1.86379 A19 2.11088 0.00859 0.00000 0.01198 0.01271 2.12360 A20 1.84546 -0.00286 0.00000 0.01748 0.01820 1.86366 A21 1.73721 0.01775 0.00000 0.03386 0.03294 1.77015 A22 1.90364 0.00903 0.00000 0.01444 0.01258 1.91622 A23 1.95136 -0.01707 0.00000 -0.04059 -0.04080 1.91056 A24 1.90189 -0.01802 0.00000 -0.04158 -0.04175 1.86014 A25 2.26806 -0.01066 0.00000 -0.02897 -0.02781 2.24025 A26 1.79487 -0.02620 0.00000 -0.01779 -0.01657 1.77830 A27 2.08473 0.02221 0.00000 0.02079 0.02040 2.10513 A28 1.83800 0.00077 0.00000 0.00748 0.00640 1.84440 A29 1.92682 0.00576 0.00000 -0.02294 -0.02337 1.90345 A30 1.87916 -0.01267 0.00000 0.00777 0.00748 1.88664 A31 1.92686 0.00510 0.00000 0.00410 0.00465 1.93152 A32 2.22567 -0.00939 0.00000 0.01555 0.01454 2.24021 D1 -1.32912 0.01767 0.00000 0.04748 0.04639 -1.28273 D2 2.84046 0.01634 0.00000 0.04949 0.05009 2.89055 D3 0.72146 -0.00658 0.00000 -0.03486 -0.03609 0.68537 D4 1.83588 0.00869 0.00000 0.03460 0.03380 1.86968 D5 -0.27773 0.00736 0.00000 0.03661 0.03750 -0.24023 D6 -2.39673 -0.01556 0.00000 -0.04774 -0.04868 -2.44540 D7 -3.13633 -0.00890 0.00000 0.00549 0.00590 -3.13044 D8 -0.02069 0.00010 0.00000 0.02167 0.02125 0.00056 D9 -0.01797 -0.00012 0.00000 0.01850 0.01849 0.00052 D10 3.09767 0.00888 0.00000 0.03468 0.03385 3.13152 D11 -2.81032 -0.01253 0.00000 -0.02227 -0.02120 -2.83152 D12 -0.71335 -0.02376 0.00000 -0.04818 -0.04650 -0.75985 D13 1.22315 -0.02494 0.00000 -0.03746 -0.03618 1.18697 D14 -0.58937 0.00181 0.00000 0.00250 0.00220 -0.58718 D15 1.50760 -0.00941 0.00000 -0.02341 -0.02311 1.48450 D16 -2.83909 -0.01060 0.00000 -0.01268 -0.01278 -2.85187 D17 1.51701 0.00441 0.00000 -0.00126 -0.00282 1.51419 D18 -2.66920 -0.00682 0.00000 -0.02717 -0.02812 -2.69732 D19 -0.73270 -0.00800 0.00000 -0.01645 -0.01780 -0.75050 D20 -0.93388 0.03052 0.00000 0.06100 0.06149 -0.87238 D21 1.03733 -0.00254 0.00000 -0.01767 -0.01800 1.01933 D22 3.13262 -0.00078 0.00000 -0.02856 -0.02906 3.10356 D23 1.26304 -0.01755 0.00000 0.02012 0.02090 1.28394 D24 -2.87988 -0.01734 0.00000 -0.01133 -0.01065 -2.89053 D25 -0.70310 0.00635 0.00000 0.01586 0.01694 -0.68616 D26 -1.90476 -0.00832 0.00000 0.03628 0.03633 -1.86843 D27 0.23550 -0.00811 0.00000 0.00482 0.00479 0.24028 D28 2.41228 0.01558 0.00000 0.03201 0.03238 2.44465 D29 2.13474 -0.00322 0.00000 -0.01172 -0.01169 2.12306 D30 -1.97753 0.01314 0.00000 0.03339 0.03369 -1.94385 D31 -0.00632 -0.00053 0.00000 0.00644 0.00686 0.00054 D32 -0.01086 -0.00006 0.00000 0.01130 0.01142 0.00056 D33 2.16005 0.01630 0.00000 0.05641 0.05679 2.21684 D34 -2.15192 0.00263 0.00000 0.02947 0.02997 -2.12196 D35 -2.16693 -0.01635 0.00000 -0.04890 -0.04933 -2.21627 D36 0.00397 0.00001 0.00000 -0.00378 -0.00396 0.00001 D37 1.97518 -0.01366 0.00000 -0.03073 -0.03079 1.94440 D38 -1.19488 0.02405 0.00000 0.00596 0.00655 -1.18833 D39 2.84532 0.01082 0.00000 0.00578 0.00571 2.85104 D40 0.74076 0.00906 0.00000 0.00950 0.00922 0.74998 D41 2.83751 0.01136 0.00000 -0.00860 -0.00740 2.83011 D42 0.59453 -0.00187 0.00000 -0.00877 -0.00824 0.58629 D43 -1.51003 -0.00363 0.00000 -0.00505 -0.00473 -1.51477 D44 0.73194 0.02298 0.00000 0.02697 0.02679 0.75873 D45 -1.51104 0.00976 0.00000 0.02679 0.02595 -1.48509 D46 2.66759 0.00800 0.00000 0.03051 0.02946 2.69704 D47 0.00713 -0.00026 0.00000 -0.00668 -0.00641 0.00071 D48 0.92333 -0.03104 0.00000 -0.05218 -0.05163 0.87171 D49 -0.98269 0.00314 0.00000 -0.03855 -0.03878 -1.02147 D50 -3.08722 0.00097 0.00000 -0.01782 -0.01765 -3.10487 Item Value Threshold Converged? Maximum Force 0.089478 0.000450 NO RMS Force 0.020668 0.000300 NO Maximum Displacement 0.158397 0.001800 NO RMS Displacement 0.044395 0.001200 NO Predicted change in Energy=-4.177994D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.738871 -3.258581 0.442719 2 6 0 -1.284780 -3.370906 0.451472 3 6 0 -3.086517 -1.878134 0.429685 4 1 0 -3.443398 -4.074206 0.454894 5 1 0 -4.093274 -1.493134 0.430984 6 6 0 -0.747712 -2.781218 -1.730605 7 1 0 0.253311 -3.115192 -1.957933 8 1 0 -1.459578 -3.289700 -2.372614 9 6 0 -1.098613 -1.391464 -1.742497 10 1 0 -0.375166 -0.626215 -1.979759 11 1 0 -1.963934 -1.292380 -2.389727 12 1 0 -0.807120 -4.308306 0.692349 13 1 0 -0.929763 -2.572986 1.115599 14 6 0 -1.858305 -1.090753 0.429172 15 1 0 -1.882265 -0.034727 0.651159 16 1 0 -1.170991 -1.613195 1.106027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.458449 0.000000 3 C 1.423609 2.339893 0.000000 4 H 1.077845 2.270302 2.225024 0.000000 5 H 2.225163 3.378474 1.077862 2.661737 0.000000 6 C 2.985954 2.323281 3.309444 3.703369 4.186216 7 H 3.838860 2.869904 4.287830 4.517421 5.218314 8 H 3.092516 2.830656 3.534449 3.542004 4.245488 9 C 3.309341 2.960802 2.984457 4.186125 3.701668 10 H 4.287756 3.777778 3.837205 5.218258 4.515258 11 H 3.534010 3.585239 3.090693 4.244907 3.539887 12 H 2.212668 1.079305 3.342212 2.657282 4.335011 13 H 2.048335 1.097168 2.367464 3.001425 3.412122 14 C 2.339884 2.351282 1.458929 3.378487 2.270903 15 H 3.342223 3.395136 2.213012 4.335094 2.657816 16 H 2.367598 1.879079 2.048626 3.412386 3.001639 6 7 8 9 10 6 C 0.000000 7 H 1.079475 0.000000 8 H 1.085118 1.770989 0.000000 9 C 1.433418 2.201216 2.032397 0.000000 10 H 2.201114 2.567191 2.902487 1.079479 0.000000 11 H 2.032308 2.902631 2.060086 1.085129 1.770885 12 H 2.864652 3.093869 3.295035 3.810696 4.569960 13 H 2.859612 3.337702 3.600280 3.097292 3.698478 14 C 2.959007 3.775652 3.583902 2.320282 2.866783 15 H 3.808309 4.566981 4.462815 2.860846 3.089164 16 H 3.096760 3.697632 3.872324 2.858057 3.336096 11 12 13 14 15 11 H 0.000000 12 H 4.464664 0.000000 13 H 3.872567 1.790396 0.000000 14 C 2.828075 3.395129 1.878932 0.000000 15 H 3.291709 4.406939 2.750586 1.079371 0.000000 16 H 3.598885 2.750846 0.989688 1.097031 1.790077 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 -1.320885 0.710450 0.494481 2 6 0 -0.489532 1.175852 -0.609750 3 6 0 -1.319049 -0.713158 0.494172 4 1 0 -1.860100 1.328565 1.193717 5 1 0 -1.856957 -1.333170 1.192760 6 6 0 1.648094 0.717802 0.176621 7 1 0 2.369951 1.285075 -0.391172 8 1 0 1.669312 1.030953 1.215355 9 6 0 1.648427 -0.715616 0.176269 10 1 0 2.370950 -1.282115 -0.391459 11 1 0 1.669780 -1.029133 1.214901 12 1 0 -0.533711 2.203697 -0.936068 13 1 0 -0.696984 0.494813 -1.444572 14 6 0 -0.485474 -1.175426 -0.610335 15 1 0 -0.526715 -2.203236 -0.937364 16 1 0 -0.695018 -0.494873 -1.444850 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8300872 3.0482114 2.3494867 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.2613763196 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.283670725459 A.U. after 14 cycles Convg = 0.8098D-08 -V/T = 1.0134 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 0.048744840 0.032678692 -0.007161715 2 6 -0.063263064 -0.069009077 -0.016297283 3 6 0.058706965 -0.005714127 -0.006837665 4 1 -0.002738325 -0.006123419 -0.005598485 5 1 -0.005238624 0.003994780 -0.005699169 6 6 -0.017292065 0.052132587 0.014951159 7 1 0.015223129 -0.004827522 0.020694953 8 1 -0.014798477 -0.026477106 0.009144133 9 6 0.009463494 -0.053843173 0.015924145 10 1 0.011042235 0.011820468 0.020540109 11 1 -0.025631486 0.016423993 0.008762164 12 1 0.005306084 -0.014757127 -0.014676385 13 1 0.047805794 -0.039339808 -0.000253191 14 6 -0.088615208 0.030638814 -0.017352860 15 1 -0.002283841 0.015215020 -0.014942737 16 1 0.023568550 0.057187005 -0.001197173 ------------------------------------------------------------------- Cartesian Forces: Max 0.088615208 RMS 0.030184927 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.076624570 RMS 0.016842273 Search for a saddle point. Step number 3 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 ITU= 0 0 0 Eigenvalues --- -0.10589 -0.00957 0.00074 0.00457 0.01066 Eigenvalues --- 0.01298 0.01392 0.01596 0.02028 0.02244 Eigenvalues --- 0.02790 0.03053 0.03059 0.03584 0.03740 Eigenvalues --- 0.04029 0.04280 0.04414 0.04725 0.05206 Eigenvalues --- 0.05630 0.06106 0.08112 0.08579 0.09050 Eigenvalues --- 0.09824 0.16797 0.18229 0.21538 0.24336 Eigenvalues --- 0.33193 0.33874 0.35779 0.38611 0.38780 Eigenvalues --- 0.40013 0.40630 0.40950 0.41296 0.42263 Eigenvalues --- 0.44773 0.61516 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.62869 -0.61244 0.18190 0.15754 0.15527 R2 D35 D33 D48 D20 1 -0.11228 0.10979 -0.10944 0.08109 -0.07999 RFO step: Lambda0=2.813016760D-04 Lambda=-1.09467148D-01. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.352 Iteration 1 RMS(Cart)= 0.04826927 RMS(Int)= 0.00140403 Iteration 2 RMS(Cart)= 0.00148356 RMS(Int)= 0.00073154 Iteration 3 RMS(Cart)= 0.00000096 RMS(Int)= 0.00073153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.75607 -0.03896 0.00000 -0.05076 -0.05000 2.70607 R2 2.69023 0.01520 0.00000 0.00943 0.00939 2.69962 R3 2.03683 0.00636 0.00000 0.00722 0.00722 2.04405 R4 4.39036 -0.04338 0.00000 0.08971 0.09015 4.48052 R5 2.03959 0.01189 0.00000 0.00442 0.00442 2.04401 R6 2.07335 0.03425 0.00000 0.01720 0.01835 2.09169 R7 2.03686 0.00631 0.00000 0.00604 0.00604 2.04290 R8 2.75698 -0.03921 0.00000 -0.03443 -0.03522 2.72176 R9 2.03991 0.01125 0.00000 0.00600 0.00600 2.04591 R10 2.05058 0.01671 0.00000 0.01046 0.01046 2.06104 R11 2.70877 -0.01375 0.00000 -0.03129 -0.03178 2.67699 R12 2.03992 0.01127 0.00000 0.00796 0.00796 2.04788 R13 2.05060 0.01671 0.00000 0.01148 0.01148 2.06207 R14 4.38470 -0.04343 0.00000 -0.20687 -0.20752 4.17717 R15 1.87024 0.07662 0.00000 0.09827 0.09876 1.96900 R16 2.03972 0.01186 0.00000 0.00813 0.00813 2.04785 R17 2.07309 0.03434 0.00000 0.01995 0.01944 2.09253 A1 1.89463 0.01971 0.00000 0.02437 0.02567 1.92031 A2 2.20600 -0.01175 0.00000 -0.00842 -0.00911 2.19690 A3 2.18249 -0.00788 0.00000 -0.01583 -0.01652 2.16598 A4 1.77756 -0.02135 0.00000 -0.05626 -0.05629 1.72126 A5 2.10537 0.01829 0.00000 0.03814 0.03696 2.14232 A6 1.84443 0.00217 0.00000 0.02987 0.02715 1.87158 A7 1.90472 0.00351 0.00000 0.01431 0.01484 1.91956 A8 1.88508 -0.01268 0.00000 -0.06582 -0.06498 1.82010 A9 1.93194 0.00498 0.00000 0.02147 0.01986 1.95179 A10 2.18272 -0.00791 0.00000 -0.01161 -0.01158 2.17113 A11 1.89416 0.01980 0.00000 0.01937 0.01921 1.91336 A12 2.20626 -0.01181 0.00000 -0.00760 -0.00758 2.19868 A13 1.91095 -0.01623 0.00000 -0.02896 -0.02882 1.88214 A14 1.85991 -0.01715 0.00000 -0.04233 -0.04254 1.81737 A15 1.76939 0.01448 0.00000 0.00135 0.00155 1.77093 A16 1.91641 0.00682 0.00000 0.01578 0.01419 1.93061 A17 2.12377 0.00820 0.00000 0.02236 0.02196 2.14573 A18 1.86379 0.00029 0.00000 0.02076 0.02046 1.88424 A19 2.12360 0.00820 0.00000 0.00947 0.01000 2.13360 A20 1.86366 0.00030 0.00000 0.01814 0.01886 1.88251 A21 1.77015 0.01446 0.00000 0.03373 0.03287 1.80302 A22 1.91622 0.00682 0.00000 0.01263 0.01089 1.92712 A23 1.91056 -0.01623 0.00000 -0.04011 -0.04020 1.87036 A24 1.86014 -0.01714 0.00000 -0.04128 -0.04139 1.81875 A25 2.24025 -0.00787 0.00000 -0.02855 -0.02731 2.21295 A26 1.77830 -0.02129 0.00000 -0.00778 -0.00668 1.77162 A27 2.10513 0.01825 0.00000 0.01369 0.01324 2.11837 A28 1.84440 0.00221 0.00000 0.00529 0.00449 1.84889 A29 1.90345 0.00351 0.00000 -0.02782 -0.02804 1.87542 A30 1.88664 -0.01272 0.00000 0.01041 0.00979 1.89643 A31 1.93152 0.00501 0.00000 0.00617 0.00677 1.93829 A32 2.24021 -0.00788 0.00000 0.01339 0.01254 2.25274 D1 -1.28273 0.01344 0.00000 0.04939 0.04850 -1.23423 D2 2.89055 0.01532 0.00000 0.05373 0.05421 2.94476 D3 0.68537 -0.00806 0.00000 -0.03441 -0.03540 0.64997 D4 1.86968 0.00585 0.00000 0.03686 0.03613 1.90581 D5 -0.24023 0.00772 0.00000 0.04120 0.04185 -0.19838 D6 -2.44540 -0.01566 0.00000 -0.04694 -0.04777 -2.49317 D7 -3.13044 -0.00743 0.00000 0.00802 0.00810 -3.12234 D8 0.00056 0.00001 0.00000 0.02303 0.02247 0.02303 D9 0.00052 0.00001 0.00000 0.02039 0.02025 0.02077 D10 3.13152 0.00745 0.00000 0.03540 0.03462 -3.11705 D11 -2.83152 -0.00917 0.00000 -0.02339 -0.02225 -2.85377 D12 -0.75985 -0.01943 0.00000 -0.04406 -0.04241 -0.80226 D13 1.18697 -0.01906 0.00000 -0.03491 -0.03351 1.15346 D14 -0.58718 0.00147 0.00000 -0.00456 -0.00483 -0.59201 D15 1.48450 -0.00879 0.00000 -0.02523 -0.02500 1.45950 D16 -2.85187 -0.00841 0.00000 -0.01608 -0.01610 -2.86797 D17 1.51419 0.00200 0.00000 -0.00936 -0.01081 1.50339 D18 -2.69732 -0.00826 0.00000 -0.03003 -0.03097 -2.72829 D19 -0.75050 -0.00788 0.00000 -0.02088 -0.02207 -0.77257 D20 -0.87238 0.02706 0.00000 0.05536 0.05558 -0.81680 D21 1.01933 -0.00115 0.00000 -0.02157 -0.02202 0.99732 D22 3.10356 -0.00178 0.00000 -0.03214 -0.03267 3.07089 D23 1.28394 -0.01345 0.00000 0.02320 0.02353 1.30746 D24 -2.89053 -0.01530 0.00000 -0.01130 -0.01074 -2.90127 D25 -0.68616 0.00809 0.00000 0.01303 0.01390 -0.67227 D26 -1.86843 -0.00585 0.00000 0.03844 0.03816 -1.83028 D27 0.24028 -0.00770 0.00000 0.00394 0.00389 0.24418 D28 2.44465 0.01569 0.00000 0.02827 0.02852 2.47318 D29 2.12306 -0.00419 0.00000 -0.01037 -0.01037 2.11268 D30 -1.94385 0.01288 0.00000 0.03400 0.03423 -1.90962 D31 0.00054 0.00001 0.00000 0.00839 0.00879 0.00933 D32 0.00056 0.00000 0.00000 0.01314 0.01322 0.01379 D33 2.21684 0.01707 0.00000 0.05750 0.05783 2.27467 D34 -2.12196 0.00420 0.00000 0.03189 0.03239 -2.08957 D35 -2.21627 -0.01706 0.00000 -0.04932 -0.04972 -2.26599 D36 0.00001 0.00000 0.00000 -0.00495 -0.00512 -0.00511 D37 1.94440 -0.01287 0.00000 -0.03056 -0.03055 1.91384 D38 -1.18833 0.01906 0.00000 0.00308 0.00342 -1.18490 D39 2.85104 0.00842 0.00000 0.00669 0.00651 2.85754 D40 0.74998 0.00786 0.00000 0.00925 0.00892 0.75891 D41 2.83011 0.00919 0.00000 -0.00710 -0.00611 2.82400 D42 0.58629 -0.00146 0.00000 -0.00350 -0.00302 0.58327 D43 -1.51477 -0.00201 0.00000 -0.00093 -0.00060 -1.51537 D44 0.75873 0.01944 0.00000 0.02262 0.02233 0.78106 D45 -1.48509 0.00879 0.00000 0.02623 0.02542 -1.45967 D46 2.69704 0.00823 0.00000 0.02879 0.02783 2.72488 D47 0.00071 0.00000 0.00000 -0.00472 -0.00456 -0.00385 D48 0.87171 -0.02703 0.00000 -0.04541 -0.04481 0.82690 D49 -1.02147 0.00116 0.00000 -0.04317 -0.04325 -1.06472 D50 -3.10487 0.00178 0.00000 -0.01929 -0.01904 -3.12391 Item Value Threshold Converged? Maximum Force 0.076625 0.000450 NO RMS Force 0.016842 0.000300 NO Maximum Displacement 0.176571 0.001800 NO RMS Displacement 0.048992 0.001200 NO Predicted change in Energy=-3.615061D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.711440 -3.263516 0.435055 2 6 0 -1.289595 -3.422694 0.495196 3 6 0 -3.046518 -1.875819 0.381662 4 1 0 -3.439121 -4.063787 0.428530 5 1 0 -4.056719 -1.492328 0.348272 6 6 0 -0.763510 -2.757368 -1.718885 7 1 0 0.242022 -3.094564 -1.936443 8 1 0 -1.488780 -3.288995 -2.336041 9 6 0 -1.129094 -1.388943 -1.696124 10 1 0 -0.420170 -0.597437 -1.909035 11 1 0 -2.025368 -1.271775 -2.307425 12 1 0 -0.815744 -4.368839 0.719308 13 1 0 -0.894471 -2.604532 1.127384 14 6 0 -1.841429 -1.087052 0.374527 15 1 0 -1.864971 -0.019233 0.557722 16 1 0 -1.142064 -1.594215 1.067221 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.431991 0.000000 3 C 1.428576 2.343607 0.000000 4 H 1.081664 2.244083 2.223407 0.000000 5 H 2.225851 3.377111 1.081058 2.645802 0.000000 6 C 2.947893 2.370987 3.225143 3.671105 4.088849 7 H 3.791502 2.892471 4.203980 4.481440 5.125061 8 H 3.028947 2.841383 3.436499 3.470877 4.126482 9 C 3.249580 2.993959 2.868930 4.123733 3.572287 10 H 4.225240 3.810289 3.712042 5.156923 4.372728 11 H 3.458168 3.608670 2.939185 4.156859 3.350784 12 H 2.212736 1.081643 3.362366 2.657013 4.349242 13 H 2.053035 1.106876 2.391324 3.015472 3.441486 14 C 2.344691 2.402979 1.440293 3.378829 2.252209 15 H 3.355135 3.452321 2.207706 4.342011 2.649083 16 H 2.376792 1.921540 2.043585 3.432665 3.003745 6 7 8 9 10 6 C 0.000000 7 H 1.082649 0.000000 8 H 1.090654 1.786941 0.000000 9 C 1.416601 2.201557 2.036926 0.000000 10 H 2.195300 2.583581 2.927242 1.083691 0.000000 11 H 2.036087 2.932788 2.087564 1.091203 1.786086 12 H 2.923072 3.129802 3.309714 3.848673 4.613907 13 H 2.853376 3.304358 3.580085 3.083002 3.670590 14 C 2.886907 3.702898 3.509999 2.210465 2.733926 15 H 3.727403 4.485302 4.382548 2.738146 2.916618 16 H 3.042797 3.631631 3.817681 2.770990 3.220683 11 12 13 14 15 11 H 0.000000 12 H 4.496233 0.000000 13 H 3.853970 1.812596 0.000000 14 C 2.694591 3.455580 1.940688 0.000000 15 H 3.131079 4.477283 2.819602 1.083676 0.000000 16 H 3.503203 2.815328 1.041951 1.107317 1.806309 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 -1.345560 0.621949 0.494611 2 6 0 -0.615252 1.197613 -0.594360 3 6 0 -1.210681 -0.800132 0.476609 4 1 0 -1.918719 1.167467 1.232104 5 1 0 -1.681758 -1.467279 1.184907 6 6 0 1.582424 0.787646 0.195405 7 1 0 2.259984 1.416843 -0.367758 8 1 0 1.551414 1.096177 1.241050 9 6 0 1.635376 -0.627494 0.158934 10 1 0 2.370663 -1.163627 -0.429538 11 1 0 1.634724 -0.989062 1.188493 12 1 0 -0.716668 2.234986 -0.883361 13 1 0 -0.725913 0.516530 -1.459840 14 6 0 -0.356803 -1.191335 -0.615315 15 1 0 -0.297897 -2.222256 -0.944079 16 1 0 -0.612847 -0.519265 -1.457285 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7754527 3.1802760 2.4075630 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 140.8233921240 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.247890440697 A.U. after 14 cycles Convg = 0.6013D-08 -V/T = 1.0117 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 0.034770669 0.028302763 -0.004811244 2 6 -0.049707742 -0.049395401 -0.008188035 3 6 0.044946148 -0.009947164 -0.004797835 4 1 -0.002375793 -0.004552841 -0.005408554 5 1 -0.004034202 0.002488275 -0.005632181 6 6 -0.013957866 0.036579465 0.008539192 7 1 0.012034596 -0.003489601 0.019550195 8 1 -0.010364250 -0.023335189 0.010506225 9 6 0.006829023 -0.039056424 0.009842474 10 1 0.008962338 0.008747262 0.018938153 11 1 -0.020076092 0.014644467 0.009913340 12 1 0.003411745 -0.011574192 -0.013826366 13 1 0.040293383 -0.036820483 -0.002117878 14 6 -0.069721818 0.025483922 -0.010625330 15 1 -0.002226687 0.011169480 -0.013999824 16 1 0.021216546 0.050755661 -0.007882333 ------------------------------------------------------------------- Cartesian Forces: Max 0.069721818 RMS 0.023904591 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.063915504 RMS 0.013624176 Search for a saddle point. Step number 4 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 ITU= 0 0 0 0 Eigenvalues --- -0.10475 -0.00067 0.00090 0.00465 0.01066 Eigenvalues --- 0.01298 0.01359 0.01555 0.02023 0.02254 Eigenvalues --- 0.02775 0.03037 0.03054 0.03573 0.03728 Eigenvalues --- 0.03911 0.04271 0.04391 0.04695 0.05206 Eigenvalues --- 0.05616 0.06127 0.08085 0.08618 0.09039 Eigenvalues --- 0.09754 0.16761 0.17931 0.21532 0.24867 Eigenvalues --- 0.33160 0.33761 0.35841 0.38611 0.38780 Eigenvalues --- 0.40013 0.40629 0.40948 0.41269 0.42263 Eigenvalues --- 0.44766 0.61470 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.68297 -0.57360 0.17810 0.15563 0.14745 R2 D35 D33 D28 D48 1 -0.11210 0.10209 -0.09913 -0.07622 0.07602 RFO step: Lambda0=1.272622220D-03 Lambda=-8.77911335D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.374 Iteration 1 RMS(Cart)= 0.05086252 RMS(Int)= 0.00169641 Iteration 2 RMS(Cart)= 0.00184916 RMS(Int)= 0.00077437 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00077437 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077437 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.70607 -0.02610 0.00000 -0.03009 -0.03095 2.67512 R2 2.69962 0.00893 0.00000 0.00886 0.00861 2.70823 R3 2.04405 0.00500 0.00000 0.00541 0.00541 2.04946 R4 4.48052 -0.03706 0.00000 -0.20914 -0.20963 4.27089 R5 2.04401 0.00875 0.00000 0.00671 0.00671 2.05072 R6 2.09169 0.02497 0.00000 0.01468 0.01440 2.10609 R7 2.04290 0.00483 0.00000 0.00642 0.00642 2.04932 R8 2.72176 -0.02713 0.00000 -0.05001 -0.04933 2.67243 R9 2.04591 0.00834 0.00000 0.00654 0.00654 2.05245 R10 2.06104 0.01232 0.00000 0.00930 0.00930 2.07034 R11 2.67699 -0.00697 0.00000 -0.03043 -0.03085 2.64614 R12 2.04788 0.00853 0.00000 0.00455 0.00455 2.05243 R13 2.06207 0.01251 0.00000 0.00805 0.00805 2.07012 R14 4.17717 -0.03744 0.00000 0.08820 0.08849 4.26567 R15 1.96900 0.06392 0.00000 0.08853 0.08920 2.05820 R16 2.04785 0.00869 0.00000 0.00299 0.00299 2.05084 R17 2.09253 0.02480 0.00000 0.01206 0.01315 2.10568 A1 1.92031 0.01623 0.00000 0.01689 0.01662 1.93693 A2 2.19690 -0.00919 0.00000 -0.00376 -0.00371 2.19318 A3 2.16598 -0.00705 0.00000 -0.01315 -0.01310 2.15288 A4 1.72126 -0.01711 0.00000 -0.01396 -0.01288 1.70838 A5 2.14232 0.01422 0.00000 0.01169 0.01101 2.15333 A6 1.87158 0.00150 0.00000 0.01137 0.01066 1.88223 A7 1.91956 0.00212 0.00000 -0.02716 -0.02737 1.89220 A8 1.82010 -0.01070 0.00000 0.00919 0.00845 1.82855 A9 1.95179 0.00359 0.00000 0.00572 0.00628 1.95807 A10 2.17113 -0.00696 0.00000 -0.01733 -0.01799 2.15315 A11 1.91336 0.01601 0.00000 0.02167 0.02291 1.93627 A12 2.19868 -0.00907 0.00000 -0.00440 -0.00507 2.19361 A13 1.88214 -0.01408 0.00000 -0.04655 -0.04691 1.83522 A14 1.81737 -0.01575 0.00000 -0.04912 -0.04915 1.76822 A15 1.77093 0.01199 0.00000 0.03952 0.03868 1.80961 A16 1.93061 0.00490 0.00000 0.00817 0.00576 1.93636 A17 2.14573 0.00689 0.00000 0.01280 0.01330 2.15903 A18 1.88424 0.00155 0.00000 0.02245 0.02332 1.90756 A19 2.13360 0.00739 0.00000 0.02593 0.02500 2.15860 A20 1.88251 0.00180 0.00000 0.02702 0.02666 1.90918 A21 1.80302 0.01074 0.00000 -0.00433 -0.00425 1.79877 A22 1.92712 0.00452 0.00000 0.01303 0.01093 1.93804 A23 1.87036 -0.01386 0.00000 -0.03031 -0.02971 1.84065 A24 1.81875 -0.01478 0.00000 -0.04809 -0.04831 1.77044 A25 2.21295 -0.00563 0.00000 0.00717 0.00627 2.21922 A26 1.77162 -0.01634 0.00000 -0.05175 -0.05173 1.71989 A27 2.11837 0.01451 0.00000 0.03640 0.03500 2.15337 A28 1.84889 0.00243 0.00000 0.03064 0.02795 1.87684 A29 1.87542 0.00201 0.00000 0.01006 0.01069 1.88611 A30 1.89643 -0.01179 0.00000 -0.06728 -0.06656 1.82988 A31 1.93829 0.00449 0.00000 0.02169 0.02004 1.95833 A32 2.25274 -0.00732 0.00000 -0.02294 -0.02206 2.23068 D1 -1.23423 0.00968 0.00000 -0.02211 -0.02226 -1.25650 D2 2.94476 0.01331 0.00000 0.01871 0.01831 2.96307 D3 0.64997 -0.00790 0.00000 -0.01448 -0.01530 0.63467 D4 1.90581 0.00351 0.00000 -0.04154 -0.04128 1.86453 D5 -0.19838 0.00714 0.00000 -0.00072 -0.00071 -0.19909 D6 -2.49317 -0.01407 0.00000 -0.03391 -0.03432 -2.52749 D7 -3.12234 -0.00618 0.00000 -0.04007 -0.03955 3.12130 D8 0.02303 -0.00021 0.00000 -0.02585 -0.02550 -0.00247 D9 0.02077 -0.00014 0.00000 -0.02107 -0.02106 -0.00029 D10 -3.11705 0.00583 0.00000 -0.00685 -0.00701 -3.12406 D11 -2.85377 -0.00699 0.00000 0.02941 0.02814 -2.82563 D12 -0.80226 -0.01553 0.00000 -0.00655 -0.00604 -0.80830 D13 1.15346 -0.01466 0.00000 0.01592 0.01568 1.16914 D14 -0.59201 0.00054 0.00000 0.02129 0.02061 -0.57140 D15 1.45950 -0.00799 0.00000 -0.01467 -0.01356 1.44594 D16 -2.86797 -0.00713 0.00000 0.00780 0.00816 -2.85981 D17 1.50339 -0.00024 0.00000 0.01954 0.01894 1.52233 D18 -2.72829 -0.00878 0.00000 -0.01642 -0.01523 -2.74352 D19 -0.77257 -0.00791 0.00000 0.00604 0.00648 -0.76609 D20 -0.81680 0.02271 0.00000 0.05614 0.05561 -0.76119 D21 0.99732 0.00028 0.00000 0.04816 0.04834 1.04566 D22 3.07089 -0.00175 0.00000 0.02419 0.02394 3.09483 D23 1.30746 -0.01056 0.00000 -0.04410 -0.04357 1.26389 D24 -2.90127 -0.01291 0.00000 -0.05215 -0.05282 -2.95409 D25 -0.67227 0.00804 0.00000 0.03971 0.04053 -0.63173 D26 -1.83028 -0.00448 0.00000 -0.02957 -0.02909 -1.85937 D27 0.24418 -0.00683 0.00000 -0.03761 -0.03835 0.20583 D28 2.47318 0.01412 0.00000 0.05424 0.05501 2.52819 D29 2.11268 -0.00408 0.00000 -0.05389 -0.05481 2.05787 D30 -1.90962 0.01164 0.00000 0.01941 0.01925 -1.89038 D31 0.00933 0.00045 0.00000 -0.02603 -0.02687 -0.01754 D32 0.01379 0.00015 0.00000 -0.03368 -0.03391 -0.02012 D33 2.27467 0.01586 0.00000 0.03962 0.04015 2.31482 D34 -2.08957 0.00468 0.00000 -0.00582 -0.00597 -2.09553 D35 -2.26599 -0.01595 0.00000 -0.08429 -0.08476 -2.35074 D36 -0.00511 -0.00024 0.00000 -0.01099 -0.01070 -0.01581 D37 1.91384 -0.01142 0.00000 -0.05643 -0.05682 1.85703 D38 -1.18490 0.01560 0.00000 0.04977 0.04811 -1.13679 D39 2.85754 0.00686 0.00000 0.03134 0.03109 2.88863 D40 0.75891 0.00695 0.00000 0.03736 0.03800 0.79691 D41 2.82400 0.00821 0.00000 0.03881 0.03766 2.86166 D42 0.58327 -0.00053 0.00000 0.02037 0.02063 0.60390 D43 -1.51537 -0.00044 0.00000 0.02640 0.02755 -1.48782 D44 0.78106 0.01623 0.00000 0.06029 0.05860 0.83967 D45 -1.45967 0.00749 0.00000 0.04186 0.04157 -1.41810 D46 2.72488 0.00758 0.00000 0.04789 0.04849 2.77337 D47 -0.00385 0.00030 0.00000 -0.01157 -0.01169 -0.01553 D48 0.82690 -0.02270 0.00000 -0.04701 -0.04741 0.77949 D49 -1.06472 -0.00041 0.00000 0.02563 0.02600 -1.03872 D50 -3.12391 0.00175 0.00000 0.04201 0.04236 -3.08155 Item Value Threshold Converged? Maximum Force 0.063916 0.000450 NO RMS Force 0.013624 0.000300 NO Maximum Displacement 0.187605 0.001800 NO RMS Displacement 0.051761 0.001200 NO Predicted change in Energy=-2.968802D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.672630 -3.251056 0.390366 2 6 0 -1.267563 -3.414672 0.444946 3 6 0 -3.027071 -1.862598 0.369636 4 1 0 -3.401401 -4.053138 0.348502 5 1 0 -4.050583 -1.509133 0.310273 6 6 0 -0.798470 -2.774043 -1.671041 7 1 0 0.198294 -3.157197 -1.869261 8 1 0 -1.552386 -3.332485 -2.236765 9 6 0 -1.124413 -1.412298 -1.684816 10 1 0 -0.404111 -0.622510 -1.877193 11 1 0 -2.037797 -1.262912 -2.270860 12 1 0 -0.784327 -4.368665 0.629397 13 1 0 -0.853801 -2.602339 1.086050 14 6 0 -1.873439 -1.045773 0.412800 15 1 0 -1.906937 0.026679 0.575621 16 1 0 -1.130338 -1.548953 1.073270 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.415614 0.000000 3 C 1.433134 2.347439 0.000000 4 H 1.084526 2.229396 2.222395 0.000000 5 H 2.222490 3.375561 1.084453 2.625806 0.000000 6 C 2.826555 2.260056 3.156225 3.534103 4.012710 7 H 3.654713 2.751469 4.134201 4.321919 5.051677 8 H 2.857165 2.698047 3.335954 3.259111 4.006620 9 C 3.175592 2.926753 2.836133 4.036471 3.542913 10 H 4.146957 3.732833 3.669601 5.070175 4.343716 11 H 3.381989 3.549498 2.882795 4.062737 3.282405 12 H 2.207233 1.085192 3.373092 2.650950 4.352837 13 H 2.052548 1.114495 2.404905 3.023089 3.466460 14 C 2.345737 2.445363 1.414189 3.373877 2.228266 15 H 3.371075 3.502680 2.206013 4.350852 2.650349 16 H 2.396283 1.973455 2.047209 3.457449 3.018539 6 7 8 9 10 6 C 0.000000 7 H 1.086111 0.000000 8 H 1.095578 1.797405 0.000000 9 C 1.400278 2.197327 2.043264 0.000000 10 H 2.197069 2.605301 2.965096 1.086097 0.000000 11 H 2.044317 2.957989 2.126010 1.095461 1.798338 12 H 2.799113 2.945588 3.143003 3.769794 4.523409 13 H 2.762987 3.185692 3.473073 3.027727 3.592040 14 C 2.912880 3.736039 3.514587 2.257294 2.753569 15 H 3.757690 4.532826 4.395362 2.791519 2.948937 16 H 3.023611 3.606965 3.783575 2.761476 3.176623 11 12 13 14 15 11 H 0.000000 12 H 4.430393 0.000000 13 H 3.803256 1.825724 0.000000 14 C 2.697442 3.503526 1.978845 0.000000 15 H 3.127719 4.536760 2.877736 1.085258 0.000000 16 H 3.476853 2.875330 1.089154 1.114276 1.825754 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 -1.253155 0.704130 0.475166 2 6 0 -0.496909 1.218388 -0.605387 3 6 0 -1.232622 -0.728850 0.479723 4 1 0 -1.770093 1.295400 1.223077 5 1 0 -1.732133 -1.330119 1.231390 6 6 0 1.558718 0.715058 0.187651 7 1 0 2.242806 1.337978 -0.381236 8 1 0 1.480769 1.063665 1.223357 9 6 0 1.586367 -0.684853 0.171473 10 1 0 2.282706 -1.266643 -0.425385 11 1 0 1.539095 -1.061406 1.199096 12 1 0 -0.505671 2.263886 -0.896076 13 1 0 -0.639753 0.538093 -1.476531 14 6 0 -0.465115 -1.226759 -0.598679 15 1 0 -0.450433 -2.272531 -0.888386 16 1 0 -0.630999 -0.551000 -1.468991 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7082886 3.3344043 2.4721764 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.4466871902 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.218249437328 A.U. after 14 cycles Convg = 0.4503D-08 -V/T = 1.0102 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 0.021095639 0.025778130 -0.003346038 2 6 -0.035908210 -0.041056604 -0.002341016 3 6 0.029760492 -0.013520867 -0.002600294 4 1 -0.001809399 -0.003106961 -0.005217976 5 1 -0.003136637 0.001671426 -0.005276949 6 6 -0.009026613 0.023143736 0.002474606 7 1 0.009657257 -0.001672725 0.017994860 8 1 -0.007293036 -0.018697804 0.010769341 9 6 0.002675904 -0.025166099 0.003643655 10 1 0.007429012 0.006029766 0.017671915 11 1 -0.015260595 0.013519283 0.010576434 12 1 0.001916603 -0.008605716 -0.012849764 13 1 0.036235855 -0.033989199 -0.007413971 14 6 -0.050016766 0.020133029 -0.002830971 15 1 -0.002265930 0.008248363 -0.013134018 16 1 0.015946423 0.047292243 -0.008119816 ------------------------------------------------------------------- Cartesian Forces: Max 0.050016766 RMS 0.018757092 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.055475684 RMS 0.010996774 Search for a saddle point. Step number 5 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 ITU= 0 0 0 0 0 Eigenvalues --- -0.10380 0.00026 0.00116 0.00457 0.01063 Eigenvalues --- 0.01194 0.01319 0.01525 0.02018 0.02257 Eigenvalues --- 0.02748 0.02994 0.03047 0.03485 0.03699 Eigenvalues --- 0.03714 0.04260 0.04358 0.04659 0.05216 Eigenvalues --- 0.05594 0.06059 0.08048 0.08689 0.09022 Eigenvalues --- 0.09729 0.16710 0.17204 0.21534 0.25930 Eigenvalues --- 0.33114 0.33565 0.35859 0.38610 0.38779 Eigenvalues --- 0.40017 0.40629 0.40946 0.41214 0.42263 Eigenvalues --- 0.44714 0.61366 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.68068 -0.60961 0.17519 0.14914 0.14433 R2 D33 D35 D48 D28 1 -0.11348 -0.08790 0.07945 0.06771 -0.06422 RFO step: Lambda0=3.009255706D-03 Lambda=-7.24791887D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.591 Iteration 1 RMS(Cart)= 0.04937955 RMS(Int)= 0.00186382 Iteration 2 RMS(Cart)= 0.00172980 RMS(Int)= 0.00129705 Iteration 3 RMS(Cart)= 0.00000153 RMS(Int)= 0.00129705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00129705 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.67512 -0.01426 0.00000 -0.03056 -0.03082 2.64430 R2 2.70823 0.00502 0.00000 -0.00018 -0.00058 2.70765 R3 2.04946 0.00372 0.00000 0.00909 0.00909 2.05854 R4 4.27089 -0.03025 0.00000 -0.01427 -0.01433 4.25655 R5 2.05072 0.00623 0.00000 0.00560 0.00560 2.05631 R6 2.10609 0.01829 0.00000 0.01274 0.01289 2.11898 R7 2.04932 0.00379 0.00000 0.00905 0.00905 2.05837 R8 2.67243 -0.01297 0.00000 -0.02323 -0.02328 2.64915 R9 2.05245 0.00617 0.00000 0.00700 0.00700 2.05945 R10 2.07034 0.00899 0.00000 0.01085 0.01085 2.08119 R11 2.64614 -0.00043 0.00000 -0.03223 -0.03226 2.61388 R12 2.05243 0.00618 0.00000 0.00699 0.00699 2.05941 R13 2.07012 0.00891 0.00000 0.01039 0.01039 2.08051 R14 4.26567 -0.03023 0.00000 -0.00794 -0.00790 4.25777 R15 2.05820 0.05548 0.00000 0.19225 0.19268 2.25089 R16 2.05084 0.00625 0.00000 0.00519 0.00519 2.05603 R17 2.10568 0.01810 0.00000 0.01218 0.01254 2.11821 A1 1.93693 0.01315 0.00000 0.03613 0.03615 1.97308 A2 2.19318 -0.00722 0.00000 -0.01353 -0.01371 2.17947 A3 2.15288 -0.00602 0.00000 -0.02312 -0.02326 2.12962 A4 1.70838 -0.01223 0.00000 -0.03400 -0.03283 1.67556 A5 2.15333 0.01089 0.00000 0.03182 0.02949 2.18282 A6 1.88223 0.00156 0.00000 0.03366 0.03129 1.91352 A7 1.89220 0.00087 0.00000 -0.02471 -0.02398 1.86821 A8 1.82855 -0.01038 0.00000 -0.06035 -0.06097 1.76758 A9 1.95807 0.00336 0.00000 0.02430 0.02180 1.97987 A10 2.15315 -0.00596 0.00000 -0.02264 -0.02289 2.13026 A11 1.93627 0.01287 0.00000 0.03482 0.03503 1.97130 A12 2.19361 -0.00699 0.00000 -0.01264 -0.01294 2.18067 A13 1.83522 -0.01204 0.00000 -0.06599 -0.06562 1.76961 A14 1.76822 -0.01311 0.00000 -0.07478 -0.07480 1.69342 A15 1.80961 0.00894 0.00000 0.02204 0.02176 1.83138 A16 1.93636 0.00312 0.00000 0.01990 0.01442 1.95078 A17 2.15903 0.00599 0.00000 0.02811 0.02749 2.18652 A18 1.90756 0.00213 0.00000 0.03838 0.03778 1.94534 A19 2.15860 0.00576 0.00000 0.02693 0.02637 2.18497 A20 1.90918 0.00213 0.00000 0.03933 0.03879 1.94797 A21 1.79877 0.00905 0.00000 0.02493 0.02476 1.82353 A22 1.93804 0.00317 0.00000 0.02079 0.01504 1.95308 A23 1.84065 -0.01176 0.00000 -0.06615 -0.06591 1.77474 A24 1.77044 -0.01331 0.00000 -0.07908 -0.07918 1.69125 A25 2.21922 -0.00489 0.00000 -0.01229 -0.01331 2.20591 A26 1.71989 -0.01246 0.00000 -0.03671 -0.03566 1.68422 A27 2.15337 0.01113 0.00000 0.03347 0.03102 2.18439 A28 1.87684 0.00143 0.00000 0.03331 0.03093 1.90776 A29 1.88611 0.00095 0.00000 -0.02297 -0.02216 1.86395 A30 1.82988 -0.01035 0.00000 -0.06242 -0.06295 1.76692 A31 1.95833 0.00344 0.00000 0.02560 0.02296 1.98129 A32 2.23068 -0.00550 0.00000 -0.01746 -0.01827 2.21241 D1 -1.25650 0.00784 0.00000 0.01784 0.01742 -1.23907 D2 2.96307 0.01120 0.00000 0.06171 0.06152 3.02459 D3 0.63467 -0.00769 0.00000 -0.05195 -0.05414 0.58053 D4 1.86453 0.00279 0.00000 -0.00997 -0.00968 1.85485 D5 -0.19909 0.00615 0.00000 0.03390 0.03441 -0.16468 D6 -2.52749 -0.01274 0.00000 -0.07977 -0.08125 -2.60874 D7 3.12130 -0.00507 0.00000 -0.02841 -0.02754 3.09375 D8 -0.00247 -0.00011 0.00000 -0.00091 -0.00083 -0.00330 D9 -0.00029 -0.00014 0.00000 -0.00147 -0.00142 -0.00171 D10 -3.12406 0.00483 0.00000 0.02604 0.02529 -3.09876 D11 -2.82563 -0.00669 0.00000 -0.02153 -0.02251 -2.84814 D12 -0.80830 -0.01269 0.00000 -0.05257 -0.05092 -0.85921 D13 1.16914 -0.01211 0.00000 -0.03032 -0.03032 1.13882 D14 -0.57140 -0.00045 0.00000 -0.01462 -0.01607 -0.58746 D15 1.44594 -0.00646 0.00000 -0.04565 -0.04448 1.40146 D16 -2.85981 -0.00588 0.00000 -0.02341 -0.02389 -2.88369 D17 1.52233 -0.00167 0.00000 -0.03094 -0.03226 1.49006 D18 -2.74352 -0.00768 0.00000 -0.06197 -0.06068 -2.80420 D19 -0.76609 -0.00710 0.00000 -0.03972 -0.04008 -0.80617 D20 -0.76119 0.01859 0.00000 0.09193 0.09133 -0.66986 D21 1.04566 0.00151 0.00000 0.04223 0.04068 1.08633 D22 3.09483 -0.00194 0.00000 -0.01089 -0.01292 3.08191 D23 1.26389 -0.00811 0.00000 -0.02187 -0.02135 1.24254 D24 -2.95409 -0.01135 0.00000 -0.06477 -0.06465 -3.01874 D25 -0.63173 0.00749 0.00000 0.05092 0.05314 -0.57859 D26 -1.85937 -0.00303 0.00000 0.00652 0.00637 -1.85300 D27 0.20583 -0.00627 0.00000 -0.03638 -0.03692 0.16890 D28 2.52819 0.01258 0.00000 0.07931 0.08087 2.60906 D29 2.05787 -0.00441 0.00000 -0.05181 -0.05236 2.00551 D30 -1.89038 0.00998 0.00000 0.06231 0.06282 -1.82755 D31 -0.01754 -0.00014 0.00000 -0.00118 -0.00118 -0.01872 D32 -0.02012 0.00012 0.00000 0.00029 0.00032 -0.01980 D33 2.31482 0.01451 0.00000 0.11441 0.11550 2.43032 D34 -2.09553 0.00439 0.00000 0.05092 0.05150 -2.04403 D35 -2.35074 -0.01436 0.00000 -0.11183 -0.11291 -2.46365 D36 -0.01581 0.00003 0.00000 0.00229 0.00228 -0.01353 D37 1.85703 -0.01009 0.00000 -0.06120 -0.06172 1.79530 D38 -1.13679 0.01224 0.00000 0.03444 0.03430 -1.10249 D39 2.88863 0.00581 0.00000 0.02661 0.02711 2.91574 D40 0.79691 0.00681 0.00000 0.04116 0.04171 0.83862 D41 2.86166 0.00677 0.00000 0.02488 0.02583 2.88749 D42 0.60390 0.00034 0.00000 0.01706 0.01863 0.62253 D43 -1.48782 0.00135 0.00000 0.03161 0.03323 -1.45459 D44 0.83967 0.01291 0.00000 0.05786 0.05594 0.89561 D45 -1.41810 0.00648 0.00000 0.05004 0.04874 -1.36935 D46 2.77337 0.00748 0.00000 0.06459 0.06334 2.83671 D47 -0.01553 0.00008 0.00000 -0.00051 -0.00044 -0.01597 D48 0.77949 -0.01889 0.00000 -0.09259 -0.09196 0.68753 D49 -1.03872 -0.00153 0.00000 -0.03921 -0.03761 -1.07634 D50 -3.08155 0.00174 0.00000 0.01229 0.01440 -3.06716 Item Value Threshold Converged? Maximum Force 0.055476 0.000450 NO RMS Force 0.010997 0.000300 NO Maximum Displacement 0.149561 0.001800 NO RMS Displacement 0.049016 0.001200 NO Predicted change in Energy=-3.609254D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.646350 -3.244541 0.373098 2 6 0 -1.264741 -3.454475 0.444775 3 6 0 -3.002643 -1.856860 0.353489 4 1 0 -3.392917 -4.033710 0.292480 5 1 0 -4.035995 -1.526658 0.255527 6 6 0 -0.813384 -2.770306 -1.653275 7 1 0 0.184921 -3.180824 -1.803460 8 1 0 -1.583373 -3.372952 -2.160068 9 6 0 -1.134153 -1.424867 -1.666139 10 1 0 -0.423733 -0.611216 -1.810798 11 1 0 -2.083618 -1.239398 -2.191716 12 1 0 -0.785421 -4.422722 0.574507 13 1 0 -0.790271 -2.637429 1.048653 14 6 0 -1.890182 -1.006015 0.414608 15 1 0 -1.934029 0.075851 0.521347 16 1 0 -1.091086 -1.484973 1.037895 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.399304 0.000000 3 C 1.432826 2.362417 0.000000 4 H 1.089334 2.210846 2.212400 0.000000 5 H 2.212704 3.381145 1.089241 2.588479 0.000000 6 C 2.773238 2.252471 3.107144 3.469315 3.946569 7 H 3.571773 2.689046 4.070120 4.233356 4.979139 8 H 2.750152 2.625525 3.260496 3.118660 3.906310 9 C 3.123530 2.931266 2.785098 3.967905 3.481932 10 H 4.079685 3.725457 3.589783 4.995328 4.261006 11 H 3.303867 3.539522 2.775597 3.961524 3.143771 12 H 2.211726 1.088154 3.398319 2.651397 4.365222 13 H 2.066395 1.121318 2.446861 3.048797 3.521020 14 C 2.363158 2.527260 1.401871 3.382317 2.213795 15 H 3.399174 3.594025 2.214833 4.366833 2.656494 16 H 2.440672 2.064192 2.064161 3.514275 3.047347 6 7 8 9 10 6 C 0.000000 7 H 1.089813 0.000000 8 H 1.101320 1.814097 0.000000 9 C 1.383207 2.200499 2.059320 0.000000 10 H 2.199616 2.640719 3.015616 1.089794 0.000000 11 H 2.060847 3.011004 2.191643 1.100961 1.815194 12 H 2.773855 2.852823 3.035893 3.758888 4.510884 13 H 2.705291 3.062814 3.386132 2.993101 3.523683 14 C 2.923757 3.735729 3.510766 2.253114 2.694210 15 H 3.753057 4.527760 4.382601 2.770749 2.862159 16 H 2.995262 3.546464 3.746168 2.705044 3.053500 11 12 13 14 15 11 H 0.000000 12 H 4.412579 0.000000 13 H 3.758620 1.847189 0.000000 14 C 2.623892 3.594433 2.067203 0.000000 15 H 3.018769 4.643198 2.991341 1.088003 0.000000 16 H 3.387597 2.989737 1.191117 1.120910 1.847578 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 -1.225218 0.706324 0.457966 2 6 0 -0.497216 1.257245 -0.602483 3 6 0 -1.208192 -0.726381 0.465578 4 1 0 -1.723425 1.282147 1.236983 5 1 0 -1.691091 -1.306091 1.251192 6 6 0 1.535635 0.706508 0.196159 7 1 0 2.182036 1.354875 -0.395009 8 1 0 1.389574 1.095477 1.216098 9 6 0 1.561865 -0.676367 0.180875 10 1 0 2.220835 -1.285213 -0.437765 11 1 0 1.445055 -1.095334 1.192278 12 1 0 -0.464584 2.315084 -0.855448 13 1 0 -0.569978 0.586510 -1.498125 14 6 0 -0.468785 -1.269841 -0.594220 15 1 0 -0.413836 -2.327817 -0.842048 16 1 0 -0.563121 -0.604568 -1.491411 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5980431 3.4541991 2.4969049 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.6818163789 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.182358818367 A.U. after 13 cycles Convg = 0.4036D-08 -V/T = 1.0086 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 0.017223081 0.014787217 -0.001207508 2 6 -0.028989435 -0.022825683 0.009351783 3 6 0.024176413 -0.002916625 -0.000533194 4 1 -0.000687610 -0.001524371 -0.004581789 5 1 -0.001168997 0.000952412 -0.004573832 6 6 -0.006239561 0.014478260 -0.007923320 7 1 0.006075800 0.000934341 0.015897142 8 1 -0.002879322 -0.012836619 0.010450901 9 6 0.001427513 -0.015990493 -0.006781533 10 1 0.005444534 0.002102375 0.015517244 11 1 -0.008690929 0.010270047 0.010411770 12 1 -0.000638579 -0.005055310 -0.010960021 13 1 0.027162561 -0.031040488 -0.011113131 14 6 -0.038576682 0.004599705 0.008780011 15 1 -0.002993965 0.003836179 -0.011157721 16 1 0.009355178 0.040229055 -0.011576802 ------------------------------------------------------------------- Cartesian Forces: Max 0.040229055 RMS 0.014363870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.041135787 RMS 0.007765476 Search for a saddle point. Step number 6 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10593 0.00035 0.00057 0.00454 0.01066 Eigenvalues --- 0.01301 0.01313 0.01557 0.02003 0.02287 Eigenvalues --- 0.02692 0.02932 0.03026 0.03573 0.03683 Eigenvalues --- 0.03876 0.04235 0.04288 0.04837 0.05214 Eigenvalues --- 0.05545 0.06557 0.07964 0.08648 0.08984 Eigenvalues --- 0.09393 0.16593 0.16776 0.21539 0.25335 Eigenvalues --- 0.32990 0.33594 0.35805 0.38610 0.38777 Eigenvalues --- 0.40028 0.40626 0.40939 0.41216 0.42262 Eigenvalues --- 0.44672 0.61307 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.67420 -0.60281 0.17910 0.16075 0.15098 R2 D33 D35 D48 D28 1 -0.11897 -0.09366 0.08496 0.07373 -0.06875 RFO step: Lambda0=1.021041725D-04 Lambda=-4.98902860D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.634 Iteration 1 RMS(Cart)= 0.05058700 RMS(Int)= 0.00170047 Iteration 2 RMS(Cart)= 0.00145280 RMS(Int)= 0.00105724 Iteration 3 RMS(Cart)= 0.00000131 RMS(Int)= 0.00105724 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00105724 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.64430 -0.01246 0.00000 -0.02841 -0.02864 2.61567 R2 2.70765 0.00467 0.00000 -0.00120 -0.00188 2.70577 R3 2.05854 0.00191 0.00000 0.00605 0.00605 2.06460 R4 4.25655 -0.01765 0.00000 -0.06258 -0.06237 4.19418 R5 2.05631 0.00291 0.00000 0.00346 0.00346 2.05978 R6 2.11898 0.00739 0.00000 -0.00205 -0.00200 2.11698 R7 2.05837 0.00181 0.00000 0.00632 0.00632 2.06469 R8 2.64915 -0.01477 0.00000 -0.04301 -0.04335 2.60581 R9 2.05945 0.00302 0.00000 0.00375 0.00375 2.06319 R10 2.08119 0.00423 0.00000 0.00444 0.00444 2.08563 R11 2.61388 -0.00134 0.00000 -0.00884 -0.00818 2.60571 R12 2.05941 0.00306 0.00000 0.00393 0.00393 2.06334 R13 2.08051 0.00425 0.00000 0.00446 0.00446 2.08498 R14 4.25777 -0.01764 0.00000 -0.07379 -0.07363 4.18414 R15 2.25089 0.04114 0.00000 0.20589 0.20590 2.45679 R16 2.05603 0.00284 0.00000 0.00404 0.00404 2.06006 R17 2.11821 0.00757 0.00000 -0.00176 -0.00179 2.11642 A1 1.97308 0.00841 0.00000 0.02881 0.02870 2.00178 A2 2.17947 -0.00469 0.00000 -0.01316 -0.01326 2.16621 A3 2.12962 -0.00387 0.00000 -0.01672 -0.01675 2.11287 A4 1.67556 -0.00729 0.00000 -0.01697 -0.01609 1.65947 A5 2.18282 0.00650 0.00000 0.01481 0.01287 2.19569 A6 1.91352 0.00129 0.00000 0.03732 0.03616 1.94968 A7 1.86821 -0.00028 0.00000 -0.02326 -0.02248 1.84573 A8 1.76758 -0.00825 0.00000 -0.06399 -0.06502 1.70256 A9 1.97987 0.00215 0.00000 0.01551 0.01307 1.99294 A10 2.13026 -0.00407 0.00000 -0.01790 -0.01788 2.11238 A11 1.97130 0.00898 0.00000 0.02997 0.02974 2.00105 A12 2.18067 -0.00507 0.00000 -0.01310 -0.01312 2.16755 A13 1.76961 -0.00892 0.00000 -0.05559 -0.05526 1.71435 A14 1.69342 -0.00966 0.00000 -0.05889 -0.05874 1.63468 A15 1.83138 0.00557 0.00000 0.01841 0.01814 1.84952 A16 1.95078 0.00152 0.00000 0.01850 0.01513 1.96591 A17 2.18652 0.00414 0.00000 0.01317 0.01270 2.19922 A18 1.94534 0.00207 0.00000 0.02855 0.02793 1.97327 A19 2.18497 0.00386 0.00000 0.01179 0.01139 2.19637 A20 1.94797 0.00217 0.00000 0.02895 0.02840 1.97637 A21 1.82353 0.00577 0.00000 0.01983 0.01950 1.84302 A22 1.95308 0.00152 0.00000 0.01826 0.01487 1.96796 A23 1.77474 -0.00861 0.00000 -0.05347 -0.05314 1.72160 A24 1.69125 -0.01003 0.00000 -0.06157 -0.06142 1.62983 A25 2.20591 -0.00402 0.00000 -0.02748 -0.02844 2.17747 A26 1.68422 -0.00713 0.00000 -0.01296 -0.01199 1.67223 A27 2.18439 0.00615 0.00000 0.01308 0.01121 2.19560 A28 1.90776 0.00171 0.00000 0.04025 0.03920 1.94697 A29 1.86395 -0.00023 0.00000 -0.02656 -0.02586 1.83809 A30 1.76692 -0.00845 0.00000 -0.06264 -0.06376 1.70316 A31 1.98129 0.00213 0.00000 0.01372 0.01124 1.99253 A32 2.21241 -0.00400 0.00000 -0.02513 -0.02634 2.18607 D1 -1.23907 0.00501 0.00000 0.02323 0.02328 -1.21579 D2 3.02459 0.00847 0.00000 0.06090 0.06028 3.08487 D3 0.58053 -0.00652 0.00000 -0.04515 -0.04722 0.53331 D4 1.85485 0.00136 0.00000 -0.00243 -0.00175 1.85309 D5 -0.16468 0.00482 0.00000 0.03523 0.03524 -0.12943 D6 -2.60874 -0.01018 0.00000 -0.07082 -0.07225 -2.68099 D7 3.09375 -0.00365 0.00000 -0.02440 -0.02381 3.06994 D8 -0.00330 -0.00003 0.00000 0.00010 0.00001 -0.00329 D9 -0.00171 -0.00007 0.00000 0.00038 0.00033 -0.00138 D10 -3.09876 0.00355 0.00000 0.02487 0.02415 -3.07461 D11 -2.84814 -0.00556 0.00000 -0.03724 -0.03768 -2.88582 D12 -0.85921 -0.00863 0.00000 -0.04660 -0.04544 -0.90465 D13 1.13882 -0.00836 0.00000 -0.03198 -0.03199 1.10683 D14 -0.58746 -0.00194 0.00000 -0.03798 -0.03915 -0.62661 D15 1.40146 -0.00501 0.00000 -0.04733 -0.04690 1.35456 D16 -2.88369 -0.00475 0.00000 -0.03271 -0.03345 -2.91714 D17 1.49006 -0.00345 0.00000 -0.05939 -0.06019 1.42987 D18 -2.80420 -0.00653 0.00000 -0.06875 -0.06795 -2.87215 D19 -0.80617 -0.00626 0.00000 -0.05413 -0.05450 -0.86067 D20 -0.66986 0.01339 0.00000 0.08200 0.08105 -0.58882 D21 1.08633 0.00245 0.00000 0.04786 0.04512 1.13145 D22 3.08191 -0.00166 0.00000 -0.00905 -0.01168 3.07023 D23 1.24254 -0.00519 0.00000 -0.02030 -0.02042 1.22212 D24 -3.01874 -0.00859 0.00000 -0.05982 -0.05921 -3.07795 D25 -0.57859 0.00637 0.00000 0.04405 0.04604 -0.53254 D26 -1.85300 -0.00149 0.00000 0.00512 0.00435 -1.84865 D27 0.16890 -0.00488 0.00000 -0.03440 -0.03444 0.13447 D28 2.60906 0.01007 0.00000 0.06948 0.07082 2.67987 D29 2.00551 -0.00442 0.00000 -0.05024 -0.05050 1.95501 D30 -1.82755 0.00761 0.00000 0.04797 0.04830 -1.77926 D31 -0.01872 -0.00027 0.00000 -0.00210 -0.00211 -0.02083 D32 -0.01980 0.00015 0.00000 0.00130 0.00131 -0.01849 D33 2.43032 0.01218 0.00000 0.09950 0.10011 2.53043 D34 -2.04403 0.00430 0.00000 0.04943 0.04970 -1.99433 D35 -2.46365 -0.01201 0.00000 -0.09789 -0.09849 -2.56214 D36 -0.01353 0.00002 0.00000 0.00031 0.00031 -0.01322 D37 1.79530 -0.00786 0.00000 -0.04976 -0.05010 1.74520 D38 -1.10249 0.00798 0.00000 0.02973 0.02983 -1.07265 D39 2.91574 0.00467 0.00000 0.03204 0.03277 2.94851 D40 0.83862 0.00623 0.00000 0.05572 0.05589 0.89451 D41 2.88749 0.00516 0.00000 0.03436 0.03496 2.92245 D42 0.62253 0.00185 0.00000 0.03666 0.03790 0.66042 D43 -1.45459 0.00342 0.00000 0.06035 0.06102 -1.39357 D44 0.89561 0.00833 0.00000 0.04460 0.04354 0.93915 D45 -1.36935 0.00502 0.00000 0.04691 0.04648 -1.32287 D46 2.83671 0.00658 0.00000 0.07059 0.06960 2.90631 D47 -0.01597 0.00015 0.00000 0.00031 0.00024 -0.01573 D48 0.68753 -0.01325 0.00000 -0.07949 -0.07866 0.60888 D49 -1.07634 -0.00256 0.00000 -0.05143 -0.04873 -1.12507 D50 -3.06716 0.00161 0.00000 0.00930 0.01183 -3.05533 Item Value Threshold Converged? Maximum Force 0.041136 0.000450 NO RMS Force 0.007765 0.000300 NO Maximum Displacement 0.155222 0.001800 NO RMS Displacement 0.050632 0.001200 NO Predicted change in Energy=-2.662447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.624621 -3.237512 0.362159 2 6 0 -1.264917 -3.486702 0.432738 3 6 0 -2.978194 -1.850184 0.340961 4 1 0 -3.385467 -4.014737 0.258838 5 1 0 -4.017457 -1.535612 0.219637 6 6 0 -0.826953 -2.770654 -1.621889 7 1 0 0.175302 -3.191541 -1.723654 8 1 0 -1.602942 -3.404708 -2.084382 9 6 0 -1.147960 -1.429704 -1.632795 10 1 0 -0.440394 -0.603660 -1.728658 11 1 0 -2.118415 -1.218300 -2.113257 12 1 0 -0.799885 -4.469556 0.508991 13 1 0 -0.723847 -2.678543 0.988706 14 6 0 -1.907706 -0.982881 0.398363 15 1 0 -1.969869 0.104267 0.449828 16 1 0 -1.053651 -1.421067 0.975337 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384151 0.000000 3 C 1.431832 2.371062 0.000000 4 H 1.092538 2.192213 2.204066 0.000000 5 H 2.203807 3.380627 1.092585 2.558712 0.000000 6 C 2.717722 2.219466 3.054159 3.410407 3.885339 7 H 3.491747 2.609861 4.000801 4.157765 4.908941 8 H 2.656567 2.541039 3.192202 3.006695 3.825167 9 C 3.070593 2.917421 2.724385 3.907315 3.417123 10 H 4.009930 3.696404 3.503937 4.925347 4.178488 11 H 3.234370 3.515139 2.676133 3.879732 3.024805 12 H 2.206616 1.089987 3.410920 2.637171 4.364003 13 H 2.077968 1.120258 2.487536 3.066324 3.570101 14 C 2.366145 2.585243 1.378933 3.375707 2.188265 15 H 3.406446 3.659551 2.201919 4.359655 2.633402 16 H 2.478590 2.146135 2.071338 3.560598 3.060776 6 7 8 9 10 6 C 0.000000 7 H 1.091795 0.000000 8 H 1.103668 1.826942 0.000000 9 C 1.378881 2.205300 2.076434 0.000000 10 H 2.203790 2.660119 3.053510 1.091873 0.000000 11 H 2.078249 3.050673 2.246536 1.103322 1.827964 12 H 2.725371 2.751184 2.916228 3.734850 4.481234 13 H 2.614254 2.903194 3.277804 2.934576 3.430678 14 C 2.906128 3.704060 3.481688 2.214152 2.611710 15 H 3.723364 4.493121 4.343934 2.714023 2.754316 16 H 2.935705 3.453905 3.687605 2.609851 2.890645 11 12 13 14 15 11 H 0.000000 12 H 4.380111 0.000000 13 H 3.701258 1.855704 0.000000 14 C 2.531415 3.660111 2.150651 0.000000 15 H 2.888020 4.721464 3.096287 1.090139 0.000000 16 H 3.273264 3.094376 1.300075 1.119962 1.855333 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 -1.212081 0.697162 0.431003 2 6 0 -0.489689 1.287167 -0.591698 3 6 0 -1.184525 -0.734402 0.434166 4 1 0 -1.714122 1.253017 1.226377 5 1 0 -1.663943 -1.305194 1.232975 6 6 0 1.496856 0.711008 0.213104 7 1 0 2.111443 1.375404 -0.397533 8 1 0 1.289833 1.125193 1.214940 9 6 0 1.528470 -0.667384 0.194500 10 1 0 2.162192 -1.283783 -0.446309 11 1 0 1.354827 -1.120210 1.185517 12 1 0 -0.428092 2.356374 -0.794367 13 1 0 -0.469036 0.644219 -1.508851 14 6 0 -0.445803 -1.297694 -0.584876 15 1 0 -0.348224 -2.364410 -0.787360 16 1 0 -0.454242 -0.655756 -1.502569 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5438713 3.6159196 2.5379166 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2784687674 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.155572453365 A.U. after 12 cycles Convg = 0.8949D-08 -V/T = 1.0073 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 0.005235022 0.009696762 0.000115029 2 6 -0.014600562 -0.013622696 0.012596307 3 6 0.005024250 -0.010281069 0.000262618 4 1 -0.000414634 -0.000701658 -0.003493420 5 1 -0.000864367 0.000217946 -0.003513078 6 6 -0.005110676 0.010920120 -0.010935155 7 1 0.003934006 0.002752316 0.012554421 8 1 -0.000076577 -0.008667518 0.007607475 9 6 0.001067358 -0.012409529 -0.010278617 10 1 0.004399113 -0.000496017 0.012190102 11 1 -0.004241912 0.007698313 0.007586013 12 1 -0.002060467 -0.003382973 -0.008430812 13 1 0.020502830 -0.027485020 -0.010224434 14 6 -0.015119287 0.009885968 0.013205975 15 1 -0.003156257 0.001968641 -0.008562873 16 1 0.005482158 0.033906413 -0.010679550 ------------------------------------------------------------------- Cartesian Forces: Max 0.033906413 RMS 0.010435340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.032106591 RMS 0.005292539 Search for a saddle point. Step number 7 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 ITU= 0 0 0 0 0 0 0 Eigenvalues --- -0.10611 0.00020 0.00034 0.00452 0.01059 Eigenvalues --- 0.01083 0.01300 0.01524 0.01984 0.02270 Eigenvalues --- 0.02621 0.02877 0.03001 0.03556 0.03653 Eigenvalues --- 0.03808 0.04191 0.04235 0.04696 0.05114 Eigenvalues --- 0.05496 0.06208 0.07886 0.08664 0.08940 Eigenvalues --- 0.09235 0.16363 0.16511 0.21557 0.25924 Eigenvalues --- 0.32850 0.33480 0.35735 0.38610 0.38775 Eigenvalues --- 0.40026 0.40623 0.40932 0.41194 0.42261 Eigenvalues --- 0.44654 0.61200 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.67097 -0.59920 0.18270 0.15624 0.14948 R2 D33 D35 D48 D28 1 -0.11918 -0.09987 0.09098 0.07775 -0.07338 RFO step: Lambda0=1.155290031D-05 Lambda=-3.59898343D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.609 Iteration 1 RMS(Cart)= 0.04800878 RMS(Int)= 0.00235737 Iteration 2 RMS(Cart)= 0.00172213 RMS(Int)= 0.00096012 Iteration 3 RMS(Cart)= 0.00000216 RMS(Int)= 0.00096011 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00096011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61567 -0.00162 0.00000 0.00665 0.00603 2.62170 R2 2.70577 0.00224 0.00000 -0.02438 -0.02539 2.68038 R3 2.06460 0.00112 0.00000 0.00494 0.00494 2.06953 R4 4.19418 -0.00820 0.00000 -0.05847 -0.05802 4.13616 R5 2.05978 0.00158 0.00000 0.00273 0.00273 2.06250 R6 2.11698 0.00378 0.00000 -0.01101 -0.01122 2.10576 R7 2.06469 0.00128 0.00000 0.00398 0.00398 2.06867 R8 2.60581 0.00378 0.00000 0.04491 0.04464 2.65045 R9 2.06319 0.00138 0.00000 0.00301 0.00301 2.06621 R10 2.08563 0.00185 0.00000 0.00138 0.00138 2.08701 R11 2.60571 -0.00297 0.00000 -0.00562 -0.00441 2.60129 R12 2.06334 0.00141 0.00000 0.00324 0.00324 2.06658 R13 2.08498 0.00190 0.00000 0.00165 0.00165 2.08663 R14 4.18414 -0.00784 0.00000 -0.07291 -0.07265 4.11149 R15 2.45679 0.03211 0.00000 0.21830 0.21811 2.67489 R16 2.06006 0.00174 0.00000 0.00188 0.00188 2.06194 R17 2.11642 0.00348 0.00000 -0.01187 -0.01187 2.10455 A1 2.00178 0.00533 0.00000 0.02332 0.02257 2.02435 A2 2.16621 -0.00284 0.00000 -0.01685 -0.01659 2.14962 A3 2.11287 -0.00267 0.00000 -0.00796 -0.00767 2.10521 A4 1.65947 -0.00267 0.00000 0.00971 0.01030 1.66977 A5 2.19569 0.00250 0.00000 -0.00588 -0.00707 2.18861 A6 1.94968 0.00200 0.00000 0.03951 0.03935 1.98904 A7 1.84573 -0.00042 0.00000 -0.02288 -0.02198 1.82375 A8 1.70256 -0.00769 0.00000 -0.07155 -0.07285 1.62970 A9 1.99294 0.00121 0.00000 0.01259 0.01039 2.00333 A10 2.11238 -0.00242 0.00000 -0.00461 -0.00450 2.10789 A11 2.00105 0.00447 0.00000 0.02111 0.02068 2.02173 A12 2.16755 -0.00223 0.00000 -0.01810 -0.01803 2.14952 A13 1.71435 -0.00622 0.00000 -0.05040 -0.05027 1.66408 A14 1.63468 -0.00668 0.00000 -0.04436 -0.04426 1.59042 A15 1.84952 0.00421 0.00000 0.01513 0.01494 1.86446 A16 1.96591 0.00081 0.00000 0.01441 0.01213 1.97804 A17 2.19922 0.00177 0.00000 -0.00085 -0.00137 2.19785 A18 1.97327 0.00187 0.00000 0.03048 0.02998 2.00325 A19 2.19637 0.00196 0.00000 -0.00135 -0.00169 2.19467 A20 1.97637 0.00163 0.00000 0.02945 0.02908 2.00545 A21 1.84302 0.00417 0.00000 0.02059 0.02017 1.86320 A22 1.96796 0.00078 0.00000 0.01419 0.01185 1.97981 A23 1.72160 -0.00638 0.00000 -0.05484 -0.05464 1.66695 A24 1.62983 -0.00636 0.00000 -0.04264 -0.04255 1.58728 A25 2.17747 -0.00223 0.00000 -0.02340 -0.02430 2.15317 A26 1.67223 -0.00348 0.00000 0.00613 0.00652 1.67876 A27 2.19560 0.00331 0.00000 -0.00647 -0.00778 2.18781 A28 1.94697 0.00123 0.00000 0.03279 0.03299 1.97995 A29 1.83809 -0.00021 0.00000 -0.01949 -0.01833 1.81976 A30 1.70316 -0.00733 0.00000 -0.06601 -0.06754 1.63562 A31 1.99253 0.00132 0.00000 0.01711 0.01532 2.00785 A32 2.18607 -0.00347 0.00000 -0.03585 -0.03654 2.14953 D1 -1.21579 0.00436 0.00000 0.03003 0.03047 -1.18532 D2 3.08487 0.00608 0.00000 0.05418 0.05338 3.13825 D3 0.53331 -0.00481 0.00000 -0.03736 -0.03874 0.49457 D4 1.85309 0.00146 0.00000 0.00651 0.00744 1.86053 D5 -0.12943 0.00318 0.00000 0.03066 0.03035 -0.09908 D6 -2.68099 -0.00772 0.00000 -0.06088 -0.06177 -2.74276 D7 3.06994 -0.00293 0.00000 -0.02391 -0.02356 3.04639 D8 -0.00329 -0.00006 0.00000 0.00163 0.00171 -0.00157 D9 -0.00138 -0.00011 0.00000 -0.00071 -0.00070 -0.00208 D10 -3.07461 0.00276 0.00000 0.02482 0.02457 -3.05004 D11 -2.88582 -0.00411 0.00000 -0.04754 -0.04791 -2.93374 D12 -0.90465 -0.00535 0.00000 -0.04777 -0.04708 -0.95173 D13 1.10683 -0.00482 0.00000 -0.02771 -0.02786 1.07897 D14 -0.62661 -0.00269 0.00000 -0.05767 -0.05875 -0.68536 D15 1.35456 -0.00393 0.00000 -0.05790 -0.05792 1.29664 D16 -2.91714 -0.00340 0.00000 -0.03785 -0.03870 -2.95584 D17 1.42987 -0.00450 0.00000 -0.07873 -0.07885 1.35102 D18 -2.87215 -0.00574 0.00000 -0.07896 -0.07801 -2.95016 D19 -0.86067 -0.00521 0.00000 -0.05890 -0.05879 -0.91945 D20 -0.58882 0.00803 0.00000 0.05933 0.05870 -0.53011 D21 1.13145 0.00225 0.00000 0.04738 0.04417 1.17562 D22 3.07023 -0.00194 0.00000 -0.01285 -0.01560 3.05464 D23 1.22212 -0.00455 0.00000 -0.03076 -0.03129 1.19084 D24 -3.07795 -0.00631 0.00000 -0.05385 -0.05298 -3.13093 D25 -0.53254 0.00467 0.00000 0.03278 0.03429 -0.49825 D26 -1.84865 -0.00158 0.00000 -0.00498 -0.00601 -1.85465 D27 0.13447 -0.00334 0.00000 -0.02807 -0.02771 0.10676 D28 2.67987 0.00764 0.00000 0.05856 0.05957 2.73945 D29 1.95501 -0.00353 0.00000 -0.05552 -0.05562 1.89939 D30 -1.77926 0.00495 0.00000 0.03031 0.03050 -1.74876 D31 -0.02083 0.00028 0.00000 0.00221 0.00229 -0.01854 D32 -0.01849 0.00014 0.00000 0.00092 0.00091 -0.01758 D33 2.53043 0.00862 0.00000 0.08675 0.08703 2.61746 D34 -1.99433 0.00395 0.00000 0.05865 0.05882 -1.93552 D35 -2.56214 -0.00845 0.00000 -0.08765 -0.08797 -2.65011 D36 -0.01322 0.00003 0.00000 -0.00183 -0.00185 -0.01508 D37 1.74520 -0.00463 0.00000 -0.02992 -0.03007 1.71514 D38 -1.07265 0.00554 0.00000 0.03484 0.03479 -1.03786 D39 2.94851 0.00351 0.00000 0.04623 0.04696 2.99547 D40 0.89451 0.00493 0.00000 0.05855 0.05874 0.95325 D41 2.92245 0.00468 0.00000 0.05478 0.05505 2.97749 D42 0.66042 0.00265 0.00000 0.06617 0.06721 0.72763 D43 -1.39357 0.00407 0.00000 0.07849 0.07899 -1.31459 D44 0.93915 0.00594 0.00000 0.05567 0.05473 0.99388 D45 -1.32287 0.00391 0.00000 0.06706 0.06689 -1.25598 D46 2.90631 0.00533 0.00000 0.07938 0.07867 2.98498 D47 -0.01573 0.00000 0.00000 0.00000 0.00013 -0.01560 D48 0.60888 -0.00876 0.00000 -0.06420 -0.06322 0.54565 D49 -1.12507 -0.00211 0.00000 -0.04959 -0.04644 -1.17150 D50 -3.05533 0.00160 0.00000 0.00224 0.00534 -3.04999 Item Value Threshold Converged? Maximum Force 0.032107 0.000450 NO RMS Force 0.005293 0.000300 NO Maximum Displacement 0.160153 0.001800 NO RMS Displacement 0.048646 0.001200 NO Predicted change in Energy=-1.900405D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628064 -3.235800 0.369547 2 6 0 -1.269343 -3.512575 0.414165 3 6 0 -2.982177 -1.862496 0.347571 4 1 0 -3.394255 -4.011163 0.264111 5 1 0 -4.025399 -1.555012 0.223101 6 6 0 -0.831057 -2.769299 -1.597331 7 1 0 0.177590 -3.188833 -1.643403 8 1 0 -1.600391 -3.431071 -2.033073 9 6 0 -1.150039 -1.430246 -1.605604 10 1 0 -0.435266 -0.603466 -1.643908 11 1 0 -2.126781 -1.187731 -2.059924 12 1 0 -0.827884 -4.510434 0.438856 13 1 0 -0.662238 -2.720816 0.910399 14 6 0 -1.913091 -0.955066 0.375720 15 1 0 -2.007452 0.131976 0.373905 16 1 0 -1.011128 -1.349061 0.896793 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.387342 0.000000 3 C 1.418395 2.379284 0.000000 4 H 1.095150 2.187775 2.189417 0.000000 5 H 2.190671 3.385912 1.094693 2.536277 0.000000 6 C 2.704712 2.188761 3.038463 3.402525 3.871987 7 H 3.453385 2.536141 3.963240 4.131938 4.880402 8 H 2.620463 2.470873 3.168159 2.971785 3.806650 9 C 3.057091 2.903411 2.712649 3.897880 3.409901 10 H 3.973858 3.659818 3.469568 4.899853 4.156948 11 H 3.216861 3.501601 2.642544 3.870322 2.991963 12 H 2.206840 1.091430 3.414804 2.620318 4.359492 13 H 2.102903 1.114318 2.536849 3.089757 3.625235 14 C 2.390182 2.637563 1.402556 3.397945 2.201152 15 H 3.424485 3.718760 2.220068 4.370456 2.634536 16 H 2.540129 2.231680 2.109572 3.628549 3.095498 6 7 8 9 10 6 C 0.000000 7 H 1.093389 0.000000 8 H 1.104396 1.836230 0.000000 9 C 1.376546 2.203782 2.094958 0.000000 10 H 2.202192 2.657013 3.082908 1.093588 0.000000 11 H 2.096246 3.080264 2.304426 1.104194 1.837297 12 H 2.679108 2.663345 2.805748 3.710951 4.444823 13 H 2.513874 2.728783 3.169956 2.869458 3.325534 14 C 2.890531 3.665722 3.468525 2.175704 2.527150 15 H 3.699604 4.457770 4.319091 2.663485 2.661619 16 H 2.875788 3.354162 3.642268 2.507565 2.709741 11 12 13 14 15 11 H 0.000000 12 H 4.355615 0.000000 13 H 3.649391 1.858097 0.000000 14 C 2.456045 3.717835 2.228988 0.000000 15 H 2.771171 4.790362 3.199352 1.091132 0.000000 16 H 3.164314 3.199619 1.415493 1.113682 1.859986 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 -1.242111 0.669186 0.391665 2 6 0 -0.489671 1.299104 -0.589026 3 6 0 -1.186477 -0.748070 0.403210 4 1 0 -1.779606 1.212719 1.175900 5 1 0 -1.677453 -1.321421 1.196031 6 6 0 1.457410 0.740383 0.240057 7 1 0 2.036395 1.415760 -0.395665 8 1 0 1.191708 1.180186 1.217639 9 6 0 1.517830 -0.634735 0.223377 10 1 0 2.143091 -1.238738 -0.440070 11 1 0 1.307800 -1.121173 1.192144 12 1 0 -0.423127 2.378091 -0.739287 13 1 0 -0.345948 0.689419 -1.510618 14 6 0 -0.378261 -1.336092 -0.580752 15 1 0 -0.231398 -2.408391 -0.719224 16 1 0 -0.293779 -0.725110 -1.508034 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5021859 3.6998598 2.5427253 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4477206658 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.137683923485 A.U. after 13 cycles Convg = 0.6110D-08 -V/T = 1.0064 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 0.007895515 0.005591964 0.001181128 2 6 -0.011910139 -0.006019132 0.007324254 3 6 0.020139093 0.010031292 0.001926139 4 1 0.000195593 -0.000406041 -0.002008569 5 1 0.000539609 0.000712192 -0.001907503 6 6 -0.004310525 0.002253013 -0.006700888 7 1 0.002672678 0.003733229 0.008429673 8 1 0.001470413 -0.005157414 0.003772725 9 6 -0.002578822 -0.004102522 -0.005866679 10 1 0.003876186 -0.002017126 0.007865588 11 1 -0.001189581 0.005241839 0.003710031 12 1 -0.003056428 -0.002336399 -0.005704410 13 1 0.014281096 -0.022935032 -0.006401491 14 6 -0.025608986 -0.011411380 0.006963098 15 1 -0.004107910 0.000018123 -0.005744651 16 1 0.001692208 0.026803393 -0.006838444 ------------------------------------------------------------------- Cartesian Forces: Max 0.026803393 RMS 0.008781218 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022528466 RMS 0.004184994 Search for a saddle point. Step number 8 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10601 -0.00007 0.00038 0.00422 0.00651 Eigenvalues --- 0.01066 0.01306 0.01501 0.01965 0.02258 Eigenvalues --- 0.02563 0.02772 0.02974 0.03437 0.03635 Eigenvalues --- 0.03945 0.04160 0.04203 0.04827 0.05074 Eigenvalues --- 0.05448 0.06610 0.07836 0.08630 0.08911 Eigenvalues --- 0.08933 0.16199 0.16637 0.21861 0.27008 Eigenvalues --- 0.32713 0.33434 0.35801 0.38610 0.38772 Eigenvalues --- 0.40043 0.40621 0.40938 0.41190 0.42260 Eigenvalues --- 0.44638 0.61207 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.65986 -0.59031 0.18430 0.15216 0.14836 R2 D33 D35 R15 D48 1 -0.11579 -0.11299 0.10433 -0.09391 0.08549 RFO step: Lambda0=4.011709188D-04 Lambda=-2.73739872D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.563 Iteration 1 RMS(Cart)= 0.04620186 RMS(Int)= 0.00169952 Iteration 2 RMS(Cart)= 0.00140426 RMS(Int)= 0.00082457 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00082456 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00082456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62170 -0.00617 0.00000 0.00359 0.00338 2.62507 R2 2.68038 0.00383 0.00000 -0.00909 -0.00999 2.67039 R3 2.06953 0.00034 0.00000 0.00184 0.00184 2.07138 R4 4.13616 -0.00521 0.00000 -0.09620 -0.09608 4.04008 R5 2.06250 0.00077 0.00000 0.00279 0.00279 2.06529 R6 2.10576 0.00047 0.00000 -0.00930 -0.00923 2.09653 R7 2.06867 -0.00010 0.00000 0.00364 0.00364 2.07231 R8 2.65045 -0.02006 0.00000 -0.07949 -0.08009 2.57035 R9 2.06621 0.00068 0.00000 0.00276 0.00276 2.06896 R10 2.08701 0.00058 0.00000 -0.00133 -0.00133 2.08568 R11 2.60129 -0.00010 0.00000 0.02054 0.02181 2.62311 R12 2.06658 0.00073 0.00000 0.00304 0.00304 2.06962 R13 2.08663 0.00068 0.00000 -0.00085 -0.00085 2.08577 R14 4.11149 -0.00460 0.00000 -0.09202 -0.09137 4.02012 R15 2.67489 0.02253 0.00000 0.20264 0.20226 2.87716 R16 2.06194 0.00038 0.00000 0.00530 0.00530 2.06724 R17 2.10455 0.00156 0.00000 -0.00771 -0.00815 2.09640 A1 2.02435 0.00309 0.00000 0.01524 0.01491 2.03926 A2 2.14962 -0.00200 0.00000 -0.01342 -0.01337 2.13626 A3 2.10521 -0.00125 0.00000 -0.00341 -0.00327 2.10194 A4 1.66977 -0.00209 0.00000 0.01616 0.01614 1.68591 A5 2.18861 0.00251 0.00000 -0.01813 -0.01897 2.16964 A6 1.98904 -0.00043 0.00000 0.03818 0.03903 2.02806 A7 1.82375 -0.00039 0.00000 -0.01591 -0.01464 1.80912 A8 1.62970 -0.00350 0.00000 -0.05282 -0.05435 1.57536 A9 2.00333 0.00057 0.00000 0.00490 0.00364 2.00698 A10 2.10789 -0.00192 0.00000 -0.00879 -0.00847 2.09942 A11 2.02173 0.00538 0.00000 0.01714 0.01643 2.03816 A12 2.14952 -0.00361 0.00000 -0.00967 -0.00934 2.14018 A13 1.66408 -0.00398 0.00000 -0.03881 -0.03886 1.62522 A14 1.59042 -0.00243 0.00000 -0.00076 -0.00059 1.58983 A15 1.86446 0.00183 0.00000 0.01454 0.01369 1.87815 A16 1.97804 0.00058 0.00000 0.02014 0.01993 1.99796 A17 2.19785 0.00155 0.00000 -0.02005 -0.01990 2.17795 A18 2.00325 -0.00005 0.00000 0.01434 0.01410 2.01735 A19 2.19467 0.00081 0.00000 -0.02261 -0.02272 2.17195 A20 2.00545 0.00054 0.00000 0.01491 0.01485 2.02031 A21 1.86320 0.00204 0.00000 0.00254 0.00221 1.86540 A22 1.97981 0.00055 0.00000 0.01982 0.01977 1.99958 A23 1.66695 -0.00298 0.00000 -0.02182 -0.02200 1.64495 A24 1.58728 -0.00340 0.00000 -0.00078 -0.00086 1.58642 A25 2.15317 -0.00413 0.00000 -0.05820 -0.05833 2.09484 A26 1.67876 -0.00045 0.00000 0.03273 0.03328 1.71204 A27 2.18781 0.00049 0.00000 -0.01889 -0.01933 2.16849 A28 1.97995 0.00182 0.00000 0.05119 0.05173 2.03168 A29 1.81976 -0.00046 0.00000 -0.02617 -0.02547 1.79429 A30 1.63562 -0.00475 0.00000 -0.05904 -0.06069 1.57493 A31 2.00785 0.00031 0.00000 -0.00660 -0.00819 1.99965 A32 2.14953 -0.00225 0.00000 -0.03222 -0.03334 2.11619 D1 -1.18532 0.00266 0.00000 0.03197 0.03245 -1.15287 D2 3.13825 0.00385 0.00000 0.04665 0.04590 -3.09903 D3 0.49457 -0.00222 0.00000 -0.01329 -0.01459 0.47998 D4 1.86053 0.00076 0.00000 0.01284 0.01364 1.87418 D5 -0.09908 0.00194 0.00000 0.02752 0.02709 -0.07199 D6 -2.74276 -0.00412 0.00000 -0.03242 -0.03340 -2.77616 D7 3.04639 -0.00193 0.00000 -0.01777 -0.01768 3.02871 D8 -0.00157 0.00007 0.00000 -0.00214 -0.00246 -0.00403 D9 -0.00208 -0.00002 0.00000 0.00146 0.00136 -0.00072 D10 -3.05004 0.00197 0.00000 0.01709 0.01659 -3.03346 D11 -2.93374 -0.00511 0.00000 -0.07000 -0.06984 -3.00357 D12 -0.95173 -0.00504 0.00000 -0.05223 -0.05198 -1.00371 D13 1.07897 -0.00562 0.00000 -0.03482 -0.03477 1.04420 D14 -0.68536 -0.00337 0.00000 -0.08838 -0.08877 -0.77414 D15 1.29664 -0.00331 0.00000 -0.07061 -0.07092 1.22573 D16 -2.95584 -0.00389 0.00000 -0.05320 -0.05371 -3.00955 D17 1.35102 -0.00397 0.00000 -0.10319 -0.10335 1.24768 D18 -2.95016 -0.00391 0.00000 -0.08542 -0.08549 -3.03565 D19 -0.91945 -0.00449 0.00000 -0.06801 -0.06829 -0.98774 D20 -0.53011 0.00551 0.00000 0.04616 0.04508 -0.48503 D21 1.17562 0.00156 0.00000 0.04440 0.04076 1.21639 D22 3.05464 -0.00051 0.00000 0.00101 -0.00175 3.05288 D23 1.19084 -0.00298 0.00000 -0.02551 -0.02562 1.16521 D24 -3.13093 -0.00374 0.00000 -0.04049 -0.03981 3.11245 D25 -0.49825 0.00215 0.00000 0.01660 0.01733 -0.48092 D26 -1.85465 -0.00105 0.00000 -0.00957 -0.01011 -1.86476 D27 0.10676 -0.00181 0.00000 -0.02455 -0.02429 0.08247 D28 2.73945 0.00408 0.00000 0.03254 0.03284 2.77229 D29 1.89939 -0.00271 0.00000 -0.05103 -0.05101 1.84838 D30 -1.74876 0.00180 0.00000 -0.01647 -0.01650 -1.76526 D31 -0.01854 -0.00090 0.00000 -0.01040 -0.01064 -0.02919 D32 -0.01758 0.00022 0.00000 0.00087 0.00095 -0.01663 D33 2.61746 0.00473 0.00000 0.03543 0.03545 2.65291 D34 -1.93552 0.00203 0.00000 0.04150 0.04131 -1.89420 D35 -2.65011 -0.00461 0.00000 -0.03891 -0.03889 -2.68900 D36 -0.01508 -0.00011 0.00000 -0.00434 -0.00438 -0.01946 D37 1.71514 -0.00280 0.00000 0.00172 0.00148 1.71662 D38 -1.03786 0.00365 0.00000 0.02494 0.02520 -1.01266 D39 2.99547 0.00346 0.00000 0.04094 0.04161 3.03707 D40 0.95325 0.00475 0.00000 0.07198 0.07144 1.02468 D41 2.97749 0.00340 0.00000 0.05942 0.05955 3.03705 D42 0.72763 0.00321 0.00000 0.07542 0.07596 0.80360 D43 -1.31459 0.00449 0.00000 0.10646 0.10579 -1.20879 D44 0.99388 0.00340 0.00000 0.04087 0.04100 1.03487 D45 -1.25598 0.00321 0.00000 0.05687 0.05740 -1.19858 D46 2.98498 0.00450 0.00000 0.08791 0.08724 3.07222 D47 -0.01560 0.00035 0.00000 -0.00264 -0.00275 -0.01835 D48 0.54565 -0.00423 0.00000 -0.03123 -0.03042 0.51523 D49 -1.17150 -0.00185 0.00000 -0.04734 -0.04397 -1.21547 D50 -3.04999 0.00103 0.00000 0.01368 0.01559 -3.03440 Item Value Threshold Converged? Maximum Force 0.022528 0.000450 NO RMS Force 0.004185 0.000300 NO Maximum Displacement 0.161868 0.001800 NO RMS Displacement 0.046386 0.001200 NO Predicted change in Energy=-1.365124D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.622917 -3.223082 0.383046 2 6 0 -1.267750 -3.528305 0.389637 3 6 0 -2.968254 -1.853029 0.359178 4 1 0 -3.397826 -3.992686 0.289687 5 1 0 -4.015685 -1.548559 0.246224 6 6 0 -0.836832 -2.774801 -1.564136 7 1 0 0.183181 -3.172574 -1.557746 8 1 0 -1.587490 -3.448351 -2.012448 9 6 0 -1.160435 -1.425000 -1.574459 10 1 0 -0.426722 -0.611996 -1.562292 11 1 0 -2.124104 -1.166435 -2.046409 12 1 0 -0.864926 -4.544057 0.369063 13 1 0 -0.596319 -2.766775 0.836960 14 6 0 -1.940542 -0.962080 0.349799 15 1 0 -2.067380 0.123564 0.305250 16 1 0 -0.992974 -1.296929 0.819570 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389129 0.000000 3 C 1.413108 2.387298 0.000000 4 H 1.096125 2.182398 2.183459 0.000000 5 H 2.182327 3.389853 1.096618 2.521388 0.000000 6 C 2.680032 2.137916 3.015255 3.388007 3.858260 7 H 3.412244 2.454393 3.917569 4.112080 4.849970 8 H 2.619398 2.424590 3.174299 2.978832 3.821902 9 C 3.033773 2.879771 2.681487 3.882521 3.388599 10 H 3.927516 3.608630 3.419298 4.866863 4.126564 11 H 3.221935 3.499441 2.640237 3.881676 2.996708 12 H 2.199023 1.092906 3.415512 2.593432 4.349181 13 H 2.126347 1.109434 2.586365 3.106574 3.677646 14 C 2.361964 2.653252 1.360173 3.363311 2.158912 15 H 3.393334 3.739342 2.172879 4.325951 2.568146 16 H 2.560729 2.288970 2.103079 3.651191 3.086879 6 7 8 9 10 6 C 0.000000 7 H 1.094848 0.000000 8 H 1.103694 1.848806 0.000000 9 C 1.388088 2.204450 2.113802 0.000000 10 H 2.201345 2.632217 3.097569 1.095198 0.000000 11 H 2.115773 3.096280 2.344408 1.103744 1.850101 12 H 2.620746 2.586906 2.719239 3.686885 4.402642 13 H 2.413125 2.550865 3.092910 2.816653 3.229280 14 C 2.857845 3.610431 3.447666 2.127353 2.463799 15 H 3.661881 4.404578 4.284927 2.598828 2.592397 16 H 2.809011 3.248541 3.605883 2.403294 2.542252 11 12 13 14 15 11 H 0.000000 12 H 4.339166 0.000000 13 H 3.634423 1.857366 0.000000 14 C 2.411902 3.740037 2.302430 0.000000 15 H 2.682837 4.820441 3.286457 1.093936 0.000000 16 H 3.083881 3.280731 1.522526 1.109367 1.853827 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 -1.239363 0.672929 0.361054 2 6 0 -0.438385 1.328074 -0.565714 3 6 0 -1.197873 -0.739556 0.354762 4 1 0 -1.797225 1.208532 1.137848 5 1 0 -1.723678 -1.311766 1.128503 6 6 0 1.438295 0.720997 0.259038 7 1 0 2.010338 1.376078 -0.406039 8 1 0 1.179854 1.171280 1.232996 9 6 0 1.479802 -0.666208 0.232082 10 1 0 2.080286 -1.254433 -0.469964 11 1 0 1.269078 -1.171048 1.190718 12 1 0 -0.347200 2.414471 -0.642329 13 1 0 -0.213893 0.771890 -1.499045 14 6 0 -0.380798 -1.324550 -0.561885 15 1 0 -0.235468 -2.404654 -0.656489 16 1 0 -0.192165 -0.750466 -1.492229 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5315182 3.8236582 2.5669875 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 143.0419067014 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.127022743105 A.U. after 14 cycles Convg = 0.4959D-08 -V/T = 1.0059 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 0.005907171 -0.000536381 0.002133316 2 6 -0.009281069 -0.003338688 0.002283875 3 6 -0.017782376 -0.021766305 0.002130963 4 1 0.000199950 -0.000398409 -0.001048766 5 1 -0.001127353 -0.000277097 -0.001129051 6 6 -0.005608612 0.007821481 -0.004445729 7 1 0.001617692 0.003689949 0.004425090 8 1 0.002400996 -0.003423746 0.001095242 9 6 -0.000544561 -0.010667514 -0.004879385 10 1 0.002625599 -0.002357701 0.004417813 11 1 0.000564142 0.004014739 0.001296986 12 1 -0.003043608 -0.001857846 -0.003231844 13 1 0.009792987 -0.017759135 -0.001783901 14 6 0.015362747 0.025141760 0.004032579 15 1 -0.002699845 0.001107183 -0.003368918 16 1 0.001616140 0.020607710 -0.001928270 ------------------------------------------------------------------- Cartesian Forces: Max 0.025141760 RMS 0.007995383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.027785517 RMS 0.004001864 Search for a saddle point. Step number 9 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10647 -0.00412 -0.00027 0.00041 0.00472 Eigenvalues --- 0.01066 0.01309 0.01511 0.01950 0.02251 Eigenvalues --- 0.02561 0.02812 0.02967 0.03473 0.03664 Eigenvalues --- 0.03864 0.04164 0.04195 0.04747 0.05189 Eigenvalues --- 0.05428 0.06485 0.07848 0.08627 0.08737 Eigenvalues --- 0.08952 0.16101 0.17185 0.22730 0.30148 Eigenvalues --- 0.32681 0.33551 0.36536 0.38610 0.38774 Eigenvalues --- 0.40064 0.40623 0.41017 0.41241 0.42260 Eigenvalues --- 0.44845 0.61554 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.66100 -0.59231 0.18391 0.16776 0.14442 R2 D33 D35 D48 D28 1 -0.11779 -0.11171 0.10280 0.08341 -0.08222 RFO step: Lambda0=8.829318222D-06 Lambda=-2.67726729D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.410 Iteration 1 RMS(Cart)= 0.04422869 RMS(Int)= 0.00178378 Iteration 2 RMS(Cart)= 0.00148579 RMS(Int)= 0.00055223 Iteration 3 RMS(Cart)= 0.00000299 RMS(Int)= 0.00055222 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00055222 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62507 -0.00339 0.00000 -0.03709 -0.03793 2.58715 R2 2.67039 0.00203 0.00000 -0.02342 -0.02415 2.64623 R3 2.07138 0.00023 0.00000 0.00415 0.00415 2.07553 R4 4.04008 0.00004 0.00000 0.06333 0.06411 4.10419 R5 2.06529 0.00067 0.00000 0.00392 0.00392 2.06921 R6 2.09653 0.00423 0.00000 -0.00444 -0.00450 2.09203 R7 2.07231 0.00112 0.00000 0.00078 0.00078 2.07308 R8 2.57035 0.02779 0.00000 0.09630 0.09646 2.66682 R9 2.06896 0.00019 0.00000 0.00391 0.00391 2.07288 R10 2.08568 0.00001 0.00000 -0.00243 -0.00243 2.08325 R11 2.62311 -0.00527 0.00000 -0.00596 -0.00529 2.61782 R12 2.06962 0.00006 0.00000 0.00504 0.00504 2.07466 R13 2.08577 -0.00011 0.00000 -0.00114 -0.00114 2.08463 R14 4.02012 0.00050 0.00000 -0.11022 -0.11059 3.90952 R15 2.87716 0.01903 0.00000 0.20071 0.20075 3.07791 R16 2.06724 0.00155 0.00000 0.00311 0.00311 2.07035 R17 2.09640 0.00256 0.00000 -0.00940 -0.00932 2.08708 A1 2.03926 0.00331 0.00000 0.01465 0.01379 2.05305 A2 2.13626 -0.00213 0.00000 -0.01093 -0.01055 2.12571 A3 2.10194 -0.00135 0.00000 -0.00490 -0.00445 2.09748 A4 1.68591 0.00150 0.00000 0.01482 0.01499 1.70089 A5 2.16964 -0.00199 0.00000 -0.02324 -0.02348 2.14616 A6 2.02806 0.00287 0.00000 0.04017 0.03978 2.06784 A7 1.80912 0.00066 0.00000 -0.00867 -0.00844 1.80068 A8 1.57536 -0.00449 0.00000 -0.05567 -0.05518 1.52018 A9 2.00698 0.00007 0.00000 0.00410 0.00327 2.01025 A10 2.09942 -0.00023 0.00000 0.00448 0.00435 2.10377 A11 2.03816 -0.00107 0.00000 0.00828 0.00837 2.04654 A12 2.14018 0.00111 0.00000 -0.01472 -0.01484 2.12533 A13 1.62522 -0.00145 0.00000 -0.02017 -0.02110 1.60412 A14 1.58983 -0.00297 0.00000 -0.00050 -0.00070 1.58913 A15 1.87815 0.00320 0.00000 -0.00149 -0.00137 1.87677 A16 1.99796 0.00040 0.00000 0.01501 0.01501 2.01297 A17 2.17795 -0.00164 0.00000 -0.03630 -0.03653 2.14142 A18 2.01735 0.00168 0.00000 0.03345 0.03337 2.05071 A19 2.17195 0.00004 0.00000 -0.03493 -0.03490 2.13705 A20 2.02031 0.00022 0.00000 0.02819 0.02794 2.04825 A21 1.86540 0.00285 0.00000 0.02125 0.02012 1.88553 A22 1.99958 0.00032 0.00000 0.01136 0.01160 2.01118 A23 1.64495 -0.00355 0.00000 -0.04364 -0.04362 1.60133 A24 1.58642 -0.00064 0.00000 0.01789 0.01730 1.60373 A25 2.09484 0.00157 0.00000 -0.01672 -0.01679 2.07805 A26 1.71204 -0.00309 0.00000 0.02224 0.02254 1.73458 A27 2.16849 0.00238 0.00000 -0.03308 -0.03371 2.13478 A28 2.03168 -0.00173 0.00000 0.02357 0.02453 2.05622 A29 1.79429 0.00166 0.00000 -0.01476 -0.01378 1.78051 A30 1.57493 -0.00207 0.00000 -0.01551 -0.01742 1.55751 A31 1.99965 0.00069 0.00000 0.01438 0.01427 2.01393 A32 2.11619 -0.00407 0.00000 -0.06004 -0.05988 2.05631 D1 -1.15287 0.00336 0.00000 0.04001 0.03962 -1.11324 D2 -3.09903 0.00214 0.00000 0.04863 0.04805 -3.05098 D3 0.47998 -0.00051 0.00000 -0.00927 -0.00950 0.47048 D4 1.87418 0.00161 0.00000 0.02802 0.02790 1.90207 D5 -0.07199 0.00038 0.00000 0.03664 0.03632 -0.03566 D6 -2.77616 -0.00227 0.00000 -0.02126 -0.02123 -2.79739 D7 3.02871 -0.00198 0.00000 -0.00426 -0.00419 3.02452 D8 -0.00403 -0.00020 0.00000 0.01634 0.01634 0.01231 D9 -0.00072 -0.00019 0.00000 0.00793 0.00779 0.00707 D10 -3.03346 0.00158 0.00000 0.02853 0.02832 -3.00514 D11 -3.00357 -0.00126 0.00000 -0.07616 -0.07629 -3.07986 D12 -1.00371 -0.00112 0.00000 -0.06207 -0.06216 -1.06587 D13 1.04420 0.00017 0.00000 -0.02689 -0.02710 1.01709 D14 -0.77414 -0.00259 0.00000 -0.09832 -0.09863 -0.87277 D15 1.22573 -0.00246 0.00000 -0.08423 -0.08450 1.14122 D16 -3.00955 -0.00116 0.00000 -0.04905 -0.04944 -3.05900 D17 1.24768 -0.00366 0.00000 -0.11028 -0.10998 1.13770 D18 -3.03565 -0.00352 0.00000 -0.09620 -0.09585 -3.13149 D19 -0.98774 -0.00223 0.00000 -0.06102 -0.06079 -1.04853 D20 -0.48503 -0.00030 0.00000 -0.00116 -0.00136 -0.48639 D21 1.21639 -0.00066 0.00000 -0.00949 -0.01139 1.20499 D22 3.05288 -0.00209 0.00000 -0.04554 -0.04677 3.00611 D23 1.16521 -0.00364 0.00000 -0.01363 -0.01412 1.15109 D24 3.11245 -0.00295 0.00000 -0.02897 -0.02850 3.08394 D25 -0.48092 0.00057 0.00000 -0.01166 -0.01080 -0.49172 D26 -1.86476 -0.00173 0.00000 0.00614 0.00535 -1.85941 D27 0.08247 -0.00103 0.00000 -0.00919 -0.00903 0.07344 D28 2.77229 0.00249 0.00000 0.00812 0.00867 2.78096 D29 1.84838 -0.00020 0.00000 -0.03524 -0.03511 1.81327 D30 -1.76526 0.00128 0.00000 -0.01947 -0.01951 -1.78477 D31 -0.02919 0.00216 0.00000 0.02399 0.02415 -0.00504 D32 -0.01663 -0.00001 0.00000 0.01255 0.01233 -0.00430 D33 2.65291 0.00147 0.00000 0.02832 0.02794 2.68085 D34 -1.89420 0.00234 0.00000 0.07177 0.07160 -1.82261 D35 -2.68900 -0.00129 0.00000 -0.02302 -0.02293 -2.71193 D36 -0.01946 0.00020 0.00000 -0.00726 -0.00732 -0.02678 D37 1.71662 0.00107 0.00000 0.03620 0.03633 1.75295 D38 -1.01266 0.00398 0.00000 0.02144 0.02084 -0.99182 D39 3.03707 0.00204 0.00000 0.05377 0.05353 3.09060 D40 1.02468 0.00166 0.00000 0.04452 0.04443 1.06912 D41 3.03705 0.00456 0.00000 0.07202 0.07166 3.10870 D42 0.80360 0.00262 0.00000 0.10435 0.10435 0.90794 D43 -1.20879 0.00224 0.00000 0.09510 0.09525 -1.11354 D44 1.03487 0.00449 0.00000 0.06126 0.06106 1.09593 D45 -1.19858 0.00254 0.00000 0.09359 0.09375 -1.10483 D46 3.07222 0.00217 0.00000 0.08434 0.08465 -3.12631 D47 -0.01835 -0.00039 0.00000 0.01724 0.01652 -0.00183 D48 0.51523 -0.00294 0.00000 -0.03063 -0.02973 0.48550 D49 -1.21547 0.00170 0.00000 -0.04971 -0.04813 -1.26360 D50 -3.03440 0.00076 0.00000 -0.02779 -0.02606 -3.06046 Item Value Threshold Converged? Maximum Force 0.027786 0.000450 NO RMS Force 0.004002 0.000300 NO Maximum Displacement 0.152415 0.001800 NO RMS Displacement 0.044381 0.001200 NO Predicted change in Energy=-1.169606D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.628337 -3.237030 0.416270 2 6 0 -1.296631 -3.554290 0.401243 3 6 0 -2.973220 -1.880377 0.378015 4 1 0 -3.407584 -4.007172 0.339016 5 1 0 -4.021933 -1.574468 0.277548 6 6 0 -0.839611 -2.758540 -1.567212 7 1 0 0.196793 -3.113312 -1.510328 8 1 0 -1.551997 -3.456446 -2.037033 9 6 0 -1.171534 -1.413619 -1.560991 10 1 0 -0.415201 -0.620611 -1.494608 11 1 0 -2.116506 -1.122450 -2.050034 12 1 0 -0.930189 -4.584604 0.345103 13 1 0 -0.574172 -2.818765 0.804515 14 6 0 -1.917163 -0.946648 0.311451 15 1 0 -2.093053 0.131230 0.224596 16 1 0 -0.946638 -1.233993 0.753372 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.369058 0.000000 3 C 1.400327 2.369277 0.000000 4 H 1.098322 2.159883 2.171048 0.000000 5 H 2.173813 3.370796 1.097029 2.509830 0.000000 6 C 2.713429 2.171843 3.017842 3.433260 3.864238 7 H 3.421760 2.465538 3.890366 4.148565 4.833444 8 H 2.688000 2.453564 3.215015 3.064654 3.872945 9 C 3.058866 2.906627 2.687690 3.916179 3.395713 10 H 3.923656 3.602449 3.411332 4.877020 4.130241 11 H 3.288780 3.548915 2.683996 3.961825 3.041810 12 H 2.169039 1.094979 3.389381 2.543807 4.315595 13 H 2.131965 1.107055 2.611112 3.107607 3.703110 14 C 2.400543 2.681961 1.411218 3.404250 2.196671 15 H 3.415911 3.774725 2.201089 4.343668 2.575420 16 H 2.637027 2.372819 2.160032 3.730746 3.130459 6 7 8 9 10 6 C 0.000000 7 H 1.096919 0.000000 8 H 1.102406 1.858340 0.000000 9 C 1.385289 2.182622 2.131786 0.000000 10 H 2.180856 2.566776 3.102981 1.097865 0.000000 11 H 2.130814 3.099381 2.401328 1.103138 1.858703 12 H 2.645688 2.622482 2.708128 3.707639 4.400339 13 H 2.387294 2.457568 3.071998 2.815474 3.184826 14 C 2.823729 3.533004 3.456560 2.068831 2.371505 15 H 3.623874 4.333636 4.275409 2.534576 2.517164 16 H 2.778635 3.156519 3.618303 2.332192 2.389995 11 12 13 14 15 11 H 0.000000 12 H 4.373847 0.000000 13 H 3.661246 1.859030 0.000000 14 C 2.376395 3.769612 2.356175 0.000000 15 H 2.597345 4.858587 3.368350 1.095583 0.000000 16 H 3.039756 3.375433 1.628757 1.104437 1.859491 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 -1.367792 0.453890 0.330261 2 6 0 -0.684104 1.242938 -0.555342 3 6 0 -1.076090 -0.915688 0.339169 4 1 0 -2.033142 0.881623 1.092275 5 1 0 -1.512901 -1.573683 1.100557 6 6 0 1.300613 0.942914 0.273988 7 1 0 1.745362 1.646993 -0.439947 8 1 0 0.987115 1.381204 1.235715 9 6 0 1.563286 -0.416959 0.246197 10 1 0 2.231012 -0.872785 -0.496550 11 1 0 1.467167 -0.971299 1.195081 12 1 0 -0.781833 2.333259 -0.580427 13 1 0 -0.302982 0.782660 -1.487255 14 6 0 -0.086625 -1.371623 -0.557838 15 1 0 0.244124 -2.415769 -0.583647 16 1 0 0.060351 -0.805039 -1.494407 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5394141 3.8017356 2.5414312 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8575565288 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.120630804192 A.U. after 15 cycles Convg = 0.3518D-08 -V/T = 1.0056 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.013740141 0.004827253 0.000978859 2 6 0.018001393 -0.008813437 -0.003863482 3 6 0.017371216 0.019154025 0.001274481 4 1 -0.000572842 -0.000283074 -0.000345925 5 1 0.001027243 0.001028208 -0.000266693 6 6 -0.002977216 -0.000529563 -0.000178988 7 1 -0.000028394 0.001643645 0.002704787 8 1 0.002324747 -0.001697323 0.001416889 9 6 -0.003557776 -0.002236891 0.000360796 10 1 0.002202495 -0.001322647 -0.000105162 11 1 0.001277063 0.002444259 -0.000566149 12 1 -0.001201652 -0.001036377 -0.001906142 13 1 0.006121088 -0.013780543 0.000476513 14 6 -0.022564144 -0.012458549 -0.001286946 15 1 -0.002848808 -0.000748634 -0.000925239 16 1 -0.000834272 0.013809647 0.002232402 ------------------------------------------------------------------- Cartesian Forces: Max 0.022564144 RMS 0.007173698 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022148298 RMS 0.003566670 Search for a saddle point. Step number 10 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10638 -0.00728 0.00035 0.00164 0.00470 Eigenvalues --- 0.01076 0.01338 0.01540 0.01955 0.02271 Eigenvalues --- 0.02677 0.02866 0.02972 0.03515 0.03652 Eigenvalues --- 0.03841 0.04156 0.04162 0.04736 0.05254 Eigenvalues --- 0.05401 0.06499 0.07893 0.08590 0.08634 Eigenvalues --- 0.08934 0.16032 0.17685 0.24473 0.31837 Eigenvalues --- 0.32983 0.34111 0.38257 0.38622 0.38781 Eigenvalues --- 0.40140 0.40632 0.41144 0.41821 0.42273 Eigenvalues --- 0.45192 0.61562 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.65664 -0.59421 0.18464 0.16405 0.14674 R2 D33 D35 R15 D28 1 -0.11612 -0.11314 0.10419 -0.08754 -0.08372 RFO step: Lambda0=3.862353244D-05 Lambda=-1.82222299D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.419 Iteration 1 RMS(Cart)= 0.04158698 RMS(Int)= 0.00140845 Iteration 2 RMS(Cart)= 0.00129760 RMS(Int)= 0.00049273 Iteration 3 RMS(Cart)= 0.00000104 RMS(Int)= 0.00049273 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00049273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.58715 0.01562 0.00000 0.08144 0.08166 2.66880 R2 2.64623 0.00603 0.00000 -0.01372 -0.01408 2.63215 R3 2.07553 0.00063 0.00000 0.00095 0.00095 2.07648 R4 4.10419 -0.00442 0.00000 0.04088 0.04137 4.14556 R5 2.06921 0.00067 0.00000 -0.00137 -0.00137 2.06784 R6 2.09203 0.00019 0.00000 -0.00529 -0.00460 2.08743 R7 2.07308 -0.00067 0.00000 0.00230 0.00230 2.07539 R8 2.66682 -0.02215 0.00000 -0.05450 -0.05507 2.61175 R9 2.07288 -0.00042 0.00000 0.00246 0.00246 2.07533 R10 2.08325 -0.00103 0.00000 -0.00706 -0.00706 2.07619 R11 2.61782 0.00117 0.00000 -0.00039 -0.00050 2.61732 R12 2.07466 0.00056 0.00000 0.00801 0.00801 2.08268 R13 2.08463 -0.00020 0.00000 -0.00202 -0.00202 2.08261 R14 3.90952 0.00173 0.00000 -0.09329 -0.09386 3.81567 R15 3.07791 0.01372 0.00000 0.20316 0.20360 3.28151 R16 2.07035 -0.00021 0.00000 0.00648 0.00648 2.07683 R17 2.08708 0.00447 0.00000 -0.00452 -0.00481 2.08228 A1 2.05305 -0.00076 0.00000 0.01735 0.01766 2.07071 A2 2.12571 0.00060 0.00000 -0.01835 -0.01857 2.10713 A3 2.09748 0.00006 0.00000 -0.00036 -0.00051 2.09697 A4 1.70089 -0.00390 0.00000 -0.03712 -0.03757 1.66332 A5 2.14616 0.00330 0.00000 -0.02339 -0.02418 2.12198 A6 2.06784 -0.00349 0.00000 0.00574 0.00565 2.07349 A7 1.80068 0.00073 0.00000 0.00230 0.00117 1.80185 A8 1.52018 0.00187 0.00000 -0.00359 -0.00244 1.51774 A9 2.01025 0.00055 0.00000 0.03378 0.03350 2.04374 A10 2.10377 -0.00105 0.00000 0.00064 0.00081 2.10458 A11 2.04654 0.00453 0.00000 0.01307 0.01259 2.05913 A12 2.12533 -0.00359 0.00000 -0.01518 -0.01493 2.11041 A13 1.60412 -0.00295 0.00000 -0.05791 -0.05811 1.54601 A14 1.58913 -0.00026 0.00000 -0.01771 -0.01939 1.56974 A15 1.87677 0.00207 0.00000 0.03198 0.03236 1.90913 A16 2.01297 -0.00015 0.00000 0.00690 0.00583 2.01880 A17 2.14142 0.00106 0.00000 -0.03614 -0.03615 2.10526 A18 2.05071 -0.00050 0.00000 0.04745 0.04747 2.09818 A19 2.13705 -0.00144 0.00000 -0.05674 -0.05698 2.08007 A20 2.04825 0.00107 0.00000 0.03624 0.03636 2.08461 A21 1.88553 0.00089 0.00000 -0.01151 -0.01216 1.87337 A22 2.01118 -0.00005 0.00000 0.01002 0.00984 2.02102 A23 1.60133 0.00141 0.00000 0.00399 0.00282 1.60415 A24 1.60373 -0.00145 0.00000 0.03683 0.03678 1.64051 A25 2.07805 -0.00382 0.00000 -0.06119 -0.05989 2.01816 A26 1.73458 0.00075 0.00000 0.03032 0.03100 1.76558 A27 2.13478 -0.00202 0.00000 -0.04670 -0.04658 2.08819 A28 2.05622 0.00183 0.00000 0.02344 0.02271 2.07892 A29 1.78051 0.00135 0.00000 -0.01735 -0.01722 1.76329 A30 1.55751 -0.00189 0.00000 0.01201 0.01045 1.56796 A31 2.01393 0.00016 0.00000 0.01538 0.01584 2.02976 A32 2.05631 0.00141 0.00000 -0.00983 -0.01033 2.04598 D1 -1.11324 0.00097 0.00000 0.03900 0.03862 -1.07463 D2 -3.05098 0.00167 0.00000 0.07288 0.07242 -2.97856 D3 0.47048 0.00051 0.00000 0.01548 0.01593 0.48641 D4 1.90207 0.00007 0.00000 0.02679 0.02640 1.92847 D5 -0.03566 0.00077 0.00000 0.06067 0.06021 0.02454 D6 -2.79739 -0.00039 0.00000 0.00327 0.00372 -2.79368 D7 3.02452 -0.00092 0.00000 0.00294 0.00264 3.02716 D8 0.01231 0.00027 0.00000 0.01665 0.01626 0.02856 D9 0.00707 -0.00008 0.00000 0.01633 0.01616 0.02323 D10 -3.00514 0.00111 0.00000 0.03004 0.02978 -2.97537 D11 -3.07986 -0.00395 0.00000 -0.09873 -0.09879 3.10453 D12 -1.06587 -0.00421 0.00000 -0.09473 -0.09381 -1.15968 D13 1.01709 -0.00443 0.00000 -0.04433 -0.04366 0.97343 D14 -0.87277 -0.00164 0.00000 -0.13762 -0.13813 -1.01089 D15 1.14122 -0.00191 0.00000 -0.13361 -0.13314 1.00808 D16 -3.05900 -0.00213 0.00000 -0.08322 -0.08299 3.14120 D17 1.13770 -0.00061 0.00000 -0.10360 -0.10417 1.03353 D18 -3.13149 -0.00087 0.00000 -0.09960 -0.09919 3.05250 D19 -1.04853 -0.00109 0.00000 -0.04920 -0.04904 -1.09757 D20 -0.48639 0.00215 0.00000 -0.00519 -0.00464 -0.49104 D21 1.20499 -0.00132 0.00000 -0.04928 -0.04877 1.15622 D22 3.00611 0.00040 0.00000 -0.04646 -0.04658 2.95954 D23 1.15109 -0.00218 0.00000 0.00661 0.00655 1.15764 D24 3.08394 -0.00078 0.00000 -0.01219 -0.01216 3.07178 D25 -0.49172 -0.00079 0.00000 -0.02837 -0.02820 -0.51992 D26 -1.85941 -0.00119 0.00000 0.01921 0.01896 -1.84045 D27 0.07344 0.00021 0.00000 0.00041 0.00025 0.07369 D28 2.78096 0.00020 0.00000 -0.01576 -0.01579 2.76517 D29 1.81327 -0.00067 0.00000 -0.03165 -0.03138 1.78189 D30 -1.78477 -0.00168 0.00000 -0.05382 -0.05391 -1.83867 D31 -0.00504 -0.00243 0.00000 -0.00011 0.00014 -0.00490 D32 -0.00430 0.00106 0.00000 0.03663 0.03669 0.03239 D33 2.68085 0.00006 0.00000 0.01446 0.01416 2.69501 D34 -1.82261 -0.00069 0.00000 0.06817 0.06821 -1.75440 D35 -2.71193 0.00003 0.00000 -0.01417 -0.01351 -2.72543 D36 -0.02678 -0.00098 0.00000 -0.03634 -0.03604 -0.06282 D37 1.75295 -0.00173 0.00000 0.01737 0.01801 1.77096 D38 -0.99182 -0.00055 0.00000 -0.00724 -0.00743 -0.99926 D39 3.09060 0.00087 0.00000 0.03797 0.03766 3.12826 D40 1.06912 0.00102 0.00000 0.02096 0.02068 1.08979 D41 3.10870 0.00018 0.00000 0.05569 0.05589 -3.11859 D42 0.90794 0.00160 0.00000 0.10091 0.10098 1.00892 D43 -1.11354 0.00175 0.00000 0.08390 0.08400 -1.02954 D44 1.09593 0.00022 0.00000 0.04364 0.04360 1.13953 D45 -1.10483 0.00164 0.00000 0.08885 0.08869 -1.01614 D46 -3.12631 0.00180 0.00000 0.07184 0.07171 -3.05460 D47 -0.00183 0.00044 0.00000 0.01479 0.01432 0.01249 D48 0.48550 0.00172 0.00000 0.01088 0.01113 0.49662 D49 -1.26360 0.00172 0.00000 -0.03181 -0.03236 -1.29595 D50 -3.06046 0.00113 0.00000 -0.01981 -0.01990 -3.08036 Item Value Threshold Converged? Maximum Force 0.022148 0.000450 NO RMS Force 0.003567 0.000300 NO Maximum Displacement 0.139721 0.001800 NO RMS Displacement 0.041791 0.001200 NO Predicted change in Energy=-8.672256D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631848 -3.225106 0.436361 2 6 0 -1.269735 -3.597510 0.414629 3 6 0 -2.954789 -1.871211 0.383671 4 1 0 -3.422769 -3.984369 0.362981 5 1 0 -4.000712 -1.549444 0.290608 6 6 0 -0.855742 -2.736665 -1.560219 7 1 0 0.192563 -3.042484 -1.443537 8 1 0 -1.519773 -3.480114 -2.022199 9 6 0 -1.203844 -1.396099 -1.559498 10 1 0 -0.411432 -0.635240 -1.471107 11 1 0 -2.121805 -1.074554 -2.077681 12 1 0 -0.962884 -4.641815 0.302101 13 1 0 -0.518879 -2.892703 0.814190 14 6 0 -1.919827 -0.961393 0.277735 15 1 0 -2.145717 0.108503 0.167624 16 1 0 -0.939783 -1.210893 0.715266 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.412270 0.000000 3 C 1.392874 2.412565 0.000000 4 H 1.098827 2.188123 2.164455 0.000000 5 H 2.168612 3.415874 1.098249 2.503621 0.000000 6 C 2.716515 2.193733 2.988932 3.441669 3.837433 7 H 3.397744 2.428816 3.823139 4.149853 4.777027 8 H 2.710398 2.452434 3.230487 3.092694 3.902772 9 C 3.060705 2.957655 2.658467 3.913910 3.356915 10 H 3.908463 3.614931 3.381788 4.862992 4.101504 11 H 3.347450 3.647319 2.717862 4.014518 3.060164 12 H 2.193292 1.094255 3.413295 2.546954 4.334893 13 H 2.172069 1.104621 2.676276 3.134948 3.768507 14 C 2.378346 2.718542 1.382078 3.377052 2.162418 15 H 3.379569 3.816135 2.149545 4.291925 2.490967 16 H 2.645359 2.428001 2.146212 3.739183 3.108736 6 7 8 9 10 6 C 0.000000 7 H 1.098218 0.000000 8 H 1.098671 1.859694 0.000000 9 C 1.385024 2.161939 2.158013 0.000000 10 H 2.149730 2.482014 3.102487 1.102105 0.000000 11 H 2.152509 3.103415 2.480371 1.102070 1.867165 12 H 2.666329 2.634420 2.657451 3.749438 4.415994 13 H 2.403257 2.371901 3.064628 2.888493 3.214073 14 C 2.768021 3.428688 3.434195 2.019164 2.332397 15 H 3.569937 4.241711 4.250330 2.476671 2.499267 16 H 2.740962 3.049158 3.602703 2.297516 2.321801 11 12 13 14 15 11 H 0.000000 12 H 4.442050 0.000000 13 H 3.773321 1.875838 0.000000 14 C 2.366766 3.802872 2.445485 0.000000 15 H 2.538028 4.897213 3.474462 1.099012 0.000000 16 H 3.035839 3.455786 1.736499 1.101894 1.869491 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 -1.422342 0.241894 0.337479 2 6 0 -0.864526 1.200621 -0.536702 3 6 0 -0.928345 -1.059994 0.303548 4 1 0 -2.135564 0.541354 1.117902 5 1 0 -1.261642 -1.803491 1.039941 6 6 0 1.162637 1.075746 0.292442 7 1 0 1.487665 1.801611 -0.464895 8 1 0 0.801161 1.503685 1.237578 9 6 0 1.599085 -0.237815 0.243839 10 1 0 2.303092 -0.541157 -0.547990 11 1 0 1.636798 -0.830765 1.172035 12 1 0 -1.105742 2.264410 -0.449747 13 1 0 -0.430735 0.859627 -1.493643 14 6 0 0.110673 -1.336832 -0.564750 15 1 0 0.565385 -2.337363 -0.566879 16 1 0 0.196488 -0.759628 -1.499438 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5246778 3.8284875 2.5375658 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.8544343236 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.117426253660 A.U. after 14 cycles Convg = 0.5822D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.026836228 -0.012559734 0.001586951 2 6 -0.028333053 0.011736521 -0.011166896 3 6 -0.005912736 -0.007915626 0.003397142 4 1 0.001149979 -0.000320091 0.000215073 5 1 -0.000621875 -0.000485210 0.000077234 6 6 0.000477829 -0.008949538 0.006478842 7 1 0.000301586 0.000158965 -0.000507690 8 1 0.000694034 0.000096150 -0.000433933 9 6 -0.002087363 0.002156260 0.004496362 10 1 0.000053685 0.000599712 -0.002653833 11 1 0.001488403 0.000460651 -0.000924692 12 1 -0.001008153 0.000501522 0.000144153 13 1 0.002082125 -0.011119374 0.001073574 14 6 0.003049969 0.014234979 -0.006884091 15 1 0.001088793 0.000938211 0.000765797 16 1 0.000740551 0.010466601 0.004336005 ------------------------------------------------------------------- Cartesian Forces: Max 0.028333053 RMS 0.007557381 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.026511386 RMS 0.003625892 Search for a saddle point. Step number 11 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 10 11 ITU= 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10667 -0.00625 -0.00018 0.00243 0.00535 Eigenvalues --- 0.01089 0.01335 0.01540 0.01959 0.02261 Eigenvalues --- 0.02658 0.02840 0.02956 0.03584 0.03657 Eigenvalues --- 0.03816 0.04149 0.04241 0.04737 0.05213 Eigenvalues --- 0.05390 0.06654 0.07889 0.08515 0.08652 Eigenvalues --- 0.08911 0.15958 0.18010 0.27385 0.32151 Eigenvalues --- 0.33190 0.35366 0.38579 0.38751 0.38956 Eigenvalues --- 0.40139 0.40633 0.41173 0.42243 0.43169 Eigenvalues --- 0.45359 0.61508 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 0.66506 0.58794 -0.18578 -0.16366 -0.14528 R2 D33 D35 D28 D48 1 0.11708 0.11199 -0.10328 0.08576 -0.08361 RFO step: Lambda0=4.923752411D-05 Lambda=-1.62004318D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.380 Iteration 1 RMS(Cart)= 0.04557013 RMS(Int)= 0.00123156 Iteration 2 RMS(Cart)= 0.00120137 RMS(Int)= 0.00037534 Iteration 3 RMS(Cart)= 0.00000101 RMS(Int)= 0.00037534 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66880 -0.02651 0.00000 -0.06998 -0.06990 2.59891 R2 2.63215 0.00514 0.00000 0.00384 0.00386 2.63601 R3 2.07648 -0.00062 0.00000 0.00180 0.00180 2.07829 R4 4.14556 -0.00659 0.00000 -0.14792 -0.14819 3.99737 R5 2.06784 -0.00078 0.00000 0.00460 0.00460 2.07244 R6 2.08743 0.00092 0.00000 -0.01424 -0.01450 2.07293 R7 2.07539 0.00044 0.00000 0.00104 0.00104 2.07643 R8 2.61175 0.01167 0.00000 0.01401 0.01394 2.62569 R9 2.07533 0.00019 0.00000 0.00315 0.00315 2.07848 R10 2.07619 -0.00030 0.00000 -0.00478 -0.00478 2.07141 R11 2.61732 0.00572 0.00000 0.00689 0.00652 2.62383 R12 2.08268 0.00024 0.00000 0.00457 0.00457 2.08725 R13 2.08261 -0.00067 0.00000 -0.00288 -0.00288 2.07974 R14 3.81567 0.00034 0.00000 0.11487 0.11491 3.93058 R15 3.28151 0.00940 0.00000 0.16491 0.16526 3.44676 R16 2.07683 0.00061 0.00000 0.00146 0.00146 2.07829 R17 2.08228 0.00220 0.00000 0.00849 0.00904 2.09131 A1 2.07071 0.00373 0.00000 0.00382 0.00401 2.07472 A2 2.10713 -0.00296 0.00000 -0.00077 -0.00083 2.10631 A3 2.09697 -0.00081 0.00000 -0.00371 -0.00382 2.09315 A4 1.66332 0.00364 0.00000 0.04277 0.04328 1.70660 A5 2.12198 -0.00200 0.00000 -0.03953 -0.03915 2.08283 A6 2.07349 0.00209 0.00000 0.03081 0.02980 2.10328 A7 1.80185 -0.00115 0.00000 -0.05819 -0.05828 1.74357 A8 1.51774 -0.00030 0.00000 0.01867 0.01692 1.53466 A9 2.04374 -0.00071 0.00000 0.00985 0.01039 2.05414 A10 2.10458 -0.00070 0.00000 -0.01051 -0.01049 2.09409 A11 2.05913 -0.00033 0.00000 0.01234 0.01236 2.07148 A12 2.11041 0.00093 0.00000 -0.00373 -0.00386 2.10655 A13 1.54601 0.00150 0.00000 -0.02722 -0.02714 1.51887 A14 1.56974 -0.00157 0.00000 -0.01102 -0.01129 1.55845 A15 1.90913 0.00069 0.00000 0.01481 0.01417 1.92330 A16 2.01880 -0.00007 0.00000 0.00662 0.00632 2.02512 A17 2.10526 -0.00013 0.00000 -0.03491 -0.03486 2.07041 A18 2.09818 -0.00004 0.00000 0.03665 0.03669 2.13487 A19 2.08007 0.00184 0.00000 -0.03176 -0.03172 2.04835 A20 2.08461 -0.00189 0.00000 0.01542 0.01510 2.09971 A21 1.87337 -0.00008 0.00000 -0.00596 -0.00630 1.86706 A22 2.02102 -0.00066 0.00000 0.00481 0.00471 2.02573 A23 1.60415 -0.00039 0.00000 -0.00411 -0.00442 1.59973 A24 1.64051 0.00199 0.00000 0.03604 0.03591 1.67642 A25 2.01816 0.00248 0.00000 -0.01765 -0.01787 2.00029 A26 1.76558 -0.00353 0.00000 -0.02805 -0.02835 1.73723 A27 2.08819 0.00387 0.00000 -0.01399 -0.01382 2.07437 A28 2.07892 -0.00380 0.00000 0.02216 0.02183 2.10075 A29 1.76329 0.00195 0.00000 0.02284 0.02242 1.78571 A30 1.56796 0.00171 0.00000 -0.01617 -0.01499 1.55298 A31 2.02976 -0.00026 0.00000 0.00229 0.00210 2.03187 A32 2.04598 -0.00531 0.00000 -0.06239 -0.06108 1.98489 D1 -1.07463 0.00006 0.00000 -0.01764 -0.01798 -1.09261 D2 -2.97856 -0.00040 0.00000 0.03612 0.03569 -2.94287 D3 0.48641 0.00189 0.00000 0.02990 0.02999 0.51640 D4 1.92847 -0.00038 0.00000 -0.02342 -0.02342 1.90505 D5 0.02454 -0.00084 0.00000 0.03034 0.03025 0.05479 D6 -2.79368 0.00146 0.00000 0.02412 0.02454 -2.76913 D7 3.02716 -0.00108 0.00000 -0.02337 -0.02281 3.00435 D8 0.02856 -0.00041 0.00000 -0.00813 -0.00767 0.02089 D9 0.02323 -0.00047 0.00000 -0.01786 -0.01765 0.00558 D10 -2.97537 0.00020 0.00000 -0.00261 -0.00251 -2.97787 D11 3.10453 0.00114 0.00000 -0.05660 -0.05646 3.04807 D12 -1.15968 0.00110 0.00000 -0.04931 -0.04890 -1.20858 D13 0.97343 0.00055 0.00000 -0.01094 -0.01059 0.96284 D14 -1.01089 -0.00003 0.00000 -0.09958 -0.09974 -1.11063 D15 1.00808 -0.00008 0.00000 -0.09229 -0.09219 0.91590 D16 3.14120 -0.00062 0.00000 -0.05393 -0.05387 3.08732 D17 1.03353 -0.00090 0.00000 -0.08856 -0.08887 0.94466 D18 3.05250 -0.00095 0.00000 -0.08127 -0.08131 2.97119 D19 -1.09757 -0.00149 0.00000 -0.04290 -0.04300 -1.14057 D20 -0.49104 -0.00261 0.00000 -0.02169 -0.02219 -0.51323 D21 1.15622 0.00135 0.00000 0.03700 0.03772 1.19394 D22 2.95954 -0.00015 0.00000 -0.01824 -0.01858 2.94096 D23 1.15764 -0.00224 0.00000 -0.04605 -0.04554 1.11210 D24 3.07178 -0.00064 0.00000 -0.04283 -0.04255 3.02923 D25 -0.51992 -0.00121 0.00000 -0.01650 -0.01633 -0.53625 D26 -1.84045 -0.00143 0.00000 -0.03018 -0.02974 -1.87019 D27 0.07369 0.00017 0.00000 -0.02696 -0.02674 0.04694 D28 2.76517 -0.00040 0.00000 -0.00062 -0.00052 2.76465 D29 1.78189 0.00307 0.00000 -0.00676 -0.00674 1.77516 D30 -1.83867 0.00127 0.00000 -0.03200 -0.03206 -1.87074 D31 -0.00490 0.00279 0.00000 0.01614 0.01603 0.01113 D32 0.03239 0.00080 0.00000 0.03366 0.03375 0.06615 D33 2.69501 -0.00100 0.00000 0.00843 0.00842 2.70343 D34 -1.75440 0.00052 0.00000 0.05656 0.05652 -1.69788 D35 -2.72543 0.00154 0.00000 0.00693 0.00710 -2.71833 D36 -0.06282 -0.00026 0.00000 -0.01830 -0.01823 -0.08104 D37 1.77096 0.00126 0.00000 0.02983 0.02987 1.80083 D38 -0.99926 0.00484 0.00000 0.02148 0.02134 -0.97792 D39 3.12826 0.00122 0.00000 0.03849 0.03873 -3.11620 D40 1.08979 0.00094 0.00000 0.03748 0.03788 1.12767 D41 -3.11859 0.00304 0.00000 0.05850 0.05828 -3.06032 D42 1.00892 -0.00057 0.00000 0.07551 0.07566 1.08459 D43 -1.02954 -0.00086 0.00000 0.07450 0.07482 -0.95473 D44 1.13953 0.00359 0.00000 0.05148 0.05123 1.19077 D45 -1.01614 -0.00002 0.00000 0.06849 0.06862 -0.94751 D46 -3.05460 -0.00031 0.00000 0.06748 0.06777 -2.98683 D47 0.01249 -0.00096 0.00000 0.00523 0.00552 0.01801 D48 0.49662 -0.00113 0.00000 -0.00220 -0.00242 0.49421 D49 -1.29595 0.00242 0.00000 0.03659 0.03676 -1.25920 D50 -3.08036 -0.00060 0.00000 0.01893 0.01900 -3.06136 Item Value Threshold Converged? Maximum Force 0.026511 0.000450 NO RMS Force 0.003626 0.000300 NO Maximum Displacement 0.212630 0.001800 NO RMS Displacement 0.045750 0.001200 NO Predicted change in Energy=-6.554972D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.610614 -3.220816 0.432806 2 6 0 -1.282984 -3.573697 0.367456 3 6 0 -2.949439 -1.867756 0.417834 4 1 0 -3.398551 -3.984612 0.360057 5 1 0 -4.003137 -1.566396 0.338711 6 6 0 -0.864452 -2.761875 -1.540511 7 1 0 0.186057 -3.035180 -1.363069 8 1 0 -1.493318 -3.537132 -1.993315 9 6 0 -1.205150 -1.416272 -1.574165 10 1 0 -0.384649 -0.682439 -1.483389 11 1 0 -2.093363 -1.082080 -2.131482 12 1 0 -1.013724 -4.621831 0.189582 13 1 0 -0.509852 -2.910860 0.775144 14 6 0 -1.932680 -0.926706 0.311920 15 1 0 -2.200838 0.133126 0.192037 16 1 0 -0.930282 -1.136569 0.731308 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.375281 0.000000 3 C 1.394919 2.385340 0.000000 4 H 1.099782 2.155117 2.164745 0.000000 5 H 2.164505 3.380728 1.098799 2.492740 0.000000 6 C 2.674639 2.115316 2.996955 3.395424 3.848635 7 H 3.328814 2.332981 3.790228 4.089010 4.754233 8 H 2.689697 2.370404 3.274255 3.060802 3.952384 9 C 3.042966 2.903521 2.685971 3.892119 3.392692 10 H 3.882021 3.548522 3.405550 4.835933 4.146671 11 H 3.378951 3.620712 2.801636 4.041778 3.159692 12 H 2.138238 1.096688 3.374022 2.474371 4.277209 13 H 2.150923 1.096948 2.677185 3.109634 3.768434 14 C 2.395235 2.726124 1.389457 3.391443 2.167190 15 H 3.387449 3.822795 2.148235 4.291679 2.481565 16 H 2.693827 2.489253 2.170229 3.787021 3.127510 6 7 8 9 10 6 C 0.000000 7 H 1.099887 0.000000 8 H 1.096142 1.862651 0.000000 9 C 1.388473 2.144967 2.181003 0.000000 10 H 2.134837 2.423958 3.104584 1.104524 0.000000 11 H 2.163603 3.098517 2.531091 1.100548 1.870679 12 H 2.544590 2.523423 2.484275 3.663749 4.325896 13 H 2.347380 2.252043 3.003961 2.869927 3.175296 14 C 2.817882 3.426412 3.510195 2.079974 2.383108 15 H 3.628868 4.260725 4.329796 2.551763 2.602064 16 H 2.794121 3.039301 3.674681 2.338587 2.325689 11 12 13 14 15 11 H 0.000000 12 H 4.368385 0.000000 13 H 3.781588 1.877283 0.000000 14 C 2.453604 3.809645 2.485132 0.000000 15 H 2.624312 4.900904 3.530622 1.099783 0.000000 16 H 3.090516 3.528098 1.823949 1.106675 1.875433 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 -1.356537 0.453215 0.314266 2 6 0 -0.653693 1.275324 -0.535173 3 6 0 -1.085159 -0.915020 0.305111 4 1 0 -2.020599 0.875771 1.082374 5 1 0 -1.539021 -1.569920 1.061731 6 6 0 1.274368 0.932335 0.264514 7 1 0 1.663239 1.547342 -0.560287 8 1 0 0.979899 1.473837 1.170929 9 6 0 1.555930 -0.427277 0.270525 10 1 0 2.215522 -0.812629 -0.527232 11 1 0 1.562881 -0.988769 1.217037 12 1 0 -0.719995 2.362561 -0.407726 13 1 0 -0.279834 0.896324 -1.494279 14 6 0 -0.095746 -1.393074 -0.545253 15 1 0 0.195102 -2.451625 -0.478913 16 1 0 0.107825 -0.885903 -1.507576 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4989889 3.8851318 2.5389426 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.9677388468 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.115134719411 A.U. after 13 cycles Convg = 0.9622D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011522386 0.002598588 0.003977999 2 6 0.005650675 -0.008525505 -0.008846532 3 6 0.000974007 0.002270207 0.001780887 4 1 -0.000569220 0.000126685 -0.000174505 5 1 -0.000146038 0.000200677 0.000271457 6 6 0.001753528 -0.000256915 0.005555821 7 1 0.001864469 -0.001078136 -0.004475700 8 1 -0.000514854 0.001506974 -0.004027699 9 6 0.002540121 -0.002060061 0.001891354 10 1 -0.003184442 0.001330167 -0.001032760 11 1 0.000490415 0.000051411 0.002818346 12 1 0.003109047 -0.001181948 0.003056529 13 1 0.005058714 -0.005885126 0.004369412 14 6 -0.004127293 0.003760568 -0.006122066 15 1 0.002529001 -0.000251947 -0.000099981 16 1 -0.003905744 0.007394362 0.001057439 ------------------------------------------------------------------- Cartesian Forces: Max 0.011522386 RMS 0.003837231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013020590 RMS 0.002212217 Search for a saddle point. Step number 12 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 11 12 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10660 -0.00169 -0.00102 0.00443 0.00547 Eigenvalues --- 0.01101 0.01389 0.01549 0.01957 0.02253 Eigenvalues --- 0.02800 0.02885 0.03285 0.03556 0.03721 Eigenvalues --- 0.03798 0.04131 0.04633 0.04970 0.05226 Eigenvalues --- 0.05378 0.06673 0.07883 0.08462 0.08684 Eigenvalues --- 0.08891 0.15938 0.18186 0.29589 0.32410 Eigenvalues --- 0.33311 0.36392 0.38585 0.38767 0.39119 Eigenvalues --- 0.40144 0.40646 0.41213 0.42297 0.44515 Eigenvalues --- 0.45633 0.61575 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.66374 -0.58974 0.18646 0.16313 0.14357 R2 D33 D35 D28 D48 1 -0.11672 -0.11180 0.10358 -0.08673 0.08238 RFO step: Lambda0=2.810003436D-05 Lambda=-6.49042313D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.451 Iteration 1 RMS(Cart)= 0.05743011 RMS(Int)= 0.00244610 Iteration 2 RMS(Cart)= 0.00230966 RMS(Int)= 0.00142448 Iteration 3 RMS(Cart)= 0.00000253 RMS(Int)= 0.00142447 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00142447 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.59891 0.01302 0.00000 0.03524 0.03449 2.63339 R2 2.63601 0.00269 0.00000 -0.00883 -0.01076 2.62525 R3 2.07829 0.00033 0.00000 0.00042 0.00042 2.07871 R4 3.99737 0.00367 0.00000 -0.02208 -0.02273 3.97464 R5 2.07244 0.00140 0.00000 0.00627 0.00627 2.07871 R6 2.07293 0.00442 0.00000 -0.00840 -0.00799 2.06494 R7 2.07643 0.00018 0.00000 0.00298 0.00298 2.07941 R8 2.62569 -0.00002 0.00000 -0.00947 -0.01060 2.61509 R9 2.07848 0.00133 0.00000 0.00698 0.00698 2.08547 R10 2.07141 0.00089 0.00000 0.00181 0.00181 2.07322 R11 2.62383 0.00164 0.00000 -0.00292 -0.00199 2.62184 R12 2.08725 -0.00157 0.00000 0.00087 0.00087 2.08812 R13 2.07974 -0.00181 0.00000 -0.00729 -0.00729 2.07245 R14 3.93058 -0.00252 0.00000 0.01020 0.01143 3.94201 R15 3.44676 0.00914 0.00000 0.17683 0.17786 3.62463 R16 2.07829 -0.00085 0.00000 -0.00164 -0.00164 2.07665 R17 2.09131 0.00018 0.00000 -0.00354 -0.00317 2.08815 A1 2.07472 -0.00047 0.00000 0.00037 0.00084 2.07556 A2 2.10631 0.00069 0.00000 -0.00396 -0.00413 2.10218 A3 2.09315 -0.00033 0.00000 0.00243 0.00202 2.09517 A4 1.70660 -0.00013 0.00000 0.05645 0.05723 1.76384 A5 2.08283 0.00223 0.00000 -0.02038 -0.02116 2.06167 A6 2.10328 -0.00240 0.00000 0.02230 0.02256 2.12584 A7 1.74357 0.00159 0.00000 -0.03445 -0.03292 1.71066 A8 1.53466 0.00032 0.00000 0.00495 0.00128 1.53594 A9 2.05414 -0.00047 0.00000 -0.01003 -0.00972 2.04442 A10 2.09409 -0.00082 0.00000 -0.01072 -0.01083 2.08326 A11 2.07148 0.00153 0.00000 0.01442 0.01449 2.08597 A12 2.10655 -0.00080 0.00000 -0.00541 -0.00552 2.10103 A13 1.51887 0.00265 0.00000 0.04707 0.04452 1.56339 A14 1.55845 0.00301 0.00000 0.08690 0.08739 1.64583 A15 1.92330 -0.00231 0.00000 -0.08655 -0.08713 1.83617 A16 2.02512 0.00020 0.00000 0.02724 0.02378 2.04890 A17 2.07041 0.00065 0.00000 -0.04096 -0.04181 2.02860 A18 2.13487 -0.00190 0.00000 0.00091 0.00417 2.13904 A19 2.04835 0.00090 0.00000 -0.00859 -0.00765 2.04069 A20 2.09971 0.00008 0.00000 0.05693 0.05935 2.15905 A21 1.86706 0.00475 0.00000 0.09792 0.09768 1.96474 A22 2.02573 -0.00086 0.00000 -0.02718 -0.03202 1.99371 A23 1.59973 -0.00170 0.00000 -0.07259 -0.07214 1.52759 A24 1.67642 -0.00362 0.00000 -0.08101 -0.08457 1.59185 A25 2.00029 -0.00190 0.00000 -0.04377 -0.04434 1.95595 A26 1.73723 0.00073 0.00000 -0.02481 -0.02489 1.71233 A27 2.07437 0.00052 0.00000 -0.00725 -0.00837 2.06600 A28 2.10075 -0.00014 0.00000 0.01482 0.01459 2.11534 A29 1.78571 0.00065 0.00000 -0.00235 -0.00227 1.78344 A30 1.55298 -0.00124 0.00000 -0.01100 -0.01054 1.54244 A31 2.03187 -0.00049 0.00000 0.00916 0.00947 2.04134 A32 1.98489 0.00204 0.00000 -0.02709 -0.02772 1.95717 D1 -1.09261 0.00172 0.00000 -0.00981 -0.00789 -1.10050 D2 -2.94287 -0.00077 0.00000 0.00203 0.00281 -2.94006 D3 0.51640 0.00164 0.00000 0.03312 0.03341 0.54981 D4 1.90505 0.00082 0.00000 -0.01878 -0.01743 1.88762 D5 0.05479 -0.00166 0.00000 -0.00693 -0.00672 0.04806 D6 -2.76913 0.00074 0.00000 0.02415 0.02388 -2.74525 D7 3.00435 -0.00105 0.00000 -0.01974 -0.02004 2.98431 D8 0.02089 -0.00033 0.00000 -0.00720 -0.00680 0.01409 D9 0.00558 -0.00025 0.00000 -0.01030 -0.01002 -0.00444 D10 -2.97787 0.00047 0.00000 0.00224 0.00321 -2.97467 D11 3.04807 -0.00088 0.00000 -0.10572 -0.10602 2.94205 D12 -1.20858 -0.00097 0.00000 -0.08583 -0.08280 -1.29139 D13 0.96284 -0.00227 0.00000 -0.06734 -0.06509 0.89775 D14 -1.11063 0.00185 0.00000 -0.12003 -0.12153 -1.23216 D15 0.91590 0.00175 0.00000 -0.10013 -0.09831 0.81758 D16 3.08732 0.00045 0.00000 -0.08164 -0.08060 3.00672 D17 0.94466 0.00151 0.00000 -0.13110 -0.13255 0.81211 D18 2.97119 0.00141 0.00000 -0.11121 -0.10934 2.86185 D19 -1.14057 0.00011 0.00000 -0.09272 -0.09163 -1.23220 D20 -0.51323 -0.00081 0.00000 -0.00621 -0.00668 -0.51991 D21 1.19394 -0.00088 0.00000 0.06327 0.06265 1.25658 D22 2.94096 0.00107 0.00000 0.02635 0.02574 2.96670 D23 1.11210 -0.00220 0.00000 -0.05345 -0.05426 1.05784 D24 3.02923 -0.00076 0.00000 -0.07505 -0.07567 2.95356 D25 -0.53625 -0.00114 0.00000 -0.02875 -0.02954 -0.56579 D26 -1.87019 -0.00148 0.00000 -0.04034 -0.04042 -1.91061 D27 0.04694 -0.00003 0.00000 -0.06194 -0.06183 -0.01489 D28 2.76465 -0.00042 0.00000 -0.01564 -0.01570 2.74895 D29 1.77516 0.00061 0.00000 0.02356 0.02346 1.79862 D30 -1.87074 0.00063 0.00000 0.06046 0.05886 -1.81188 D31 0.01113 -0.00052 0.00000 0.05667 0.05738 0.06851 D32 0.06615 -0.00153 0.00000 0.03639 0.03599 0.10214 D33 2.70343 -0.00151 0.00000 0.07330 0.07139 2.77482 D34 -1.69788 -0.00266 0.00000 0.06950 0.06991 -1.62797 D35 -2.71833 0.00183 0.00000 0.07309 0.07350 -2.64484 D36 -0.08104 0.00185 0.00000 0.11000 0.10889 0.02785 D37 1.80083 0.00070 0.00000 0.10620 0.10742 1.90824 D38 -0.97792 0.00021 0.00000 -0.02735 -0.02921 -1.00712 D39 -3.11620 -0.00083 0.00000 -0.00966 -0.01073 -3.12692 D40 1.12767 -0.00010 0.00000 -0.01627 -0.01782 1.10986 D41 -3.06032 -0.00110 0.00000 -0.01164 -0.01012 -3.07044 D42 1.08459 -0.00215 0.00000 0.00605 0.00836 1.09295 D43 -0.95473 -0.00141 0.00000 -0.00055 0.00127 -0.95346 D44 1.19077 0.00030 0.00000 0.03232 0.02875 1.21952 D45 -0.94751 -0.00075 0.00000 0.05001 0.04723 -0.90028 D46 -2.98683 -0.00001 0.00000 0.04340 0.04014 -2.94669 D47 0.01801 0.00062 0.00000 -0.01891 -0.01811 -0.00011 D48 0.49421 0.00147 0.00000 0.02996 0.02980 0.52401 D49 -1.25920 0.00138 0.00000 0.06399 0.06406 -1.19514 D50 -3.06136 0.00133 0.00000 0.07129 0.07111 -2.99025 Item Value Threshold Converged? Maximum Force 0.013021 0.000450 NO RMS Force 0.002212 0.000300 NO Maximum Displacement 0.231958 0.001800 NO RMS Displacement 0.057435 0.001200 NO Predicted change in Energy=-3.357518D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.630244 -3.189779 0.445965 2 6 0 -1.292573 -3.564773 0.336697 3 6 0 -2.951176 -1.838134 0.446441 4 1 0 -3.427609 -3.945138 0.385516 5 1 0 -4.006762 -1.534208 0.381686 6 6 0 -0.816217 -2.810041 -1.567849 7 1 0 0.252575 -2.995647 -1.365052 8 1 0 -1.370571 -3.588959 -2.105999 9 6 0 -1.223234 -1.483847 -1.545957 10 1 0 -0.433560 -0.720012 -1.427807 11 1 0 -2.133132 -1.118333 -2.037096 12 1 0 -1.064963 -4.623477 0.143431 13 1 0 -0.486610 -2.947437 0.740865 14 6 0 -1.943314 -0.898029 0.322138 15 1 0 -2.225010 0.149146 0.144139 16 1 0 -0.934576 -1.082426 0.733806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393530 0.000000 3 C 1.389223 2.396725 0.000000 4 H 1.100006 2.169203 2.161057 0.000000 5 H 2.154030 3.389991 1.100375 2.479519 0.000000 6 C 2.736849 2.103290 3.091928 3.453035 3.950698 7 H 3.410002 2.367981 3.858155 4.184469 4.829995 8 H 2.873785 2.444060 3.475435 3.250526 4.166543 9 C 2.976178 2.807035 2.661006 3.827246 3.386203 10 H 3.799499 3.456016 3.331876 4.759613 4.087170 11 H 3.271636 3.510912 2.712060 3.941516 3.087710 12 H 2.144090 1.100005 3.377536 2.469989 4.272532 13 H 2.177353 1.092718 2.718699 3.125885 3.810210 14 C 2.395689 2.745032 1.383848 3.389989 2.160113 15 H 3.376942 3.834021 2.137285 4.274070 2.462672 16 H 2.720125 2.539272 2.172637 3.812039 3.125128 6 7 8 9 10 6 C 0.000000 7 H 1.103581 0.000000 8 H 1.097099 1.880325 0.000000 9 C 1.387419 2.120442 2.183312 0.000000 10 H 2.129381 2.377653 3.093347 1.104984 0.000000 11 H 2.194615 3.109268 2.586550 1.096692 1.848902 12 H 2.505774 2.580941 2.494706 3.568803 4.254938 13 H 2.336168 2.232399 3.049192 2.813230 3.109240 14 C 2.915166 3.473980 3.669467 2.086020 2.318050 15 H 3.697620 4.278529 4.445967 2.554731 2.536877 16 H 2.880327 3.078140 3.812780 2.332763 2.248318 11 12 13 14 15 11 H 0.000000 12 H 4.264003 0.000000 13 H 3.711297 1.870970 0.000000 14 C 2.377089 3.831762 2.548998 0.000000 15 H 2.524428 4.911583 3.600965 1.098914 0.000000 16 H 3.019226 3.592295 1.918069 1.105000 1.878749 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 -1.057434 0.960861 0.299726 2 6 0 -0.031490 1.406303 -0.531506 3 6 0 -1.393283 -0.387113 0.289147 4 1 0 -1.493902 1.631279 1.054741 5 1 0 -2.094149 -0.774464 1.043846 6 6 0 1.609598 0.348586 0.250730 7 1 0 2.209291 0.646558 -0.626466 8 1 0 1.687488 0.971363 1.150567 9 6 0 1.201560 -0.976801 0.293022 10 1 0 1.590225 -1.645391 -0.496228 11 1 0 0.904011 -1.492862 1.213826 12 1 0 0.355111 2.424622 -0.377950 13 1 0 0.173616 0.935498 -1.496030 14 6 0 -0.694877 -1.257362 -0.529347 15 1 0 -0.848410 -2.337194 -0.395168 16 1 0 -0.287714 -0.926256 -1.501773 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5033571 3.8600620 2.5137792 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7873497969 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.115256625030 A.U. after 15 cycles Convg = 0.6349D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008184529 -0.004300649 0.002422017 2 6 -0.010689982 -0.009756104 -0.014042266 3 6 -0.004873761 -0.001226193 0.002036963 4 1 0.000547918 0.000167228 0.000107522 5 1 -0.000200548 0.000519303 0.000375624 6 6 -0.002615976 0.002783653 0.012930231 7 1 -0.000385681 -0.004239755 -0.005207062 8 1 -0.000060968 0.001349258 0.000728736 9 6 0.004547194 0.009700863 -0.000584815 10 1 -0.000372795 0.001244231 -0.002928754 11 1 -0.000883766 -0.004249510 -0.003044841 12 1 0.002588264 0.000047770 0.003999787 13 1 0.003532056 -0.001711863 0.005563596 14 6 0.001352422 0.003213205 -0.006071897 15 1 0.003141379 0.001173800 0.001332030 16 1 -0.003810285 0.005284765 0.002383130 ------------------------------------------------------------------- Cartesian Forces: Max 0.014042266 RMS 0.004765965 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007066584 RMS 0.002203235 Search for a saddle point. Step number 13 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10647 -0.00280 0.00219 0.00525 0.00698 Eigenvalues --- 0.01111 0.01452 0.01568 0.02035 0.02255 Eigenvalues --- 0.02772 0.02913 0.03338 0.03534 0.03781 Eigenvalues --- 0.04096 0.04395 0.04704 0.05129 0.05180 Eigenvalues --- 0.05821 0.06672 0.08230 0.08534 0.08728 Eigenvalues --- 0.08899 0.15988 0.18183 0.29988 0.32420 Eigenvalues --- 0.33240 0.36660 0.38590 0.38767 0.39209 Eigenvalues --- 0.40158 0.40646 0.41205 0.42341 0.44781 Eigenvalues --- 0.45994 0.61540 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 0.66513 0.58838 -0.18694 -0.16085 -0.14685 R2 D33 D35 D28 D48 1 0.11706 0.11021 -0.10585 0.08676 -0.08276 RFO step: Lambda0=3.299709914D-05 Lambda=-3.93497227D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.722 Iteration 1 RMS(Cart)= 0.06286422 RMS(Int)= 0.00222610 Iteration 2 RMS(Cart)= 0.00252035 RMS(Int)= 0.00086040 Iteration 3 RMS(Cart)= 0.00000365 RMS(Int)= 0.00086040 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00086040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63339 -0.00580 0.00000 -0.05963 -0.05940 2.57400 R2 2.62525 0.00495 0.00000 0.01177 0.01308 2.63834 R3 2.07871 -0.00052 0.00000 0.00227 0.00227 2.08098 R4 3.97464 -0.00233 0.00000 0.14738 0.14727 4.12191 R5 2.07871 -0.00021 0.00000 -0.00022 -0.00022 2.07849 R6 2.06494 0.00616 0.00000 0.01286 0.01292 2.07785 R7 2.07941 0.00031 0.00000 -0.00035 -0.00035 2.07905 R8 2.61509 0.00576 0.00000 0.00519 0.00626 2.62136 R9 2.08547 -0.00062 0.00000 -0.00005 -0.00005 2.08542 R10 2.07322 -0.00128 0.00000 -0.00398 -0.00398 2.06924 R11 2.62184 0.00316 0.00000 0.00126 0.00025 2.62209 R12 2.08812 0.00028 0.00000 0.00187 0.00187 2.08999 R13 2.07245 0.00068 0.00000 0.00404 0.00404 2.07649 R14 3.94201 0.00149 0.00000 -0.11628 -0.11692 3.82509 R15 3.62463 0.00707 0.00000 0.09816 0.09790 3.72252 R16 2.07665 0.00010 0.00000 0.00308 0.00308 2.07973 R17 2.08815 -0.00062 0.00000 -0.01181 -0.01204 2.07611 A1 2.07556 0.00211 0.00000 0.01922 0.01883 2.09439 A2 2.10218 -0.00123 0.00000 -0.00175 -0.00155 2.10062 A3 2.09517 -0.00094 0.00000 -0.01815 -0.01792 2.07725 A4 1.76384 -0.00077 0.00000 -0.02433 -0.02545 1.73839 A5 2.06167 0.00096 0.00000 0.01925 0.02030 2.08197 A6 2.12584 -0.00155 0.00000 0.00860 0.00699 2.13283 A7 1.71066 0.00341 0.00000 0.04541 0.04502 1.75568 A8 1.53594 -0.00076 0.00000 -0.03734 -0.03557 1.50038 A9 2.04442 -0.00006 0.00000 -0.02271 -0.02242 2.02200 A10 2.08326 0.00041 0.00000 0.00251 0.00229 2.08555 A11 2.08597 0.00000 0.00000 -0.00547 -0.00495 2.08102 A12 2.10103 -0.00045 0.00000 0.00177 0.00148 2.10251 A13 1.56339 -0.00064 0.00000 -0.00288 -0.00273 1.56066 A14 1.64583 -0.00342 0.00000 -0.08419 -0.08306 1.56278 A15 1.83617 0.00653 0.00000 0.05775 0.05463 1.89080 A16 2.04890 -0.00131 0.00000 -0.03945 -0.04070 2.00820 A17 2.02860 0.00144 0.00000 0.01248 0.01282 2.04142 A18 2.13904 -0.00115 0.00000 0.03606 0.03661 2.17565 A19 2.04069 0.00148 0.00000 0.00080 0.00190 2.04259 A20 2.15905 -0.00296 0.00000 -0.03075 -0.03001 2.12904 A21 1.96474 -0.00488 0.00000 -0.06104 -0.06383 1.90092 A22 1.99371 0.00084 0.00000 0.01431 0.01200 2.00572 A23 1.52759 0.00290 0.00000 0.03235 0.03331 1.56090 A24 1.59185 0.00425 0.00000 0.07339 0.07408 1.66594 A25 1.95595 -0.00020 0.00000 -0.02646 -0.02548 1.93048 A26 1.71233 0.00033 0.00000 0.03798 0.03793 1.75026 A27 2.06600 0.00223 0.00000 -0.00618 -0.00549 2.06052 A28 2.11534 -0.00246 0.00000 0.00484 0.00327 2.11861 A29 1.78344 -0.00064 0.00000 -0.06015 -0.05995 1.72349 A30 1.54244 0.00196 0.00000 0.04567 0.04473 1.58716 A31 2.04134 -0.00050 0.00000 -0.00755 -0.00697 2.03437 A32 1.95717 0.00053 0.00000 -0.01569 -0.01524 1.94193 D1 -1.10050 0.00298 0.00000 0.06276 0.06187 -1.03862 D2 -2.94006 -0.00093 0.00000 0.01694 0.01686 -2.92320 D3 0.54981 0.00119 0.00000 0.00448 0.00457 0.55438 D4 1.88762 0.00239 0.00000 0.05615 0.05551 1.94313 D5 0.04806 -0.00152 0.00000 0.01034 0.01049 0.05856 D6 -2.74525 0.00061 0.00000 -0.00213 -0.00179 -2.74705 D7 2.98431 -0.00017 0.00000 0.03478 0.03509 3.01940 D8 0.01409 0.00013 0.00000 0.04243 0.04250 0.05659 D9 -0.00444 0.00044 0.00000 0.03990 0.03995 0.03551 D10 -2.97467 0.00074 0.00000 0.04755 0.04737 -2.92730 D11 2.94205 0.00126 0.00000 -0.08464 -0.08517 2.85688 D12 -1.29139 -0.00021 0.00000 -0.12704 -0.12659 -1.41797 D13 0.89775 -0.00090 0.00000 -0.10437 -0.10590 0.79185 D14 -1.23216 0.00312 0.00000 -0.05698 -0.05719 -1.28935 D15 0.81758 0.00165 0.00000 -0.09937 -0.09861 0.71898 D16 3.00672 0.00095 0.00000 -0.07670 -0.07792 2.92880 D17 0.81211 0.00307 0.00000 -0.08367 -0.08449 0.72761 D18 2.86185 0.00159 0.00000 -0.12607 -0.12591 2.73594 D19 -1.23220 0.00090 0.00000 -0.10339 -0.10522 -1.33742 D20 -0.51991 -0.00136 0.00000 -0.03459 -0.03432 -0.55423 D21 1.25658 -0.00289 0.00000 -0.08588 -0.08622 1.17037 D22 2.96670 0.00055 0.00000 -0.05481 -0.05410 2.91260 D23 1.05784 0.00024 0.00000 0.03982 0.03996 1.09780 D24 2.95356 0.00043 0.00000 -0.00998 -0.00963 2.94393 D25 -0.56579 -0.00184 0.00000 -0.03833 -0.03774 -0.60353 D26 -1.91061 0.00047 0.00000 0.04748 0.04737 -1.86324 D27 -0.01489 0.00066 0.00000 -0.00232 -0.00222 -0.01711 D28 2.74895 -0.00162 0.00000 -0.03066 -0.03033 2.71861 D29 1.79862 0.00181 0.00000 0.10832 0.10820 1.90682 D30 -1.81188 0.00053 0.00000 0.07418 0.07446 -1.73742 D31 0.06851 0.00033 0.00000 0.10363 0.10369 0.17220 D32 0.10214 -0.00140 0.00000 0.07681 0.07663 0.17876 D33 2.77482 -0.00268 0.00000 0.04268 0.04288 2.81770 D34 -1.62797 -0.00287 0.00000 0.07212 0.07211 -1.55586 D35 -2.64484 0.00175 0.00000 0.06033 0.05987 -2.58496 D36 0.02785 0.00047 0.00000 0.02620 0.02613 0.05398 D37 1.90824 0.00028 0.00000 0.05564 0.05536 1.96360 D38 -1.00712 0.00244 0.00000 -0.07974 -0.07929 -1.08642 D39 -3.12692 0.00014 0.00000 -0.06809 -0.06734 3.08892 D40 1.10986 0.00026 0.00000 -0.06599 -0.06409 1.04577 D41 -3.07044 0.00036 0.00000 -0.08450 -0.08408 3.12867 D42 1.09295 -0.00194 0.00000 -0.07285 -0.07213 1.02082 D43 -0.95346 -0.00182 0.00000 -0.07075 -0.06888 -1.02233 D44 1.21952 -0.00033 0.00000 -0.09616 -0.09766 1.12186 D45 -0.90028 -0.00262 0.00000 -0.08451 -0.08570 -0.98599 D46 -2.94669 -0.00250 0.00000 -0.08241 -0.08245 -3.02914 D47 -0.00011 -0.00044 0.00000 0.04057 0.03977 0.03967 D48 0.52401 0.00086 0.00000 -0.00947 -0.00935 0.51466 D49 -1.19514 -0.00057 0.00000 -0.08200 -0.08191 -1.27704 D50 -2.99025 -0.00082 0.00000 -0.03719 -0.03680 -3.02705 Item Value Threshold Converged? Maximum Force 0.007067 0.000450 NO RMS Force 0.002203 0.000300 NO Maximum Displacement 0.205962 0.001800 NO RMS Displacement 0.063114 0.001200 NO Predicted change in Energy=-2.453751D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.631995 -3.209382 0.456541 2 6 0 -1.338659 -3.627417 0.367975 3 6 0 -2.926351 -1.844625 0.452153 4 1 0 -3.457583 -3.934153 0.380560 5 1 0 -3.975657 -1.516988 0.407162 6 6 0 -0.798711 -2.736420 -1.548353 7 1 0 0.267176 -2.886657 -1.305147 8 1 0 -1.279518 -3.574538 -2.063515 9 6 0 -1.261413 -1.428428 -1.567393 10 1 0 -0.502461 -0.625910 -1.511367 11 1 0 -2.194581 -1.148486 -2.075584 12 1 0 -1.128638 -4.687686 0.164317 13 1 0 -0.504719 -3.045084 0.785642 14 6 0 -1.896334 -0.929958 0.288835 15 1 0 -2.162454 0.120770 0.098182 16 1 0 -0.895076 -1.116134 0.700916 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.362100 0.000000 3 C 1.396147 2.388766 0.000000 4 H 1.101210 2.141047 2.157188 0.000000 5 H 2.161495 3.377751 1.100187 2.472204 0.000000 6 C 2.757576 2.181223 3.053552 3.496409 3.924798 7 H 3.407769 2.434496 3.791115 4.220508 4.775942 8 H 2.883265 2.432784 3.468897 3.293447 4.196060 9 C 3.024335 2.930388 2.650246 3.859578 3.357652 10 H 3.883543 3.638709 3.349018 4.822510 4.066677 11 H 3.293977 3.584507 2.722050 3.922724 3.077670 12 H 2.128582 1.099888 3.376036 2.457348 4.268233 13 H 2.158843 1.099552 2.723347 3.110296 3.811264 14 C 2.401061 2.755640 1.387163 3.386901 2.163836 15 H 3.382130 3.847120 2.138133 4.266087 2.462808 16 H 2.730987 2.571801 2.172247 3.822342 3.120409 6 7 8 9 10 6 C 0.000000 7 H 1.103556 0.000000 8 H 1.094993 1.854876 0.000000 9 C 1.387551 2.128800 2.202783 0.000000 10 H 2.131521 2.397049 3.098885 1.105975 0.000000 11 H 2.178982 3.110476 2.592916 1.098831 1.858681 12 H 2.617161 2.711333 2.495015 3.693130 4.438247 13 H 2.372602 2.234350 2.999722 2.953462 3.335965 14 C 2.800596 3.324188 3.592744 2.024149 2.296967 15 H 3.568530 4.113034 4.371248 2.446636 2.429764 16 H 2.773774 2.917168 3.719358 2.318826 2.299710 11 12 13 14 15 11 H 0.000000 12 H 4.321959 0.000000 13 H 3.826139 1.863722 0.000000 14 C 2.393154 3.837366 2.580149 0.000000 15 H 2.517400 4.918780 3.639137 1.100545 0.000000 16 H 3.065732 3.619181 1.969874 1.098631 1.870686 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 -1.397378 0.368129 0.313279 2 6 0 -0.759106 1.271976 -0.481068 3 6 0 -1.042453 -0.981108 0.260234 4 1 0 -2.084515 0.709058 1.103388 5 1 0 -1.479191 -1.684935 0.984320 6 6 0 1.286924 0.992894 0.221506 7 1 0 1.655426 1.510596 -0.680727 8 1 0 1.073226 1.644300 1.075329 9 6 0 1.535691 -0.369233 0.311087 10 1 0 2.229229 -0.803533 -0.432935 11 1 0 1.485448 -0.908438 1.267206 12 1 0 -0.893930 2.346591 -0.289290 13 1 0 -0.371304 1.007342 -1.475348 14 6 0 0.007616 -1.373769 -0.556708 15 1 0 0.395513 -2.397614 -0.445014 16 1 0 0.202335 -0.876700 -1.516915 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5038232 3.8529709 2.4996774 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.7320988775 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.114914447480 A.U. after 14 cycles Convg = 0.6139D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020613736 0.006956023 0.003080040 2 6 0.021796327 -0.012931872 -0.009813861 3 6 -0.001712749 -0.000614980 0.001724332 4 1 -0.000847310 -0.000050176 0.000212102 5 1 0.000369640 0.000114887 -0.000189236 6 6 0.003078721 0.001029462 0.008018095 7 1 -0.000585543 -0.002327614 -0.002709476 8 1 -0.003644062 0.002569769 -0.000124289 9 6 0.004333055 -0.001539319 -0.000610444 10 1 -0.001242274 0.000898493 -0.002324965 11 1 -0.000031110 -0.002350003 -0.001323650 12 1 0.002398537 0.000231894 0.001675363 13 1 0.000806345 -0.002373037 0.001586090 14 6 -0.006735912 0.005582716 -0.006565119 15 1 0.001973095 0.001952044 0.003927084 16 1 0.000656975 0.002851713 0.003437936 ------------------------------------------------------------------- Cartesian Forces: Max 0.021796327 RMS 0.005689166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022213801 RMS 0.002772128 Search for a saddle point. Step number 14 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10631 -0.00539 0.00467 0.00671 0.00836 Eigenvalues --- 0.01213 0.01467 0.01567 0.02250 0.02301 Eigenvalues --- 0.02753 0.02934 0.03383 0.03542 0.03776 Eigenvalues --- 0.04079 0.04550 0.04695 0.05128 0.05307 Eigenvalues --- 0.05776 0.06682 0.08196 0.08500 0.08691 Eigenvalues --- 0.08884 0.15906 0.18180 0.30388 0.32432 Eigenvalues --- 0.33299 0.37068 0.38593 0.38769 0.39277 Eigenvalues --- 0.40163 0.40654 0.41221 0.42341 0.44990 Eigenvalues --- 0.46273 0.61583 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 0.67464 0.57628 -0.18634 -0.15815 -0.14468 R2 D35 D33 D28 D25 1 0.11651 -0.11097 0.10551 0.08910 0.08255 RFO step: Lambda0=1.045087936D-04 Lambda=-7.52057766D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.746 Iteration 1 RMS(Cart)= 0.06555301 RMS(Int)= 0.00221853 Iteration 2 RMS(Cart)= 0.00265781 RMS(Int)= 0.00065083 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00065082 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00065082 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.57400 0.02221 0.00000 0.09108 0.09160 2.66560 R2 2.63834 0.00096 0.00000 -0.00971 -0.00870 2.62964 R3 2.08098 0.00065 0.00000 -0.00010 -0.00010 2.08088 R4 4.12191 -0.00338 0.00000 -0.15715 -0.15737 3.96454 R5 2.07849 -0.00008 0.00000 -0.00218 -0.00218 2.07631 R6 2.07785 0.00175 0.00000 -0.01440 -0.01483 2.06302 R7 2.07905 -0.00031 0.00000 0.00103 0.00103 2.08008 R8 2.62136 0.00299 0.00000 0.00860 0.00910 2.63046 R9 2.08542 -0.00085 0.00000 -0.00166 -0.00166 2.08376 R10 2.06924 -0.00031 0.00000 0.00173 0.00173 2.07097 R11 2.62209 -0.00038 0.00000 -0.02118 -0.02115 2.60094 R12 2.08999 -0.00032 0.00000 -0.00346 -0.00346 2.08653 R13 2.07649 0.00004 0.00000 0.00309 0.00309 2.07958 R14 3.82509 0.00418 0.00000 0.18092 0.18122 4.00631 R15 3.72252 0.00677 0.00000 0.04119 0.04010 3.76262 R16 2.07973 0.00071 0.00000 -0.00024 -0.00024 2.07949 R17 2.07611 0.00449 0.00000 0.00389 0.00353 2.07964 A1 2.09439 -0.00129 0.00000 0.00866 0.00833 2.10271 A2 2.10062 0.00120 0.00000 -0.00936 -0.00919 2.09143 A3 2.07725 0.00001 0.00000 -0.00066 -0.00054 2.07671 A4 1.73839 -0.00156 0.00000 0.03132 0.02967 1.76806 A5 2.08197 0.00175 0.00000 -0.00226 -0.00203 2.07994 A6 2.13283 -0.00246 0.00000 -0.00929 -0.00932 2.12351 A7 1.75568 0.00145 0.00000 0.00197 0.00265 1.75833 A8 1.50038 0.00038 0.00000 -0.00830 -0.00740 1.49298 A9 2.02200 0.00056 0.00000 0.00285 0.00229 2.02429 A10 2.08555 -0.00042 0.00000 0.00247 0.00265 2.08820 A11 2.08102 0.00119 0.00000 -0.00024 -0.00056 2.08046 A12 2.10251 -0.00081 0.00000 -0.00302 -0.00289 2.09962 A13 1.56066 -0.00138 0.00000 -0.00707 -0.00698 1.55368 A14 1.56278 -0.00071 0.00000 -0.06967 -0.06852 1.49426 A15 1.89080 0.00353 0.00000 0.04409 0.04134 1.93214 A16 2.00820 0.00060 0.00000 -0.03053 -0.03142 1.97679 A17 2.04142 0.00141 0.00000 0.02719 0.02755 2.06897 A18 2.17565 -0.00255 0.00000 0.01259 0.01269 2.18834 A19 2.04259 0.00004 0.00000 0.03426 0.03533 2.07792 A20 2.12904 -0.00087 0.00000 -0.02346 -0.02454 2.10450 A21 1.90092 0.00022 0.00000 -0.03398 -0.03501 1.86591 A22 2.00572 0.00009 0.00000 0.00100 0.00086 2.00658 A23 1.56090 0.00146 0.00000 0.00372 0.00449 1.56539 A24 1.66594 0.00002 0.00000 0.01013 0.01000 1.67593 A25 1.93048 -0.00019 0.00000 -0.01519 -0.01472 1.91575 A26 1.75026 0.00070 0.00000 -0.03955 -0.04041 1.70985 A27 2.06052 0.00003 0.00000 0.03402 0.03497 2.09549 A28 2.11861 -0.00045 0.00000 -0.01005 -0.01072 2.10789 A29 1.72349 0.00298 0.00000 0.04192 0.04241 1.76590 A30 1.58716 -0.00173 0.00000 -0.01479 -0.01488 1.57228 A31 2.03437 -0.00035 0.00000 -0.01944 -0.01979 2.01458 A32 1.94193 0.00233 0.00000 0.02570 0.02648 1.96841 D1 -1.03862 0.00166 0.00000 0.00107 0.00128 -1.03735 D2 -2.92320 0.00030 0.00000 -0.02067 -0.02052 -2.94371 D3 0.55438 0.00068 0.00000 0.00929 0.00921 0.56359 D4 1.94313 0.00099 0.00000 -0.00883 -0.00863 1.93450 D5 0.05856 -0.00037 0.00000 -0.03057 -0.03042 0.02813 D6 -2.74705 0.00001 0.00000 -0.00061 -0.00070 -2.74774 D7 3.01940 -0.00057 0.00000 -0.01002 -0.00991 3.00949 D8 0.05659 -0.00024 0.00000 -0.00472 -0.00465 0.05194 D9 0.03551 -0.00002 0.00000 0.00056 0.00071 0.03622 D10 -2.92730 0.00031 0.00000 0.00585 0.00597 -2.92133 D11 2.85688 0.00005 0.00000 -0.07064 -0.07116 2.78572 D12 -1.41797 0.00068 0.00000 -0.10003 -0.09995 -1.51793 D13 0.79185 -0.00153 0.00000 -0.10438 -0.10564 0.68622 D14 -1.28935 0.00187 0.00000 -0.06211 -0.06228 -1.35163 D15 0.71898 0.00250 0.00000 -0.09150 -0.09107 0.62791 D16 2.92880 0.00029 0.00000 -0.09585 -0.09675 2.83205 D17 0.72761 0.00252 0.00000 -0.06063 -0.06121 0.66641 D18 2.73594 0.00315 0.00000 -0.09003 -0.09000 2.64595 D19 -1.33742 0.00094 0.00000 -0.09437 -0.09568 -1.43310 D20 -0.55423 0.00049 0.00000 0.00155 0.00160 -0.55264 D21 1.17037 -0.00118 0.00000 0.03313 0.03170 1.20207 D22 2.91260 0.00062 0.00000 0.03138 0.03112 2.94372 D23 1.09780 -0.00231 0.00000 -0.03400 -0.03365 1.06415 D24 2.94393 0.00166 0.00000 0.00319 0.00326 2.94719 D25 -0.60353 -0.00056 0.00000 0.01167 0.01169 -0.59184 D26 -1.86324 -0.00202 0.00000 -0.02923 -0.02894 -1.89217 D27 -0.01711 0.00194 0.00000 0.00795 0.00797 -0.00914 D28 2.71861 -0.00027 0.00000 0.01644 0.01641 2.73502 D29 1.90682 0.00068 0.00000 0.09440 0.09480 2.00162 D30 -1.73742 -0.00092 0.00000 0.12160 0.12223 -1.61519 D31 0.17220 -0.00123 0.00000 0.09463 0.09547 0.26768 D32 0.17876 -0.00027 0.00000 0.06651 0.06625 0.24501 D33 2.81770 -0.00186 0.00000 0.09371 0.09368 2.91138 D34 -1.55586 -0.00217 0.00000 0.06675 0.06692 -1.48894 D35 -2.58496 0.00125 0.00000 0.04370 0.04316 -2.54181 D36 0.05398 -0.00035 0.00000 0.07090 0.07059 0.12457 D37 1.96360 -0.00066 0.00000 0.04393 0.04383 2.00743 D38 -1.08642 -0.00013 0.00000 -0.07563 -0.07451 -1.16093 D39 3.08892 -0.00127 0.00000 -0.11290 -0.11179 2.97713 D40 1.04577 -0.00089 0.00000 -0.09453 -0.09276 0.95301 D41 3.12867 -0.00077 0.00000 -0.10783 -0.10772 3.02095 D42 1.02082 -0.00191 0.00000 -0.14510 -0.14500 0.87583 D43 -1.02233 -0.00153 0.00000 -0.12673 -0.12596 -1.14829 D44 1.12186 -0.00101 0.00000 -0.10955 -0.10945 1.01241 D45 -0.98599 -0.00215 0.00000 -0.14682 -0.14673 -1.13271 D46 -3.02914 -0.00177 0.00000 -0.12845 -0.12769 3.12636 D47 0.03967 -0.00007 0.00000 0.00531 0.00504 0.04470 D48 0.51466 0.00196 0.00000 -0.00153 -0.00119 0.51347 D49 -1.27704 0.00229 0.00000 0.05604 0.05679 -1.22025 D50 -3.02705 -0.00013 0.00000 0.01860 0.01893 -3.00811 Item Value Threshold Converged? Maximum Force 0.022214 0.000450 NO RMS Force 0.002772 0.000300 NO Maximum Displacement 0.255976 0.001800 NO RMS Displacement 0.065432 0.001200 NO Predicted change in Energy=-4.307455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.657220 -3.178085 0.428825 2 6 0 -1.326477 -3.628512 0.302516 3 6 0 -2.939684 -1.816432 0.478949 4 1 0 -3.489195 -3.892282 0.327424 5 1 0 -3.986117 -1.476094 0.451490 6 6 0 -0.760628 -2.736142 -1.509905 7 1 0 0.295789 -2.858748 -1.218610 8 1 0 -1.185021 -3.628103 -1.984576 9 6 0 -1.272786 -1.462229 -1.605823 10 1 0 -0.577558 -0.604605 -1.622403 11 1 0 -2.242141 -1.283942 -2.095308 12 1 0 -1.138580 -4.687306 0.076981 13 1 0 -0.490851 -3.076441 0.736986 14 6 0 -1.899778 -0.901580 0.340237 15 1 0 -2.120967 0.166373 0.193710 16 1 0 -0.895761 -1.126966 0.730429 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.410574 0.000000 3 C 1.391544 2.432529 0.000000 4 H 1.101155 2.178887 2.152690 0.000000 5 H 2.159457 3.424732 1.100730 2.469877 0.000000 6 C 2.747918 2.097947 3.090258 3.486764 3.979771 7 H 3.396510 2.353318 3.799528 4.217170 4.799551 8 H 2.862585 2.291462 3.525613 3.274806 4.290886 9 C 3.000102 2.887459 2.692635 3.815111 3.405128 10 H 3.892984 3.661994 3.385829 4.805026 4.083969 11 H 3.182973 3.476350 2.719726 3.772030 3.092662 12 H 2.169749 1.098733 3.412838 2.494028 4.308202 13 H 2.190537 1.091704 2.766042 3.134232 3.854803 14 C 2.400842 2.786800 1.391978 3.386844 2.166854 15 H 3.395327 3.878686 2.164065 4.285162 2.498586 16 H 2.720440 2.574171 2.171688 3.812517 3.122499 6 7 8 9 10 6 C 0.000000 7 H 1.102679 0.000000 8 H 1.095909 1.836139 0.000000 9 C 1.376357 2.135563 2.200492 0.000000 10 H 2.142339 2.450907 3.105112 1.104145 0.000000 11 H 2.155565 3.112829 2.573879 1.100468 1.859025 12 H 2.543245 2.660750 2.318207 3.640187 4.457700 13 H 2.288472 2.119091 2.862360 2.950569 3.418217 14 C 2.843643 3.328817 3.653705 2.120046 2.385040 15 H 3.630072 4.121494 4.474257 2.571007 2.504952 16 H 2.761667 2.866638 3.702784 2.390109 2.431035 11 12 13 14 15 11 H 0.000000 12 H 4.185638 0.000000 13 H 3.781793 1.857430 0.000000 14 C 2.489035 3.870458 2.621547 0.000000 15 H 2.712508 4.953474 3.669915 1.100417 0.000000 16 H 3.134034 3.627943 1.991092 1.100499 1.860625 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 -1.189182 0.791201 0.323955 2 6 0 -0.227094 1.449549 -0.470200 3 6 0 -1.342521 -0.589727 0.247002 4 1 0 -1.710864 1.342400 1.121809 5 1 0 -2.006050 -1.104343 0.958695 6 6 0 1.540904 0.519162 0.170070 7 1 0 2.027734 0.843599 -0.764617 8 1 0 1.559178 1.283301 0.955419 9 6 0 1.336721 -0.826848 0.372368 10 1 0 1.861612 -1.551956 -0.274040 11 1 0 1.057868 -1.207593 1.366504 12 1 0 0.008805 2.502433 -0.262834 13 1 0 0.042006 1.085822 -1.463732 14 6 0 -0.492957 -1.322486 -0.576956 15 1 0 -0.475558 -2.420930 -0.513422 16 1 0 -0.119952 -0.897839 -1.521223 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4374420 3.8390254 2.4845246 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4203389081 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.115982994905 A.U. after 15 cycles Convg = 0.8046D-08 -V/T = 1.0054 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.023611325 -0.010890500 -0.000138119 2 6 -0.030618169 0.005863785 -0.003672926 3 6 0.007954679 0.003703921 -0.002293452 4 1 0.001599325 -0.000364600 0.000960114 5 1 0.000619438 -0.000101526 0.000070787 6 6 0.006655351 -0.012206210 0.008841540 7 1 0.003228171 0.001256227 -0.005734303 8 1 -0.004557404 0.003317655 -0.006352029 9 6 -0.003139148 0.009616393 0.000649213 10 1 -0.002052592 -0.000536937 0.001589441 11 1 0.000662025 -0.000215342 0.000886918 12 1 -0.000045652 0.000052759 0.002375678 13 1 0.002297719 -0.000147451 0.008121434 14 6 -0.006197297 -0.000165520 -0.006530415 15 1 0.000221653 -0.001441822 0.001116473 16 1 -0.000239426 0.002259168 0.000109646 ------------------------------------------------------------------- Cartesian Forces: Max 0.030618169 RMS 0.007091340 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025741815 RMS 0.003463605 Search for a saddle point. Step number 15 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10648 -0.00825 0.00506 0.00753 0.00864 Eigenvalues --- 0.01220 0.01449 0.01574 0.02248 0.02324 Eigenvalues --- 0.02765 0.02938 0.03536 0.03548 0.03806 Eigenvalues --- 0.04082 0.04549 0.04758 0.05209 0.05427 Eigenvalues --- 0.06614 0.06863 0.08285 0.08642 0.08797 Eigenvalues --- 0.09090 0.15881 0.18147 0.31224 0.32437 Eigenvalues --- 0.33306 0.38175 0.38596 0.38786 0.39386 Eigenvalues --- 0.40316 0.40662 0.41252 0.42366 0.45428 Eigenvalues --- 0.46722 0.61695 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 0.68035 0.56624 -0.18786 -0.15612 -0.14695 R2 D33 D35 D28 D25 1 0.11720 0.11212 -0.10745 0.08947 0.08332 RFO step: Lambda0=3.062847959D-05 Lambda=-9.85913137D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.939 Iteration 1 RMS(Cart)= 0.08160793 RMS(Int)= 0.00457326 Iteration 2 RMS(Cart)= 0.00498539 RMS(Int)= 0.00184425 Iteration 3 RMS(Cart)= 0.00001001 RMS(Int)= 0.00184423 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00184423 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.66560 -0.02574 0.00000 -0.10287 -0.10389 2.56171 R2 2.62964 0.00291 0.00000 0.01582 0.01340 2.64304 R3 2.08088 -0.00106 0.00000 -0.00058 -0.00058 2.08030 R4 3.96454 0.00546 0.00000 0.07603 0.07627 4.04081 R5 2.07631 -0.00055 0.00000 -0.00077 -0.00077 2.07553 R6 2.06302 0.00582 0.00000 0.02159 0.02213 2.08515 R7 2.08008 -0.00062 0.00000 -0.00182 -0.00182 2.07826 R8 2.63046 -0.00761 0.00000 -0.03466 -0.03607 2.59439 R9 2.08376 0.00144 0.00000 -0.00357 -0.00357 2.08019 R10 2.07097 0.00182 0.00000 0.00827 0.00827 2.07924 R11 2.60094 0.00805 0.00000 0.03065 0.03127 2.63221 R12 2.08653 -0.00173 0.00000 -0.00995 -0.00995 2.07658 R13 2.07958 -0.00101 0.00000 -0.00114 -0.00114 2.07844 R14 4.00631 -0.00565 0.00000 -0.09346 -0.09310 3.91321 R15 3.76262 0.00228 0.00000 -0.03236 -0.03071 3.73191 R16 2.07949 -0.00159 0.00000 -0.00413 -0.00413 2.07536 R17 2.07964 0.00005 0.00000 0.01611 0.01678 2.09642 A1 2.10271 0.00310 0.00000 0.00537 0.00587 2.10858 A2 2.09143 -0.00278 0.00000 -0.00192 -0.00214 2.08929 A3 2.07671 -0.00029 0.00000 -0.00219 -0.00267 2.07405 A4 1.76806 0.00108 0.00000 0.01122 0.01124 1.77929 A5 2.07994 -0.00085 0.00000 -0.01411 -0.01575 2.06419 A6 2.12351 -0.00054 0.00000 0.00033 0.00105 2.12456 A7 1.75833 0.00053 0.00000 0.00649 0.00836 1.76669 A8 1.49298 0.00137 0.00000 0.00931 0.00709 1.50007 A9 2.02429 0.00036 0.00000 0.00476 0.00554 2.02982 A10 2.08820 -0.00099 0.00000 -0.01097 -0.01106 2.07714 A11 2.08046 0.00227 0.00000 0.01164 0.01139 2.09185 A12 2.09962 -0.00118 0.00000 -0.00059 -0.00045 2.09917 A13 1.55368 0.00524 0.00000 0.13160 0.13301 1.68669 A14 1.49426 0.00490 0.00000 0.05805 0.05405 1.54831 A15 1.93214 -0.00487 0.00000 -0.08719 -0.09031 1.84183 A16 1.97679 0.00266 0.00000 0.05506 0.04817 2.02496 A17 2.06897 0.00000 0.00000 0.00233 0.00320 2.07217 A18 2.18834 -0.00400 0.00000 -0.08268 -0.08090 2.10744 A19 2.07792 0.00189 0.00000 0.04238 0.04133 2.11925 A20 2.10450 -0.00152 0.00000 -0.02597 -0.02345 2.08105 A21 1.86591 0.00200 0.00000 0.04551 0.04032 1.90622 A22 2.00658 -0.00008 0.00000 0.00029 -0.00139 2.00518 A23 1.56539 -0.00212 0.00000 -0.04664 -0.04517 1.52022 A24 1.67593 -0.00061 0.00000 -0.03758 -0.03532 1.64062 A25 1.91575 -0.00114 0.00000 -0.01295 -0.01484 1.90092 A26 1.70985 -0.00210 0.00000 -0.05941 -0.05952 1.65033 A27 2.09549 0.00222 0.00000 0.02196 0.02152 2.11701 A28 2.10789 -0.00271 0.00000 -0.02190 -0.02099 2.08690 A29 1.76590 -0.00029 0.00000 0.05022 0.05245 1.81835 A30 1.57228 0.00312 0.00000 0.03714 0.03429 1.60657 A31 2.01458 0.00016 0.00000 -0.01038 -0.01101 2.00357 A32 1.96841 -0.00192 0.00000 0.01489 0.01330 1.98171 D1 -1.03735 -0.00004 0.00000 -0.00003 0.00298 -1.03437 D2 -2.94371 -0.00105 0.00000 -0.00960 -0.00802 -2.95173 D3 0.56359 0.00215 0.00000 0.01815 0.01875 0.58234 D4 1.93450 0.00015 0.00000 0.00838 0.01014 1.94464 D5 0.02813 -0.00085 0.00000 -0.00118 -0.00086 0.02728 D6 -2.74774 0.00234 0.00000 0.02657 0.02591 -2.72184 D7 3.00949 0.00002 0.00000 0.01286 0.01173 3.02121 D8 0.05194 -0.00044 0.00000 0.01242 0.01250 0.06443 D9 0.03622 0.00007 0.00000 0.00450 0.00459 0.04081 D10 -2.92133 -0.00039 0.00000 0.00406 0.00536 -2.91597 D11 2.78572 0.00079 0.00000 -0.07032 -0.07220 2.71352 D12 -1.51793 0.00273 0.00000 -0.03000 -0.02628 -1.54420 D13 0.68622 -0.00048 0.00000 -0.11162 -0.10748 0.57874 D14 -1.35163 0.00044 0.00000 -0.07923 -0.08211 -1.43374 D15 0.62791 0.00238 0.00000 -0.03891 -0.03618 0.59172 D16 2.83205 -0.00082 0.00000 -0.12053 -0.11739 2.71466 D17 0.66641 0.00105 0.00000 -0.07274 -0.07510 0.59131 D18 2.64595 0.00300 0.00000 -0.03242 -0.02918 2.61677 D19 -1.43310 -0.00021 0.00000 -0.11404 -0.11038 -1.54347 D20 -0.55264 -0.00184 0.00000 -0.04126 -0.04144 -0.59408 D21 1.20207 0.00025 0.00000 -0.02236 -0.02382 1.17824 D22 2.94372 0.00150 0.00000 -0.01064 -0.01099 2.93273 D23 1.06415 0.00137 0.00000 0.02157 0.01877 1.08292 D24 2.94719 0.00039 0.00000 0.05049 0.04932 2.99650 D25 -0.59184 -0.00051 0.00000 0.01817 0.01737 -0.57447 D26 -1.89217 0.00089 0.00000 0.02223 0.02067 -1.87151 D27 -0.00914 -0.00009 0.00000 0.05114 0.05122 0.04208 D28 2.73502 -0.00099 0.00000 0.01882 0.01927 2.75430 D29 2.00162 0.00053 0.00000 0.14129 0.13908 2.14070 D30 -1.61519 0.00123 0.00000 0.18117 0.17993 -1.43526 D31 0.26768 0.00111 0.00000 0.15297 0.15141 0.41909 D32 0.24501 -0.00292 0.00000 0.03168 0.03155 0.27656 D33 2.91138 -0.00222 0.00000 0.07156 0.07240 2.98378 D34 -1.48894 -0.00234 0.00000 0.04336 0.04388 -1.44505 D35 -2.54181 0.00119 0.00000 0.10813 0.10871 -2.43310 D36 0.12457 0.00189 0.00000 0.14801 0.14955 0.27412 D37 2.00743 0.00177 0.00000 0.11981 0.12104 2.12848 D38 -1.16093 0.00304 0.00000 -0.12878 -0.13137 -1.29230 D39 2.97713 0.00146 0.00000 -0.14751 -0.14857 2.82856 D40 0.95301 0.00063 0.00000 -0.14999 -0.15296 0.80005 D41 3.02095 0.00143 0.00000 -0.16521 -0.16560 2.85535 D42 0.87583 -0.00015 0.00000 -0.18393 -0.18280 0.69302 D43 -1.14829 -0.00098 0.00000 -0.18642 -0.18719 -1.33548 D44 1.01241 0.00178 0.00000 -0.15855 -0.16007 0.85234 D45 -1.13271 0.00019 0.00000 -0.17728 -0.17728 -1.30999 D46 3.12636 -0.00064 0.00000 -0.17976 -0.18167 2.94469 D47 0.04470 0.00057 0.00000 0.05211 0.05253 0.09723 D48 0.51347 -0.00187 0.00000 -0.04754 -0.04749 0.46598 D49 -1.22025 -0.00103 0.00000 0.00160 0.00348 -1.21677 D50 -3.00811 -0.00225 0.00000 -0.07125 -0.07015 -3.07827 Item Value Threshold Converged? Maximum Force 0.025742 0.000450 NO RMS Force 0.003464 0.000300 NO Maximum Displacement 0.332993 0.001800 NO RMS Displacement 0.081858 0.001200 NO Predicted change in Energy=-6.761575D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.645673 -3.160757 0.396394 2 6 0 -1.376918 -3.631521 0.317110 3 6 0 -2.898090 -1.785878 0.442978 4 1 0 -3.492983 -3.852123 0.270115 5 1 0 -3.938267 -1.432517 0.391498 6 6 0 -0.686668 -2.739771 -1.499669 7 1 0 0.386319 -2.767382 -1.255379 8 1 0 -1.079684 -3.609686 -2.046861 9 6 0 -1.324685 -1.503834 -1.574339 10 1 0 -0.753771 -0.568157 -1.652439 11 1 0 -2.352708 -1.452548 -1.961950 12 1 0 -1.230477 -4.698318 0.100739 13 1 0 -0.533380 -3.110628 0.801501 14 6 0 -1.858537 -0.896037 0.331893 15 1 0 -2.039178 0.182415 0.229774 16 1 0 -0.862276 -1.164354 0.739560 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355597 0.000000 3 C 1.398634 2.395038 0.000000 4 H 1.100849 2.128053 2.157116 0.000000 5 H 2.158157 3.376636 1.099766 2.463231 0.000000 6 C 2.758620 2.138305 3.094217 3.499267 3.982252 7 H 3.475064 2.515643 3.825586 4.307294 4.816235 8 H 2.936554 2.382683 3.582202 3.354275 4.342483 9 C 2.893820 2.847343 2.573854 3.690257 3.271150 10 H 3.807701 3.694813 3.236004 4.688703 3.881472 11 H 2.926703 3.300637 2.488419 3.469914 2.837802 12 H 2.110517 1.098324 3.373480 2.421501 4.252308 13 H 2.151372 1.103413 2.734109 3.097004 3.818038 14 C 2.398479 2.777598 1.372890 3.378414 2.148638 15 H 3.401823 3.871993 2.158093 4.288669 2.498139 16 H 2.698869 2.555432 2.149137 3.790132 3.107214 6 7 8 9 10 6 C 0.000000 7 H 1.100791 0.000000 8 H 1.100287 1.866838 0.000000 9 C 1.392904 2.150773 2.172076 0.000000 10 H 2.178016 2.508796 3.084265 1.098879 0.000000 11 H 2.155536 3.119343 2.506201 1.099865 1.853253 12 H 2.587072 2.860350 2.412476 3.608253 4.512108 13 H 2.335898 2.279127 2.942902 2.975327 3.540418 14 C 2.850834 3.325769 3.691743 2.070781 2.294687 15 H 3.655056 4.097563 4.525895 2.570751 2.399658 16 H 2.743524 2.847537 3.713631 2.383946 2.467567 11 12 13 14 15 11 H 0.000000 12 H 4.006134 0.000000 13 H 3.700790 1.870233 0.000000 14 C 2.411560 3.860729 2.623163 0.000000 15 H 2.752283 4.948960 3.665847 1.098234 0.000000 16 H 3.098806 3.610065 1.974840 1.109379 1.859776 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 -1.053548 0.920833 0.326152 2 6 0 -0.087277 1.464083 -0.454132 3 6 0 -1.362516 -0.440549 0.240381 4 1 0 -1.495461 1.515256 1.140548 5 1 0 -2.068339 -0.873911 0.963912 6 6 0 1.632229 0.327538 0.115001 7 1 0 2.197647 0.476446 -0.817667 8 1 0 1.819983 1.058899 0.915308 9 6 0 1.155171 -0.946867 0.412474 10 1 0 1.535898 -1.836943 -0.107474 11 1 0 0.722304 -1.140292 1.404904 12 1 0 0.248314 2.485788 -0.230941 13 1 0 0.106473 1.098322 -1.476971 14 6 0 -0.631657 -1.256388 -0.587314 15 1 0 -0.762101 -2.346767 -0.573990 16 1 0 -0.219127 -0.848686 -1.532998 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4583701 3.9343408 2.5402810 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 143.0193580291 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.117379092909 A.U. after 14 cycles Convg = 0.7977D-08 -V/T = 1.0055 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029816656 0.010067583 0.003630386 2 6 0.031523642 -0.014484955 -0.004142009 3 6 -0.013975518 -0.006699322 0.003685935 4 1 -0.002141980 0.000223018 0.000328204 5 1 -0.001190774 0.000053568 0.000103248 6 6 -0.006851079 0.009960441 0.000971365 7 1 -0.001226703 -0.001755775 -0.000922132 8 1 -0.000466042 0.001084031 0.002379333 9 6 0.006065664 -0.004455651 -0.002509430 10 1 0.002739130 -0.000324591 -0.000524126 11 1 0.000745037 -0.000059583 -0.004764835 12 1 0.004461018 -0.001420607 0.000854064 13 1 0.000052524 -0.003675116 0.000424130 14 6 0.013198876 0.006828205 0.003213442 15 1 -0.000701750 -0.000142961 -0.000674707 16 1 -0.002415390 0.004801714 -0.002052867 ------------------------------------------------------------------- Cartesian Forces: Max 0.031523642 RMS 0.007957543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.033634124 RMS 0.004330770 Search for a saddle point. Step number 16 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 15 16 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10638 -0.00323 0.00506 0.00797 0.00977 Eigenvalues --- 0.01231 0.01453 0.01581 0.02290 0.02326 Eigenvalues --- 0.02772 0.02984 0.03536 0.03599 0.03822 Eigenvalues --- 0.04077 0.04627 0.04772 0.05228 0.05450 Eigenvalues --- 0.06637 0.06921 0.08405 0.08663 0.08836 Eigenvalues --- 0.09628 0.15862 0.18154 0.31877 0.32450 Eigenvalues --- 0.33340 0.38593 0.38722 0.39037 0.39480 Eigenvalues --- 0.40658 0.40674 0.41347 0.42395 0.45809 Eigenvalues --- 0.47497 0.62007 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 0.68188 0.56016 -0.18824 -0.15079 -0.14942 R2 D35 D33 D28 D25 1 0.11850 -0.11212 0.10764 0.08714 0.08232 RFO step: Lambda0=5.889484417D-05 Lambda=-6.26323901D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08410772 RMS(Int)= 0.00448331 Iteration 2 RMS(Cart)= 0.00514043 RMS(Int)= 0.00142055 Iteration 3 RMS(Cart)= 0.00000624 RMS(Int)= 0.00142054 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00142054 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56171 0.03363 0.00000 0.04447 0.04389 2.60559 R2 2.64304 0.00036 0.00000 -0.00469 -0.00550 2.63754 R3 2.08030 0.00147 0.00000 0.00005 0.00005 2.08035 R4 4.04081 0.00027 0.00000 -0.01449 -0.01445 4.02636 R5 2.07553 0.00181 0.00000 0.00100 0.00100 2.07653 R6 2.08515 -0.00084 0.00000 -0.00778 -0.00737 2.07778 R7 2.07826 0.00114 0.00000 0.00075 0.00075 2.07901 R8 2.59439 0.01660 0.00000 0.01959 0.01937 2.61375 R9 2.08019 -0.00136 0.00000 0.00239 0.00239 2.08258 R10 2.07924 -0.00187 0.00000 -0.00374 -0.00374 2.07550 R11 2.63221 -0.00694 0.00000 -0.01250 -0.01237 2.61984 R12 2.07658 0.00118 0.00000 0.00600 0.00600 2.08258 R13 2.07844 0.00098 0.00000 -0.00079 -0.00079 2.07766 R14 3.91321 0.00655 0.00000 0.01905 0.01902 3.93223 R15 3.73191 0.00475 0.00000 -0.02388 -0.02315 3.70876 R16 2.07536 0.00004 0.00000 0.00161 0.00161 2.07698 R17 2.09642 -0.00138 0.00000 -0.01196 -0.01182 2.08460 A1 2.10858 -0.00369 0.00000 -0.00715 -0.00747 2.10111 A2 2.08929 0.00350 0.00000 0.00440 0.00461 2.09390 A3 2.07405 0.00006 0.00000 0.00253 0.00248 2.07653 A4 1.77929 -0.00114 0.00000 -0.02130 -0.02259 1.75670 A5 2.06419 0.00186 0.00000 0.01347 0.01278 2.07697 A6 2.12456 -0.00068 0.00000 -0.00122 -0.00089 2.12367 A7 1.76669 0.00211 0.00000 -0.00859 -0.00635 1.76034 A8 1.50007 -0.00185 0.00000 0.00853 0.00725 1.50732 A9 2.02982 -0.00095 0.00000 -0.00439 -0.00405 2.02577 A10 2.07714 0.00076 0.00000 0.00610 0.00600 2.08314 A11 2.09185 -0.00243 0.00000 -0.00587 -0.00604 2.08581 A12 2.09917 0.00155 0.00000 0.00135 0.00140 2.10058 A13 1.68669 -0.00457 0.00000 -0.08351 -0.08150 1.60519 A14 1.54831 -0.00294 0.00000 -0.00159 -0.00028 1.54803 A15 1.84183 0.00806 0.00000 0.05586 0.04983 1.89166 A16 2.02496 -0.00001 0.00000 -0.01216 -0.01336 2.01160 A17 2.07217 -0.00079 0.00000 -0.00623 -0.00544 2.06673 A18 2.10744 0.00041 0.00000 0.02897 0.02934 2.13678 A19 2.11925 -0.00152 0.00000 -0.03376 -0.03449 2.08476 A20 2.08105 0.00008 0.00000 0.02318 0.02475 2.10580 A21 1.90622 -0.00305 0.00000 0.00085 -0.00557 1.90066 A22 2.00518 0.00062 0.00000 0.00101 0.00058 2.00577 A23 1.52022 0.00281 0.00000 0.02339 0.02663 1.54685 A24 1.64062 0.00261 0.00000 -0.00221 -0.00009 1.64052 A25 1.90092 0.00019 0.00000 0.02155 0.02064 1.92156 A26 1.65033 0.00464 0.00000 0.05231 0.05086 1.70119 A27 2.11701 -0.00196 0.00000 -0.01848 -0.01852 2.09848 A28 2.08690 0.00145 0.00000 0.00831 0.00896 2.09586 A29 1.81835 -0.00063 0.00000 -0.04512 -0.04256 1.77579 A30 1.60657 -0.00328 0.00000 -0.01945 -0.02128 1.58529 A31 2.00357 0.00018 0.00000 0.01479 0.01448 2.01804 A32 1.98171 0.00407 0.00000 -0.00502 -0.00639 1.97533 D1 -1.03437 0.00334 0.00000 -0.01567 -0.01294 -1.04731 D2 -2.95173 0.00075 0.00000 0.00288 0.00424 -2.94749 D3 0.58234 0.00025 0.00000 -0.01912 -0.01863 0.56371 D4 1.94464 0.00234 0.00000 -0.01705 -0.01538 1.92926 D5 0.02728 -0.00025 0.00000 0.00150 0.00180 0.02907 D6 -2.72184 -0.00075 0.00000 -0.02050 -0.02107 -2.74291 D7 3.02121 -0.00051 0.00000 -0.01112 -0.01202 3.00919 D8 0.06443 0.00002 0.00000 -0.02090 -0.02065 0.04379 D9 0.04081 0.00016 0.00000 -0.00994 -0.00981 0.03100 D10 -2.91597 0.00069 0.00000 -0.01972 -0.01844 -2.93441 D11 2.71352 -0.00015 0.00000 0.12340 0.12302 2.83654 D12 -1.54420 -0.00065 0.00000 0.10830 0.10869 -1.43551 D13 0.57874 0.00003 0.00000 0.14624 0.14813 0.72686 D14 -1.43374 0.00225 0.00000 0.12694 0.12645 -1.30729 D15 0.59172 0.00175 0.00000 0.11184 0.11212 0.70384 D16 2.71466 0.00242 0.00000 0.14979 0.15155 2.86622 D17 0.59131 0.00098 0.00000 0.12389 0.12353 0.71484 D18 2.61677 0.00048 0.00000 0.10880 0.10920 2.72597 D19 -1.54347 0.00115 0.00000 0.14674 0.14863 -1.39484 D20 -0.59408 -0.00066 0.00000 0.04292 0.04275 -0.55133 D21 1.17824 -0.00317 0.00000 0.02304 0.02059 1.19884 D22 2.93273 -0.00175 0.00000 0.01755 0.01696 2.94968 D23 1.08292 -0.00167 0.00000 0.00429 0.00156 1.08447 D24 2.99650 0.00010 0.00000 -0.02056 -0.02178 2.97473 D25 -0.57447 -0.00074 0.00000 -0.00443 -0.00485 -0.57932 D26 -1.87151 -0.00104 0.00000 -0.00610 -0.00764 -1.87914 D27 0.04208 0.00072 0.00000 -0.03096 -0.03097 0.01111 D28 2.75430 -0.00011 0.00000 -0.01483 -0.01404 2.74025 D29 2.14070 -0.00096 0.00000 -0.16109 -0.16307 1.97763 D30 -1.43526 -0.00299 0.00000 -0.18593 -0.18634 -1.62161 D31 0.41909 -0.00175 0.00000 -0.17594 -0.17723 0.24186 D32 0.27656 -0.00028 0.00000 -0.09236 -0.09257 0.18399 D33 2.98378 -0.00231 0.00000 -0.11720 -0.11584 2.86793 D34 -1.44505 -0.00107 0.00000 -0.10721 -0.10673 -1.55179 D35 -2.43310 0.00076 0.00000 -0.11678 -0.11790 -2.55099 D36 0.27412 -0.00127 0.00000 -0.14162 -0.14117 0.13295 D37 2.12848 -0.00003 0.00000 -0.13163 -0.13206 1.99642 D38 -1.29230 -0.00100 0.00000 0.14899 0.14753 -1.14477 D39 2.82856 -0.00040 0.00000 0.16193 0.16151 2.99007 D40 0.80005 0.00050 0.00000 0.15972 0.15828 0.95833 D41 2.85535 0.00005 0.00000 0.17612 0.17523 3.03058 D42 0.69302 0.00065 0.00000 0.18906 0.18921 0.88224 D43 -1.33548 0.00155 0.00000 0.18685 0.18598 -1.14951 D44 0.85234 -0.00066 0.00000 0.17380 0.17306 1.02539 D45 -1.30999 -0.00006 0.00000 0.18674 0.18703 -1.12295 D46 2.94469 0.00084 0.00000 0.18453 0.18380 3.12849 D47 0.09723 0.00013 0.00000 -0.05734 -0.05727 0.03996 D48 0.46598 0.00298 0.00000 0.03928 0.03931 0.50529 D49 -1.21677 -0.00063 0.00000 -0.01074 -0.00809 -1.22486 D50 -3.07827 0.00166 0.00000 0.04659 0.04771 -3.03055 Item Value Threshold Converged? Maximum Force 0.033634 0.000450 NO RMS Force 0.004331 0.000300 NO Maximum Displacement 0.353588 0.001800 NO RMS Displacement 0.083671 0.001200 NO Predicted change in Energy=-4.300686D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.639381 -3.185614 0.426247 2 6 0 -1.334318 -3.620919 0.334227 3 6 0 -2.928325 -1.820296 0.447818 4 1 0 -3.467215 -3.904428 0.326628 5 1 0 -3.976372 -1.489923 0.394797 6 6 0 -0.758821 -2.750308 -1.523336 7 1 0 0.311663 -2.881353 -1.296573 8 1 0 -1.235582 -3.595147 -2.038333 9 6 0 -1.268497 -1.462242 -1.579058 10 1 0 -0.576158 -0.604839 -1.572058 11 1 0 -2.244973 -1.265437 -2.044407 12 1 0 -1.140081 -4.683727 0.133760 13 1 0 -0.503666 -3.053194 0.777662 14 6 0 -1.899542 -0.904183 0.323646 15 1 0 -2.122598 0.162599 0.181459 16 1 0 -0.903109 -1.132083 0.738447 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378821 0.000000 3 C 1.395725 2.407489 0.000000 4 H 1.100875 2.151670 2.156084 0.000000 5 H 2.159607 3.394887 1.100164 2.468547 0.000000 6 C 2.743514 2.130657 3.075242 3.477033 3.952270 7 H 3.430647 2.432225 3.829655 4.238086 4.814982 8 H 2.865750 2.374753 3.492337 3.266325 4.226584 9 C 2.978352 2.885287 2.644136 3.798720 3.351038 10 H 3.861413 3.647666 3.330154 4.780221 4.026580 11 H 3.153850 3.469220 2.643109 3.752327 2.999642 12 H 2.139578 1.098853 3.390529 2.461719 4.279378 13 H 2.168480 1.099513 2.740037 3.116192 3.827543 14 C 2.400586 2.774931 1.383139 3.385126 2.159022 15 H 3.396692 3.867781 2.156853 4.285998 2.492553 16 H 2.707231 2.558054 2.158611 3.798702 3.113052 6 7 8 9 10 6 C 0.000000 7 H 1.102056 0.000000 8 H 1.098307 1.858407 0.000000 9 C 1.386358 2.142564 2.182041 0.000000 10 H 2.153782 2.458991 3.097450 1.102054 0.000000 11 H 2.164487 3.115578 2.538987 1.099448 1.855923 12 H 2.574769 2.720654 2.431484 3.650781 4.457034 13 H 2.334830 2.235339 2.959601 2.944525 3.394242 14 C 2.849695 3.379902 3.641576 2.080848 2.331233 15 H 3.640225 4.168435 4.453642 2.543426 2.460744 16 H 2.784804 2.945662 3.726625 2.369250 2.392345 11 12 13 14 15 11 H 0.000000 12 H 4.201179 0.000000 13 H 3.767267 1.865012 0.000000 14 C 2.420228 3.859765 2.602469 0.000000 15 H 2.647403 4.945149 3.649346 1.099089 0.000000 16 H 3.092355 3.610537 1.962591 1.103122 1.863757 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 -1.222123 0.727539 0.320072 2 6 0 -0.342269 1.424806 -0.480442 3 6 0 -1.277291 -0.665873 0.261714 4 1 0 -1.772832 1.250156 1.117265 5 1 0 -1.891536 -1.212388 0.992731 6 6 0 1.515702 0.618575 0.181099 7 1 0 2.037488 0.982478 -0.718813 8 1 0 1.491417 1.321109 1.024980 9 6 0 1.364120 -0.749333 0.347951 10 1 0 1.909866 -1.439821 -0.315307 11 1 0 1.089103 -1.167561 1.326848 12 1 0 -0.182833 2.495296 -0.290423 13 1 0 -0.062323 1.064727 -1.480893 14 6 0 -0.405820 -1.348018 -0.567919 15 1 0 -0.328774 -2.442843 -0.509459 16 1 0 -0.083482 -0.897324 -1.521780 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4442276 3.8849088 2.5058283 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6741092026 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113496887646 A.U. after 15 cycles Convg = 0.2623D-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 -0.005043652 0.000847817 0.001976438 2 6 0.004183209 -0.004754577 -0.005972932 3 6 -0.002683367 -0.001597754 0.001085035 4 1 -0.000351692 -0.000103047 0.000491337 5 1 -0.000180026 -0.000010199 -0.000025521 6 6 -0.000301290 0.000737975 0.004546828 7 1 -0.000294478 -0.001042462 -0.002333709 8 1 -0.001576993 0.002008602 -0.000524500 9 6 0.002050085 0.001048146 0.000181966 10 1 0.000199493 -0.000200964 -0.000487641 11 1 0.000552397 -0.000977180 -0.001661324 12 1 0.002088813 -0.000139381 0.001449017 13 1 0.000558358 -0.002660943 0.002800229 14 6 0.000959396 0.003160958 -0.002397745 15 1 0.000306483 -0.000190978 0.000785152 16 1 -0.000466735 0.003873987 0.000087369 ------------------------------------------------------------------- Cartesian Forces: Max 0.005972932 RMS 0.002121022 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005967665 RMS 0.001093322 Search for a saddle point. Step number 17 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 14 15 16 17 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10750 0.00037 0.00382 0.00759 0.01094 Eigenvalues --- 0.01199 0.01461 0.01595 0.02305 0.02311 Eigenvalues --- 0.02771 0.02970 0.03479 0.03624 0.03792 Eigenvalues --- 0.04080 0.04615 0.04769 0.05184 0.05362 Eigenvalues --- 0.06563 0.06692 0.08360 0.08658 0.08844 Eigenvalues --- 0.10061 0.15500 0.18178 0.32072 0.32440 Eigenvalues --- 0.33352 0.38594 0.38738 0.39168 0.39571 Eigenvalues --- 0.40659 0.40778 0.41440 0.42417 0.45946 Eigenvalues --- 0.48131 0.62464 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 0.68834 0.55278 -0.18741 -0.15799 -0.14636 R2 D33 D35 D28 D6 1 0.11677 0.11386 -0.11051 0.08653 -0.08151 RFO step: Lambda0=1.732465762D-05 Lambda=-1.37529510D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05336162 RMS(Int)= 0.00168942 Iteration 2 RMS(Cart)= 0.00192789 RMS(Int)= 0.00058634 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00058634 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60559 0.00597 0.00000 0.00357 0.00338 2.60897 R2 2.63754 0.00114 0.00000 0.00196 0.00163 2.63916 R3 2.08035 0.00029 0.00000 -0.00003 -0.00003 2.08032 R4 4.02636 0.00003 0.00000 -0.02622 -0.02619 4.00017 R5 2.07653 0.00024 0.00000 -0.00030 -0.00030 2.07623 R6 2.07778 0.00145 0.00000 -0.00081 -0.00059 2.07719 R7 2.07901 0.00017 0.00000 0.00063 0.00063 2.07964 R8 2.61375 0.00399 0.00000 -0.00018 -0.00033 2.61343 R9 2.08258 -0.00064 0.00000 -0.00242 -0.00242 2.08016 R10 2.07550 -0.00061 0.00000 0.00104 0.00104 2.07654 R11 2.61984 -0.00068 0.00000 -0.00685 -0.00661 2.61323 R12 2.08258 -0.00003 0.00000 -0.00076 -0.00076 2.08182 R13 2.07766 0.00004 0.00000 -0.00041 -0.00041 2.07724 R14 3.93223 0.00110 0.00000 0.02559 0.02569 3.95793 R15 3.70876 0.00417 0.00000 -0.02692 -0.02680 3.68196 R16 2.07698 -0.00035 0.00000 -0.00099 -0.00099 2.07598 R17 2.08460 0.00059 0.00000 -0.00141 -0.00155 2.08305 A1 2.10111 -0.00023 0.00000 -0.01160 -0.01181 2.08931 A2 2.09390 0.00034 0.00000 0.00756 0.00767 2.10157 A3 2.07653 -0.00017 0.00000 0.00431 0.00437 2.08090 A4 1.75670 -0.00023 0.00000 -0.01058 -0.01109 1.74562 A5 2.07697 0.00072 0.00000 0.02553 0.02530 2.10227 A6 2.12367 -0.00077 0.00000 -0.02529 -0.02501 2.09866 A7 1.76034 0.00125 0.00000 0.00405 0.00512 1.76546 A8 1.50732 -0.00028 0.00000 0.02146 0.02082 1.52814 A9 2.02577 -0.00025 0.00000 -0.00677 -0.00688 2.01889 A10 2.08314 -0.00016 0.00000 -0.00791 -0.00785 2.07529 A11 2.08581 0.00007 0.00000 0.01011 0.00993 2.09574 A12 2.10058 0.00005 0.00000 -0.00261 -0.00252 2.09805 A13 1.60519 -0.00050 0.00000 -0.01839 -0.01774 1.58745 A14 1.54803 -0.00018 0.00000 0.01380 0.01527 1.56330 A15 1.89166 0.00223 0.00000 0.01748 0.01519 1.90684 A16 2.01160 0.00041 0.00000 0.00153 0.00147 2.01307 A17 2.06673 0.00028 0.00000 0.01554 0.01567 2.08240 A18 2.13678 -0.00131 0.00000 -0.02265 -0.02259 2.11419 A19 2.08476 0.00022 0.00000 0.00573 0.00557 2.09033 A20 2.10580 -0.00099 0.00000 0.00185 0.00220 2.10800 A21 1.90066 -0.00053 0.00000 0.00338 0.00097 1.90163 A22 2.00577 0.00033 0.00000 -0.00078 -0.00089 2.00488 A23 1.54685 0.00069 0.00000 0.00883 0.00999 1.55685 A24 1.64052 0.00103 0.00000 -0.02787 -0.02710 1.61342 A25 1.92156 -0.00011 0.00000 0.04071 0.04068 1.96224 A26 1.70119 0.00083 0.00000 0.01179 0.01128 1.71247 A27 2.09848 0.00013 0.00000 -0.00511 -0.00535 2.09313 A28 2.09586 -0.00035 0.00000 0.02168 0.02186 2.11773 A29 1.77579 0.00037 0.00000 -0.00409 -0.00318 1.77261 A30 1.58529 -0.00048 0.00000 -0.02929 -0.02988 1.55541 A31 2.01804 -0.00009 0.00000 -0.00794 -0.00806 2.00998 A32 1.97533 0.00055 0.00000 -0.02740 -0.02789 1.94744 D1 -1.04731 0.00159 0.00000 -0.01404 -0.01319 -1.06049 D2 -2.94749 -0.00004 0.00000 -0.02197 -0.02190 -2.96939 D3 0.56371 0.00094 0.00000 -0.00042 -0.00053 0.56319 D4 1.92926 0.00115 0.00000 -0.01179 -0.01113 1.91813 D5 0.02907 -0.00049 0.00000 -0.01972 -0.01984 0.00923 D6 -2.74291 0.00050 0.00000 0.00183 0.00153 -2.74138 D7 3.00919 -0.00038 0.00000 -0.02233 -0.02251 2.98669 D8 0.04379 -0.00015 0.00000 -0.01944 -0.01939 0.02439 D9 0.03100 0.00001 0.00000 -0.02488 -0.02487 0.00613 D10 -2.93441 0.00024 0.00000 -0.02199 -0.02176 -2.95617 D11 2.83654 0.00022 0.00000 0.11220 0.11229 2.94883 D12 -1.43551 0.00064 0.00000 0.11427 0.11417 -1.32134 D13 0.72686 -0.00040 0.00000 0.09873 0.09907 0.82594 D14 -1.30729 0.00135 0.00000 0.13738 0.13737 -1.16992 D15 0.70384 0.00176 0.00000 0.13945 0.13925 0.84309 D16 2.86622 0.00073 0.00000 0.12391 0.12415 2.99037 D17 0.71484 0.00107 0.00000 0.13449 0.13450 0.84933 D18 2.72597 0.00149 0.00000 0.13656 0.13638 2.86235 D19 -1.39484 0.00045 0.00000 0.12102 0.12128 -1.27356 D20 -0.55133 -0.00084 0.00000 -0.01038 -0.01083 -0.56217 D21 1.19884 -0.00132 0.00000 -0.01081 -0.01264 1.18620 D22 2.94968 -0.00008 0.00000 0.00396 0.00286 2.95255 D23 1.08447 -0.00075 0.00000 -0.00282 -0.00366 1.08082 D24 2.97473 0.00028 0.00000 -0.00169 -0.00188 2.97285 D25 -0.57932 -0.00062 0.00000 0.02044 0.02063 -0.55869 D26 -1.87914 -0.00050 0.00000 0.00063 0.00002 -1.87912 D27 0.01111 0.00053 0.00000 0.00176 0.00179 0.01291 D28 2.74025 -0.00037 0.00000 0.02388 0.02431 2.76456 D29 1.97763 0.00024 0.00000 -0.09230 -0.09274 1.88489 D30 -1.62161 -0.00077 0.00000 -0.07558 -0.07545 -1.69705 D31 0.24186 -0.00038 0.00000 -0.10782 -0.10818 0.13368 D32 0.18399 -0.00068 0.00000 -0.08793 -0.08797 0.09602 D33 2.86793 -0.00168 0.00000 -0.07121 -0.07067 2.79727 D34 -1.55179 -0.00129 0.00000 -0.10345 -0.10341 -1.65519 D35 -2.55099 0.00098 0.00000 -0.07273 -0.07340 -2.62439 D36 0.13295 -0.00002 0.00000 -0.05601 -0.05610 0.07685 D37 1.99642 0.00037 0.00000 -0.08825 -0.08884 1.90758 D38 -1.14477 0.00077 0.00000 0.09509 0.09479 -1.04998 D39 2.99007 0.00025 0.00000 0.09779 0.09765 3.08772 D40 0.95833 0.00042 0.00000 0.11345 0.11309 1.07142 D41 3.03058 0.00037 0.00000 0.08496 0.08475 3.11533 D42 0.88224 -0.00015 0.00000 0.08765 0.08761 0.96984 D43 -1.14951 0.00001 0.00000 0.10332 0.10305 -1.04646 D44 1.02539 -0.00002 0.00000 0.08533 0.08525 1.11064 D45 -1.12295 -0.00054 0.00000 0.08802 0.08811 -1.03484 D46 3.12849 -0.00037 0.00000 0.10369 0.10355 -3.05115 D47 0.03996 0.00025 0.00000 0.02648 0.02639 0.06635 D48 0.50529 0.00070 0.00000 -0.02596 -0.02554 0.47975 D49 -1.22486 0.00005 0.00000 -0.02473 -0.02279 -1.24765 D50 -3.03055 -0.00011 0.00000 -0.00458 -0.00384 -3.03439 Item Value Threshold Converged? Maximum Force 0.005968 0.000450 NO RMS Force 0.001093 0.000300 NO Maximum Displacement 0.235329 0.001800 NO RMS Displacement 0.053313 0.001200 NO Predicted change in Energy=-8.906450D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.629700 -3.203245 0.430614 2 6 0 -1.313417 -3.609406 0.338383 3 6 0 -2.934526 -1.840358 0.438999 4 1 0 -3.446452 -3.936188 0.343457 5 1 0 -3.987794 -1.530382 0.363907 6 6 0 -0.797197 -2.763208 -1.531992 7 1 0 0.267967 -2.977985 -1.355922 8 1 0 -1.360113 -3.559594 -2.038335 9 6 0 -1.225284 -1.448873 -1.571600 10 1 0 -0.488303 -0.631772 -1.518314 11 1 0 -2.177890 -1.181740 -2.050652 12 1 0 -1.067526 -4.666663 0.168454 13 1 0 -0.513511 -2.999764 0.781926 14 6 0 -1.923655 -0.903344 0.326127 15 1 0 -2.172548 0.155659 0.173140 16 1 0 -0.917024 -1.094232 0.732733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380607 0.000000 3 C 1.396585 2.401593 0.000000 4 H 1.100857 2.157928 2.159560 0.000000 5 H 2.155768 3.387518 1.100498 2.466043 0.000000 6 C 2.720942 2.116798 3.050350 3.451340 3.910780 7 H 3.411587 2.402110 3.843422 4.195587 4.812989 8 H 2.799026 2.377698 3.401725 3.188662 4.097947 9 C 3.009828 2.885083 2.667822 3.845486 3.374062 10 H 3.872516 3.604780 3.357940 4.809990 4.073904 11 H 3.232228 3.514024 2.684146 3.863676 3.037664 12 H 2.156550 1.098695 3.398070 2.494696 4.289804 13 H 2.154781 1.099201 2.706129 3.109869 3.795321 14 C 2.408103 2.774042 1.382966 3.393722 2.157608 15 H 3.399635 3.865375 2.152992 4.288945 2.484803 16 H 2.733582 2.576575 2.171013 3.824429 3.123441 6 7 8 9 10 6 C 0.000000 7 H 1.100774 0.000000 8 H 1.098858 1.858656 0.000000 9 C 1.382861 2.148138 2.165909 0.000000 10 H 2.153746 2.470431 3.098809 1.101651 0.000000 11 H 2.162490 3.113095 2.514578 1.099231 1.854873 12 H 2.566658 2.637972 2.486187 3.661536 4.411465 13 H 2.343214 2.276307 2.997335 2.907055 3.301382 14 C 2.860177 3.454943 3.600545 2.094444 2.352861 15 H 3.649500 4.256039 4.399293 2.552636 2.513513 16 H 2.815816 3.052082 3.735392 2.351754 2.337709 11 12 13 14 15 11 H 0.000000 12 H 4.278087 0.000000 13 H 3.754845 1.860600 0.000000 14 C 2.406495 3.862692 2.567340 0.000000 15 H 2.594979 4.947311 3.616589 1.098563 0.000000 16 H 3.056905 3.619851 1.948408 1.102303 1.857879 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 -1.258188 0.679431 0.313232 2 6 0 -0.404378 1.395572 -0.501768 3 6 0 -1.240975 -0.716579 0.277057 4 1 0 -1.839643 1.189700 1.096444 5 1 0 -1.815576 -1.275361 1.031174 6 6 0 1.460939 0.697815 0.215562 7 1 0 1.983327 1.167425 -0.631952 8 1 0 1.345875 1.330930 1.106300 9 6 0 1.426420 -0.681428 0.309374 10 1 0 1.995192 -1.292906 -0.409116 11 1 0 1.211190 -1.174841 1.267773 12 1 0 -0.289771 2.480497 -0.371633 13 1 0 -0.119523 1.001452 -1.487552 14 6 0 -0.351878 -1.377541 -0.550729 15 1 0 -0.227337 -2.465560 -0.463873 16 1 0 -0.035371 -0.944959 -1.513937 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4410953 3.8837176 2.5027661 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.6638630041 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112642475349 A.U. after 13 cycles Convg = 0.3473D-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 -0.002514895 -0.000050385 0.001192939 2 6 0.002325389 -0.003811320 -0.003058566 3 6 -0.001933505 -0.000643133 0.000847419 4 1 0.000110764 0.000178293 0.000162200 5 1 -0.000151423 0.000418070 0.000500509 6 6 0.000187786 -0.002140040 0.001845299 7 1 0.000206945 -0.000404893 -0.001639126 8 1 -0.000584163 0.000861367 -0.000729240 9 6 0.000730221 0.003418921 0.000588242 10 1 0.000247416 -0.000278776 -0.000652425 11 1 0.000263257 -0.000997226 -0.001543218 12 1 0.000179472 0.000288704 0.000734332 13 1 0.002597026 -0.002627544 0.002256546 14 6 -0.000453200 0.002764188 -0.002747820 15 1 0.000145089 0.000411183 0.000655670 16 1 -0.001356180 0.002612592 0.001587240 ------------------------------------------------------------------- Cartesian Forces: Max 0.003811320 RMS 0.001568774 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004013371 RMS 0.000873190 Search for a saddle point. Step number 18 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 14 17 18 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10712 0.00110 0.00627 0.00775 0.01166 Eigenvalues --- 0.01379 0.01564 0.01761 0.02294 0.02374 Eigenvalues --- 0.02691 0.02987 0.03434 0.03584 0.03685 Eigenvalues --- 0.04085 0.04574 0.04717 0.05200 0.05440 Eigenvalues --- 0.06572 0.06725 0.08174 0.08641 0.08842 Eigenvalues --- 0.10087 0.13636 0.18196 0.32028 0.32433 Eigenvalues --- 0.33198 0.38594 0.38735 0.39168 0.39567 Eigenvalues --- 0.40658 0.40676 0.41429 0.42416 0.45956 Eigenvalues --- 0.48110 0.62143 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 0.68888 0.55486 -0.18583 -0.16065 -0.14339 R2 D33 D35 D28 D20 1 0.11665 0.11264 -0.10820 0.08428 0.08063 RFO step: Lambda0=1.851058222D-07 Lambda=-8.63008018D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04402904 RMS(Int)= 0.00139791 Iteration 2 RMS(Cart)= 0.00147127 RMS(Int)= 0.00051004 Iteration 3 RMS(Cart)= 0.00000094 RMS(Int)= 0.00051004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60897 0.00370 0.00000 0.00505 0.00473 2.61370 R2 2.63916 0.00160 0.00000 -0.00132 -0.00183 2.63733 R3 2.08032 -0.00021 0.00000 -0.00065 -0.00065 2.07967 R4 4.00017 0.00100 0.00000 -0.02445 -0.02442 3.97575 R5 2.07623 -0.00035 0.00000 -0.00047 -0.00047 2.07577 R6 2.07719 0.00235 0.00000 0.01067 0.01085 2.08804 R7 2.07964 0.00023 0.00000 0.00063 0.00063 2.08027 R8 2.61343 0.00212 0.00000 0.00340 0.00321 2.61664 R9 2.08016 0.00002 0.00000 -0.00020 -0.00020 2.07996 R10 2.07654 0.00001 0.00000 0.00322 0.00322 2.07976 R11 2.61323 0.00240 0.00000 0.00977 0.00986 2.62309 R12 2.08182 -0.00007 0.00000 -0.00295 -0.00295 2.07887 R13 2.07724 0.00020 0.00000 0.00023 0.00023 2.07747 R14 3.95793 0.00169 0.00000 0.02901 0.02904 3.98697 R15 3.68196 0.00401 0.00000 0.00233 0.00276 3.68471 R16 2.07598 0.00027 0.00000 -0.00075 -0.00075 2.07523 R17 2.08305 0.00092 0.00000 -0.00719 -0.00706 2.07600 A1 2.08931 0.00060 0.00000 0.01116 0.01083 2.10014 A2 2.10157 -0.00019 0.00000 -0.00597 -0.00582 2.09575 A3 2.08090 -0.00044 0.00000 -0.00667 -0.00653 2.07437 A4 1.74562 -0.00020 0.00000 -0.01227 -0.01260 1.73302 A5 2.10227 0.00019 0.00000 -0.01198 -0.01222 2.09005 A6 2.09866 -0.00060 0.00000 0.02587 0.02595 2.12461 A7 1.76546 0.00057 0.00000 -0.00076 -0.00014 1.76532 A8 1.52814 0.00034 0.00000 0.01465 0.01405 1.54219 A9 2.01889 0.00013 0.00000 -0.01333 -0.01309 2.00580 A10 2.07529 0.00038 0.00000 0.00983 0.00992 2.08520 A11 2.09574 -0.00015 0.00000 -0.00950 -0.00970 2.08604 A12 2.09805 -0.00024 0.00000 0.00129 0.00135 2.09941 A13 1.58745 -0.00010 0.00000 0.00748 0.00798 1.59543 A14 1.56330 0.00048 0.00000 0.01462 0.01567 1.57897 A15 1.90684 0.00078 0.00000 0.01038 0.00849 1.91533 A16 2.01307 0.00016 0.00000 -0.00465 -0.00494 2.00813 A17 2.08240 0.00020 0.00000 0.01570 0.01541 2.09781 A18 2.11419 -0.00083 0.00000 -0.02447 -0.02428 2.08991 A19 2.09033 0.00000 0.00000 0.00310 0.00290 2.09323 A20 2.10800 -0.00086 0.00000 -0.01026 -0.00999 2.09801 A21 1.90163 -0.00012 0.00000 -0.00232 -0.00434 1.89729 A22 2.00488 0.00040 0.00000 0.01272 0.01274 2.01762 A23 1.55685 0.00071 0.00000 0.01547 0.01636 1.57320 A24 1.61342 0.00064 0.00000 -0.02345 -0.02293 1.59049 A25 1.96224 -0.00102 0.00000 -0.04028 -0.04092 1.92132 A26 1.71247 0.00061 0.00000 0.01161 0.01135 1.72382 A27 2.09313 0.00024 0.00000 0.01796 0.01757 2.11070 A28 2.11773 -0.00076 0.00000 -0.02797 -0.02787 2.08986 A29 1.77261 0.00039 0.00000 0.00330 0.00383 1.77644 A30 1.55541 -0.00009 0.00000 -0.00483 -0.00544 1.54997 A31 2.00998 0.00015 0.00000 0.00493 0.00521 2.01519 A32 1.94744 0.00116 0.00000 0.04304 0.04224 1.98967 D1 -1.06049 0.00068 0.00000 -0.00443 -0.00386 -1.06435 D2 -2.96939 0.00004 0.00000 0.00963 0.00940 -2.95999 D3 0.56319 0.00084 0.00000 0.01090 0.01043 0.57362 D4 1.91813 0.00040 0.00000 -0.01551 -0.01490 1.90323 D5 0.00923 -0.00023 0.00000 -0.00145 -0.00163 0.00760 D6 -2.74138 0.00056 0.00000 -0.00018 -0.00060 -2.74198 D7 2.98669 -0.00007 0.00000 -0.01735 -0.01727 2.96942 D8 0.02439 0.00000 0.00000 -0.02764 -0.02761 -0.00322 D9 0.00613 0.00018 0.00000 -0.00644 -0.00641 -0.00028 D10 -2.95617 0.00026 0.00000 -0.01674 -0.01675 -2.97291 D11 2.94883 0.00001 0.00000 0.10055 0.10058 3.04941 D12 -1.32134 0.00019 0.00000 0.09611 0.09608 -1.22526 D13 0.82594 -0.00034 0.00000 0.07793 0.07824 0.90418 D14 -1.16992 0.00034 0.00000 0.08301 0.08302 -1.08690 D15 0.84309 0.00051 0.00000 0.07857 0.07852 0.92161 D16 2.99037 -0.00001 0.00000 0.06039 0.06069 3.05106 D17 0.84933 0.00057 0.00000 0.07227 0.07248 0.92182 D18 2.86235 0.00074 0.00000 0.06784 0.06798 2.93033 D19 -1.27356 0.00022 0.00000 0.04966 0.05015 -1.22342 D20 -0.56217 -0.00031 0.00000 0.04167 0.04077 -0.52140 D21 1.18620 -0.00038 0.00000 0.03760 0.03635 1.22254 D22 2.95255 0.00042 0.00000 0.04312 0.04210 2.99464 D23 1.08082 -0.00057 0.00000 0.00345 0.00283 1.08365 D24 2.97285 0.00038 0.00000 0.02115 0.02140 2.99424 D25 -0.55869 -0.00070 0.00000 0.00714 0.00765 -0.55104 D26 -1.87912 -0.00056 0.00000 -0.00785 -0.00847 -1.88759 D27 0.01291 0.00039 0.00000 0.00986 0.01010 0.02301 D28 2.76456 -0.00069 0.00000 -0.00415 -0.00365 2.76091 D29 1.88489 0.00018 0.00000 -0.07825 -0.07857 1.80632 D30 -1.69705 -0.00091 0.00000 -0.06058 -0.06047 -1.75752 D31 0.13368 -0.00063 0.00000 -0.09733 -0.09737 0.03631 D32 0.09602 -0.00030 0.00000 -0.10190 -0.10193 -0.00591 D33 2.79727 -0.00139 0.00000 -0.08423 -0.08384 2.71343 D34 -1.65519 -0.00111 0.00000 -0.12097 -0.12073 -1.77592 D35 -2.62439 0.00093 0.00000 -0.06441 -0.06495 -2.68934 D36 0.07685 -0.00016 0.00000 -0.04673 -0.04685 0.03001 D37 1.90758 0.00013 0.00000 -0.08348 -0.08374 1.82384 D38 -1.04998 0.00072 0.00000 0.07679 0.07634 -0.97363 D39 3.08772 0.00014 0.00000 0.05277 0.05242 3.14014 D40 1.07142 -0.00003 0.00000 0.04851 0.04799 1.11941 D41 3.11533 0.00046 0.00000 0.06782 0.06761 -3.10024 D42 0.96984 -0.00012 0.00000 0.04379 0.04369 1.01353 D43 -1.04646 -0.00028 0.00000 0.03954 0.03926 -1.00720 D44 1.11064 0.00002 0.00000 0.05456 0.05453 1.16518 D45 -1.03484 -0.00055 0.00000 0.03054 0.03061 -1.00423 D46 -3.05115 -0.00072 0.00000 0.02628 0.02618 -3.02497 D47 0.06635 -0.00021 0.00000 -0.07490 -0.07484 -0.00849 D48 0.47975 0.00090 0.00000 0.04214 0.04292 0.52267 D49 -1.24765 0.00031 0.00000 0.03374 0.03510 -1.21255 D50 -3.03439 -0.00010 0.00000 0.03196 0.03302 -3.00137 Item Value Threshold Converged? Maximum Force 0.004013 0.000450 NO RMS Force 0.000873 0.000300 NO Maximum Displacement 0.185813 0.001800 NO RMS Displacement 0.044005 0.001200 NO Predicted change in Energy=-5.048091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.611718 -3.203775 0.440131 2 6 0 -1.286771 -3.590152 0.349480 3 6 0 -2.953902 -1.850847 0.424769 4 1 0 -3.412013 -3.954919 0.359901 5 1 0 -4.011846 -1.560749 0.332958 6 6 0 -0.823036 -2.774530 -1.533602 7 1 0 0.235238 -3.057168 -1.425697 8 1 0 -1.458441 -3.526369 -2.025772 9 6 0 -1.188139 -1.435755 -1.567456 10 1 0 -0.418506 -0.654519 -1.480637 11 1 0 -2.122517 -1.129526 -2.059121 12 1 0 -1.037130 -4.647907 0.190041 13 1 0 -0.472567 -2.979224 0.779292 14 6 0 -1.956482 -0.895932 0.321870 15 1 0 -2.202681 0.163374 0.169488 16 1 0 -0.966463 -1.093099 0.755278 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383108 0.000000 3 C 1.395614 2.410430 0.000000 4 H 1.100512 2.156343 2.154342 0.000000 5 H 2.161338 3.397762 1.100833 2.468314 0.000000 6 C 2.698009 2.103875 3.037926 3.417817 3.889193 7 H 3.407046 2.398299 3.879439 4.158937 4.834239 8 H 2.741312 2.382302 3.323992 3.113123 3.993388 9 C 3.030326 2.885447 2.694287 3.873824 3.405954 10 H 3.872755 3.566673 3.389691 4.820924 4.125830 11 H 3.284522 3.543234 2.716839 3.936662 3.078565 12 H 2.151137 1.098448 3.398920 2.479749 4.289512 13 H 2.177479 1.104943 2.748807 3.125413 3.838982 14 C 2.401970 2.776346 1.384666 3.387834 2.160238 15 H 3.402682 3.867848 2.164853 4.296402 2.504476 16 H 2.694649 2.550009 2.152518 3.785109 3.109889 6 7 8 9 10 6 C 0.000000 7 H 1.100669 0.000000 8 H 1.100560 1.857091 0.000000 9 C 1.388080 2.162193 2.157263 0.000000 10 H 2.158911 2.490607 3.102605 1.100092 0.000000 11 H 2.161217 3.110633 2.487360 1.099350 1.861163 12 H 2.554666 2.599996 2.518963 3.664631 4.372757 13 H 2.348235 2.317119 3.023193 2.898546 3.242600 14 C 2.873431 3.539572 3.560711 2.109813 2.381739 15 H 3.665408 4.342805 4.357437 2.569725 2.564204 16 H 2.843722 3.171483 3.727879 2.358315 2.343485 11 12 13 14 15 11 H 0.000000 12 H 4.314602 0.000000 13 H 3.768329 1.857538 0.000000 14 C 2.398176 3.865217 2.598335 0.000000 15 H 2.577735 4.950491 3.638829 1.098164 0.000000 16 H 3.042799 3.600160 1.949867 1.098570 1.857447 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 -1.240564 0.707843 0.300127 2 6 0 -0.364969 1.397176 -0.519104 3 6 0 -1.258631 -0.687649 0.296397 4 1 0 -1.809654 1.244253 1.074418 5 1 0 -1.838089 -1.223874 1.063551 6 6 0 1.456677 0.673787 0.245490 7 1 0 2.025427 1.203208 -0.534066 8 1 0 1.301815 1.240988 1.175830 9 6 0 1.435430 -0.713852 0.273316 10 1 0 1.983934 -1.286647 -0.489082 11 1 0 1.236675 -1.245211 1.214976 12 1 0 -0.234771 2.480094 -0.389001 13 1 0 -0.067297 1.008056 -1.509495 14 6 0 -0.395534 -1.378944 -0.536954 15 1 0 -0.290966 -2.469541 -0.461940 16 1 0 -0.101530 -0.941491 -1.500827 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4295068 3.8758961 2.4965612 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5655709449 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112342865148 A.U. after 13 cycles Convg = 0.2931D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002095312 0.000134317 0.000912805 2 6 0.003976740 -0.001082422 -0.003729465 3 6 -0.000019942 0.001316312 0.000535070 4 1 -0.000057719 -0.000506645 0.000311299 5 1 0.000291004 -0.000311439 0.000526314 6 6 -0.001992675 0.000798757 -0.000035972 7 1 -0.000352448 0.000753916 -0.000077410 8 1 0.000436870 0.000514997 -0.000744304 9 6 0.000391825 -0.001896402 0.004248864 10 1 0.000123453 -0.000053802 -0.000962383 11 1 0.000719355 -0.000248417 -0.001162496 12 1 0.000438713 -0.000462341 0.000802261 13 1 -0.002050445 -0.003388338 0.001001377 14 6 -0.001405958 0.001208149 -0.003577474 15 1 -0.000439269 -0.000471820 -0.000031553 16 1 0.002035809 0.003695178 0.001983066 ------------------------------------------------------------------- Cartesian Forces: Max 0.004248864 RMS 0.001620753 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003044018 RMS 0.000719339 Search for a saddle point. Step number 19 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 12 13 18 19 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10680 0.00064 0.00579 0.00864 0.01106 Eigenvalues --- 0.01405 0.01575 0.02013 0.02287 0.02366 Eigenvalues --- 0.02534 0.02999 0.03150 0.03552 0.03693 Eigenvalues --- 0.04116 0.04514 0.04766 0.05204 0.05426 Eigenvalues --- 0.06529 0.06759 0.07962 0.08637 0.08850 Eigenvalues --- 0.10045 0.12065 0.18223 0.32050 0.32509 Eigenvalues --- 0.33115 0.38595 0.38735 0.39162 0.39556 Eigenvalues --- 0.40630 0.40668 0.41431 0.42419 0.45980 Eigenvalues --- 0.48197 0.61569 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 0.67984 0.56597 -0.18581 -0.16238 -0.14062 R2 D33 D35 D6 D28 1 0.11709 0.11626 -0.10699 -0.08448 0.08338 RFO step: Lambda0=1.288514180D-05 Lambda=-9.14409288D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03580471 RMS(Int)= 0.00098357 Iteration 2 RMS(Cart)= 0.00101436 RMS(Int)= 0.00048134 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00048134 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61370 0.00216 0.00000 0.00101 0.00065 2.61434 R2 2.63733 0.00145 0.00000 0.00402 0.00376 2.64109 R3 2.07967 0.00037 0.00000 0.00055 0.00055 2.08022 R4 3.97575 -0.00017 0.00000 -0.09293 -0.09334 3.88241 R5 2.07577 0.00043 0.00000 0.00370 0.00370 2.07946 R6 2.08804 -0.00128 0.00000 -0.01229 -0.01241 2.07563 R7 2.08027 -0.00041 0.00000 0.00064 0.00064 2.08091 R8 2.61664 0.00052 0.00000 -0.01080 -0.01070 2.60594 R9 2.07996 -0.00054 0.00000 0.00131 0.00131 2.08127 R10 2.07976 -0.00027 0.00000 0.00293 0.00293 2.08269 R11 2.62309 -0.00183 0.00000 -0.01311 -0.01329 2.60980 R12 2.07887 -0.00003 0.00000 -0.00273 -0.00273 2.07614 R13 2.07747 -0.00016 0.00000 -0.00092 -0.00092 2.07655 R14 3.98697 -0.00073 0.00000 0.08459 0.08488 4.07185 R15 3.68471 0.00304 0.00000 0.10643 0.10686 3.79158 R16 2.07523 -0.00035 0.00000 -0.00245 -0.00245 2.07278 R17 2.07600 0.00254 0.00000 0.01023 0.01066 2.08665 A1 2.10014 -0.00029 0.00000 -0.00484 -0.00502 2.09512 A2 2.09575 -0.00016 0.00000 -0.00249 -0.00244 2.09331 A3 2.07437 0.00041 0.00000 0.00610 0.00624 2.08061 A4 1.73302 -0.00020 0.00000 0.01002 0.01092 1.74394 A5 2.09005 0.00044 0.00000 0.00782 0.00663 2.09668 A6 2.12461 -0.00080 0.00000 -0.03481 -0.03582 2.08879 A7 1.76532 0.00082 0.00000 0.02536 0.02547 1.79080 A8 1.54219 0.00026 0.00000 0.04008 0.03962 1.58181 A9 2.00580 0.00001 0.00000 -0.00200 -0.00326 2.00254 A10 2.08520 -0.00063 0.00000 -0.01686 -0.01697 2.06823 A11 2.08604 0.00056 0.00000 0.02290 0.02317 2.10921 A12 2.09941 0.00003 0.00000 -0.00608 -0.00620 2.09321 A13 1.59543 -0.00006 0.00000 0.02550 0.02586 1.62130 A14 1.57897 0.00042 0.00000 0.02082 0.02159 1.60056 A15 1.91533 0.00035 0.00000 -0.00074 -0.00200 1.91333 A16 2.00813 0.00027 0.00000 -0.01113 -0.01183 1.99630 A17 2.09781 -0.00045 0.00000 -0.00667 -0.00674 2.09107 A18 2.08991 -0.00011 0.00000 -0.00238 -0.00258 2.08733 A19 2.09323 0.00014 0.00000 0.01735 0.01719 2.11042 A20 2.09801 -0.00071 0.00000 0.00062 0.00073 2.09873 A21 1.89729 0.00112 0.00000 0.01715 0.01648 1.91377 A22 2.01762 0.00006 0.00000 -0.00165 -0.00250 2.01512 A23 1.57320 -0.00021 0.00000 -0.01996 -0.01954 1.55366 A24 1.59049 0.00034 0.00000 -0.03994 -0.03985 1.55064 A25 1.92132 0.00126 0.00000 0.04005 0.03986 1.96119 A26 1.72382 -0.00019 0.00000 -0.02559 -0.02550 1.69831 A27 2.11070 -0.00013 0.00000 -0.00554 -0.00673 2.10397 A28 2.08986 -0.00013 0.00000 0.03429 0.03397 2.12383 A29 1.77644 0.00061 0.00000 -0.02308 -0.02342 1.75302 A30 1.54997 0.00002 0.00000 -0.00579 -0.00492 1.54505 A31 2.01519 0.00010 0.00000 -0.00624 -0.00681 2.00838 A32 1.98967 -0.00138 0.00000 -0.07541 -0.07438 1.91529 D1 -1.06435 0.00077 0.00000 -0.01644 -0.01613 -1.08048 D2 -2.95999 -0.00025 0.00000 -0.05654 -0.05706 -3.01705 D3 0.57362 0.00079 0.00000 0.03056 0.02948 0.60310 D4 1.90323 0.00059 0.00000 -0.02399 -0.02339 1.87984 D5 0.00760 -0.00043 0.00000 -0.06409 -0.06432 -0.05672 D6 -2.74198 0.00062 0.00000 0.02301 0.02222 -2.71976 D7 2.96942 -0.00025 0.00000 -0.02278 -0.02263 2.94679 D8 -0.00322 -0.00003 0.00000 -0.02192 -0.02201 -0.02523 D9 -0.00028 -0.00003 0.00000 -0.01448 -0.01457 -0.01485 D10 -2.97291 0.00020 0.00000 -0.01363 -0.01396 -2.98687 D11 3.04941 -0.00072 0.00000 0.04780 0.04763 3.09704 D12 -1.22526 -0.00044 0.00000 0.03784 0.03785 -1.18742 D13 0.90418 -0.00029 0.00000 0.04399 0.04392 0.94809 D14 -1.08690 -0.00005 0.00000 0.06778 0.06749 -1.01940 D15 0.92161 0.00023 0.00000 0.05782 0.05771 0.97933 D16 3.05106 0.00037 0.00000 0.06397 0.06378 3.11484 D17 0.92182 0.00006 0.00000 0.07546 0.07549 0.99730 D18 2.93033 0.00034 0.00000 0.06549 0.06570 2.99603 D19 -1.22342 0.00048 0.00000 0.07165 0.07178 -1.15164 D20 -0.52140 -0.00082 0.00000 -0.03204 -0.03221 -0.55360 D21 1.22254 -0.00096 0.00000 0.00198 0.00069 1.22324 D22 2.99464 0.00008 0.00000 0.04864 0.04729 3.04194 D23 1.08365 -0.00092 0.00000 -0.03162 -0.03143 1.05222 D24 2.99424 -0.00035 0.00000 -0.07962 -0.07928 2.91496 D25 -0.55104 -0.00080 0.00000 -0.01651 -0.01620 -0.56724 D26 -1.88759 -0.00063 0.00000 -0.02973 -0.02980 -1.91739 D27 0.02301 -0.00006 0.00000 -0.07773 -0.07765 -0.05464 D28 2.76091 -0.00051 0.00000 -0.01462 -0.01457 2.74634 D29 1.80632 0.00042 0.00000 -0.05871 -0.05902 1.74730 D30 -1.75752 -0.00095 0.00000 -0.01498 -0.01515 -1.77267 D31 0.03631 -0.00012 0.00000 -0.05315 -0.05367 -0.01736 D32 -0.00591 0.00048 0.00000 -0.08705 -0.08689 -0.09280 D33 2.71343 -0.00089 0.00000 -0.04332 -0.04302 2.67041 D34 -1.77592 -0.00006 0.00000 -0.08149 -0.08154 -1.85747 D35 -2.68934 0.00113 0.00000 -0.03429 -0.03455 -2.72389 D36 0.03001 -0.00025 0.00000 0.00944 0.00932 0.03932 D37 1.82384 0.00059 0.00000 -0.02873 -0.02921 1.79463 D38 -0.97363 0.00046 0.00000 0.06209 0.06202 -0.91162 D39 3.14014 0.00047 0.00000 0.08478 0.08462 -3.05842 D40 1.11941 0.00031 0.00000 0.09425 0.09418 1.21359 D41 -3.10024 0.00015 0.00000 0.04774 0.04793 -3.05231 D42 1.01353 0.00016 0.00000 0.07042 0.07053 1.08407 D43 -1.00720 0.00000 0.00000 0.07989 0.08010 -0.92711 D44 1.16518 0.00009 0.00000 0.05032 0.05003 1.21521 D45 -1.00423 0.00010 0.00000 0.07301 0.07263 -0.93160 D46 -3.02497 -0.00005 0.00000 0.08248 0.08220 -2.94277 D47 -0.00849 0.00038 0.00000 0.03069 0.03092 0.02243 D48 0.52267 0.00049 0.00000 -0.00514 -0.00466 0.51801 D49 -1.21255 0.00072 0.00000 0.02519 0.02577 -1.18679 D50 -3.00137 0.00002 0.00000 0.05415 0.05457 -2.94680 Item Value Threshold Converged? Maximum Force 0.003044 0.000450 NO RMS Force 0.000719 0.000300 NO Maximum Displacement 0.152214 0.001800 NO RMS Displacement 0.035761 0.001200 NO Predicted change in Energy=-5.343699D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.599944 -3.204732 0.429469 2 6 0 -1.273368 -3.580466 0.315639 3 6 0 -2.945953 -1.850639 0.431107 4 1 0 -3.394480 -3.962132 0.346846 5 1 0 -4.008949 -1.579817 0.334832 6 6 0 -0.841791 -2.799364 -1.534905 7 1 0 0.212924 -3.112171 -1.482683 8 1 0 -1.507055 -3.523755 -2.032229 9 6 0 -1.159033 -1.455422 -1.556603 10 1 0 -0.380631 -0.689636 -1.435393 11 1 0 -2.087685 -1.113509 -2.034307 12 1 0 -1.008147 -4.641725 0.196150 13 1 0 -0.491168 -2.959953 0.773410 14 6 0 -1.976745 -0.873040 0.349978 15 1 0 -2.251048 0.167817 0.139038 16 1 0 -0.973903 -1.012551 0.790574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.383451 0.000000 3 C 1.397602 2.408978 0.000000 4 H 1.100804 2.155403 2.160250 0.000000 5 H 2.152812 3.389154 1.101169 2.460313 0.000000 6 C 2.667244 2.054481 3.031960 3.377756 3.874803 7 H 3.402516 2.379564 3.902891 4.133155 4.845170 8 H 2.712221 2.360151 3.307230 3.068314 3.954914 9 C 3.013435 2.834461 2.701901 3.860561 3.422720 10 H 3.837807 3.495709 3.378257 4.792586 4.134102 11 H 3.271974 3.503032 2.712609 3.936020 3.085695 12 H 2.157129 1.100405 3.405945 2.485788 4.289444 13 H 2.150616 1.098374 2.715459 3.100893 3.804195 14 C 2.414846 2.797512 1.379002 3.398892 2.151654 15 H 3.402964 3.877714 2.154614 4.290349 2.486518 16 H 2.753192 2.628579 2.172692 3.841369 3.121057 6 7 8 9 10 6 C 0.000000 7 H 1.101362 0.000000 8 H 1.102112 1.851953 0.000000 9 C 1.381048 2.152335 2.150661 0.000000 10 H 2.161833 2.494638 3.107615 1.098649 0.000000 11 H 2.154939 3.097053 2.479198 1.098863 1.858063 12 H 2.533480 2.578571 2.542526 3.639703 4.321425 13 H 2.340308 2.368306 3.036694 2.852826 3.169442 14 C 2.924316 3.628636 3.594692 2.154732 2.401825 15 H 3.686767 4.411288 4.346911 2.588938 2.590853 16 H 2.935644 3.314312 3.815576 2.395756 2.326192 11 12 13 14 15 11 H 0.000000 12 H 4.311456 0.000000 13 H 3.720416 1.851717 0.000000 14 C 2.398946 3.894205 2.596428 0.000000 15 H 2.528223 4.967873 3.644523 1.096869 0.000000 16 H 3.038199 3.677692 2.006416 1.104210 1.857112 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 -1.024665 0.981982 0.289460 2 6 0 0.000094 1.418221 -0.531211 3 6 0 -1.383924 -0.368595 0.302430 4 1 0 -1.441622 1.656147 1.053279 5 1 0 -2.066832 -0.723116 1.090164 6 6 0 1.563752 0.339472 0.251199 7 1 0 2.276585 0.726470 -0.493852 8 1 0 1.532206 0.913338 1.191589 9 6 0 1.241980 -1.003535 0.260617 10 1 0 1.619237 -1.679875 -0.518657 11 1 0 0.920501 -1.489210 1.192427 12 1 0 0.363028 2.454494 -0.458351 13 1 0 0.149634 0.946736 -1.511907 14 6 0 -0.748593 -1.277211 -0.517580 15 1 0 -0.877057 -2.355114 -0.360282 16 1 0 -0.367546 -0.991878 -1.513907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4179912 3.8954370 2.4969017 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.5978226601 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112355460732 A.U. after 15 cycles Convg = 0.2940D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004431495 0.002046601 0.000779907 2 6 0.003023761 -0.003389264 -0.000218452 3 6 -0.002972295 -0.003713032 0.001445821 4 1 -0.000308689 0.000442983 0.000363399 5 1 -0.000357625 0.000303713 0.000231288 6 6 0.001033599 -0.006486253 -0.001291667 7 1 0.000234970 0.000233721 0.001268827 8 1 0.000281614 0.000630288 -0.001130597 9 6 -0.003417491 0.006661948 0.004989485 10 1 0.001052744 -0.000416785 -0.001328229 11 1 0.000397611 0.000068448 -0.001459055 12 1 -0.000309480 0.000743377 -0.001053640 13 1 0.003764548 -0.000383459 0.001621210 14 6 0.005610761 0.000879677 -0.005439534 15 1 -0.000671483 0.001055279 0.001605141 16 1 -0.002931049 0.001322759 -0.000383902 ------------------------------------------------------------------- Cartesian Forces: Max 0.006661948 RMS 0.002501149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005711593 RMS 0.001122472 Search for a saddle point. Step number 20 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10635 -0.00015 0.00673 0.01010 0.01102 Eigenvalues --- 0.01404 0.01577 0.02105 0.02354 0.02406 Eigenvalues --- 0.02560 0.03006 0.03151 0.03546 0.03727 Eigenvalues --- 0.04126 0.04528 0.04769 0.05247 0.05454 Eigenvalues --- 0.06548 0.06748 0.07952 0.08628 0.08855 Eigenvalues --- 0.09993 0.12013 0.18233 0.32173 0.32619 Eigenvalues --- 0.33284 0.38595 0.38735 0.39158 0.39558 Eigenvalues --- 0.40629 0.40671 0.41447 0.42419 0.45961 Eigenvalues --- 0.48188 0.61582 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.66174 -0.58457 0.18439 0.16047 0.13825 D33 R2 D35 D34 D28 1 -0.12407 -0.11717 0.09941 -0.09345 -0.08742 RFO step: Lambda0=1.347039886D-04 Lambda=-9.85092819D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.09865950 RMS(Int)= 0.00626931 Iteration 2 RMS(Cart)= 0.00728317 RMS(Int)= 0.00226941 Iteration 3 RMS(Cart)= 0.00002748 RMS(Int)= 0.00226930 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00226930 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61434 0.00540 0.00000 0.01337 0.01441 2.62875 R2 2.64109 -0.00081 0.00000 -0.00322 -0.00270 2.63838 R3 2.08022 -0.00011 0.00000 0.00027 0.00027 2.08049 R4 3.88241 0.00021 0.00000 0.08117 0.08115 3.96356 R5 2.07946 -0.00068 0.00000 -0.00286 -0.00286 2.07660 R6 2.07563 0.00305 0.00000 0.01120 0.01094 2.08656 R7 2.08091 0.00040 0.00000 0.00209 0.00209 2.08300 R8 2.60594 0.00395 0.00000 0.00186 0.00132 2.60726 R9 2.08127 0.00022 0.00000 0.00008 0.00008 2.08135 R10 2.08269 -0.00007 0.00000 -0.00092 -0.00092 2.08177 R11 2.60980 0.00571 0.00000 0.01645 0.01650 2.62631 R12 2.07614 0.00031 0.00000 0.00293 0.00293 2.07908 R13 2.07655 0.00032 0.00000 0.00077 0.00077 2.07732 R14 4.07185 -0.00155 0.00000 0.02718 0.02693 4.09878 R15 3.79158 0.00185 0.00000 0.02958 0.02924 3.82082 R16 2.07278 0.00086 0.00000 0.00867 0.00867 2.08145 R17 2.08665 -0.00156 0.00000 -0.02411 -0.02409 2.06257 A1 2.09512 0.00007 0.00000 -0.00518 -0.00541 2.08971 A2 2.09331 0.00062 0.00000 0.01270 0.01268 2.10599 A3 2.08061 -0.00069 0.00000 -0.01112 -0.01134 2.06927 A4 1.74394 0.00062 0.00000 -0.00896 -0.01285 1.73109 A5 2.09668 0.00006 0.00000 0.01171 0.01094 2.10762 A6 2.08879 -0.00016 0.00000 0.02967 0.03047 2.11926 A7 1.79080 -0.00047 0.00000 -0.03289 -0.02930 1.76150 A8 1.58181 -0.00051 0.00000 -0.00111 -0.00164 1.58017 A9 2.00254 0.00024 0.00000 -0.02148 -0.02218 1.98036 A10 2.06823 0.00043 0.00000 0.00355 0.00409 2.07232 A11 2.10921 -0.00040 0.00000 -0.00517 -0.00667 2.10254 A12 2.09321 -0.00003 0.00000 0.00081 0.00160 2.09481 A13 1.62130 -0.00064 0.00000 -0.07334 -0.06760 1.55370 A14 1.60056 0.00113 0.00000 0.07918 0.08188 1.68244 A15 1.91333 -0.00032 0.00000 -0.01576 -0.02536 1.88797 A16 1.99630 0.00028 0.00000 0.00829 0.00939 2.00568 A17 2.09107 0.00021 0.00000 0.01923 0.01766 2.10873 A18 2.08733 -0.00053 0.00000 -0.02141 -0.01998 2.06735 A19 2.11042 -0.00046 0.00000 -0.01269 -0.01160 2.09882 A20 2.09873 -0.00025 0.00000 0.01724 0.01658 2.11531 A21 1.91377 -0.00023 0.00000 -0.00570 -0.01543 1.89834 A22 2.01512 0.00024 0.00000 -0.00375 -0.00337 2.01174 A23 1.55366 0.00076 0.00000 0.04912 0.05179 1.60544 A24 1.55064 0.00089 0.00000 -0.04644 -0.04059 1.51005 A25 1.96119 -0.00144 0.00000 -0.02963 -0.03049 1.93069 A26 1.69831 0.00158 0.00000 0.07605 0.07258 1.77090 A27 2.10397 -0.00016 0.00000 0.00258 0.00051 2.10448 A28 2.12383 -0.00033 0.00000 0.01326 0.01460 2.13842 A29 1.75302 0.00038 0.00000 0.02778 0.02982 1.78284 A30 1.54505 -0.00053 0.00000 -0.07287 -0.07419 1.47086 A31 2.00838 -0.00001 0.00000 -0.02777 -0.02738 1.98100 A32 1.91529 0.00179 0.00000 0.00724 0.00679 1.92208 D1 -1.08048 0.00050 0.00000 0.00330 0.00657 -1.07391 D2 -3.01705 0.00062 0.00000 0.04502 0.04696 -2.97009 D3 0.60310 0.00022 0.00000 0.00382 0.00392 0.60702 D4 1.87984 0.00040 0.00000 -0.02073 -0.01896 1.86088 D5 -0.05672 0.00052 0.00000 0.02099 0.02143 -0.03530 D6 -2.71976 0.00013 0.00000 -0.02022 -0.02161 -2.74137 D7 2.94679 0.00026 0.00000 -0.03309 -0.03429 2.91250 D8 -0.02523 0.00026 0.00000 -0.02776 -0.02801 -0.05323 D9 -0.01485 0.00023 0.00000 -0.01169 -0.01177 -0.02662 D10 -2.98687 0.00022 0.00000 -0.00637 -0.00549 -2.99236 D11 3.09704 -0.00042 0.00000 0.16738 0.16918 -3.01696 D12 -1.18742 -0.00010 0.00000 0.17707 0.17700 -1.01042 D13 0.94809 -0.00026 0.00000 0.18446 0.18433 1.13242 D14 -1.01940 -0.00029 0.00000 0.16469 0.16621 -0.85320 D15 0.97933 0.00004 0.00000 0.17438 0.17403 1.15335 D16 3.11484 -0.00013 0.00000 0.18177 0.18135 -2.98700 D17 0.99730 -0.00023 0.00000 0.13833 0.13989 1.13719 D18 2.99603 0.00010 0.00000 0.14802 0.14771 -3.13944 D19 -1.15164 -0.00007 0.00000 0.15541 0.15503 -0.99661 D20 -0.55360 -0.00005 0.00000 0.02944 0.02901 -0.52459 D21 1.22324 0.00035 0.00000 0.02228 0.01697 1.24020 D22 3.04194 -0.00038 0.00000 -0.01746 -0.01862 3.02331 D23 1.05222 -0.00032 0.00000 -0.02092 -0.02414 1.02808 D24 2.91496 0.00112 0.00000 0.06307 0.06213 2.97710 D25 -0.56724 -0.00063 0.00000 0.01591 0.01594 -0.55130 D26 -1.91739 -0.00037 0.00000 -0.01577 -0.01800 -1.93539 D27 -0.05464 0.00107 0.00000 0.06822 0.06827 0.01362 D28 2.74634 -0.00068 0.00000 0.02106 0.02207 2.76841 D29 1.74730 0.00018 0.00000 -0.17830 -0.17801 1.56929 D30 -1.77267 -0.00124 0.00000 -0.17658 -0.17374 -1.94641 D31 -0.01736 -0.00040 0.00000 -0.23026 -0.22706 -0.24443 D32 -0.09280 0.00110 0.00000 -0.08457 -0.08450 -0.17731 D33 2.67041 -0.00031 0.00000 -0.08285 -0.08023 2.59018 D34 -1.85747 0.00052 0.00000 -0.13653 -0.13355 -1.99102 D35 -2.72389 0.00111 0.00000 -0.10024 -0.10273 -2.82662 D36 0.03932 -0.00030 0.00000 -0.09852 -0.09845 -0.05913 D37 1.79463 0.00054 0.00000 -0.15220 -0.15178 1.64285 D38 -0.91162 0.00034 0.00000 0.20150 0.20315 -0.70847 D39 -3.05842 -0.00007 0.00000 0.16818 0.16702 -2.89141 D40 1.21359 0.00002 0.00000 0.20880 0.20851 1.42210 D41 -3.05231 0.00058 0.00000 0.19613 0.19760 -2.85471 D42 1.08407 0.00017 0.00000 0.16281 0.16147 1.24554 D43 -0.92711 0.00026 0.00000 0.20343 0.20296 -0.72414 D44 1.21521 0.00039 0.00000 0.20005 0.20270 1.41790 D45 -0.93160 -0.00002 0.00000 0.16673 0.16657 -0.76503 D46 -2.94277 0.00007 0.00000 0.20735 0.20806 -2.73471 D47 0.02243 -0.00031 0.00000 -0.04250 -0.04211 -0.01969 D48 0.51801 0.00085 0.00000 0.01583 0.01659 0.53460 D49 -1.18679 -0.00066 0.00000 -0.02927 -0.02326 -1.21005 D50 -2.94680 -0.00083 0.00000 -0.02388 -0.02220 -2.96900 Item Value Threshold Converged? Maximum Force 0.005712 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.333962 0.001800 NO RMS Displacement 0.100193 0.001200 NO Predicted change in Energy=-7.152555D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.584876 -3.228978 0.485597 2 6 0 -1.238943 -3.554645 0.353323 3 6 0 -2.982152 -1.891582 0.432293 4 1 0 -3.358991 -4.010330 0.437446 5 1 0 -4.054057 -1.661315 0.318228 6 6 0 -0.902707 -2.810353 -1.578559 7 1 0 0.102343 -3.260330 -1.556554 8 1 0 -1.672513 -3.418249 -2.079995 9 6 0 -1.066014 -1.430583 -1.545990 10 1 0 -0.208461 -0.775839 -1.330698 11 1 0 -1.910960 -0.945029 -2.054611 12 1 0 -0.923030 -4.600093 0.231675 13 1 0 -0.445981 -2.899597 0.754941 14 6 0 -2.043745 -0.887303 0.312336 15 1 0 -2.355768 0.150502 0.115333 16 1 0 -1.041120 -0.967371 0.736159 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391075 0.000000 3 C 1.396172 2.410558 0.000000 4 H 1.100947 2.170098 2.152006 0.000000 5 H 2.155011 3.392756 1.102278 2.452591 0.000000 6 C 2.695492 2.097425 3.035087 3.396697 3.853452 7 H 3.375279 2.352296 3.917025 4.064402 4.831906 8 H 2.729558 2.475403 3.218300 3.087438 3.809205 9 C 3.109423 2.854633 2.792437 3.980811 3.529441 10 H 3.868355 3.408751 3.470790 4.849135 4.276873 11 H 3.481844 3.613840 2.868467 4.207518 3.276629 12 H 2.169370 1.098891 3.408264 2.514770 4.295025 13 H 2.180805 1.104162 2.748155 3.133713 3.839567 14 C 2.409623 2.786413 1.379700 3.390992 2.154178 15 H 3.407413 3.877118 2.159381 4.292172 2.491593 16 H 2.749696 2.622915 2.171199 3.836842 3.119938 6 7 8 9 10 6 C 0.000000 7 H 1.101403 0.000000 8 H 1.101625 1.857160 0.000000 9 C 1.389782 2.170977 2.145651 0.000000 10 H 2.163946 2.514022 3.112432 1.100199 0.000000 11 H 2.173161 3.108386 2.484817 1.099268 1.857735 12 H 2.545688 2.458478 2.702276 3.636801 4.192438 13 H 2.379450 2.402872 3.132130 2.799415 2.986077 14 C 2.928407 3.705361 3.502392 2.168983 2.465817 15 H 3.707737 4.524520 4.245266 2.631215 2.749553 16 H 2.962036 3.438270 3.786315 2.328817 2.236494 11 12 13 14 15 11 H 0.000000 12 H 4.422962 0.000000 13 H 3.722912 1.842028 0.000000 14 C 2.371371 3.879087 2.607312 0.000000 15 H 2.471173 4.963307 3.655063 1.101457 0.000000 16 H 2.923271 3.669484 2.021890 1.091464 1.833947 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 -1.220457 0.795733 0.253274 2 6 0 -0.259818 1.382666 -0.563900 3 6 0 -1.317507 -0.595529 0.318612 4 1 0 -1.772895 1.397153 0.991644 5 1 0 -1.922569 -1.047417 1.121553 6 6 0 1.467238 0.611276 0.342424 7 1 0 2.075324 1.258661 -0.308893 8 1 0 1.270403 1.017530 1.347308 9 6 0 1.465830 -0.768267 0.174040 10 1 0 1.937633 -1.219050 -0.711756 11 1 0 1.328387 -1.446067 1.028491 12 1 0 -0.059244 2.461738 -0.509731 13 1 0 0.030917 0.929251 -1.527778 14 6 0 -0.510112 -1.390834 -0.468263 15 1 0 -0.472449 -2.480341 -0.310899 16 1 0 -0.166547 -1.081731 -1.457057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4334446 3.7800427 2.4510288 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1008792733 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113496533182 A.U. after 15 cycles Convg = 0.3674D-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 0.011366967 -0.004799813 -0.003970699 2 6 -0.007586844 -0.001770029 0.002464974 3 6 0.001396402 0.005595226 -0.000936360 4 1 0.001402035 -0.000710724 0.000543461 5 1 0.000565842 0.000149845 0.001043048 6 6 -0.000795351 0.012107287 -0.003878491 7 1 -0.000522661 0.001478362 0.001320185 8 1 0.000687312 -0.000957571 0.002314675 9 6 -0.000032117 -0.010051262 0.000999721 10 1 -0.000602085 -0.000900741 -0.000648708 11 1 0.000350749 -0.001652457 -0.000294336 12 1 -0.002122678 -0.000710158 -0.000023946 13 1 -0.002018841 -0.000668570 -0.001084216 14 6 -0.005711410 0.006133083 -0.001665059 15 1 -0.000861011 -0.002037491 -0.000856903 16 1 0.004483690 -0.001204986 0.004672654 ------------------------------------------------------------------- Cartesian Forces: Max 0.012107287 RMS 0.003779379 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011188510 RMS 0.002000491 Search for a saddle point. Step number 21 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.10659 0.00038 0.00715 0.01004 0.01102 Eigenvalues --- 0.01414 0.01593 0.02087 0.02350 0.02447 Eigenvalues --- 0.02590 0.02999 0.03149 0.03553 0.03775 Eigenvalues --- 0.04114 0.04522 0.04772 0.05249 0.05450 Eigenvalues --- 0.06549 0.06746 0.07933 0.08588 0.08814 Eigenvalues --- 0.09739 0.12049 0.18217 0.32193 0.32679 Eigenvalues --- 0.33480 0.38595 0.38735 0.39143 0.39556 Eigenvalues --- 0.40640 0.40673 0.41477 0.42418 0.45981 Eigenvalues --- 0.48174 0.61556 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.66071 -0.58601 0.18310 0.16766 0.13237 D33 R2 D35 D34 D28 1 -0.11970 -0.11566 0.10434 -0.09377 -0.08892 RFO step: Lambda0=2.444976722D-04 Lambda=-2.36417756D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03656355 RMS(Int)= 0.00086782 Iteration 2 RMS(Cart)= 0.00090208 RMS(Int)= 0.00035813 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00035813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62875 -0.01119 0.00000 -0.01764 -0.01742 2.61133 R2 2.63838 0.00536 0.00000 0.00549 0.00540 2.64378 R3 2.08049 -0.00051 0.00000 -0.00008 -0.00008 2.08041 R4 3.96356 0.00039 0.00000 -0.02535 -0.02528 3.93828 R5 2.07660 0.00007 0.00000 0.00086 0.00086 2.07746 R6 2.08656 -0.00092 0.00000 -0.00605 -0.00602 2.08054 R7 2.08300 -0.00063 0.00000 -0.00165 -0.00165 2.08135 R8 2.60726 -0.00285 0.00000 0.00525 0.00492 2.61218 R9 2.08135 -0.00105 0.00000 -0.00058 -0.00058 2.08077 R10 2.08177 -0.00101 0.00000 -0.00180 -0.00180 2.07997 R11 2.62631 -0.01031 0.00000 -0.02180 -0.02180 2.60451 R12 2.07908 -0.00113 0.00000 -0.00072 -0.00072 2.07835 R13 2.07732 -0.00086 0.00000 -0.00075 -0.00075 2.07657 R14 4.09878 0.00075 0.00000 -0.04675 -0.04690 4.05189 R15 3.82082 0.00094 0.00000 0.00790 0.00805 3.82887 R16 2.08145 -0.00152 0.00000 -0.00533 -0.00533 2.07612 R17 2.06257 0.00535 0.00000 0.01518 0.01525 2.07782 A1 2.08971 0.00150 0.00000 0.01220 0.01229 2.10200 A2 2.10599 -0.00214 0.00000 -0.01353 -0.01368 2.09231 A3 2.06927 0.00073 0.00000 0.00496 0.00480 2.07408 A4 1.73109 -0.00186 0.00000 -0.01959 -0.02005 1.71105 A5 2.10762 -0.00038 0.00000 -0.01105 -0.01110 2.09652 A6 2.11926 -0.00022 0.00000 -0.00999 -0.00991 2.10935 A7 1.76150 0.00154 0.00000 0.01797 0.01817 1.77967 A8 1.58017 0.00028 0.00000 0.00538 0.00524 1.58541 A9 1.98036 0.00069 0.00000 0.02062 0.02060 2.00096 A10 2.07232 -0.00009 0.00000 -0.00107 -0.00091 2.07141 A11 2.10254 0.00042 0.00000 0.00555 0.00515 2.10769 A12 2.09481 -0.00036 0.00000 -0.00273 -0.00256 2.09225 A13 1.55370 -0.00066 0.00000 0.01481 0.01565 1.56935 A14 1.68244 -0.00245 0.00000 -0.05322 -0.05316 1.62928 A15 1.88797 0.00206 0.00000 0.01607 0.01524 1.90321 A16 2.00568 0.00019 0.00000 -0.00630 -0.00634 1.99935 A17 2.10873 -0.00048 0.00000 -0.00729 -0.00781 2.10092 A18 2.06735 0.00069 0.00000 0.02229 0.02275 2.09010 A19 2.09882 -0.00019 0.00000 -0.00781 -0.00760 2.09122 A20 2.11531 -0.00074 0.00000 0.00013 -0.00010 2.11521 A21 1.89834 0.00142 0.00000 0.01875 0.01774 1.91609 A22 2.01174 0.00060 0.00000 0.00292 0.00289 2.01464 A23 1.60544 -0.00054 0.00000 -0.01365 -0.01359 1.59186 A24 1.51005 0.00006 0.00000 0.00824 0.00902 1.51907 A25 1.93069 0.00209 0.00000 0.00961 0.00918 1.93987 A26 1.77090 -0.00345 0.00000 -0.04013 -0.04011 1.73078 A27 2.10448 0.00042 0.00000 -0.00513 -0.00557 2.09891 A28 2.13842 -0.00168 0.00000 -0.03032 -0.02987 2.10855 A29 1.78284 0.00142 0.00000 -0.00733 -0.00786 1.77498 A30 1.47086 0.00181 0.00000 0.05819 0.05746 1.52832 A31 1.98100 0.00145 0.00000 0.03381 0.03382 2.01482 A32 1.92208 -0.00200 0.00000 0.00455 0.00419 1.92627 D1 -1.07391 0.00042 0.00000 -0.00267 -0.00231 -1.07622 D2 -2.97009 -0.00006 0.00000 -0.00714 -0.00690 -2.97699 D3 0.60702 -0.00048 0.00000 -0.01093 -0.01073 0.59629 D4 1.86088 0.00096 0.00000 0.01833 0.01843 1.87931 D5 -0.03530 0.00048 0.00000 0.01385 0.01384 -0.02146 D6 -2.74137 0.00006 0.00000 0.01006 0.01001 -2.73136 D7 2.91250 0.00024 0.00000 0.02195 0.02191 2.93441 D8 -0.05323 0.00049 0.00000 0.01097 0.01102 -0.04221 D9 -0.02662 0.00005 0.00000 0.00361 0.00358 -0.02304 D10 -2.99236 0.00030 0.00000 -0.00736 -0.00731 -2.99967 D11 -3.01696 -0.00068 0.00000 -0.05702 -0.05660 -3.07356 D12 -1.01042 -0.00064 0.00000 -0.06342 -0.06311 -1.07353 D13 1.13242 -0.00030 0.00000 -0.05782 -0.05742 1.07500 D14 -0.85320 -0.00122 0.00000 -0.06968 -0.06960 -0.92280 D15 1.15335 -0.00118 0.00000 -0.07608 -0.07611 1.07724 D16 -2.98700 -0.00084 0.00000 -0.07048 -0.07042 -3.05742 D17 1.13719 -0.00030 0.00000 -0.04570 -0.04534 1.09186 D18 -3.13944 -0.00026 0.00000 -0.05210 -0.05185 3.09189 D19 -0.99661 0.00008 0.00000 -0.04649 -0.04616 -1.04276 D20 -0.52459 0.00021 0.00000 0.01814 0.01813 -0.50646 D21 1.24020 -0.00184 0.00000 -0.00289 -0.00342 1.23678 D22 3.02331 0.00005 0.00000 0.02132 0.02135 3.04466 D23 1.02808 -0.00070 0.00000 0.01445 0.01406 1.04213 D24 2.97710 -0.00121 0.00000 -0.02577 -0.02582 2.95128 D25 -0.55130 -0.00032 0.00000 -0.02364 -0.02353 -0.57483 D26 -1.93539 -0.00047 0.00000 0.00316 0.00286 -1.93254 D27 0.01362 -0.00099 0.00000 -0.03707 -0.03702 -0.02339 D28 2.76841 -0.00010 0.00000 -0.03494 -0.03473 2.73368 D29 1.56929 0.00104 0.00000 0.05906 0.05931 1.62860 D30 -1.94641 0.00015 0.00000 0.04468 0.04518 -1.90123 D31 -0.24443 0.00085 0.00000 0.06727 0.06815 -0.17627 D32 -0.17731 0.00071 0.00000 0.03316 0.03318 -0.14412 D33 2.59018 -0.00018 0.00000 0.01877 0.01905 2.60923 D34 -1.99102 0.00051 0.00000 0.04137 0.04202 -1.94900 D35 -2.82662 -0.00027 0.00000 0.01498 0.01473 -2.81189 D36 -0.05913 -0.00116 0.00000 0.00060 0.00060 -0.05853 D37 1.64285 -0.00047 0.00000 0.02319 0.02357 1.66642 D38 -0.70847 0.00032 0.00000 -0.06471 -0.06435 -0.77281 D39 -2.89141 0.00070 0.00000 -0.03987 -0.04017 -2.93157 D40 1.42210 -0.00110 0.00000 -0.08573 -0.08609 1.33601 D41 -2.85471 0.00039 0.00000 -0.05528 -0.05474 -2.90946 D42 1.24554 0.00076 0.00000 -0.03044 -0.03056 1.21497 D43 -0.72414 -0.00104 0.00000 -0.07630 -0.07648 -0.80063 D44 1.41790 -0.00025 0.00000 -0.05898 -0.05834 1.35956 D45 -0.76503 0.00013 0.00000 -0.03414 -0.03416 -0.79920 D46 -2.73471 -0.00167 0.00000 -0.08000 -0.08009 -2.81480 D47 -0.01969 -0.00042 0.00000 -0.03110 -0.03126 -0.05095 D48 0.53460 -0.00065 0.00000 0.02633 0.02621 0.56082 D49 -1.21005 0.00232 0.00000 0.03760 0.03907 -1.17098 D50 -2.96900 0.00004 0.00000 0.02160 0.02124 -2.94775 Item Value Threshold Converged? Maximum Force 0.011189 0.000450 NO RMS Force 0.002000 0.000300 NO Maximum Displacement 0.129515 0.001800 NO RMS Displacement 0.036517 0.001200 NO Predicted change in Energy=-1.182224D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.574785 -3.219747 0.454130 2 6 0 -1.242402 -3.569431 0.344548 3 6 0 -2.960211 -1.875424 0.415067 4 1 0 -3.352351 -3.996939 0.396235 5 1 0 -4.029438 -1.635022 0.305278 6 6 0 -0.894994 -2.799893 -1.560807 7 1 0 0.128908 -3.204131 -1.535641 8 1 0 -1.636532 -3.461711 -2.033674 9 6 0 -1.107318 -1.438235 -1.541510 10 1 0 -0.263418 -0.755615 -1.364137 11 1 0 -1.979496 -0.991129 -2.038427 12 1 0 -0.957182 -4.623806 0.220046 13 1 0 -0.453534 -2.927028 0.765440 14 6 0 -2.015082 -0.871540 0.316519 15 1 0 -2.324604 0.161616 0.107265 16 1 0 -1.024537 -0.983058 0.780593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381858 0.000000 3 C 1.399029 2.413607 0.000000 4 H 1.100904 2.153444 2.157534 0.000000 5 H 2.156276 3.392793 1.101405 2.458733 0.000000 6 C 2.656679 2.084049 3.003970 3.361776 3.829351 7 H 3.356990 2.355641 3.887592 4.059538 4.810709 8 H 2.669837 2.413065 3.203866 3.022410 3.812281 9 C 3.051200 2.849115 2.729934 3.916886 3.462388 10 H 3.836725 3.434468 3.419390 4.811091 4.212268 11 H 3.396166 3.587411 2.786289 4.104534 3.179593 12 H 2.154719 1.099345 3.406429 2.482104 4.287056 13 H 2.163863 1.100974 2.740814 3.111939 3.829898 14 C 2.417909 2.806499 1.382304 3.400407 2.154220 15 H 3.408302 3.892066 2.155986 4.293408 2.484669 16 H 2.740917 2.631905 2.162582 3.827523 3.111336 6 7 8 9 10 6 C 0.000000 7 H 1.101098 0.000000 8 H 1.100675 1.852339 0.000000 9 C 1.378248 2.155616 2.148662 0.000000 10 H 2.148637 2.485672 3.107520 1.099817 0.000000 11 H 2.162381 3.097667 2.494278 1.098874 1.858778 12 H 2.549895 2.505494 2.625115 3.643279 4.237198 13 H 2.371176 2.389769 3.085516 2.822403 3.047340 14 C 2.915046 3.669900 3.517910 2.144166 2.430301 15 H 3.687382 4.477400 4.264453 2.599955 2.693477 16 H 2.966449 3.410064 3.799783 2.367741 2.287115 11 12 13 14 15 11 H 0.000000 12 H 4.397973 0.000000 13 H 3.733355 1.852072 0.000000 14 C 2.358249 3.899739 2.620114 0.000000 15 H 2.460064 4.978235 3.670671 1.098637 0.000000 16 H 2.976388 3.684263 2.026153 1.099536 1.858447 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 -1.166569 0.829191 0.267263 2 6 0 -0.217627 1.404789 -0.555978 3 6 0 -1.311098 -0.561428 0.317984 4 1 0 -1.691112 1.445121 1.013906 5 1 0 -1.928419 -0.999927 1.117814 6 6 0 1.475928 0.559430 0.316089 7 1 0 2.115568 1.143427 -0.363782 8 1 0 1.290515 1.035240 1.291134 9 6 0 1.404732 -0.812048 0.199698 10 1 0 1.879015 -1.313586 -0.656523 11 1 0 1.219064 -1.448706 1.075893 12 1 0 -0.000562 2.479821 -0.480175 13 1 0 0.036733 0.952389 -1.526946 14 6 0 -0.544498 -1.381788 -0.488302 15 1 0 -0.531476 -2.467444 -0.320422 16 1 0 -0.234533 -1.055208 -1.491421 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3986891 3.8862776 2.4875765 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.4882375093 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112443424674 A.U. after 14 cycles Convg = 0.3934D-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 -0.002625800 0.001901752 0.000302366 2 6 0.001062446 -0.002584907 0.000774541 3 6 0.000757119 0.000689037 0.001112178 4 1 -0.000265507 0.000073176 0.000081756 5 1 0.000053606 -0.000115412 0.000189656 6 6 0.001863817 -0.005209975 -0.002490975 7 1 0.000424617 0.000631683 0.000833194 8 1 0.000067538 0.000014582 -0.000608155 9 6 -0.001362322 0.005768658 0.002206273 10 1 0.000047984 0.000431486 -0.001103200 11 1 0.000198757 -0.000881084 -0.001438718 12 1 -0.000261608 -0.000021006 -0.000126438 13 1 0.001012797 -0.000676380 -0.000116755 14 6 -0.001790437 -0.001390959 -0.000697801 15 1 0.000377785 -0.000291495 0.000433327 16 1 0.000439207 0.001660843 0.000648750 ------------------------------------------------------------------- Cartesian Forces: Max 0.005768658 RMS 0.001549145 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005051159 RMS 0.000766398 Search for a saddle point. Step number 22 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.10650 -0.00721 0.00695 0.01021 0.01102 Eigenvalues --- 0.01382 0.01604 0.02086 0.02352 0.02503 Eigenvalues --- 0.02573 0.03012 0.03140 0.03557 0.03988 Eigenvalues --- 0.04133 0.04519 0.04775 0.05366 0.05488 Eigenvalues --- 0.06553 0.06889 0.08027 0.08627 0.08862 Eigenvalues --- 0.09848 0.12044 0.18220 0.32253 0.32706 Eigenvalues --- 0.33926 0.38596 0.38735 0.39151 0.39569 Eigenvalues --- 0.40637 0.40671 0.41488 0.42419 0.46160 Eigenvalues --- 0.48186 0.61567 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.65988 -0.58330 0.18977 0.16414 0.13654 D33 R2 D35 D34 D28 1 -0.12118 -0.11814 0.10656 -0.09005 -0.08823 RFO step: Lambda0=4.131045993D-07 Lambda=-7.89858016D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.08558172 RMS(Int)= 0.00413125 Iteration 2 RMS(Cart)= 0.00481368 RMS(Int)= 0.00145042 Iteration 3 RMS(Cart)= 0.00000798 RMS(Int)= 0.00145040 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00145040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61133 0.00274 0.00000 0.02231 0.02186 2.63319 R2 2.64378 -0.00045 0.00000 -0.01741 -0.01736 2.62642 R3 2.08041 0.00013 0.00000 0.00138 0.00138 2.08179 R4 3.93828 0.00156 0.00000 0.04554 0.04516 3.98344 R5 2.07746 -0.00003 0.00000 -0.00062 -0.00062 2.07684 R6 2.08054 0.00086 0.00000 -0.00228 -0.00248 2.07805 R7 2.08135 -0.00010 0.00000 0.00075 0.00075 2.08210 R8 2.61218 -0.00074 0.00000 -0.01032 -0.00982 2.60236 R9 2.08077 0.00018 0.00000 -0.00083 -0.00083 2.07995 R10 2.07997 0.00021 0.00000 0.00065 0.00065 2.08063 R11 2.60451 0.00505 0.00000 0.05651 0.05666 2.66117 R12 2.07835 0.00013 0.00000 -0.00049 -0.00049 2.07786 R13 2.07657 0.00013 0.00000 0.00213 0.00213 2.07870 R14 4.05189 0.00107 0.00000 -0.00391 -0.00344 4.04845 R15 3.82887 0.00134 0.00000 0.02143 0.02124 3.85011 R16 2.07612 -0.00046 0.00000 -0.00034 -0.00034 2.07578 R17 2.07782 0.00087 0.00000 0.00515 0.00522 2.08305 A1 2.10200 -0.00018 0.00000 -0.00437 -0.00552 2.09648 A2 2.09231 0.00036 0.00000 0.00593 0.00655 2.09886 A3 2.07408 -0.00016 0.00000 0.00036 0.00073 2.07480 A4 1.71105 0.00084 0.00000 0.06553 0.06377 1.77482 A5 2.09652 0.00042 0.00000 -0.00266 -0.00309 2.09343 A6 2.10935 -0.00062 0.00000 0.00870 0.01001 2.11936 A7 1.77967 -0.00036 0.00000 -0.00395 -0.00206 1.77761 A8 1.58541 -0.00050 0.00000 -0.06603 -0.06758 1.51784 A9 2.00096 0.00016 0.00000 -0.00611 -0.00668 1.99428 A10 2.07141 -0.00045 0.00000 -0.00128 -0.00131 2.07010 A11 2.10769 0.00064 0.00000 -0.00488 -0.00505 2.10264 A12 2.09225 -0.00020 0.00000 0.00500 0.00502 2.09727 A13 1.56935 0.00004 0.00000 0.03842 0.04070 1.61005 A14 1.62928 0.00061 0.00000 -0.02808 -0.02484 1.60444 A15 1.90321 -0.00063 0.00000 0.00345 -0.00352 1.89969 A16 1.99935 0.00028 0.00000 0.01750 0.01740 2.01675 A17 2.10092 0.00021 0.00000 -0.00937 -0.00893 2.09198 A18 2.09010 -0.00045 0.00000 -0.01269 -0.01242 2.07768 A19 2.09122 0.00038 0.00000 0.01915 0.01854 2.10976 A20 2.11521 -0.00086 0.00000 -0.04269 -0.04261 2.07260 A21 1.91609 -0.00050 0.00000 -0.00774 -0.01330 1.90278 A22 2.01464 0.00012 0.00000 0.00736 0.00741 2.02205 A23 1.59186 0.00024 0.00000 -0.03430 -0.03093 1.56093 A24 1.51907 0.00129 0.00000 0.08774 0.09022 1.60930 A25 1.93987 0.00006 0.00000 -0.00414 -0.00501 1.93486 A26 1.73078 0.00131 0.00000 0.02985 0.02696 1.75775 A27 2.09891 -0.00024 0.00000 -0.00437 -0.00430 2.09461 A28 2.10855 0.00016 0.00000 0.03299 0.03342 2.14198 A29 1.77498 -0.00035 0.00000 -0.03398 -0.03188 1.74310 A30 1.52832 -0.00046 0.00000 -0.00033 -0.00106 1.52726 A31 2.01482 -0.00013 0.00000 -0.02704 -0.02733 1.98749 A32 1.92627 -0.00025 0.00000 -0.02386 -0.02423 1.90204 D1 -1.07622 0.00011 0.00000 0.02167 0.02423 -1.05199 D2 -2.97699 -0.00015 0.00000 -0.01599 -0.01533 -2.99232 D3 0.59629 -0.00009 0.00000 -0.01434 -0.01435 0.58195 D4 1.87931 0.00020 0.00000 0.03369 0.03560 1.91491 D5 -0.02146 -0.00006 0.00000 -0.00397 -0.00397 -0.02542 D6 -2.73136 0.00001 0.00000 -0.00232 -0.00298 -2.73434 D7 2.93441 0.00012 0.00000 0.02622 0.02576 2.96017 D8 -0.04221 0.00021 0.00000 0.03376 0.03423 -0.00798 D9 -0.02304 -0.00003 0.00000 0.01372 0.01392 -0.00912 D10 -2.99967 0.00006 0.00000 0.02127 0.02240 -2.97727 D11 -3.07356 -0.00097 0.00000 -0.16257 -0.16325 3.04637 D12 -1.07353 -0.00068 0.00000 -0.14329 -0.14443 -1.21796 D13 1.07500 -0.00108 0.00000 -0.16885 -0.16977 0.90523 D14 -0.92280 -0.00035 0.00000 -0.14396 -0.14371 -1.06650 D15 1.07724 -0.00005 0.00000 -0.12468 -0.12489 0.95235 D16 -3.05742 -0.00046 0.00000 -0.15024 -0.15023 3.07554 D17 1.09186 -0.00034 0.00000 -0.16666 -0.16582 0.92604 D18 3.09189 -0.00005 0.00000 -0.14738 -0.14700 2.94489 D19 -1.04276 -0.00045 0.00000 -0.17294 -0.17234 -1.21510 D20 -0.50646 0.00014 0.00000 -0.01488 -0.01549 -0.52195 D21 1.23678 0.00074 0.00000 0.02267 0.01893 1.25571 D22 3.04466 0.00013 0.00000 -0.01387 -0.01511 3.02955 D23 1.04213 -0.00024 0.00000 0.00473 0.00312 1.04525 D24 2.95128 0.00013 0.00000 -0.01812 -0.01922 2.93206 D25 -0.57483 -0.00052 0.00000 -0.01916 -0.01967 -0.59450 D26 -1.93254 -0.00012 0.00000 0.01297 0.01234 -1.92019 D27 -0.02339 0.00025 0.00000 -0.00989 -0.01000 -0.03339 D28 2.73368 -0.00041 0.00000 -0.01092 -0.01045 2.72324 D29 1.62860 0.00041 0.00000 0.14538 0.14372 1.77232 D30 -1.90123 -0.00063 0.00000 0.09866 0.09889 -1.80234 D31 -0.17627 0.00026 0.00000 0.18408 0.18255 0.00628 D32 -0.14412 0.00068 0.00000 0.09941 0.09940 -0.04472 D33 2.60923 -0.00037 0.00000 0.05269 0.05457 2.66381 D34 -1.94900 0.00053 0.00000 0.13812 0.13823 -1.81076 D35 -2.81189 0.00052 0.00000 0.10572 0.10406 -2.70783 D36 -0.05853 -0.00053 0.00000 0.05901 0.05923 0.00070 D37 1.66642 0.00037 0.00000 0.14443 0.14289 1.80932 D38 -0.77281 0.00014 0.00000 -0.14645 -0.14744 -0.92026 D39 -2.93157 0.00005 0.00000 -0.14112 -0.14140 -3.07297 D40 1.33601 0.00029 0.00000 -0.11165 -0.11207 1.22394 D41 -2.90946 -0.00025 0.00000 -0.15034 -0.15146 -3.06092 D42 1.21497 -0.00035 0.00000 -0.14501 -0.14542 1.06956 D43 -0.80063 -0.00010 0.00000 -0.11554 -0.11609 -0.91672 D44 1.35956 -0.00036 0.00000 -0.15922 -0.15930 1.20026 D45 -0.79920 -0.00046 0.00000 -0.15388 -0.15326 -0.95245 D46 -2.81480 -0.00021 0.00000 -0.12441 -0.12393 -2.93873 D47 -0.05095 0.00010 0.00000 0.03902 0.03879 -0.01216 D48 0.56082 0.00035 0.00000 -0.01366 -0.01340 0.54742 D49 -1.17098 -0.00092 0.00000 -0.05003 -0.04677 -1.21774 D50 -2.94775 -0.00031 0.00000 -0.01069 -0.00998 -2.95774 Item Value Threshold Converged? Maximum Force 0.005051 0.000450 NO RMS Force 0.000766 0.000300 NO Maximum Displacement 0.348699 0.001800 NO RMS Displacement 0.085310 0.001200 NO Predicted change in Energy=-3.917530D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.627178 -3.206410 0.465830 2 6 0 -1.296897 -3.598247 0.330001 3 6 0 -2.960701 -1.857184 0.461891 4 1 0 -3.434376 -3.954141 0.411693 5 1 0 -4.024184 -1.576830 0.395795 6 6 0 -0.803996 -2.790680 -1.553697 7 1 0 0.251314 -3.086638 -1.452776 8 1 0 -1.452008 -3.512723 -2.074252 9 6 0 -1.151166 -1.425994 -1.568479 10 1 0 -0.385635 -0.647487 -1.438433 11 1 0 -2.063214 -1.117785 -2.100621 12 1 0 -1.049102 -4.660055 0.192167 13 1 0 -0.475878 -2.992083 0.739565 14 6 0 -1.982532 -0.896373 0.333619 15 1 0 -2.260453 0.147357 0.133647 16 1 0 -0.970969 -1.015823 0.754973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.393425 0.000000 3 C 1.389843 2.411833 0.000000 4 H 1.101636 2.168444 2.150376 0.000000 5 H 2.147571 3.395372 1.101801 2.449436 0.000000 6 C 2.752329 2.107946 3.096027 3.483576 3.955195 7 H 3.461374 2.415988 3.936311 4.220559 4.896593 8 H 2.815470 2.410769 3.383635 3.210071 4.057697 9 C 3.080082 2.888623 2.753678 3.940261 3.483584 10 H 3.898566 3.558755 3.421339 4.863306 4.179367 11 H 3.356647 3.556382 2.814011 4.029482 3.207525 12 H 2.162938 1.099017 3.403388 2.497206 4.289389 13 H 2.179211 1.099659 2.745805 3.128221 3.835570 14 C 2.401940 2.787513 1.377107 3.385837 2.152958 15 H 3.390072 3.872537 2.148552 4.275242 2.480381 16 H 2.761395 2.637374 2.180096 3.849666 3.125038 6 7 8 9 10 6 C 0.000000 7 H 1.100662 0.000000 8 H 1.101020 1.862549 0.000000 9 C 1.408230 2.176712 2.168121 0.000000 10 H 2.186683 2.520986 3.122658 1.099556 0.000000 11 H 2.164101 3.106948 2.471841 1.099999 1.863851 12 H 2.569569 2.621557 2.572034 3.683672 4.381751 13 H 2.325355 2.311733 3.023486 2.869794 3.201398 14 C 2.922209 3.602574 3.595078 2.142346 2.398373 15 H 3.687880 4.391405 4.350241 2.569667 2.572577 16 H 2.916840 3.264415 3.804001 2.366250 2.299851 11 12 13 14 15 11 H 0.000000 12 H 4.339698 0.000000 13 H 3.754902 1.846716 0.000000 14 C 2.445619 3.880284 2.612815 0.000000 15 H 2.575159 4.958025 3.661684 1.098454 0.000000 16 H 3.059054 3.688263 2.037390 1.102301 1.844397 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 -1.221458 0.784515 0.286442 2 6 0 -0.267078 1.413755 -0.510332 3 6 0 -1.328581 -0.601191 0.283483 4 1 0 -1.781291 1.359793 1.040924 5 1 0 -1.964833 -1.082756 1.043248 6 6 0 1.524430 0.600618 0.246466 7 1 0 2.128130 1.098056 -0.527844 8 1 0 1.418443 1.152376 1.193342 9 6 0 1.417535 -0.803503 0.257776 10 1 0 1.895911 -1.412206 -0.523031 11 1 0 1.229871 -1.312167 1.214877 12 1 0 -0.088110 2.492796 -0.403195 13 1 0 0.026794 1.001690 -1.486596 14 6 0 -0.501945 -1.363846 -0.511158 15 1 0 -0.452144 -2.451717 -0.367429 16 1 0 -0.150184 -1.027953 -1.500354 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4343197 3.7665408 2.4311610 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 141.9526735210 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.113185945334 A.U. after 14 cycles Convg = 0.6744D-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 0.011232633 -0.008732269 -0.001661892 2 6 -0.006250113 0.000023977 -0.003313458 3 6 -0.004200452 0.000211698 -0.000624682 4 1 0.001332378 -0.000347535 0.000323090 5 1 0.000014619 0.000711819 0.000204432 6 6 -0.008287352 0.022622703 0.001653670 7 1 -0.001568777 0.000651512 0.001080017 8 1 0.001047915 0.000942016 0.000712627 9 6 0.002569175 -0.023779817 0.004123813 10 1 0.000133238 -0.002139311 -0.000920263 11 1 0.000762171 0.000461395 0.001615263 12 1 -0.000802493 0.000151158 -0.000773797 13 1 -0.000219995 -0.000050812 0.002798497 14 6 0.007193881 0.009387428 -0.007080841 15 1 -0.000887684 0.000963846 0.000873069 16 1 -0.002069144 -0.001077808 0.000990455 ------------------------------------------------------------------- Cartesian Forces: Max 0.023779817 RMS 0.005901272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.022976606 RMS 0.003058593 Search for a saddle point. Step number 23 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 19 20 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 --- -0.10731 -0.00628 0.00189 0.00860 0.01050 Eigenvalues --- 0.01125 0.01570 0.01659 0.02340 0.02366 Eigenvalues --- 0.02751 0.02994 0.03129 0.03553 0.04009 Eigenvalues --- 0.04177 0.04508 0.04783 0.05398 0.05555 Eigenvalues --- 0.06530 0.06840 0.08607 0.08856 0.08895 Eigenvalues --- 0.09892 0.10972 0.18237 0.32419 0.32646 Eigenvalues --- 0.35722 0.38601 0.38737 0.39323 0.39601 Eigenvalues --- 0.40640 0.40670 0.41544 0.42431 0.47900 Eigenvalues --- 0.48195 0.61466 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.64338 -0.59848 0.19931 0.15719 0.14630 R2 D33 D35 D34 D6 1 -0.12112 -0.11894 0.10117 -0.09326 0.08897 RFO step: Lambda0=7.248078769D-06 Lambda=-7.60106845D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.552 Iteration 1 RMS(Cart)= 0.03168423 RMS(Int)= 0.00118260 Iteration 2 RMS(Cart)= 0.00085741 RMS(Int)= 0.00060128 Iteration 3 RMS(Cart)= 0.00000068 RMS(Int)= 0.00060128 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.63319 -0.01038 0.00000 -0.02822 -0.02791 2.60528 R2 2.62642 0.00650 0.00000 0.00806 0.00841 2.63483 R3 2.08179 -0.00076 0.00000 0.00191 0.00191 2.08370 R4 3.98344 -0.00333 0.00000 0.08327 0.08303 4.06647 R5 2.07684 -0.00023 0.00000 0.00046 0.00046 2.07730 R6 2.07805 0.00118 0.00000 -0.00570 -0.00548 2.07258 R7 2.08210 0.00015 0.00000 0.00020 0.00020 2.08230 R8 2.60236 0.00455 0.00000 0.00932 0.00936 2.61171 R9 2.07995 -0.00158 0.00000 -0.00171 -0.00171 2.07824 R10 2.08063 -0.00157 0.00000 -0.00403 -0.00403 2.07660 R11 2.66117 -0.02298 0.00000 -0.05404 -0.05395 2.60721 R12 2.07786 -0.00153 0.00000 0.00333 0.00333 2.08119 R13 2.07870 -0.00128 0.00000 0.00138 0.00138 2.08008 R14 4.04845 -0.00408 0.00000 -0.13720 -0.13690 3.91154 R15 3.85011 0.00080 0.00000 0.20753 0.20707 4.05718 R16 2.07578 0.00098 0.00000 0.00702 0.00702 2.08280 R17 2.08305 -0.00118 0.00000 -0.00794 -0.00834 2.07471 A1 2.09648 0.00102 0.00000 0.02322 0.02331 2.11979 A2 2.09886 -0.00162 0.00000 -0.01082 -0.01108 2.08779 A3 2.07480 0.00051 0.00000 -0.01196 -0.01181 2.06299 A4 1.77482 -0.00332 0.00000 -0.02222 -0.02204 1.75278 A5 2.09343 -0.00077 0.00000 0.00039 -0.00007 2.09336 A6 2.11936 0.00061 0.00000 0.03870 0.03772 2.15709 A7 1.77761 0.00235 0.00000 0.01009 0.01016 1.78776 A8 1.51784 0.00088 0.00000 -0.04990 -0.04916 1.46868 A9 1.99428 0.00036 0.00000 -0.01307 -0.01387 1.98041 A10 2.07010 0.00131 0.00000 0.00159 0.00151 2.07161 A11 2.10264 -0.00138 0.00000 0.00210 0.00193 2.10457 A12 2.09727 -0.00001 0.00000 -0.00468 -0.00438 2.09289 A13 1.61005 -0.00147 0.00000 -0.03079 -0.03071 1.57934 A14 1.60444 -0.00223 0.00000 -0.03697 -0.03646 1.56797 A15 1.89969 0.00404 0.00000 0.01447 0.01391 1.91360 A16 2.01675 0.00037 0.00000 0.00372 0.00253 2.01928 A17 2.09198 -0.00128 0.00000 -0.00515 -0.00492 2.08707 A18 2.07768 0.00067 0.00000 0.02506 0.02460 2.10228 A19 2.10976 -0.00139 0.00000 -0.01766 -0.01785 2.09191 A20 2.07260 0.00068 0.00000 0.01366 0.01308 2.08568 A21 1.90278 0.00336 0.00000 0.01968 0.01949 1.92227 A22 2.02205 0.00034 0.00000 -0.01470 -0.01497 2.00708 A23 1.56093 -0.00095 0.00000 0.00611 0.00657 1.56750 A24 1.60930 -0.00169 0.00000 0.01612 0.01559 1.62488 A25 1.93486 0.00061 0.00000 -0.04554 -0.04542 1.88944 A26 1.75775 -0.00496 0.00000 0.02682 0.02717 1.78492 A27 2.09461 0.00115 0.00000 0.00559 0.00486 2.09947 A28 2.14198 -0.00175 0.00000 -0.00792 -0.01017 2.13180 A29 1.74310 0.00322 0.00000 0.00891 0.00892 1.75202 A30 1.52726 0.00204 0.00000 0.03897 0.03939 1.56664 A31 1.98749 0.00060 0.00000 -0.02595 -0.02659 1.96090 A32 1.90204 0.00036 0.00000 -0.03021 -0.03156 1.87048 D1 -1.05199 0.00145 0.00000 0.05473 0.05457 -0.99742 D2 -2.99232 0.00120 0.00000 0.05758 0.05736 -2.93496 D3 0.58195 0.00058 0.00000 -0.00941 -0.01077 0.57118 D4 1.91491 0.00091 0.00000 0.05643 0.05616 1.97107 D5 -0.02542 0.00066 0.00000 0.05928 0.05895 0.03352 D6 -2.73434 0.00004 0.00000 -0.00770 -0.00918 -2.74353 D7 2.96017 -0.00055 0.00000 0.00563 0.00463 2.96480 D8 -0.00798 -0.00003 0.00000 0.01250 0.01109 0.00310 D9 -0.00912 0.00020 0.00000 0.00390 0.00305 -0.00606 D10 -2.97727 0.00071 0.00000 0.01078 0.00951 -2.96776 D11 3.04637 0.00079 0.00000 -0.04787 -0.04780 2.99857 D12 -1.21796 0.00095 0.00000 -0.04808 -0.04738 -1.26535 D13 0.90523 0.00175 0.00000 -0.03285 -0.03276 0.87247 D14 -1.06650 -0.00044 0.00000 -0.05225 -0.05265 -1.11916 D15 0.95235 -0.00029 0.00000 -0.05247 -0.05224 0.90012 D16 3.07554 0.00051 0.00000 -0.03723 -0.03762 3.03793 D17 0.92604 0.00020 0.00000 -0.07555 -0.07662 0.84941 D18 2.94489 0.00035 0.00000 -0.07576 -0.07621 2.86868 D19 -1.21510 0.00115 0.00000 -0.06052 -0.06159 -1.27669 D20 -0.52195 -0.00123 0.00000 0.05406 0.05403 -0.46792 D21 1.25571 -0.00454 0.00000 0.00023 -0.00192 1.25379 D22 3.02955 -0.00155 0.00000 -0.01162 -0.01236 3.01720 D23 1.04525 -0.00138 0.00000 -0.00746 -0.00784 1.03742 D24 2.93206 -0.00033 0.00000 0.02352 0.02374 2.95580 D25 -0.59450 -0.00019 0.00000 -0.07044 -0.07088 -0.66538 D26 -1.92019 -0.00098 0.00000 -0.00111 -0.00190 -1.92209 D27 -0.03339 0.00007 0.00000 0.02986 0.02968 -0.00371 D28 2.72324 0.00021 0.00000 -0.06410 -0.06494 2.65830 D29 1.77232 0.00105 0.00000 0.01713 0.01690 1.78922 D30 -1.80234 0.00020 0.00000 -0.03500 -0.03515 -1.83749 D31 0.00628 0.00062 0.00000 0.00441 0.00420 0.01048 D32 -0.04472 0.00079 0.00000 0.04853 0.04849 0.00377 D33 2.66381 -0.00006 0.00000 -0.00361 -0.00356 2.66024 D34 -1.81076 0.00036 0.00000 0.03580 0.03579 -1.77497 D35 -2.70783 0.00124 0.00000 -0.00725 -0.00750 -2.71533 D36 0.00070 0.00039 0.00000 -0.05939 -0.05956 -0.05885 D37 1.80932 0.00080 0.00000 -0.01998 -0.02021 1.78911 D38 -0.92026 0.00029 0.00000 0.01770 0.01783 -0.90242 D39 -3.07297 -0.00039 0.00000 -0.00025 -0.00022 -3.07319 D40 1.22394 -0.00145 0.00000 0.01918 0.01912 1.24306 D41 -3.06092 0.00146 0.00000 0.03016 0.03021 -3.03071 D42 1.06956 0.00078 0.00000 0.01221 0.01216 1.08171 D43 -0.91672 -0.00027 0.00000 0.03164 0.03150 -0.88522 D44 1.20026 0.00117 0.00000 0.04451 0.04465 1.24491 D45 -0.95245 0.00049 0.00000 0.02656 0.02659 -0.92586 D46 -2.93873 -0.00056 0.00000 0.04599 0.04594 -2.89279 D47 -0.01216 -0.00046 0.00000 -0.09538 -0.09516 -0.10731 D48 0.54742 -0.00025 0.00000 0.08221 0.08171 0.62913 D49 -1.21774 0.00448 0.00000 0.02571 0.02510 -1.19264 D50 -2.95774 0.00004 0.00000 -0.00042 -0.00009 -2.95782 Item Value Threshold Converged? Maximum Force 0.022977 0.000450 NO RMS Force 0.003059 0.000300 NO Maximum Displacement 0.130781 0.001800 NO RMS Displacement 0.031933 0.001200 NO Predicted change in Energy=-2.726615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.613878 -3.215569 0.483849 2 6 0 -1.307317 -3.634100 0.348103 3 6 0 -2.951553 -1.863129 0.453329 4 1 0 -3.429475 -3.957050 0.454922 5 1 0 -4.016175 -1.584800 0.395776 6 6 0 -0.811503 -2.753025 -1.551496 7 1 0 0.242536 -3.037459 -1.418952 8 1 0 -1.445174 -3.494706 -2.057386 9 6 0 -1.162286 -1.418686 -1.549495 10 1 0 -0.386431 -0.648005 -1.419112 11 1 0 -2.053743 -1.091746 -2.106294 12 1 0 -1.086568 -4.697830 0.180404 13 1 0 -0.445727 -3.061289 0.712018 14 6 0 -1.976740 -0.898694 0.281012 15 1 0 -2.259214 0.148025 0.082611 16 1 0 -0.983728 -0.983033 0.741636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.378657 0.000000 3 C 1.394292 2.418867 0.000000 4 H 1.102647 2.149246 2.147770 0.000000 5 H 2.152580 3.397030 1.101908 2.444440 0.000000 6 C 2.757740 2.151883 3.064482 3.511291 3.927664 7 H 3.436782 2.424976 3.884159 4.223827 4.851812 8 H 2.810989 2.413465 3.351852 3.234641 4.034327 9 C 3.077400 2.920611 2.722188 3.949826 3.457796 10 H 3.895531 3.589964 3.400354 4.870513 4.164906 11 H 3.396059 3.611755 2.820064 4.081965 3.217856 12 H 2.149849 1.099261 3.404142 2.472514 4.280180 13 H 2.185576 1.096761 2.789565 3.125898 3.876614 14 C 2.411430 2.816925 1.382059 3.390313 2.154810 15 H 3.405957 3.909099 2.159052 4.284830 2.487502 16 H 2.776339 2.699581 2.174862 3.861173 3.110864 6 7 8 9 10 6 C 0.000000 7 H 1.099758 0.000000 8 H 1.098888 1.861461 0.000000 9 C 1.379678 2.147322 2.155884 0.000000 10 H 2.151586 2.470849 3.103552 1.101318 0.000000 11 H 2.147280 3.087254 2.479307 1.100732 1.857163 12 H 2.618664 2.661069 2.565893 3.708243 4.410184 13 H 2.313507 2.239488 2.975961 2.885489 3.220120 14 C 2.855592 3.519855 3.534111 2.069899 2.341441 15 H 3.630739 4.319809 4.302527 2.514280 2.529061 16 H 2.901894 3.223745 3.788926 2.339008 2.266681 11 12 13 14 15 11 H 0.000000 12 H 4.378156 0.000000 13 H 3.795748 1.836179 0.000000 14 C 2.396336 3.903326 2.684508 0.000000 15 H 2.523996 4.986679 3.739597 1.102169 0.000000 16 H 3.044250 3.758361 2.146969 1.097889 1.827695 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 -1.374689 0.497348 0.270090 2 6 0 -0.606610 1.352035 -0.491658 3 6 0 -1.150474 -0.878797 0.268948 4 1 0 -2.072462 0.910978 1.016986 5 1 0 -1.671649 -1.500376 1.014747 6 6 0 1.355675 0.884764 0.257804 7 1 0 1.813481 1.501119 -0.529589 8 1 0 1.118873 1.407601 1.194886 9 6 0 1.542580 -0.482159 0.247723 10 1 0 2.150439 -0.946600 -0.544553 11 1 0 1.508113 -1.040961 1.195437 12 1 0 -0.669376 2.437528 -0.329982 13 1 0 -0.177765 1.079256 -1.463547 14 6 0 -0.140942 -1.426121 -0.500056 15 1 0 0.148156 -2.481529 -0.368480 16 1 0 0.098948 -1.049440 -1.503014 --------------------------------------------------------------------- Rotational constants (GHZ): 4.4375237 3.8169834 2.4340807 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1751076529 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112555878427 A.U. after 15 cycles Convg = 0.3998D-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 -0.001152530 -0.001502949 0.000272685 2 6 0.004023254 -0.002994525 -0.004745433 3 6 -0.000605820 0.000069614 -0.000898792 4 1 0.000413324 -0.000246654 0.000057623 5 1 0.000362416 0.000079337 -0.000202586 6 6 0.000151350 -0.005797794 0.000858555 7 1 -0.000221792 -0.001245011 0.000360903 8 1 0.000306168 0.000056755 -0.000393914 9 6 -0.002582210 0.004698824 -0.000357911 10 1 0.000907492 0.000004154 -0.001633826 11 1 -0.000598288 0.000384622 0.000887347 12 1 -0.000799716 -0.000449104 -0.000224476 13 1 -0.000736483 0.002693283 0.004562770 14 6 0.000586486 0.008879960 -0.000652533 15 1 -0.002243137 -0.001095320 0.000087759 16 1 0.002189484 -0.003535190 0.002021830 ------------------------------------------------------------------- Cartesian Forces: Max 0.008879960 RMS 0.002326000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006123008 RMS 0.001182748 Search for a saddle point. Step number 24 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 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 --- -0.10728 0.00173 0.00359 0.00927 0.01068 Eigenvalues --- 0.01161 0.01579 0.01664 0.02330 0.02523 Eigenvalues --- 0.02791 0.03002 0.03108 0.03567 0.04029 Eigenvalues --- 0.04187 0.04488 0.04817 0.05345 0.05533 Eigenvalues --- 0.06521 0.06872 0.08602 0.08806 0.08863 Eigenvalues --- 0.09851 0.10947 0.18203 0.32267 0.32713 Eigenvalues --- 0.36472 0.38604 0.38740 0.39394 0.39641 Eigenvalues --- 0.40659 0.40693 0.41552 0.42435 0.48129 Eigenvalues --- 0.49426 0.61544 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.65585 -0.58724 0.19780 0.15715 0.14429 R2 D33 D35 D28 D34 1 -0.12138 -0.11991 0.10077 -0.08986 -0.08977 RFO step: Lambda0=2.600225793D-05 Lambda=-1.54099748D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02773573 RMS(Int)= 0.00062108 Iteration 2 RMS(Cart)= 0.00053427 RMS(Int)= 0.00029102 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00029102 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60528 0.00123 0.00000 0.00710 0.00692 2.61221 R2 2.63483 0.00253 0.00000 0.00242 0.00246 2.63729 R3 2.08370 -0.00014 0.00000 -0.00140 -0.00140 2.08230 R4 4.06647 -0.00152 0.00000 -0.05454 -0.05478 4.01169 R5 2.07730 0.00031 0.00000 0.00010 0.00010 2.07740 R6 2.07258 0.00268 0.00000 0.00767 0.00768 2.08026 R7 2.08230 -0.00032 0.00000 -0.00037 -0.00037 2.08194 R8 2.61171 0.00151 0.00000 0.00155 0.00177 2.61348 R9 2.07824 0.00015 0.00000 0.00122 0.00122 2.07947 R10 2.07660 -0.00003 0.00000 0.00143 0.00143 2.07803 R11 2.60721 0.00612 0.00000 0.00760 0.00769 2.61490 R12 2.08119 0.00045 0.00000 -0.00105 -0.00105 2.08014 R13 2.08008 0.00015 0.00000 -0.00166 -0.00166 2.07842 R14 3.91154 0.00096 0.00000 0.07655 0.07685 3.98839 R15 4.05718 0.00104 0.00000 -0.07939 -0.07953 3.97765 R16 2.08280 -0.00048 0.00000 -0.00420 -0.00420 2.07860 R17 2.07471 0.00344 0.00000 0.00305 0.00296 2.07767 A1 2.11979 0.00040 0.00000 -0.00413 -0.00449 2.11530 A2 2.08779 -0.00068 0.00000 -0.00033 -0.00023 2.08755 A3 2.06299 0.00031 0.00000 0.00376 0.00399 2.06698 A4 1.75278 -0.00151 0.00000 -0.01624 -0.01646 1.73632 A5 2.09336 0.00005 0.00000 -0.00508 -0.00530 2.08806 A6 2.15709 -0.00165 0.00000 -0.02748 -0.02760 2.12949 A7 1.78776 -0.00007 0.00000 -0.01149 -0.01167 1.77609 A8 1.46868 0.00258 0.00000 0.06341 0.06358 1.53226 A9 1.98041 0.00131 0.00000 0.02120 0.02094 2.00135 A10 2.07161 -0.00017 0.00000 -0.00182 -0.00190 2.06971 A11 2.10457 0.00084 0.00000 0.00590 0.00597 2.11054 A12 2.09289 -0.00062 0.00000 -0.00364 -0.00361 2.08928 A13 1.57934 -0.00026 0.00000 0.00363 0.00374 1.58308 A14 1.56797 -0.00036 0.00000 0.01264 0.01300 1.58097 A15 1.91360 0.00038 0.00000 0.00373 0.00318 1.91677 A16 2.01928 -0.00042 0.00000 -0.00781 -0.00792 2.01135 A17 2.08707 0.00001 0.00000 0.00220 0.00236 2.08942 A18 2.10228 0.00046 0.00000 -0.00300 -0.00322 2.09906 A19 2.09191 -0.00081 0.00000 -0.00201 -0.00215 2.08975 A20 2.08568 0.00076 0.00000 0.01305 0.01260 2.09828 A21 1.92227 -0.00016 0.00000 -0.00402 -0.00399 1.91828 A22 2.00708 -0.00007 0.00000 0.00522 0.00514 2.01222 A23 1.56750 0.00095 0.00000 0.01161 0.01178 1.57927 A24 1.62488 -0.00053 0.00000 -0.04257 -0.04258 1.58230 A25 1.88944 0.00098 0.00000 0.01658 0.01642 1.90587 A26 1.78492 -0.00218 0.00000 -0.04605 -0.04608 1.73884 A27 2.09947 -0.00020 0.00000 -0.00841 -0.00885 2.09062 A28 2.13180 -0.00186 0.00000 -0.01408 -0.01456 2.11724 A29 1.75202 0.00081 0.00000 0.00478 0.00426 1.75628 A30 1.56664 0.00193 0.00000 0.00804 0.00751 1.57415 A31 1.96090 0.00196 0.00000 0.04040 0.04041 2.00131 A32 1.87048 0.00097 0.00000 0.02939 0.02899 1.89947 D1 -0.99742 -0.00126 0.00000 -0.03623 -0.03622 -1.03363 D2 -2.93496 -0.00015 0.00000 -0.00883 -0.00877 -2.94373 D3 0.57118 0.00056 0.00000 0.02496 0.02439 0.59556 D4 1.97107 -0.00100 0.00000 -0.04067 -0.04071 1.93036 D5 0.03352 0.00011 0.00000 -0.01327 -0.01326 0.02026 D6 -2.74353 0.00082 0.00000 0.02053 0.01989 -2.72363 D7 2.96480 0.00017 0.00000 -0.01033 -0.01065 2.95415 D8 0.00310 -0.00008 0.00000 -0.01266 -0.01317 -0.01007 D9 -0.00606 0.00001 0.00000 -0.00558 -0.00581 -0.01187 D10 -2.96776 -0.00024 0.00000 -0.00791 -0.00833 -2.97609 D11 2.99857 0.00051 0.00000 0.03720 0.03711 3.03568 D12 -1.26535 0.00008 0.00000 0.02950 0.02939 -1.23595 D13 0.87247 0.00052 0.00000 0.03240 0.03219 0.90466 D14 -1.11916 -0.00006 0.00000 0.02106 0.02109 -1.09806 D15 0.90012 -0.00048 0.00000 0.01335 0.01337 0.91349 D16 3.03793 -0.00004 0.00000 0.01626 0.01617 3.05410 D17 0.84941 0.00179 0.00000 0.05542 0.05524 0.90465 D18 2.86868 0.00136 0.00000 0.04771 0.04752 2.91620 D19 -1.27669 0.00180 0.00000 0.05061 0.05032 -1.22637 D20 -0.46792 -0.00064 0.00000 -0.03899 -0.03877 -0.50669 D21 1.25379 -0.00076 0.00000 -0.01681 -0.01849 1.23530 D22 3.01720 0.00023 0.00000 -0.00297 -0.00281 3.01439 D23 1.03742 0.00077 0.00000 0.01478 0.01477 1.05219 D24 2.95580 0.00016 0.00000 -0.01526 -0.01487 2.94093 D25 -0.66538 0.00043 0.00000 0.03977 0.03941 -0.62598 D26 -1.92209 0.00048 0.00000 0.01223 0.01203 -1.91006 D27 -0.00371 -0.00014 0.00000 -0.01782 -0.01761 -0.02132 D28 2.65830 0.00014 0.00000 0.03721 0.03666 2.69496 D29 1.78922 0.00074 0.00000 -0.00100 -0.00111 1.78811 D30 -1.83749 0.00044 0.00000 0.03789 0.03791 -1.79958 D31 0.01048 0.00007 0.00000 -0.01191 -0.01216 -0.00168 D32 0.00377 0.00082 0.00000 -0.00907 -0.00905 -0.00529 D33 2.66024 0.00052 0.00000 0.02981 0.02996 2.69021 D34 -1.77497 0.00014 0.00000 -0.01998 -0.02011 -1.79508 D35 -2.71533 0.00078 0.00000 0.01597 0.01584 -2.69950 D36 -0.05885 0.00048 0.00000 0.05486 0.05485 -0.00400 D37 1.78911 0.00010 0.00000 0.00506 0.00478 1.79389 D38 -0.90242 -0.00019 0.00000 -0.00417 -0.00422 -0.90664 D39 -3.07319 0.00052 0.00000 0.02021 0.02002 -3.05317 D40 1.24306 -0.00192 0.00000 -0.02290 -0.02308 1.21998 D41 -3.03071 0.00032 0.00000 -0.00607 -0.00603 -3.03674 D42 1.08171 0.00103 0.00000 0.01830 0.01821 1.09992 D43 -0.88522 -0.00140 0.00000 -0.02480 -0.02489 -0.91011 D44 1.24491 0.00035 0.00000 -0.01105 -0.01083 1.23407 D45 -0.92586 0.00106 0.00000 0.01332 0.01341 -0.91245 D46 -2.89279 -0.00137 0.00000 -0.02979 -0.02969 -2.92249 D47 -0.10731 0.00052 0.00000 0.04927 0.04961 -0.05771 D48 0.62913 -0.00061 0.00000 -0.04311 -0.04295 0.58618 D49 -1.19264 0.00103 0.00000 0.00876 0.00891 -1.18373 D50 -2.95782 -0.00080 0.00000 -0.00288 -0.00264 -2.96046 Item Value Threshold Converged? Maximum Force 0.006123 0.000450 NO RMS Force 0.001183 0.000300 NO Maximum Displacement 0.093046 0.001800 NO RMS Displacement 0.027769 0.001200 NO Predicted change in Energy=-8.059736D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.602376 -3.209619 0.461849 2 6 0 -1.286919 -3.617570 0.343691 3 6 0 -2.944381 -1.856745 0.440687 4 1 0 -3.410993 -3.956067 0.405684 5 1 0 -4.008336 -1.583236 0.357225 6 6 0 -0.827250 -2.772441 -1.548699 7 1 0 0.226798 -3.069348 -1.440422 8 1 0 -1.473215 -3.509533 -2.047341 9 6 0 -1.164380 -1.430420 -1.557661 10 1 0 -0.376673 -0.668906 -1.451418 11 1 0 -2.078801 -1.092695 -2.067023 12 1 0 -1.060270 -4.680059 0.175643 13 1 0 -0.454227 -3.030499 0.760565 14 6 0 -1.973581 -0.880145 0.312336 15 1 0 -2.268282 0.159659 0.107783 16 1 0 -0.984089 -0.993472 0.778026 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382321 0.000000 3 C 1.395595 2.420143 0.000000 4 H 1.101908 2.151770 2.150838 0.000000 5 H 2.152392 3.397764 1.101713 2.447344 0.000000 6 C 2.717444 2.122894 3.046047 3.449104 3.894363 7 H 3.412115 2.403111 3.881411 4.174674 4.834916 8 H 2.767849 2.400711 3.329613 3.157802 3.989911 9 C 3.051524 2.900651 2.709898 3.909078 3.431942 10 H 3.881954 3.570096 3.403549 4.843693 4.158866 11 H 3.339265 3.579610 2.760726 4.010974 3.136991 12 H 2.149930 1.099315 3.404589 2.470422 4.279530 13 H 2.176202 1.100824 2.771441 3.118506 3.858619 14 C 2.417475 2.822407 1.382995 3.396493 2.153272 15 H 3.404265 3.909755 2.152631 4.281791 2.475418 16 H 2.762269 2.676984 2.168360 3.847789 3.109818 6 7 8 9 10 6 C 0.000000 7 H 1.100406 0.000000 8 H 1.099646 1.857999 0.000000 9 C 1.383747 2.152953 2.158212 0.000000 10 H 2.153449 2.475160 3.102691 1.100761 0.000000 11 H 2.157912 3.100898 2.491631 1.099851 1.858980 12 H 2.581988 2.619656 2.546039 3.684472 4.382235 13 H 2.353390 2.304267 3.025252 2.904951 3.236666 14 C 2.891074 3.564608 3.568210 2.110567 2.388632 15 H 3.663020 4.364498 4.328933 2.553557 2.587626 16 H 2.933084 3.270630 3.814776 2.383036 2.333392 11 12 13 14 15 11 H 0.000000 12 H 4.351567 0.000000 13 H 3.793359 1.852153 0.000000 14 C 2.391150 3.910520 2.670836 0.000000 15 H 2.516758 4.988664 3.727469 1.099947 0.000000 16 H 3.050007 3.736254 2.104884 1.099457 1.851510 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 -1.283473 0.654404 0.282792 2 6 0 -0.432759 1.400766 -0.510959 3 6 0 -1.230586 -0.740181 0.287107 4 1 0 -1.898510 1.158406 1.045624 5 1 0 -1.795684 -1.286740 1.058929 6 6 0 1.432551 0.738038 0.255913 7 1 0 1.968388 1.304118 -0.520828 8 1 0 1.253337 1.283209 1.193938 9 6 0 1.477394 -0.644973 0.250649 10 1 0 2.044553 -1.169839 -0.533264 11 1 0 1.337729 -1.206979 1.185697 12 1 0 -0.363234 2.487610 -0.361192 13 1 0 -0.101664 1.051281 -1.500933 14 6 0 -0.330884 -1.419800 -0.513724 15 1 0 -0.170023 -2.497311 -0.362140 16 1 0 -0.068357 -1.053282 -1.516495 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3874349 3.8545254 2.4549015 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2113811113 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111732861119 A.U. after 14 cycles Convg = 0.7030D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000229013 -0.000616220 0.000375313 2 6 0.001026577 -0.000437708 -0.002034762 3 6 0.000222660 0.000474710 0.000156596 4 1 0.000085882 -0.000095773 -0.000052206 5 1 0.000034496 -0.000026918 -0.000000445 6 6 -0.000331297 -0.000637597 0.000303915 7 1 -0.000208794 -0.000292740 0.000261418 8 1 -0.000002704 0.000377834 -0.000190718 9 6 -0.000390971 0.000330197 0.001640947 10 1 -0.000202167 -0.000033464 -0.000215009 11 1 0.000269161 -0.000343697 -0.000391249 12 1 0.000254198 0.000115755 0.000228085 13 1 -0.001017011 0.000014570 0.001074723 14 6 -0.000880351 0.001910581 -0.001526979 15 1 0.000036536 -0.000185430 0.000702570 16 1 0.000874770 -0.000554102 -0.000332199 ------------------------------------------------------------------- Cartesian Forces: Max 0.002034762 RMS 0.000668328 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000945313 RMS 0.000272131 Search for a saddle point. Step number 25 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 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 --- -0.10698 0.00108 0.00378 0.00916 0.00974 Eigenvalues --- 0.01178 0.01595 0.01658 0.02343 0.02764 Eigenvalues --- 0.02806 0.03027 0.03081 0.03581 0.04104 Eigenvalues --- 0.04255 0.04542 0.04807 0.05337 0.05618 Eigenvalues --- 0.06561 0.06893 0.08551 0.08620 0.08862 Eigenvalues --- 0.09857 0.10839 0.18228 0.32360 0.32721 Eigenvalues --- 0.36692 0.38605 0.38740 0.39403 0.39665 Eigenvalues --- 0.40659 0.40694 0.41568 0.42436 0.48150 Eigenvalues --- 0.49785 0.61562 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.64791 -0.59275 0.19887 0.15821 0.14512 R2 D33 D35 D34 D3 1 -0.12320 -0.11355 0.10317 -0.09443 0.09364 RFO step: Lambda0=8.401299194D-06 Lambda=-2.84109871D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02742451 RMS(Int)= 0.00069773 Iteration 2 RMS(Cart)= 0.00067674 RMS(Int)= 0.00035737 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00035737 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61221 -0.00006 0.00000 -0.00080 -0.00066 2.61155 R2 2.63729 0.00095 0.00000 0.00746 0.00741 2.64470 R3 2.08230 0.00000 0.00000 -0.00122 -0.00122 2.08109 R4 4.01169 -0.00093 0.00000 -0.05410 -0.05443 3.95726 R5 2.07740 -0.00009 0.00000 -0.00090 -0.00090 2.07650 R6 2.08026 -0.00017 0.00000 -0.00146 -0.00136 2.07889 R7 2.08194 -0.00004 0.00000 0.00025 0.00025 2.08219 R8 2.61348 0.00008 0.00000 -0.00517 -0.00535 2.60813 R9 2.07947 -0.00010 0.00000 -0.00024 -0.00024 2.07922 R10 2.07803 -0.00017 0.00000 0.00176 0.00176 2.07979 R11 2.61490 0.00026 0.00000 -0.00775 -0.00782 2.60709 R12 2.08014 -0.00019 0.00000 -0.00331 -0.00331 2.07683 R13 2.07842 -0.00015 0.00000 -0.00086 -0.00086 2.07755 R14 3.98839 -0.00059 0.00000 0.05284 0.05313 4.04153 R15 3.97765 0.00032 0.00000 -0.09559 -0.09547 3.88219 R16 2.07860 -0.00032 0.00000 -0.00204 -0.00204 2.07656 R17 2.07767 0.00075 0.00000 -0.00245 -0.00249 2.07519 A1 2.11530 0.00010 0.00000 -0.01207 -0.01209 2.10321 A2 2.08755 -0.00017 0.00000 0.00684 0.00675 2.09430 A3 2.06698 0.00008 0.00000 0.00419 0.00429 2.07127 A4 1.73632 -0.00012 0.00000 0.00264 0.00294 1.73925 A5 2.08806 0.00019 0.00000 0.01891 0.01848 2.10654 A6 2.12949 -0.00041 0.00000 -0.02932 -0.02948 2.10001 A7 1.77609 0.00015 0.00000 -0.00081 -0.00055 1.77555 A8 1.53226 0.00023 0.00000 0.03602 0.03563 1.56789 A9 2.00135 0.00011 0.00000 -0.00508 -0.00527 1.99607 A10 2.06971 -0.00008 0.00000 -0.00400 -0.00389 2.06582 A11 2.11054 0.00014 0.00000 0.00399 0.00364 2.11419 A12 2.08928 -0.00006 0.00000 0.00036 0.00061 2.08989 A13 1.58308 -0.00035 0.00000 -0.01019 -0.00985 1.57323 A14 1.58097 0.00023 0.00000 0.03032 0.03091 1.61188 A15 1.91677 0.00011 0.00000 -0.00067 -0.00159 1.91519 A16 2.01135 0.00001 0.00000 -0.00305 -0.00309 2.00826 A17 2.08942 0.00013 0.00000 0.01089 0.01088 2.10030 A18 2.09906 -0.00014 0.00000 -0.01618 -0.01620 2.08286 A19 2.08975 0.00004 0.00000 0.01692 0.01665 2.10640 A20 2.09828 -0.00026 0.00000 -0.00387 -0.00392 2.09437 A21 1.91828 0.00035 0.00000 -0.00074 -0.00107 1.91722 A22 2.01222 0.00006 0.00000 0.00237 0.00197 2.01419 A23 1.57927 -0.00021 0.00000 -0.01820 -0.01786 1.56142 A24 1.58230 0.00025 0.00000 -0.01777 -0.01776 1.56454 A25 1.90587 0.00040 0.00000 0.03020 0.02941 1.93527 A26 1.73884 -0.00026 0.00000 -0.00758 -0.00741 1.73143 A27 2.09062 0.00017 0.00000 0.01458 0.01458 2.10520 A28 2.11724 -0.00042 0.00000 0.00970 0.00841 2.12565 A29 1.75628 0.00054 0.00000 0.02596 0.02566 1.78194 A30 1.57415 -0.00018 0.00000 -0.05220 -0.05188 1.52227 A31 2.00131 0.00020 0.00000 -0.01123 -0.01072 1.99059 A32 1.89947 0.00010 0.00000 0.01404 0.01301 1.91249 D1 -1.03363 0.00006 0.00000 -0.02672 -0.02649 -1.06013 D2 -2.94373 -0.00012 0.00000 -0.03463 -0.03497 -2.97870 D3 0.59556 0.00018 0.00000 0.01210 0.01131 0.60687 D4 1.93036 0.00005 0.00000 -0.03307 -0.03285 1.89751 D5 0.02026 -0.00013 0.00000 -0.04098 -0.04133 -0.02107 D6 -2.72363 0.00017 0.00000 0.00575 0.00495 -2.71868 D7 2.95415 0.00003 0.00000 0.00145 0.00108 2.95523 D8 -0.01007 0.00007 0.00000 -0.00076 -0.00135 -0.01141 D9 -0.01187 0.00006 0.00000 0.00744 0.00708 -0.00479 D10 -2.97609 0.00011 0.00000 0.00522 0.00465 -2.97144 D11 3.03568 -0.00005 0.00000 0.05847 0.05865 3.09433 D12 -1.23595 -0.00004 0.00000 0.05580 0.05587 -1.18009 D13 0.90466 -0.00006 0.00000 0.05117 0.05142 0.95608 D14 -1.09806 0.00017 0.00000 0.07947 0.07944 -1.01862 D15 0.91349 0.00018 0.00000 0.07681 0.07665 0.99014 D16 3.05410 0.00015 0.00000 0.07218 0.07221 3.12631 D17 0.90465 0.00034 0.00000 0.08186 0.08182 0.98647 D18 2.91620 0.00035 0.00000 0.07919 0.07903 2.99524 D19 -1.22637 0.00032 0.00000 0.07456 0.07459 -1.15178 D20 -0.50669 -0.00036 0.00000 -0.05292 -0.05288 -0.55956 D21 1.23530 -0.00038 0.00000 -0.02921 -0.03032 1.20498 D22 3.01439 -0.00009 0.00000 -0.01378 -0.01486 2.99953 D23 1.05219 -0.00036 0.00000 -0.01653 -0.01654 1.03565 D24 2.94093 0.00018 0.00000 0.01522 0.01522 2.95615 D25 -0.62598 0.00011 0.00000 0.04828 0.04821 -0.57777 D26 -1.91006 -0.00031 0.00000 -0.01834 -0.01855 -1.92861 D27 -0.02132 0.00023 0.00000 0.01341 0.01320 -0.00812 D28 2.69496 0.00016 0.00000 0.04647 0.04619 2.74115 D29 1.78811 -0.00004 0.00000 -0.06084 -0.06103 1.72708 D30 -1.79958 -0.00044 0.00000 -0.02102 -0.02107 -1.82065 D31 -0.00168 -0.00003 0.00000 -0.04594 -0.04608 -0.04776 D32 -0.00529 0.00026 0.00000 -0.05304 -0.05299 -0.05828 D33 2.69021 -0.00014 0.00000 -0.01322 -0.01303 2.67718 D34 -1.79508 0.00028 0.00000 -0.03813 -0.03804 -1.83312 D35 -2.69950 0.00025 0.00000 -0.03116 -0.03142 -2.73092 D36 -0.00400 -0.00015 0.00000 0.00866 0.00854 0.00454 D37 1.79389 0.00027 0.00000 -0.01626 -0.01647 1.77743 D38 -0.90664 0.00022 0.00000 0.03813 0.03799 -0.86865 D39 -3.05317 -0.00006 0.00000 0.01668 0.01641 -3.03676 D40 1.21998 -0.00027 0.00000 0.03667 0.03658 1.25656 D41 -3.03674 0.00018 0.00000 0.02775 0.02776 -3.00897 D42 1.09992 -0.00009 0.00000 0.00629 0.00618 1.10610 D43 -0.91011 -0.00031 0.00000 0.02629 0.02635 -0.88376 D44 1.23407 0.00012 0.00000 0.02594 0.02585 1.25993 D45 -0.91245 -0.00015 0.00000 0.00449 0.00427 -0.90818 D46 -2.92249 -0.00037 0.00000 0.02448 0.02444 -2.89805 D47 -0.05771 0.00041 0.00000 0.08927 0.08944 0.03173 D48 0.58618 -0.00029 0.00000 -0.07282 -0.07268 0.51349 D49 -1.18373 0.00018 0.00000 -0.03270 -0.03254 -1.21627 D50 -2.96046 -0.00035 0.00000 -0.03574 -0.03624 -2.99670 Item Value Threshold Converged? Maximum Force 0.000945 0.000450 NO RMS Force 0.000272 0.000300 YES Maximum Displacement 0.104806 0.001800 NO RMS Displacement 0.027555 0.001200 NO Predicted change in Energy=-1.549851D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.598121 -3.213620 0.452254 2 6 0 -1.275800 -3.597135 0.332974 3 6 0 -2.948758 -1.858797 0.439863 4 1 0 -3.398249 -3.967189 0.383600 5 1 0 -4.015318 -1.594886 0.357007 6 6 0 -0.844252 -2.788733 -1.549967 7 1 0 0.199403 -3.124808 -1.458039 8 1 0 -1.518458 -3.494908 -2.057941 9 6 0 -1.144542 -1.442229 -1.558716 10 1 0 -0.354947 -0.690553 -1.419631 11 1 0 -2.051994 -1.084715 -2.066045 12 1 0 -1.008856 -4.653311 0.189179 13 1 0 -0.477405 -2.983438 0.775883 14 6 0 -1.988684 -0.874257 0.322453 15 1 0 -2.277431 0.170073 0.139401 16 1 0 -0.983563 -0.992589 0.748649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381971 0.000000 3 C 1.399516 2.414960 0.000000 4 H 1.101265 2.155062 2.156508 0.000000 5 H 2.153559 3.393307 1.101846 2.451387 0.000000 6 C 2.695455 2.094090 3.041900 3.413260 3.888121 7 H 3.388694 2.367920 3.887896 4.128479 4.837244 8 H 2.746975 2.405370 3.310838 3.117336 3.959339 9 C 3.048724 2.870425 2.724526 3.902206 3.454657 10 H 3.860266 3.516791 3.398584 4.821792 4.168043 11 H 3.342501 3.559497 2.771816 4.015198 3.160078 12 H 2.160483 1.098838 3.411066 2.493545 4.291963 13 H 2.157581 1.100103 2.735929 3.106924 3.823658 14 C 2.420925 2.814672 1.380161 3.399535 2.151220 15 H 3.413224 3.902895 2.158071 4.293344 2.486501 16 H 2.761816 2.653649 2.169714 3.848664 3.115716 6 7 8 9 10 6 C 0.000000 7 H 1.100278 0.000000 8 H 1.100579 1.856853 0.000000 9 C 1.379610 2.155782 2.145351 0.000000 10 H 2.158418 2.496874 3.102517 1.099010 0.000000 11 H 2.151431 3.098458 2.468553 1.099394 1.858275 12 H 2.555068 2.551379 2.578980 3.658496 4.326583 13 H 2.362639 2.338474 3.062017 2.875891 3.176885 14 C 2.912199 3.608719 3.571442 2.138683 2.395350 15 H 3.696283 4.420720 4.340097 2.601261 2.620535 16 H 2.920476 3.288653 3.797982 2.356274 2.277679 11 12 13 14 15 11 H 0.000000 12 H 4.348453 0.000000 13 H 3.763114 1.848009 0.000000 14 C 2.398588 3.906286 2.634047 0.000000 15 H 2.547412 4.987664 3.686439 1.098867 0.000000 16 H 3.012065 3.703314 2.054365 1.098141 1.843112 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 -1.181370 0.816373 0.281989 2 6 0 -0.237196 1.421405 -0.525672 3 6 0 -1.317239 -0.576468 0.295329 4 1 0 -1.712350 1.406443 1.045311 5 1 0 -1.948683 -1.033354 1.074174 6 6 0 1.502273 0.564853 0.265393 7 1 0 2.107011 1.089082 -0.489649 8 1 0 1.384726 1.098127 1.220944 9 6 0 1.396681 -0.810501 0.241388 10 1 0 1.868181 -1.395325 -0.560791 11 1 0 1.192752 -1.362425 1.170075 12 1 0 -0.021498 2.494555 -0.429408 13 1 0 0.005368 0.996290 -1.510896 14 6 0 -0.526398 -1.378274 -0.502495 15 1 0 -0.514488 -2.468247 -0.363482 16 1 0 -0.181525 -1.049468 -1.491871 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3967896 3.8601378 2.4642978 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.3214794448 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111885260231 A.U. after 13 cycles Convg = 0.6260D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000779339 0.001273828 -0.000763238 2 6 0.000279006 -0.001560302 0.002079155 3 6 -0.000369817 -0.000618625 -0.000001070 4 1 0.000016783 0.000118908 0.000149937 5 1 0.000052381 0.000074961 0.000244376 6 6 0.000973631 -0.002544142 -0.002003242 7 1 0.000409337 0.000298486 0.000221109 8 1 0.000228386 -0.000597655 0.000285145 9 6 -0.001851066 0.003283538 0.000514044 10 1 0.000778780 -0.000095096 -0.000804354 11 1 0.000098337 0.000293851 -0.000382241 12 1 -0.000991258 -0.000183880 -0.000561291 13 1 0.001711508 0.000143662 0.000121064 14 6 -0.000700113 0.001111471 -0.000494135 15 1 -0.001020565 -0.000451046 -0.000387491 16 1 0.001164010 -0.000547960 0.001782233 ------------------------------------------------------------------- Cartesian Forces: Max 0.003283538 RMS 0.001030487 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003365245 RMS 0.000549503 Search for a saddle point. Step number 26 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 22 23 24 25 26 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 Eigenvalues --- -0.10686 -0.00108 0.00656 0.00697 0.00988 Eigenvalues --- 0.01185 0.01617 0.01660 0.02333 0.02754 Eigenvalues --- 0.02791 0.03028 0.03219 0.03535 0.04096 Eigenvalues --- 0.04237 0.04497 0.04811 0.05357 0.05547 Eigenvalues --- 0.06570 0.06928 0.08414 0.08601 0.08855 Eigenvalues --- 0.09728 0.10702 0.18235 0.32464 0.32664 Eigenvalues --- 0.36914 0.38605 0.38742 0.39412 0.39694 Eigenvalues --- 0.40658 0.40701 0.41589 0.42436 0.48163 Eigenvalues --- 0.50204 0.61617 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.65083 -0.59022 0.19894 0.16013 0.14407 R2 D33 D35 D3 D6 1 -0.12405 -0.10853 0.10416 0.09375 0.09314 RFO step: Lambda0=1.783704234D-06 Lambda=-1.12056380D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07566609 RMS(Int)= 0.00357687 Iteration 2 RMS(Cart)= 0.00408323 RMS(Int)= 0.00110759 Iteration 3 RMS(Cart)= 0.00000652 RMS(Int)= 0.00110757 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00110757 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61155 0.00108 0.00000 0.00519 0.00554 2.61709 R2 2.64470 -0.00045 0.00000 -0.01081 -0.01016 2.63454 R3 2.08109 -0.00010 0.00000 0.00142 0.00142 2.08251 R4 3.95726 0.00131 0.00000 0.05889 0.05901 4.01626 R5 2.07650 0.00001 0.00000 -0.00093 -0.00093 2.07557 R6 2.07889 0.00141 0.00000 0.00579 0.00576 2.08466 R7 2.08219 -0.00005 0.00000 0.00084 0.00084 2.08303 R8 2.60813 0.00015 0.00000 0.00643 0.00679 2.61492 R9 2.07922 0.00032 0.00000 0.00116 0.00116 2.08039 R10 2.07979 0.00011 0.00000 -0.00376 -0.00376 2.07603 R11 2.60709 0.00337 0.00000 0.02039 0.01979 2.62687 R12 2.07683 0.00039 0.00000 0.00442 0.00442 2.08125 R13 2.07755 0.00019 0.00000 -0.00074 -0.00074 2.07681 R14 4.04153 0.00085 0.00000 -0.03257 -0.03298 4.00855 R15 3.88219 0.00048 0.00000 0.18513 0.18496 4.06715 R16 2.07656 -0.00010 0.00000 -0.00050 -0.00050 2.07605 R17 2.07519 0.00212 0.00000 0.01324 0.01320 2.08838 A1 2.10321 0.00048 0.00000 0.01818 0.01757 2.12078 A2 2.09430 -0.00012 0.00000 -0.01139 -0.01125 2.08305 A3 2.07127 -0.00032 0.00000 -0.00622 -0.00584 2.06543 A4 1.73925 -0.00040 0.00000 -0.05038 -0.05152 1.68774 A5 2.10654 -0.00012 0.00000 -0.02233 -0.02301 2.08353 A6 2.10001 -0.00004 0.00000 0.01368 0.01394 2.11395 A7 1.77555 -0.00018 0.00000 -0.00413 -0.00433 1.77121 A8 1.56789 0.00042 0.00000 0.02412 0.02359 1.59148 A9 1.99607 0.00026 0.00000 0.02458 0.02443 2.02050 A10 2.06582 0.00006 0.00000 -0.00443 -0.00439 2.06143 A11 2.11419 0.00008 0.00000 0.01618 0.01560 2.12979 A12 2.08989 -0.00011 0.00000 -0.01069 -0.01025 2.07964 A13 1.57323 0.00017 0.00000 -0.02447 -0.02305 1.55018 A14 1.61188 -0.00022 0.00000 -0.01124 -0.00868 1.60320 A15 1.91519 -0.00021 0.00000 -0.00383 -0.00861 1.90658 A16 2.00826 -0.00007 0.00000 0.00097 0.00038 2.00864 A17 2.10030 0.00000 0.00000 -0.00339 -0.00301 2.09729 A18 2.08286 0.00019 0.00000 0.01964 0.01944 2.10230 A19 2.10640 -0.00037 0.00000 -0.03654 -0.03730 2.06910 A20 2.09437 0.00016 0.00000 0.01696 0.01729 2.11165 A21 1.91722 -0.00049 0.00000 0.01000 0.00489 1.92210 A22 2.01419 0.00002 0.00000 0.00168 0.00153 2.01572 A23 1.56142 0.00087 0.00000 0.06332 0.06655 1.62797 A24 1.56454 0.00015 0.00000 -0.02656 -0.02462 1.53992 A25 1.93527 -0.00034 0.00000 -0.02111 -0.02172 1.91356 A26 1.73143 0.00015 0.00000 0.02285 0.02076 1.75219 A27 2.10520 -0.00037 0.00000 -0.04734 -0.04702 2.05818 A28 2.12565 -0.00035 0.00000 -0.00190 -0.00263 2.12302 A29 1.78194 -0.00028 0.00000 -0.00196 -0.00055 1.78139 A30 1.52227 0.00046 0.00000 0.01782 0.01839 1.54066 A31 1.99059 0.00062 0.00000 0.03678 0.03656 2.02715 A32 1.91249 0.00021 0.00000 -0.03920 -0.03992 1.87257 D1 -1.06013 -0.00036 0.00000 -0.00120 0.00016 -1.05997 D2 -2.97870 0.00018 0.00000 0.04764 0.04727 -2.93143 D3 0.60687 -0.00012 0.00000 -0.00005 -0.00065 0.60623 D4 1.89751 -0.00016 0.00000 0.00175 0.00257 1.90008 D5 -0.02107 0.00038 0.00000 0.05059 0.04968 0.02861 D6 -2.71868 0.00008 0.00000 0.00290 0.00176 -2.71692 D7 2.95523 0.00029 0.00000 0.00005 -0.00130 2.95393 D8 -0.01141 0.00015 0.00000 -0.00574 -0.00667 -0.01808 D9 -0.00479 0.00007 0.00000 -0.00228 -0.00309 -0.00789 D10 -2.97144 -0.00006 0.00000 -0.00807 -0.00846 -2.97990 D11 3.09433 -0.00020 0.00000 0.10621 0.10565 -3.08320 D12 -1.18009 -0.00027 0.00000 0.10580 0.10513 -1.07496 D13 0.95608 -0.00022 0.00000 0.12124 0.12022 1.07630 D14 -1.01862 -0.00054 0.00000 0.06216 0.06233 -0.95629 D15 0.99014 -0.00061 0.00000 0.06174 0.06181 1.05195 D16 3.12631 -0.00056 0.00000 0.07718 0.07690 -3.07998 D17 0.98647 -0.00020 0.00000 0.09248 0.09243 1.07890 D18 2.99524 -0.00027 0.00000 0.09206 0.09190 3.08714 D19 -1.15178 -0.00022 0.00000 0.10750 0.10699 -1.04479 D20 -0.55956 0.00046 0.00000 0.04588 0.04588 -0.51369 D21 1.20498 0.00024 0.00000 0.00313 0.00150 1.20647 D22 2.99953 0.00026 0.00000 0.01222 0.01094 3.01047 D23 1.03565 0.00044 0.00000 -0.01718 -0.01858 1.01707 D24 2.95615 0.00005 0.00000 -0.02222 -0.02374 2.93240 D25 -0.57777 -0.00014 0.00000 -0.05238 -0.05306 -0.63083 D26 -1.92861 0.00029 0.00000 -0.02371 -0.02461 -1.95322 D27 -0.00812 -0.00010 0.00000 -0.02875 -0.02978 -0.03790 D28 2.74115 -0.00029 0.00000 -0.05891 -0.05909 2.68206 D29 1.72708 0.00049 0.00000 -0.09483 -0.09618 1.63090 D30 -1.82065 -0.00004 0.00000 -0.14524 -0.14488 -1.96553 D31 -0.04776 -0.00010 0.00000 -0.16363 -0.16419 -0.21195 D32 -0.05828 0.00042 0.00000 -0.05974 -0.06017 -0.11844 D33 2.67718 -0.00010 0.00000 -0.11014 -0.10886 2.56831 D34 -1.83312 -0.00016 0.00000 -0.12853 -0.12817 -1.96129 D35 -2.73092 0.00017 0.00000 -0.10140 -0.10306 -2.83398 D36 0.00454 -0.00036 0.00000 -0.15181 -0.15176 -0.14722 D37 1.77743 -0.00042 0.00000 -0.17020 -0.17107 1.60636 D38 -0.86865 -0.00006 0.00000 0.15335 0.15339 -0.71526 D39 -3.03676 0.00038 0.00000 0.19663 0.19670 -2.84006 D40 1.25656 -0.00034 0.00000 0.15528 0.15527 1.41183 D41 -3.00897 0.00008 0.00000 0.16406 0.16333 -2.84564 D42 1.10610 0.00052 0.00000 0.20734 0.20664 1.31274 D43 -0.88376 -0.00020 0.00000 0.16598 0.16521 -0.71855 D44 1.25993 0.00007 0.00000 0.16274 0.16285 1.42277 D45 -0.90818 0.00051 0.00000 0.20602 0.20616 -0.70203 D46 -2.89805 -0.00021 0.00000 0.16467 0.16472 -2.73332 D47 0.03173 -0.00036 0.00000 -0.07931 -0.07896 -0.04723 D48 0.51349 0.00023 0.00000 0.06596 0.06537 0.57886 D49 -1.21627 -0.00021 0.00000 0.02810 0.02968 -1.18659 D50 -2.99670 -0.00014 0.00000 0.02064 0.01937 -2.97733 Item Value Threshold Converged? Maximum Force 0.003365 0.000450 NO RMS Force 0.000550 0.000300 NO Maximum Displacement 0.268473 0.001800 NO RMS Displacement 0.075845 0.001200 NO Predicted change in Energy=-6.596564D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.564167 -3.224000 0.468158 2 6 0 -1.236093 -3.601999 0.361877 3 6 0 -2.946143 -1.883934 0.424060 4 1 0 -3.350734 -3.994139 0.416809 5 1 0 -4.019967 -1.652712 0.331931 6 6 0 -0.901201 -2.789768 -1.573346 7 1 0 0.117855 -3.205430 -1.546537 8 1 0 -1.660528 -3.446495 -2.019470 9 6 0 -1.095723 -1.413967 -1.532607 10 1 0 -0.223644 -0.763955 -1.359607 11 1 0 -1.937186 -0.945546 -2.062065 12 1 0 -0.988191 -4.659830 0.200931 13 1 0 -0.430463 -2.980033 0.787397 14 6 0 -2.022815 -0.861574 0.293587 15 1 0 -2.398701 0.145098 0.065020 16 1 0 -1.029274 -0.912810 0.774789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384905 0.000000 3 C 1.394140 2.424848 0.000000 4 H 1.102016 2.151394 2.148653 0.000000 5 H 2.146359 3.398614 1.102293 2.436670 0.000000 6 C 2.668661 2.125315 2.998659 3.378082 3.827489 7 H 3.354486 2.373286 3.875266 4.062991 4.802202 8 H 2.656005 2.423869 3.172577 3.015322 3.783345 9 C 3.071743 2.897630 2.733765 3.942408 3.476306 10 H 3.856241 3.470311 3.442067 4.834091 4.250089 11 H 3.462150 3.663847 2.842426 4.175746 3.251042 12 H 2.148655 1.098347 3.404257 2.464012 4.272188 13 H 2.171204 1.103154 2.768049 3.113475 3.854059 14 C 2.429937 2.851934 1.383756 3.404632 2.148485 15 H 3.397163 3.934529 2.132035 4.261855 2.435542 16 H 2.791329 2.728554 2.177264 3.874521 3.112526 6 7 8 9 10 6 C 0.000000 7 H 1.100895 0.000000 8 H 1.098588 1.855916 0.000000 9 C 1.390081 2.163863 2.164997 0.000000 10 H 2.146785 2.472320 3.113853 1.101348 0.000000 11 H 2.171005 3.097747 2.516565 1.099001 1.860819 12 H 2.579295 2.528292 2.618091 3.681351 4.265871 13 H 2.414726 2.408050 3.099863 2.877074 3.092476 14 C 2.908847 3.669085 3.487593 2.121231 2.445321 15 H 3.679699 4.489567 4.217765 2.584734 2.754417 16 H 3.008839 3.458405 3.824386 2.362128 2.286229 11 12 13 14 15 11 H 0.000000 12 H 4.451702 0.000000 13 H 3.811664 1.864597 0.000000 14 C 2.358703 3.937739 2.695794 0.000000 15 H 2.434541 5.009526 3.763275 1.098600 0.000000 16 H 2.978777 3.790931 2.152242 1.105126 1.870367 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 -1.314010 0.582381 0.262032 2 6 0 -0.514490 1.366983 -0.552295 3 6 0 -1.172079 -0.803849 0.304998 4 1 0 -1.957667 1.065924 1.014581 5 1 0 -1.704969 -1.356233 1.096168 6 6 0 1.342226 0.830016 0.331579 7 1 0 1.842708 1.543898 -0.340626 8 1 0 1.038621 1.240514 1.304313 9 6 0 1.545496 -0.536284 0.175916 10 1 0 2.120287 -0.887007 -0.695621 11 1 0 1.542407 -1.211247 1.043221 12 1 0 -0.513671 2.457035 -0.417565 13 1 0 -0.175961 1.005367 -1.537983 14 6 0 -0.243988 -1.471039 -0.474928 15 1 0 -0.046483 -2.527800 -0.248719 16 1 0 -0.004194 -1.139701 -1.501581 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3394974 3.8743624 2.4541429 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1123245816 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112825119440 A.U. after 14 cycles Convg = 0.8273D-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 0.002376416 -0.001533653 0.000909771 2 6 -0.002779663 0.003428983 -0.001852243 3 6 0.000098816 0.001038101 0.001252248 4 1 -0.000104019 -0.000079144 -0.000138370 5 1 -0.000195860 -0.000018467 -0.000297968 6 6 0.000249660 0.005647731 0.003235090 7 1 -0.000400724 0.000831849 0.000715471 8 1 -0.000023603 0.000799808 -0.001730054 9 6 0.001299346 -0.007316342 0.000829929 10 1 -0.001345891 0.000657673 -0.000350784 11 1 -0.000231371 -0.001277417 -0.000175552 12 1 0.001251505 0.000061714 0.000813835 13 1 -0.001198886 -0.001372723 -0.002226694 14 6 0.001610351 -0.002986095 0.000191834 15 1 0.002888526 0.001784904 0.000413355 16 1 -0.003494606 0.000333078 -0.001589866 ------------------------------------------------------------------- Cartesian Forces: Max 0.007316342 RMS 0.001992610 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.007351787 RMS 0.001122198 Search for a saddle point. Step number 27 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 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 --- -0.10687 0.00170 0.00264 0.00788 0.01037 Eigenvalues --- 0.01186 0.01612 0.01661 0.02332 0.02768 Eigenvalues --- 0.02781 0.03031 0.03217 0.03533 0.04105 Eigenvalues --- 0.04362 0.04652 0.04828 0.05332 0.05538 Eigenvalues --- 0.06554 0.06932 0.08314 0.08614 0.08880 Eigenvalues --- 0.09507 0.10667 0.18201 0.32374 0.32674 Eigenvalues --- 0.36952 0.38605 0.38744 0.39399 0.39700 Eigenvalues --- 0.40660 0.40702 0.41581 0.42434 0.48128 Eigenvalues --- 0.50264 0.61524 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.65062 -0.58813 0.19834 0.16391 0.13939 R2 D33 D35 D34 D3 1 -0.12423 -0.11056 0.10556 -0.09619 0.09483 RFO step: Lambda0=1.305811510D-07 Lambda=-1.68601754D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.05082683 RMS(Int)= 0.00158160 Iteration 2 RMS(Cart)= 0.00183636 RMS(Int)= 0.00051136 Iteration 3 RMS(Cart)= 0.00000063 RMS(Int)= 0.00051136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61709 -0.00233 0.00000 -0.00975 -0.00976 2.60733 R2 2.63454 0.00049 0.00000 0.00786 0.00782 2.64236 R3 2.08251 0.00014 0.00000 0.00029 0.00029 2.08280 R4 4.01626 -0.00151 0.00000 -0.01774 -0.01777 3.99849 R5 2.07557 0.00010 0.00000 0.00173 0.00173 2.07730 R6 2.08466 -0.00279 0.00000 -0.00683 -0.00691 2.07775 R7 2.08303 0.00021 0.00000 0.00011 0.00011 2.08314 R8 2.61492 -0.00030 0.00000 -0.00573 -0.00576 2.60916 R9 2.08039 -0.00067 0.00000 -0.00121 -0.00121 2.07918 R10 2.07603 0.00024 0.00000 0.00181 0.00181 2.07784 R11 2.62687 -0.00735 0.00000 -0.01532 -0.01535 2.61153 R12 2.08125 -0.00073 0.00000 -0.00172 -0.00172 2.07953 R13 2.07681 -0.00028 0.00000 0.00146 0.00146 2.07827 R14 4.00855 -0.00091 0.00000 0.00557 0.00557 4.01411 R15 4.06715 -0.00097 0.00000 -0.00772 -0.00764 4.05951 R16 2.07605 0.00056 0.00000 0.00133 0.00133 2.07738 R17 2.08838 -0.00420 0.00000 -0.01162 -0.01149 2.07690 A1 2.12078 -0.00060 0.00000 0.00141 0.00125 2.12203 A2 2.08305 0.00027 0.00000 0.00212 0.00221 2.08526 A3 2.06543 0.00026 0.00000 -0.00382 -0.00379 2.06164 A4 1.68774 0.00125 0.00000 0.04141 0.04054 1.72827 A5 2.08353 0.00021 0.00000 0.01203 0.01146 2.09500 A6 2.11395 0.00048 0.00000 0.00869 0.00921 2.12316 A7 1.77121 0.00035 0.00000 0.00713 0.00717 1.77838 A8 1.59148 -0.00144 0.00000 -0.03945 -0.03986 1.55163 A9 2.02050 -0.00077 0.00000 -0.02516 -0.02511 1.99539 A10 2.06143 0.00013 0.00000 0.00141 0.00146 2.06289 A11 2.12979 -0.00053 0.00000 -0.00786 -0.00805 2.12174 A12 2.07964 0.00031 0.00000 0.00547 0.00555 2.08519 A13 1.55018 -0.00026 0.00000 0.00066 0.00176 1.55194 A14 1.60320 0.00077 0.00000 0.00832 0.00918 1.61238 A15 1.90658 0.00033 0.00000 0.00432 0.00200 1.90858 A16 2.00864 0.00053 0.00000 0.00736 0.00722 2.01586 A17 2.09729 -0.00015 0.00000 -0.00355 -0.00360 2.09370 A18 2.10230 -0.00068 0.00000 -0.00860 -0.00828 2.09402 A19 2.06910 0.00055 0.00000 0.01629 0.01644 2.08554 A20 2.11165 -0.00066 0.00000 -0.01406 -0.01426 2.09739 A21 1.92210 0.00103 0.00000 0.01336 0.01118 1.93329 A22 2.01572 0.00000 0.00000 -0.00503 -0.00473 2.01099 A23 1.62797 -0.00132 0.00000 -0.04247 -0.04158 1.58639 A24 1.53992 0.00044 0.00000 0.03288 0.03405 1.57397 A25 1.91356 0.00008 0.00000 -0.00901 -0.00943 1.90413 A26 1.75219 0.00015 0.00000 -0.00270 -0.00333 1.74886 A27 2.05818 0.00102 0.00000 0.03418 0.03414 2.09233 A28 2.12302 0.00049 0.00000 -0.00598 -0.00581 2.11720 A29 1.78139 0.00023 0.00000 -0.01501 -0.01423 1.76716 A30 1.54066 -0.00079 0.00000 0.01095 0.01067 1.55133 A31 2.02715 -0.00140 0.00000 -0.02724 -0.02724 1.99991 A32 1.87257 -0.00020 0.00000 0.00802 0.00794 1.88051 D1 -1.05997 0.00101 0.00000 0.01624 0.01707 -1.04290 D2 -2.93143 -0.00024 0.00000 -0.02172 -0.02159 -2.95302 D3 0.60623 0.00017 0.00000 -0.00326 -0.00318 0.60304 D4 1.90008 0.00063 0.00000 0.01400 0.01458 1.91466 D5 0.02861 -0.00062 0.00000 -0.02395 -0.02407 0.00454 D6 -2.71692 -0.00021 0.00000 -0.00549 -0.00567 -2.72258 D7 2.95393 -0.00059 0.00000 -0.00056 -0.00077 2.95316 D8 -0.01808 -0.00008 0.00000 0.00554 0.00557 -0.01251 D9 -0.00789 -0.00021 0.00000 0.00106 0.00109 -0.00680 D10 -2.97990 0.00029 0.00000 0.00716 0.00743 -2.97247 D11 -3.08320 -0.00040 0.00000 -0.10097 -0.10115 3.09884 D12 -1.07496 0.00012 0.00000 -0.09365 -0.09391 -1.16886 D13 1.07630 -0.00020 0.00000 -0.09824 -0.09836 0.97793 D14 -0.95629 0.00030 0.00000 -0.07347 -0.07327 -1.02956 D15 1.05195 0.00082 0.00000 -0.06615 -0.06603 0.98592 D16 -3.07998 0.00050 0.00000 -0.07074 -0.07049 3.13272 D17 1.07890 -0.00079 0.00000 -0.10782 -0.10749 0.97141 D18 3.08714 -0.00027 0.00000 -0.10050 -0.10025 2.98689 D19 -1.04479 -0.00058 0.00000 -0.10509 -0.10470 -1.14949 D20 -0.51369 -0.00047 0.00000 0.00764 0.00755 -0.50613 D21 1.20647 0.00017 0.00000 0.03300 0.03150 1.23797 D22 3.01047 -0.00027 0.00000 0.01779 0.01761 3.02808 D23 1.01707 -0.00111 0.00000 -0.00123 -0.00193 1.01514 D24 2.93240 -0.00035 0.00000 -0.00772 -0.00799 2.92441 D25 -0.63083 -0.00038 0.00000 -0.01125 -0.01124 -0.64207 D26 -1.95322 -0.00058 0.00000 0.00533 0.00489 -1.94833 D27 -0.03790 0.00018 0.00000 -0.00116 -0.00116 -0.03906 D28 2.68206 0.00016 0.00000 -0.00469 -0.00441 2.67765 D29 1.63090 -0.00012 0.00000 0.07371 0.07352 1.70441 D30 -1.96553 -0.00037 0.00000 0.06571 0.06617 -1.89936 D31 -0.21195 0.00056 0.00000 0.10950 0.10972 -0.10223 D32 -0.11844 0.00005 0.00000 0.07169 0.07168 -0.04676 D33 2.56831 -0.00020 0.00000 0.06369 0.06434 2.63265 D34 -1.96129 0.00074 0.00000 0.10748 0.10789 -1.85340 D35 -2.83398 0.00074 0.00000 0.08287 0.08228 -2.75169 D36 -0.14722 0.00049 0.00000 0.07487 0.07494 -0.07228 D37 1.60636 0.00143 0.00000 0.11867 0.11849 1.72485 D38 -0.71526 -0.00004 0.00000 -0.08781 -0.08813 -0.80339 D39 -2.84006 -0.00127 0.00000 -0.11852 -0.11881 -2.95887 D40 1.41183 0.00032 0.00000 -0.09195 -0.09222 1.31960 D41 -2.84564 -0.00033 0.00000 -0.08990 -0.09010 -2.93574 D42 1.31274 -0.00156 0.00000 -0.12061 -0.12078 1.19196 D43 -0.71855 0.00003 0.00000 -0.09404 -0.09420 -0.81275 D44 1.42277 -0.00036 0.00000 -0.08676 -0.08644 1.33633 D45 -0.70203 -0.00160 0.00000 -0.11747 -0.11712 -0.81914 D46 -2.73332 0.00000 0.00000 -0.09090 -0.09053 -2.82385 D47 -0.04723 -0.00014 0.00000 -0.01692 -0.01704 -0.06427 D48 0.57886 0.00039 0.00000 0.01669 0.01688 0.59573 D49 -1.18659 0.00066 0.00000 0.01361 0.01475 -1.17184 D50 -2.97733 0.00091 0.00000 0.02709 0.02753 -2.94980 Item Value Threshold Converged? Maximum Force 0.007352 0.000450 NO RMS Force 0.001122 0.000300 NO Maximum Displacement 0.203522 0.001800 NO RMS Displacement 0.050766 0.001200 NO Predicted change in Energy=-1.055326D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.582626 -3.215528 0.469992 2 6 0 -1.266985 -3.610547 0.340625 3 6 0 -2.947842 -1.866010 0.445588 4 1 0 -3.383234 -3.971395 0.420273 5 1 0 -4.019275 -1.617671 0.371150 6 6 0 -0.858569 -2.785424 -1.564487 7 1 0 0.178877 -3.140159 -1.472680 8 1 0 -1.552829 -3.476776 -2.063523 9 6 0 -1.128942 -1.430323 -1.544197 10 1 0 -0.305980 -0.715917 -1.391472 11 1 0 -2.000800 -1.032504 -2.083742 12 1 0 -1.023737 -4.671204 0.185016 13 1 0 -0.441809 -3.012401 0.753180 14 6 0 -2.007182 -0.865073 0.305483 15 1 0 -2.329546 0.162456 0.084726 16 1 0 -1.016498 -0.942616 0.774990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.379742 0.000000 3 C 1.398277 2.424811 0.000000 4 H 1.102170 2.148270 2.150082 0.000000 5 H 2.151018 3.398174 1.102352 2.438643 0.000000 6 C 2.701196 2.115912 3.041510 3.423409 3.885923 7 H 3.377211 2.366402 3.883244 4.118599 4.831372 8 H 2.747258 2.424774 3.291848 3.124783 3.932844 9 C 3.058939 2.885306 2.730836 3.924031 3.472416 10 H 3.859562 3.507503 3.417153 4.832188 4.208153 11 H 3.409644 3.614187 2.826505 4.101011 3.231587 12 H 2.151822 1.099262 3.411626 2.472307 4.281584 13 H 2.168999 1.099498 2.772910 3.111668 3.858689 14 C 2.425456 2.843722 1.380705 3.399402 2.149240 15 H 3.409290 3.928113 2.151090 4.279203 2.471047 16 H 2.777033 2.714641 2.165930 3.860151 3.104103 6 7 8 9 10 6 C 0.000000 7 H 1.100255 0.000000 8 H 1.099546 1.860433 0.000000 9 C 1.381960 2.153844 2.153451 0.000000 10 H 2.148988 2.473587 3.103003 1.100439 0.000000 11 H 2.155700 3.092991 2.485066 1.099775 1.857923 12 H 2.577636 2.557017 2.600485 3.674854 4.317961 13 H 2.365753 2.314309 3.063302 2.872815 3.145127 14 C 2.916135 3.621703 3.555224 2.124177 2.407486 15 H 3.684246 4.430007 4.296775 2.575225 2.654339 16 H 2.982287 3.363055 3.842756 2.372579 2.291241 11 12 13 14 15 11 H 0.000000 12 H 4.397960 0.000000 13 H 3.794545 1.847452 0.000000 14 C 2.395093 3.932977 2.694781 0.000000 15 H 2.497650 5.007940 3.753678 1.099304 0.000000 16 H 3.024777 3.774982 2.148198 1.099047 1.849795 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 -1.236518 0.738274 0.267711 2 6 0 -0.335612 1.420216 -0.524129 3 6 0 -1.278445 -0.659153 0.292571 4 1 0 -1.819707 1.289064 1.023555 5 1 0 -1.887316 -1.148188 1.070582 6 6 0 1.463393 0.657311 0.287438 7 1 0 2.023168 1.242579 -0.457327 8 1 0 1.293911 1.157048 1.252082 9 6 0 1.450492 -0.722578 0.212929 10 1 0 1.965742 -1.225013 -0.619563 11 1 0 1.338975 -1.324440 1.126620 12 1 0 -0.200441 2.503588 -0.396027 13 1 0 -0.028523 1.038714 -1.508532 14 6 0 -0.429933 -1.421675 -0.485205 15 1 0 -0.339478 -2.501503 -0.300116 16 1 0 -0.146597 -1.106216 -1.499163 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3662245 3.8561697 2.4426362 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1198624019 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111920488446 A.U. after 13 cycles Convg = 0.8058D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002348244 0.001455583 0.000239817 2 6 0.001403221 -0.000903456 -0.000114833 3 6 -0.000515612 -0.001432425 -0.000316216 4 1 -0.000080563 -0.000059434 0.000056356 5 1 0.000068659 -0.000170700 -0.000378937 6 6 0.000218764 -0.000579770 0.000805023 7 1 0.000142110 -0.000231916 -0.000289727 8 1 0.000307001 -0.000168231 0.000032563 9 6 0.000121912 0.001158103 -0.001239327 10 1 -0.000303645 0.000426745 -0.000000466 11 1 -0.000461022 -0.000232214 0.000880015 12 1 -0.000348236 -0.000080636 -0.000229288 13 1 0.000158669 0.001198531 0.000594765 14 6 0.000350049 0.000504988 -0.000079192 15 1 -0.000033667 0.000023906 0.000302948 16 1 0.001320604 -0.000909075 -0.000263502 ------------------------------------------------------------------- Cartesian Forces: Max 0.002348244 RMS 0.000703132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001838729 RMS 0.000354079 Search for a saddle point. Step number 28 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 22 23 24 25 26 27 28 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10664 0.00074 0.00716 0.00797 0.01049 Eigenvalues --- 0.01205 0.01620 0.01656 0.02333 0.02773 Eigenvalues --- 0.02798 0.03035 0.03239 0.03546 0.04108 Eigenvalues --- 0.04377 0.04737 0.04826 0.05339 0.05581 Eigenvalues --- 0.06570 0.06934 0.08272 0.08621 0.08866 Eigenvalues --- 0.09630 0.10660 0.18215 0.32385 0.32713 Eigenvalues --- 0.37062 0.38605 0.38747 0.39407 0.39706 Eigenvalues --- 0.40660 0.40705 0.41621 0.42436 0.48142 Eigenvalues --- 0.50370 0.61601 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.64945 -0.59019 0.19760 0.16016 0.14124 R2 D35 D33 D3 D6 1 -0.12275 0.11007 -0.10631 0.09690 0.09515 RFO step: Lambda0=6.313289809D-06 Lambda=-7.01620689D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.06211629 RMS(Int)= 0.00229487 Iteration 2 RMS(Cart)= 0.00266298 RMS(Int)= 0.00077947 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00077946 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00077946 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60733 0.00184 0.00000 0.00837 0.00885 2.61618 R2 2.64236 -0.00121 0.00000 -0.00632 -0.00579 2.63657 R3 2.08280 0.00010 0.00000 -0.00019 -0.00019 2.08261 R4 3.99849 0.00010 0.00000 0.04939 0.04917 4.04767 R5 2.07730 0.00003 0.00000 -0.00201 -0.00201 2.07529 R6 2.07775 0.00084 0.00000 0.00493 0.00489 2.08264 R7 2.08314 -0.00008 0.00000 -0.00082 -0.00082 2.08232 R8 2.60916 0.00103 0.00000 0.00612 0.00618 2.61534 R9 2.07918 0.00018 0.00000 -0.00041 -0.00041 2.07877 R10 2.07784 -0.00010 0.00000 -0.00040 -0.00040 2.07744 R11 2.61153 0.00108 0.00000 -0.00115 -0.00145 2.61008 R12 2.07953 0.00005 0.00000 -0.00001 -0.00001 2.07952 R13 2.07827 -0.00015 0.00000 0.00004 0.00004 2.07831 R14 4.01411 -0.00038 0.00000 -0.03418 -0.03416 3.97995 R15 4.05951 -0.00064 0.00000 -0.08832 -0.08853 3.97097 R16 2.07738 -0.00003 0.00000 0.00007 0.00007 2.07745 R17 2.07690 0.00091 0.00000 0.00792 0.00780 2.08470 A1 2.12203 -0.00030 0.00000 -0.00735 -0.00776 2.11427 A2 2.08526 0.00016 0.00000 0.00287 0.00298 2.08824 A3 2.06164 0.00015 0.00000 0.00629 0.00649 2.06813 A4 1.72827 -0.00010 0.00000 -0.00065 -0.00137 1.72690 A5 2.09500 -0.00014 0.00000 -0.00358 -0.00354 2.09145 A6 2.12316 0.00001 0.00000 -0.01032 -0.01022 2.11295 A7 1.77838 -0.00003 0.00000 -0.01007 -0.00908 1.76930 A8 1.55163 0.00004 0.00000 -0.00405 -0.00493 1.54669 A9 1.99539 0.00017 0.00000 0.01980 0.01980 2.01520 A10 2.06289 -0.00019 0.00000 -0.00010 0.00018 2.06307 A11 2.12174 0.00020 0.00000 -0.00247 -0.00335 2.11839 A12 2.08519 0.00000 0.00000 0.00111 0.00160 2.08679 A13 1.55194 0.00029 0.00000 0.02698 0.02805 1.57999 A14 1.61238 -0.00021 0.00000 -0.04840 -0.04656 1.56582 A15 1.90858 -0.00005 0.00000 0.01723 0.01342 1.92201 A16 2.01586 -0.00020 0.00000 -0.00502 -0.00483 2.01103 A17 2.09370 0.00007 0.00000 0.00243 0.00239 2.09609 A18 2.09402 0.00011 0.00000 0.00367 0.00382 2.09784 A19 2.08554 0.00017 0.00000 0.01271 0.01280 2.09834 A20 2.09739 0.00017 0.00000 -0.00642 -0.00608 2.09131 A21 1.93329 -0.00017 0.00000 -0.01389 -0.01732 1.91597 A22 2.01099 -0.00010 0.00000 -0.00374 -0.00383 2.00717 A23 1.58639 -0.00006 0.00000 -0.01453 -0.01277 1.57362 A24 1.57397 -0.00035 0.00000 0.02252 0.02372 1.59770 A25 1.90413 0.00013 0.00000 0.01051 0.00939 1.91352 A26 1.74886 -0.00001 0.00000 -0.01190 -0.01347 1.73539 A27 2.09233 -0.00023 0.00000 -0.00637 -0.00583 2.08649 A28 2.11720 0.00020 0.00000 0.00749 0.00697 2.12417 A29 1.76716 -0.00008 0.00000 0.01433 0.01520 1.78236 A30 1.55133 0.00005 0.00000 0.00281 0.00350 1.55483 A31 1.99991 0.00006 0.00000 -0.00257 -0.00254 1.99737 A32 1.88051 -0.00004 0.00000 0.02381 0.02256 1.90307 D1 -1.04290 -0.00010 0.00000 0.00418 0.00514 -1.03776 D2 -2.95302 0.00005 0.00000 0.01817 0.01835 -2.93468 D3 0.60304 -0.00011 0.00000 -0.00318 -0.00364 0.59940 D4 1.91466 -0.00006 0.00000 0.01646 0.01706 1.93172 D5 0.00454 0.00010 0.00000 0.03045 0.03027 0.03480 D6 -2.72258 -0.00007 0.00000 0.00911 0.00828 -2.71430 D7 2.95316 0.00002 0.00000 0.01831 0.01763 2.97079 D8 -0.01251 -0.00003 0.00000 0.02775 0.02733 0.01483 D9 -0.00680 -0.00003 0.00000 0.00651 0.00617 -0.00063 D10 -2.97247 -0.00008 0.00000 0.01594 0.01588 -2.95659 D11 3.09884 0.00016 0.00000 -0.08529 -0.08514 3.01369 D12 -1.16886 -0.00003 0.00000 -0.08927 -0.08962 -1.25849 D13 0.97793 -0.00002 0.00000 -0.10205 -0.10246 0.87548 D14 -1.02956 -0.00004 0.00000 -0.09268 -0.09236 -1.12193 D15 0.98592 -0.00023 0.00000 -0.09666 -0.09684 0.88908 D16 3.13272 -0.00022 0.00000 -0.10943 -0.10968 3.02304 D17 0.97141 0.00015 0.00000 -0.07406 -0.07383 0.89758 D18 2.98689 -0.00004 0.00000 -0.07803 -0.07831 2.90859 D19 -1.14949 -0.00003 0.00000 -0.09081 -0.09114 -1.24063 D20 -0.50613 0.00001 0.00000 -0.04865 -0.04878 -0.55492 D21 1.23797 -0.00008 0.00000 -0.05284 -0.05428 1.18369 D22 3.02808 -0.00008 0.00000 -0.06418 -0.06508 2.96300 D23 1.01514 0.00037 0.00000 0.03568 0.03485 1.04999 D24 2.92441 0.00018 0.00000 0.04264 0.04207 2.96647 D25 -0.64207 0.00026 0.00000 0.03803 0.03758 -0.60448 D26 -1.94833 0.00033 0.00000 0.04536 0.04484 -1.90350 D27 -0.03906 0.00014 0.00000 0.05232 0.05205 0.01299 D28 2.67765 0.00023 0.00000 0.04771 0.04757 2.72521 D29 1.70441 0.00008 0.00000 0.11646 0.11578 1.82019 D30 -1.89936 0.00066 0.00000 0.12174 0.12194 -1.77742 D31 -0.10223 0.00018 0.00000 0.13747 0.13701 0.03479 D32 -0.04676 -0.00027 0.00000 0.07059 0.07057 0.02380 D33 2.63265 0.00030 0.00000 0.07587 0.07672 2.70938 D34 -1.85340 -0.00017 0.00000 0.09161 0.09180 -1.76160 D35 -2.75169 -0.00016 0.00000 0.06903 0.06811 -2.68359 D36 -0.07228 0.00041 0.00000 0.07431 0.07427 0.00199 D37 1.72485 -0.00006 0.00000 0.09005 0.08934 1.81419 D38 -0.80339 -0.00034 0.00000 -0.13075 -0.13034 -0.93373 D39 -2.95887 -0.00006 0.00000 -0.12462 -0.12440 -3.08327 D40 1.31960 -0.00012 0.00000 -0.12360 -0.12373 1.19587 D41 -2.93574 -0.00046 0.00000 -0.13451 -0.13445 -3.07020 D42 1.19196 -0.00018 0.00000 -0.12838 -0.12852 1.06345 D43 -0.81275 -0.00024 0.00000 -0.12736 -0.12785 -0.94059 D44 1.33633 -0.00035 0.00000 -0.13103 -0.13077 1.20557 D45 -0.81914 -0.00008 0.00000 -0.12490 -0.12483 -0.94397 D46 -2.82385 -0.00014 0.00000 -0.12389 -0.12416 -2.94801 D47 -0.06427 0.00022 0.00000 0.09219 0.09262 0.02835 D48 0.59573 -0.00026 0.00000 -0.07274 -0.07320 0.52254 D49 -1.17184 -0.00030 0.00000 -0.06126 -0.06021 -1.23205 D50 -2.94980 -0.00025 0.00000 -0.07816 -0.07837 -3.02818 Item Value Threshold Converged? Maximum Force 0.001839 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.201024 0.001800 NO RMS Displacement 0.062056 0.001200 NO Predicted change in Energy=-4.779198D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.607883 -3.210556 0.456008 2 6 0 -1.292834 -3.630643 0.352069 3 6 0 -2.935141 -1.854322 0.443810 4 1 0 -3.423152 -3.948796 0.386061 5 1 0 -3.998282 -1.575807 0.363914 6 6 0 -0.815160 -2.762883 -1.547062 7 1 0 0.240425 -3.046235 -1.422433 8 1 0 -1.446451 -3.513992 -2.042880 9 6 0 -1.177059 -1.430066 -1.565018 10 1 0 -0.409509 -0.646398 -1.477362 11 1 0 -2.100781 -1.120950 -2.075638 12 1 0 -1.070762 -4.690285 0.168003 13 1 0 -0.471898 -3.044721 0.796316 14 6 0 -1.961939 -0.879431 0.310192 15 1 0 -2.260384 0.164520 0.138007 16 1 0 -0.956163 -1.000530 0.746938 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384424 0.000000 3 C 1.395212 2.420930 0.000000 4 H 1.102068 2.154212 2.151351 0.000000 5 H 2.148044 3.397342 1.101917 2.441791 0.000000 6 C 2.725170 2.141933 3.046863 3.456150 3.897851 7 H 3.415904 2.416873 3.871401 4.184144 4.829061 8 H 2.772262 2.402704 3.339810 3.161669 4.007624 9 C 3.049909 2.920815 2.703005 3.898158 3.420718 10 H 3.891745 3.610097 3.395409 4.843575 4.139250 11 H 3.321571 3.584005 2.753472 3.975593 3.123911 12 H 2.152971 1.098197 3.405093 2.476104 4.278869 13 H 2.169272 1.102087 2.758419 3.113769 3.844484 14 C 2.423355 2.831717 1.383976 3.400279 2.152793 15 H 3.407788 3.922402 2.150473 4.281697 2.469830 16 H 2.774353 2.680814 2.176511 3.861158 3.119637 6 7 8 9 10 6 C 0.000000 7 H 1.100037 0.000000 8 H 1.099332 1.857230 0.000000 9 C 1.381193 2.154436 2.154918 0.000000 10 H 2.156135 2.486895 3.101315 1.100433 0.000000 11 H 2.151315 3.100749 2.481103 1.099794 1.855676 12 H 2.592616 2.636589 2.532353 3.693736 4.415598 13 H 2.385095 2.330291 3.038256 2.946227 3.305368 14 C 2.883034 3.542236 3.569816 2.106098 2.379011 15 H 3.673937 4.358666 4.353183 2.572273 2.587034 16 H 2.896240 3.212928 3.786946 2.361872 2.317705 11 12 13 14 15 11 H 0.000000 12 H 4.339933 0.000000 13 H 3.821291 1.860456 0.000000 14 C 2.402040 3.916250 2.673016 0.000000 15 H 2.564786 4.998522 3.732462 1.099341 0.000000 16 H 3.048211 3.736655 2.101349 1.103175 1.851791 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 -1.320123 0.574755 0.294170 2 6 0 -0.531586 1.381797 -0.508028 3 6 0 -1.179749 -0.813314 0.280817 4 1 0 -1.954721 1.031590 1.070791 5 1 0 -1.710078 -1.397823 1.049792 6 6 0 1.393725 0.817359 0.241947 7 1 0 1.884837 1.401464 -0.550335 8 1 0 1.187387 1.368247 1.170643 9 6 0 1.511170 -0.558687 0.261929 10 1 0 2.114199 -1.074331 -0.500579 11 1 0 1.395825 -1.103768 1.210154 12 1 0 -0.517762 2.467703 -0.344770 13 1 0 -0.210019 1.048906 -1.508215 14 6 0 -0.237302 -1.434561 -0.519953 15 1 0 -0.036714 -2.507425 -0.388504 16 1 0 0.030236 -1.038654 -1.514276 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3733327 3.8475236 2.4505828 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1385053855 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111770638056 A.U. after 14 cycles Convg = 0.7056D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004818438 -0.003336599 0.000089592 2 6 -0.003335775 0.002435284 -0.000398957 3 6 0.000926876 0.003285619 -0.000475226 4 1 0.000215398 0.000100058 -0.000218237 5 1 -0.000010146 0.000393451 0.000288677 6 6 0.000525400 -0.001403663 0.000343548 7 1 -0.000296095 -0.000078927 0.000619238 8 1 -0.000149323 0.000044117 0.000010581 9 6 -0.000190191 0.000903864 -0.000933649 10 1 0.000330348 -0.000220535 0.000175103 11 1 -0.000302836 0.000137232 0.000009951 12 1 0.000649319 0.000082171 0.000500338 13 1 -0.000673527 -0.001074720 -0.001110222 14 6 -0.000981389 -0.000709428 0.001921738 15 1 0.000275677 -0.000030603 -0.000530206 16 1 -0.001802176 -0.000527323 -0.000292269 ------------------------------------------------------------------- Cartesian Forces: Max 0.004818438 RMS 0.001301735 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003947434 RMS 0.000631100 Search for a saddle point. Step number 29 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 18 19 20 23 24 25 26 28 29 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10646 0.00129 0.00644 0.00705 0.01132 Eigenvalues --- 0.01291 0.01605 0.01643 0.02317 0.02781 Eigenvalues --- 0.02810 0.03038 0.03240 0.03542 0.04124 Eigenvalues --- 0.04399 0.04795 0.04830 0.05355 0.05640 Eigenvalues --- 0.06590 0.06962 0.08215 0.08633 0.08866 Eigenvalues --- 0.09764 0.10591 0.18236 0.32524 0.32698 Eigenvalues --- 0.37197 0.38605 0.38747 0.39437 0.39712 Eigenvalues --- 0.40661 0.40719 0.41706 0.42440 0.48209 Eigenvalues --- 0.50602 0.61668 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 0.64566 0.59329 -0.19499 -0.15886 -0.14729 R2 D35 D33 D3 D6 1 0.12512 -0.10829 0.10677 -0.09933 -0.09726 RFO step: Lambda0=1.025286153D-05 Lambda=-2.53314675D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01138027 RMS(Int)= 0.00008135 Iteration 2 RMS(Cart)= 0.00008142 RMS(Int)= 0.00003297 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003297 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61618 -0.00395 0.00000 -0.00729 -0.00729 2.60889 R2 2.63657 0.00259 0.00000 0.00578 0.00577 2.64234 R3 2.08261 -0.00021 0.00000 -0.00043 -0.00043 2.08218 R4 4.04767 -0.00100 0.00000 -0.04506 -0.04507 4.00260 R5 2.07529 -0.00003 0.00000 0.00133 0.00133 2.07662 R6 2.08264 -0.00161 0.00000 -0.00172 -0.00170 2.08094 R7 2.08232 0.00009 0.00000 0.00017 0.00017 2.08249 R8 2.61534 -0.00240 0.00000 -0.00558 -0.00560 2.60974 R9 2.07877 -0.00019 0.00000 0.00027 0.00027 2.07904 R10 2.07744 0.00005 0.00000 0.00038 0.00038 2.07781 R11 2.61008 0.00093 0.00000 0.00474 0.00470 2.61478 R12 2.07952 0.00009 0.00000 -0.00065 -0.00065 2.07887 R13 2.07831 0.00029 0.00000 -0.00050 -0.00050 2.07781 R14 3.97995 0.00060 0.00000 0.02728 0.02726 4.00721 R15 3.97097 0.00003 0.00000 0.00255 0.00260 3.97358 R16 2.07745 -0.00002 0.00000 -0.00088 -0.00088 2.07658 R17 2.08470 -0.00158 0.00000 -0.00671 -0.00670 2.07800 A1 2.11427 0.00048 0.00000 0.00178 0.00180 2.11607 A2 2.08824 -0.00034 0.00000 0.00026 0.00023 2.08848 A3 2.06813 -0.00014 0.00000 -0.00311 -0.00313 2.06500 A4 1.72690 0.00027 0.00000 0.00901 0.00901 1.73591 A5 2.09145 0.00026 0.00000 0.00539 0.00531 2.09676 A6 2.11295 0.00002 0.00000 0.00200 0.00192 2.11487 A7 1.76930 -0.00015 0.00000 0.00156 0.00154 1.77084 A8 1.54669 0.00000 0.00000 0.00639 0.00634 1.55303 A9 2.01520 -0.00034 0.00000 -0.01420 -0.01421 2.00098 A10 2.06307 0.00054 0.00000 0.00314 0.00313 2.06620 A11 2.11839 -0.00036 0.00000 -0.00110 -0.00110 2.11730 A12 2.08679 -0.00016 0.00000 -0.00094 -0.00095 2.08584 A13 1.57999 -0.00039 0.00000 -0.00840 -0.00838 1.57161 A14 1.56582 0.00000 0.00000 0.01665 0.01670 1.58252 A15 1.92201 0.00011 0.00000 -0.00065 -0.00075 1.92126 A16 2.01103 0.00005 0.00000 0.00099 0.00101 2.01204 A17 2.09609 0.00007 0.00000 -0.00120 -0.00123 2.09486 A18 2.09784 -0.00001 0.00000 -0.00273 -0.00275 2.09509 A19 2.09834 -0.00021 0.00000 -0.00382 -0.00385 2.09449 A20 2.09131 0.00017 0.00000 0.00284 0.00286 2.09417 A21 1.91597 -0.00043 0.00000 0.00182 0.00172 1.91769 A22 2.00717 0.00011 0.00000 0.00518 0.00515 2.01232 A23 1.57362 0.00017 0.00000 -0.00046 -0.00039 1.57323 A24 1.59770 0.00015 0.00000 -0.01048 -0.01044 1.58725 A25 1.91352 -0.00008 0.00000 -0.00682 -0.00680 1.90672 A26 1.73539 0.00003 0.00000 -0.00380 -0.00382 1.73157 A27 2.08649 0.00037 0.00000 0.00711 0.00708 2.09357 A28 2.12417 -0.00041 0.00000 -0.00664 -0.00669 2.11748 A29 1.78236 -0.00023 0.00000 -0.00523 -0.00520 1.77716 A30 1.55483 -0.00010 0.00000 -0.00615 -0.00619 1.54863 A31 1.99737 0.00014 0.00000 0.00542 0.00540 2.00278 A32 1.90307 0.00037 0.00000 0.00728 0.00727 1.91035 D1 -1.03776 -0.00013 0.00000 -0.00473 -0.00472 -1.04248 D2 -2.93468 -0.00022 0.00000 -0.01448 -0.01454 -2.94922 D3 0.59940 0.00004 0.00000 0.00876 0.00876 0.60816 D4 1.93172 -0.00015 0.00000 -0.01234 -0.01233 1.91939 D5 0.03480 -0.00024 0.00000 -0.02210 -0.02215 0.01265 D6 -2.71430 0.00002 0.00000 0.00115 0.00115 -2.71315 D7 2.97079 0.00002 0.00000 -0.00254 -0.00254 2.96825 D8 0.01483 -0.00008 0.00000 -0.00922 -0.00923 0.00559 D9 -0.00063 0.00005 0.00000 0.00467 0.00466 0.00403 D10 -2.95659 -0.00004 0.00000 -0.00201 -0.00204 -2.95862 D11 3.01369 -0.00007 0.00000 0.00852 0.00855 3.02225 D12 -1.25849 -0.00002 0.00000 0.00964 0.00963 -1.24885 D13 0.87548 -0.00001 0.00000 0.01369 0.01373 0.88921 D14 -1.12193 0.00025 0.00000 0.01786 0.01788 -1.10405 D15 0.88908 0.00030 0.00000 0.01899 0.01896 0.90804 D16 3.02304 0.00031 0.00000 0.02303 0.02306 3.04610 D17 0.89758 -0.00011 0.00000 0.00480 0.00481 0.90239 D18 2.90859 -0.00006 0.00000 0.00592 0.00589 2.91448 D19 -1.24063 -0.00004 0.00000 0.00997 0.00999 -1.23065 D20 -0.55492 0.00011 0.00000 0.00202 0.00202 -0.55290 D21 1.18369 0.00043 0.00000 0.01659 0.01660 1.20029 D22 2.96300 0.00024 0.00000 0.02031 0.02019 2.98318 D23 1.04999 -0.00001 0.00000 -0.00982 -0.00981 1.04018 D24 2.96647 -0.00013 0.00000 -0.01597 -0.01598 2.95049 D25 -0.60448 0.00018 0.00000 0.00139 0.00140 -0.60309 D26 -1.90350 -0.00018 0.00000 -0.01701 -0.01700 -1.92050 D27 0.01299 -0.00030 0.00000 -0.02316 -0.02318 -0.01019 D28 2.72521 0.00001 0.00000 -0.00580 -0.00580 2.71942 D29 1.82019 -0.00022 0.00000 -0.01931 -0.01934 1.80085 D30 -1.77742 -0.00002 0.00000 -0.00755 -0.00755 -1.78496 D31 0.03479 -0.00004 0.00000 -0.01807 -0.01809 0.01669 D32 0.02380 0.00017 0.00000 -0.00765 -0.00765 0.01615 D33 2.70938 0.00036 0.00000 0.00411 0.00414 2.71352 D34 -1.76160 0.00034 0.00000 -0.00641 -0.00640 -1.76801 D35 -2.68359 -0.00014 0.00000 -0.00014 -0.00017 -2.68375 D36 0.00199 0.00005 0.00000 0.01163 0.01162 0.01361 D37 1.81419 0.00003 0.00000 0.00110 0.00108 1.81527 D38 -0.93373 0.00016 0.00000 0.01797 0.01793 -0.91580 D39 -3.08327 -0.00017 0.00000 0.01347 0.01344 -3.06983 D40 1.19587 -0.00027 0.00000 0.00974 0.00970 1.20558 D41 -3.07020 0.00042 0.00000 0.02190 0.02189 -3.04831 D42 1.06345 0.00009 0.00000 0.01740 0.01740 1.08085 D43 -0.94059 -0.00001 0.00000 0.01368 0.01366 -0.92693 D44 1.20557 0.00030 0.00000 0.01690 0.01688 1.22245 D45 -0.94397 -0.00002 0.00000 0.01240 0.01240 -0.93158 D46 -2.94801 -0.00013 0.00000 0.00867 0.00865 -2.93936 D47 0.02835 -0.00021 0.00000 -0.01146 -0.01149 0.01686 D48 0.52254 0.00001 0.00000 0.00812 0.00814 0.53067 D49 -1.23205 0.00007 0.00000 0.01710 0.01709 -1.21496 D50 -3.02818 0.00036 0.00000 0.02524 0.02525 -3.00293 Item Value Threshold Converged? Maximum Force 0.003947 0.000450 NO RMS Force 0.000631 0.000300 NO Maximum Displacement 0.038950 0.001800 NO RMS Displacement 0.011389 0.001200 NO Predicted change in Energy=-1.231476D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.601278 -3.208572 0.454164 2 6 0 -1.288728 -3.620745 0.338908 3 6 0 -2.938640 -1.851637 0.446415 4 1 0 -3.413698 -3.949513 0.383225 5 1 0 -4.003371 -1.576931 0.373611 6 6 0 -0.822010 -2.773667 -1.545478 7 1 0 0.230643 -3.066846 -1.417556 8 1 0 -1.457846 -3.514927 -2.050667 9 6 0 -1.170514 -1.434720 -1.563885 10 1 0 -0.393146 -0.662525 -1.465867 11 1 0 -2.090531 -1.113271 -2.073010 12 1 0 -1.056535 -4.680725 0.165372 13 1 0 -0.467001 -3.037297 0.782715 14 6 0 -1.973150 -0.872761 0.316699 15 1 0 -2.269562 0.169265 0.132702 16 1 0 -0.971610 -0.996224 0.753574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.380565 0.000000 3 C 1.398265 2.421468 0.000000 4 H 1.101840 2.150709 2.151919 0.000000 5 H 2.152813 3.398186 1.102006 2.444780 0.000000 6 C 2.711735 2.118083 3.049245 3.437929 3.903350 7 H 3.397529 2.387563 3.872399 4.159704 4.832702 8 H 2.770464 2.397888 3.345849 3.152468 4.014057 9 C 3.044036 2.900569 2.709501 3.891952 3.434995 10 H 3.878753 3.579155 3.398581 4.831890 4.153739 11 H 3.322312 3.570387 2.758981 3.978458 3.140046 12 H 2.153338 1.098902 3.409551 2.477568 4.284943 13 H 2.166200 1.101187 2.761863 3.110427 3.847850 14 C 2.422696 2.832021 1.381013 3.397942 2.149627 15 H 3.409275 3.920298 2.151773 4.282072 2.472515 16 H 2.764046 2.675934 2.166861 3.850048 3.110172 6 7 8 9 10 6 C 0.000000 7 H 1.100180 0.000000 8 H 1.099532 1.858118 0.000000 9 C 1.383681 2.156036 2.155639 0.000000 10 H 2.155733 2.484393 3.100287 1.100089 0.000000 11 H 2.155076 3.103857 2.483696 1.099531 1.858201 12 H 2.572718 2.601364 2.535934 3.679655 4.387135 13 H 2.369814 2.308414 3.039402 2.927408 3.271257 14 C 2.899357 3.560668 3.584830 2.120523 2.391266 15 H 3.684094 4.373413 4.358814 2.580520 2.601584 16 H 2.909867 3.232135 3.800535 2.366951 2.317735 11 12 13 14 15 11 H 0.000000 12 H 4.336614 0.000000 13 H 3.806953 1.851896 0.000000 14 C 2.404648 3.919652 2.677849 0.000000 15 H 2.557756 4.999490 3.735477 1.098878 0.000000 16 H 3.042246 3.732123 2.102727 1.099629 1.851628 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 -1.246605 0.711032 0.288451 2 6 0 -0.370186 1.420421 -0.508178 3 6 0 -1.262231 -0.687135 0.283007 4 1 0 -1.827314 1.237176 1.063047 5 1 0 -1.857451 -1.207388 1.050775 6 6 0 1.464570 0.677055 0.245051 7 1 0 2.008058 1.213300 -0.547072 8 1 0 1.322985 1.238178 1.179965 9 6 0 1.447087 -0.706453 0.258128 10 1 0 1.989380 -1.270814 -0.514924 11 1 0 1.278735 -1.245027 1.201825 12 1 0 -0.243949 2.502225 -0.362067 13 1 0 -0.085216 1.055617 -1.507339 14 6 0 -0.397746 -1.411460 -0.513997 15 1 0 -0.300758 -2.496930 -0.372995 16 1 0 -0.093801 -1.047092 -1.505984 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3717534 3.8616798 2.4526707 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1948924478 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111670199022 A.U. after 13 cycles Convg = 0.4803D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001269401 0.000865220 0.000072746 2 6 0.001291583 -0.000143971 0.000525013 3 6 -0.000532507 -0.000793512 -0.000069630 4 1 -0.000061587 -0.000028747 0.000007266 5 1 -0.000031257 -0.000197861 0.000013319 6 6 -0.000229533 0.001190552 -0.000114538 7 1 0.000098494 0.000158764 -0.000330838 8 1 -0.000106917 0.000027332 -0.000009108 9 6 0.000426068 -0.001239837 -0.000278479 10 1 -0.000024225 0.000017206 0.000214480 11 1 0.000039092 0.000013092 -0.000108687 12 1 -0.000158621 -0.000071830 0.000070523 13 1 -0.000093575 0.000035213 -0.000218956 14 6 -0.000089616 0.000233794 -0.000003857 15 1 0.000055433 0.000059290 -0.000104640 16 1 0.000686571 -0.000124704 0.000335386 ------------------------------------------------------------------- Cartesian Forces: Max 0.001291583 RMS 0.000446334 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001145884 RMS 0.000227627 Search for a saddle point. Step number 30 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 18 19 20 23 24 25 26 28 29 30 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10583 -0.00085 0.00699 0.00774 0.01097 Eigenvalues --- 0.01196 0.01636 0.01726 0.02336 0.02795 Eigenvalues --- 0.02813 0.03089 0.03286 0.03526 0.04152 Eigenvalues --- 0.04402 0.04797 0.04824 0.05390 0.05647 Eigenvalues --- 0.06618 0.06981 0.08206 0.08630 0.08877 Eigenvalues --- 0.09721 0.10741 0.18238 0.32521 0.32831 Eigenvalues --- 0.37396 0.38606 0.38747 0.39489 0.39724 Eigenvalues --- 0.40661 0.40815 0.41973 0.42450 0.48478 Eigenvalues --- 0.50947 0.61656 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 0.65140 0.58749 -0.19486 -0.15990 -0.14754 R2 D35 D33 D3 D6 1 0.12580 -0.10847 0.10570 -0.09896 -0.09828 RFO step: Lambda0=5.805250444D-07 Lambda=-8.91458542D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07561612 RMS(Int)= 0.00330078 Iteration 2 RMS(Cart)= 0.00391682 RMS(Int)= 0.00116210 Iteration 3 RMS(Cart)= 0.00000352 RMS(Int)= 0.00116210 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116210 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.60889 0.00113 0.00000 0.01929 0.01979 2.62868 R2 2.64234 -0.00072 0.00000 -0.01235 -0.01149 2.63085 R3 2.08218 0.00006 0.00000 0.00018 0.00018 2.08235 R4 4.00260 0.00056 0.00000 -0.04682 -0.04705 3.95554 R5 2.07662 0.00002 0.00000 0.00113 0.00113 2.07775 R6 2.08094 -0.00017 0.00000 0.00223 0.00198 2.08292 R7 2.08249 -0.00002 0.00000 0.00061 0.00061 2.08309 R8 2.60974 0.00074 0.00000 0.00866 0.00906 2.61879 R9 2.07904 0.00001 0.00000 0.00290 0.00290 2.08194 R10 2.07781 0.00005 0.00000 0.00313 0.00313 2.08095 R11 2.61478 -0.00115 0.00000 -0.01382 -0.01404 2.60074 R12 2.07887 0.00001 0.00000 -0.00092 -0.00092 2.07795 R13 2.07781 0.00002 0.00000 -0.00040 -0.00040 2.07741 R14 4.00721 0.00020 0.00000 0.06851 0.06857 4.07578 R15 3.97358 -0.00024 0.00000 0.03021 0.02958 4.00316 R16 2.07658 0.00006 0.00000 -0.00098 -0.00098 2.07560 R17 2.07800 0.00065 0.00000 0.01110 0.01094 2.08894 A1 2.11607 -0.00007 0.00000 -0.00269 -0.00323 2.11284 A2 2.08848 0.00005 0.00000 -0.00185 -0.00160 2.08688 A3 2.06500 0.00001 0.00000 0.00245 0.00256 2.06756 A4 1.73591 -0.00009 0.00000 -0.00794 -0.00980 1.72612 A5 2.09676 -0.00014 0.00000 -0.01627 -0.01606 2.08071 A6 2.11487 0.00015 0.00000 -0.00218 -0.00209 2.11278 A7 1.77084 0.00014 0.00000 0.01787 0.01952 1.79035 A8 1.55303 -0.00002 0.00000 0.03550 0.03504 1.58807 A9 2.00098 -0.00001 0.00000 0.00160 0.00054 2.00153 A10 2.06620 -0.00014 0.00000 -0.00733 -0.00719 2.05901 A11 2.11730 -0.00014 0.00000 0.00424 0.00362 2.12091 A12 2.08584 0.00028 0.00000 0.00623 0.00645 2.09229 A13 1.57161 0.00012 0.00000 -0.00086 0.00143 1.57304 A14 1.58252 0.00006 0.00000 0.06241 0.06474 1.64727 A15 1.92126 0.00000 0.00000 -0.01455 -0.02016 1.90110 A16 2.01204 0.00007 0.00000 -0.00201 -0.00301 2.00904 A17 2.09486 -0.00009 0.00000 -0.00595 -0.00545 2.08941 A18 2.09509 -0.00005 0.00000 -0.01105 -0.01111 2.08398 A19 2.09449 -0.00003 0.00000 -0.00135 -0.00077 2.09372 A20 2.09417 0.00001 0.00000 0.00885 0.00890 2.10307 A21 1.91769 0.00018 0.00000 0.01971 0.01414 1.93183 A22 2.01232 0.00001 0.00000 0.00166 0.00128 2.01360 A23 1.57323 -0.00009 0.00000 0.00551 0.00763 1.58086 A24 1.58725 -0.00010 0.00000 -0.04848 -0.04597 1.54128 A25 1.90672 0.00005 0.00000 0.00955 0.00940 1.91612 A26 1.73157 0.00004 0.00000 0.00743 0.00523 1.73679 A27 2.09357 -0.00005 0.00000 -0.00058 -0.00021 2.09336 A28 2.11748 0.00013 0.00000 0.00737 0.00734 2.12482 A29 1.77716 -0.00003 0.00000 -0.01159 -0.01001 1.76715 A30 1.54863 -0.00007 0.00000 -0.02050 -0.02014 1.52849 A31 2.00278 -0.00005 0.00000 0.00272 0.00219 2.00497 A32 1.91035 -0.00012 0.00000 -0.02417 -0.02426 1.88608 D1 -1.04248 0.00007 0.00000 -0.02608 -0.02446 -1.06694 D2 -2.94922 0.00001 0.00000 -0.03631 -0.03559 -2.98481 D3 0.60816 0.00003 0.00000 0.01072 0.01064 0.61880 D4 1.91939 0.00004 0.00000 -0.03948 -0.03840 1.88099 D5 0.01265 -0.00002 0.00000 -0.04971 -0.04953 -0.03688 D6 -2.71315 0.00000 0.00000 -0.00268 -0.00331 -2.71646 D7 2.96825 0.00000 0.00000 -0.01114 -0.01168 2.95657 D8 0.00559 -0.00003 0.00000 -0.03183 -0.03175 -0.02615 D9 0.00403 0.00002 0.00000 0.00251 0.00252 0.00655 D10 -2.95862 -0.00001 0.00000 -0.01819 -0.01755 -2.97617 D11 3.02225 0.00004 0.00000 0.13723 0.13699 -3.12395 D12 -1.24885 0.00011 0.00000 0.13561 0.13551 -1.11334 D13 0.88921 0.00009 0.00000 0.14746 0.14679 1.03599 D14 -1.10405 -0.00009 0.00000 0.12293 0.12269 -0.98136 D15 0.90804 -0.00002 0.00000 0.12131 0.12121 1.02925 D16 3.04610 -0.00005 0.00000 0.13315 0.13248 -3.10460 D17 0.90239 -0.00010 0.00000 0.13354 0.13345 1.03584 D18 2.91448 -0.00003 0.00000 0.13192 0.13197 3.04644 D19 -1.23065 -0.00005 0.00000 0.14377 0.14324 -1.08741 D20 -0.55290 0.00002 0.00000 0.02183 0.02178 -0.53112 D21 1.20029 -0.00008 0.00000 0.03404 0.03157 1.23186 D22 2.98318 0.00006 0.00000 0.07041 0.06974 3.05292 D23 1.04018 -0.00001 0.00000 -0.02913 -0.03031 1.00987 D24 2.95049 -0.00004 0.00000 -0.03845 -0.03905 2.91144 D25 -0.60309 0.00002 0.00000 -0.01090 -0.01109 -0.61418 D26 -1.92050 0.00001 0.00000 -0.04869 -0.04938 -1.96988 D27 -0.01019 -0.00002 0.00000 -0.05801 -0.05812 -0.06831 D28 2.71942 0.00004 0.00000 -0.03047 -0.03016 2.68926 D29 1.80085 -0.00009 0.00000 -0.15375 -0.15410 1.64676 D30 -1.78496 -0.00009 0.00000 -0.12991 -0.12888 -1.91385 D31 0.01669 -0.00008 0.00000 -0.17320 -0.17288 -0.15619 D32 0.01615 -0.00020 0.00000 -0.13994 -0.13993 -0.12378 D33 2.71352 -0.00020 0.00000 -0.11609 -0.11472 2.59880 D34 -1.76801 -0.00020 0.00000 -0.15939 -0.15872 -1.92673 D35 -2.68375 -0.00003 0.00000 -0.09046 -0.09190 -2.77566 D36 0.01361 -0.00003 0.00000 -0.06662 -0.06669 -0.05308 D37 1.81527 -0.00003 0.00000 -0.10991 -0.11069 1.70458 D38 -0.91580 -0.00010 0.00000 0.14929 0.14990 -0.76590 D39 -3.06983 -0.00004 0.00000 0.15111 0.15160 -2.91823 D40 1.20558 0.00003 0.00000 0.15371 0.15419 1.35977 D41 -3.04831 -0.00007 0.00000 0.14385 0.14395 -2.90435 D42 1.08085 -0.00002 0.00000 0.14567 0.14566 1.22651 D43 -0.92693 0.00005 0.00000 0.14827 0.14825 -0.77869 D44 1.22245 -0.00008 0.00000 0.14259 0.14288 1.36533 D45 -0.93158 -0.00003 0.00000 0.14441 0.14458 -0.78699 D46 -2.93936 0.00004 0.00000 0.14700 0.14717 -2.79219 D47 0.01686 -0.00005 0.00000 -0.04697 -0.04659 -0.02972 D48 0.53067 0.00009 0.00000 0.03717 0.03718 0.56785 D49 -1.21496 0.00007 0.00000 0.04041 0.04292 -1.17204 D50 -3.00293 0.00014 0.00000 0.06257 0.06321 -2.93972 Item Value Threshold Converged? Maximum Force 0.001146 0.000450 NO RMS Force 0.000228 0.000300 YES Maximum Displacement 0.261607 0.001800 NO RMS Displacement 0.075604 0.001200 NO Predicted change in Energy=-3.903958D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.582417 -3.212799 0.464947 2 6 0 -1.248705 -3.586184 0.335404 3 6 0 -2.958599 -1.872612 0.441209 4 1 0 -3.370449 -3.980613 0.403935 5 1 0 -4.033310 -1.638464 0.368443 6 6 0 -0.875879 -2.800277 -1.568477 7 1 0 0.157363 -3.180220 -1.525702 8 1 0 -1.596282 -3.461422 -2.074958 9 6 0 -1.105361 -1.443513 -1.544097 10 1 0 -0.272064 -0.748739 -1.365127 11 1 0 -1.972040 -1.014794 -2.067133 12 1 0 -0.998942 -4.649417 0.208699 13 1 0 -0.441820 -2.972246 0.767770 14 6 0 -2.021394 -0.859116 0.319019 15 1 0 -2.347169 0.163632 0.086105 16 1 0 -1.019907 -0.934311 0.780887 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.391037 0.000000 3 C 1.392184 2.423069 0.000000 4 H 1.101933 2.159183 2.148180 0.000000 5 H 2.143113 3.398342 1.102326 2.434401 0.000000 6 C 2.686496 2.093183 3.039264 3.392121 3.882118 7 H 3.386759 2.367605 3.909962 4.099950 4.850417 8 H 2.735944 2.438487 3.272815 3.092271 3.902882 9 C 3.057502 2.853789 2.749555 3.919481 3.502670 10 H 3.841678 3.449164 3.426866 4.813999 4.236018 11 H 3.408110 3.592694 2.828591 4.105827 3.251127 12 H 2.153353 1.099500 3.406606 2.471733 4.277703 13 H 2.175253 1.102236 2.765866 3.118662 3.851914 14 C 2.424018 2.834470 1.385807 3.401604 2.158155 15 H 3.405752 3.915341 2.155513 4.280525 2.484016 16 H 2.780784 2.698746 2.180440 3.866147 3.121944 6 7 8 9 10 6 C 0.000000 7 H 1.101715 0.000000 8 H 1.101189 1.859040 0.000000 9 C 1.376250 2.147315 2.143542 0.000000 10 H 2.148197 2.474327 3.100978 1.099603 0.000000 11 H 2.153643 3.084895 2.475328 1.099317 1.858364 12 H 2.567649 2.550241 2.642581 3.655330 4.268556 13 H 2.382442 2.379556 3.106956 2.849919 3.085782 14 C 2.939890 3.679335 3.561438 2.156811 2.430778 15 H 3.699607 4.477941 4.286612 2.604335 2.691571 16 H 3.003678 3.427890 3.856727 2.381625 2.280149 11 12 13 14 15 11 H 0.000000 12 H 4.397365 0.000000 13 H 3.769598 1.853605 0.000000 14 C 2.391734 3.927336 2.676145 0.000000 15 H 2.483111 4.999819 3.732125 1.098359 0.000000 16 H 3.004039 3.758969 2.118380 1.105419 1.857371 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 -1.135064 0.879773 0.265785 2 6 0 -0.145660 1.426047 -0.545170 3 6 0 -1.353168 -0.494638 0.305804 4 1 0 -1.631194 1.512399 1.019374 5 1 0 -2.020446 -0.889664 1.089268 6 6 0 1.522570 0.488850 0.303409 7 1 0 2.182123 1.017640 -0.403095 8 1 0 1.402535 0.975209 1.284054 9 6 0 1.367987 -0.874935 0.202136 10 1 0 1.806498 -1.415611 -0.649042 11 1 0 1.176124 -1.482700 1.097854 12 1 0 0.102091 2.492578 -0.445014 13 1 0 0.086775 0.990137 -1.530503 14 6 0 -0.617908 -1.368039 -0.479705 15 1 0 -0.651735 -2.447282 -0.278501 16 1 0 -0.285316 -1.095054 -1.497945 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3807182 3.8338739 2.4495623 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0906717373 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112405093755 A.U. after 14 cycles Convg = 0.7410D-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 0.008559813 -0.004843592 -0.001242108 2 6 -0.007522342 0.001013837 0.001212503 3 6 0.002584661 0.007251444 0.000522643 4 1 0.000515951 -0.000161212 0.000494602 5 1 0.000375805 0.001037734 -0.000779742 6 6 0.002313603 -0.007851713 -0.000094270 7 1 -0.000448692 -0.000616981 0.001152453 8 1 0.000509646 -0.000690324 0.001161655 9 6 -0.003031083 0.009370261 0.001959844 10 1 -0.000014325 0.000499977 -0.000443358 11 1 -0.000291440 -0.000070108 0.000308945 12 1 0.000452092 0.000488068 -0.001120836 13 1 -0.000883593 -0.000134082 -0.001274978 14 6 0.000561872 -0.004735174 -0.001105472 15 1 0.000037685 0.000022778 0.000848211 16 1 -0.003719651 -0.000580915 -0.001600093 ------------------------------------------------------------------- Cartesian Forces: Max 0.009370261 RMS 0.003018223 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008239994 RMS 0.001529437 Search for a saddle point. Step number 31 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 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 --- -0.10636 0.00164 0.00680 0.00775 0.01145 Eigenvalues --- 0.01271 0.01648 0.01724 0.02328 0.02800 Eigenvalues --- 0.02812 0.03092 0.03267 0.03529 0.04155 Eigenvalues --- 0.04438 0.04806 0.04831 0.05415 0.05646 Eigenvalues --- 0.06696 0.07126 0.08132 0.08626 0.08898 Eigenvalues --- 0.09534 0.10816 0.18228 0.32582 0.32776 Eigenvalues --- 0.37535 0.38607 0.38752 0.39570 0.39729 Eigenvalues --- 0.40666 0.40918 0.42380 0.42564 0.48682 Eigenvalues --- 0.52012 0.61639 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.62695 -0.60030 0.19160 0.16411 0.14667 R2 D35 D33 D3 D20 1 -0.12714 0.11374 -0.11105 0.10365 -0.09972 RFO step: Lambda0=1.389893079D-05 Lambda=-1.18181430D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04100218 RMS(Int)= 0.00097258 Iteration 2 RMS(Cart)= 0.00113628 RMS(Int)= 0.00035979 Iteration 3 RMS(Cart)= 0.00000037 RMS(Int)= 0.00035979 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62868 -0.00741 0.00000 -0.01725 -0.01706 2.61162 R2 2.63085 0.00477 0.00000 0.00994 0.01024 2.64109 R3 2.08235 -0.00028 0.00000 -0.00026 -0.00026 2.08210 R4 3.95554 -0.00245 0.00000 0.03652 0.03642 3.99196 R5 2.07775 -0.00024 0.00000 -0.00097 -0.00097 2.07679 R6 2.08292 -0.00121 0.00000 -0.00315 -0.00325 2.07967 R7 2.08309 -0.00009 0.00000 -0.00070 -0.00070 2.08239 R8 2.61879 -0.00584 0.00000 -0.00855 -0.00842 2.61038 R9 2.08194 -0.00016 0.00000 -0.00246 -0.00246 2.07948 R10 2.08095 -0.00045 0.00000 -0.00269 -0.00269 2.07825 R11 2.60074 0.00824 0.00000 0.01325 0.01316 2.61390 R12 2.07795 0.00023 0.00000 0.00091 0.00091 2.07886 R13 2.07741 0.00006 0.00000 0.00027 0.00027 2.07768 R14 4.07578 -0.00258 0.00000 -0.05629 -0.05625 4.01954 R15 4.00316 0.00025 0.00000 -0.03015 -0.03037 3.97279 R16 2.07560 -0.00017 0.00000 0.00117 0.00117 2.07677 R17 2.08894 -0.00384 0.00000 -0.00933 -0.00938 2.07956 A1 2.11284 0.00040 0.00000 0.00163 0.00154 2.11438 A2 2.08688 -0.00065 0.00000 0.00113 0.00115 2.08803 A3 2.06756 0.00031 0.00000 -0.00079 -0.00082 2.06674 A4 1.72612 0.00057 0.00000 0.00368 0.00316 1.72928 A5 2.08071 0.00069 0.00000 0.01395 0.01392 2.09463 A6 2.11278 -0.00056 0.00000 0.00257 0.00247 2.11525 A7 1.79035 -0.00099 0.00000 -0.01476 -0.01426 1.77609 A8 1.58807 -0.00044 0.00000 -0.02965 -0.02981 1.55826 A9 2.00153 0.00019 0.00000 0.00064 -0.00001 2.00151 A10 2.05901 0.00101 0.00000 0.00635 0.00635 2.06536 A11 2.12091 0.00040 0.00000 -0.00342 -0.00357 2.11735 A12 2.09229 -0.00142 0.00000 -0.00499 -0.00497 2.08733 A13 1.57304 -0.00027 0.00000 -0.00561 -0.00493 1.56811 A14 1.64727 -0.00083 0.00000 -0.04646 -0.04571 1.60156 A15 1.90110 -0.00026 0.00000 0.01489 0.01319 1.91430 A16 2.00904 -0.00046 0.00000 0.00260 0.00199 2.01103 A17 2.08941 0.00049 0.00000 0.00528 0.00540 2.09481 A18 2.08398 0.00056 0.00000 0.00878 0.00872 2.09270 A19 2.09372 0.00022 0.00000 -0.00158 -0.00136 2.09236 A20 2.10307 0.00012 0.00000 -0.00519 -0.00528 2.09779 A21 1.93183 -0.00148 0.00000 -0.00766 -0.00928 1.92255 A22 2.01360 -0.00019 0.00000 -0.00025 -0.00042 2.01318 A23 1.58086 0.00049 0.00000 -0.00198 -0.00137 1.57949 A24 1.54128 0.00064 0.00000 0.02821 0.02894 1.57022 A25 1.91612 0.00008 0.00000 -0.00054 -0.00046 1.91566 A26 1.73679 0.00065 0.00000 0.00341 0.00277 1.73956 A27 2.09336 0.00011 0.00000 -0.00049 -0.00042 2.09294 A28 2.12482 -0.00053 0.00000 -0.00575 -0.00584 2.11898 A29 1.76715 -0.00038 0.00000 0.00429 0.00472 1.77187 A30 1.52849 0.00019 0.00000 0.01542 0.01562 1.54411 A31 2.00497 0.00023 0.00000 -0.00229 -0.00254 2.00243 A32 1.88608 0.00045 0.00000 0.01390 0.01406 1.90014 D1 -1.06694 -0.00033 0.00000 0.01670 0.01718 -1.04976 D2 -2.98481 0.00023 0.00000 0.02693 0.02718 -2.95763 D3 0.61880 -0.00062 0.00000 -0.01568 -0.01574 0.60306 D4 1.88099 0.00004 0.00000 0.02845 0.02878 1.90977 D5 -0.03688 0.00061 0.00000 0.03867 0.03878 0.00190 D6 -2.71646 -0.00025 0.00000 -0.00393 -0.00414 -2.72059 D7 2.95657 -0.00006 0.00000 0.00105 0.00092 2.95750 D8 -0.02615 0.00006 0.00000 0.01631 0.01639 -0.00977 D9 0.00655 -0.00033 0.00000 -0.01077 -0.01075 -0.00419 D10 -2.97617 -0.00021 0.00000 0.00449 0.00471 -2.97146 D11 -3.12395 -0.00025 0.00000 -0.07162 -0.07174 3.08749 D12 -1.11334 -0.00077 0.00000 -0.07127 -0.07118 -1.18453 D13 1.03599 -0.00061 0.00000 -0.07824 -0.07842 0.95757 D14 -0.98136 0.00037 0.00000 -0.06012 -0.06034 -1.04170 D15 1.02925 -0.00014 0.00000 -0.05978 -0.05978 0.96947 D16 -3.10460 0.00001 0.00000 -0.06674 -0.06702 3.11156 D17 1.03584 0.00033 0.00000 -0.06890 -0.06899 0.96684 D18 3.04644 -0.00018 0.00000 -0.06855 -0.06843 2.97801 D19 -1.08741 -0.00003 0.00000 -0.07552 -0.07568 -1.16308 D20 -0.53112 0.00053 0.00000 0.00241 0.00237 -0.52875 D21 1.23186 0.00086 0.00000 -0.01121 -0.01197 1.21989 D22 3.05292 -0.00043 0.00000 -0.04169 -0.04185 3.01107 D23 1.00987 0.00057 0.00000 0.02318 0.02290 1.03277 D24 2.91144 0.00059 0.00000 0.03047 0.03033 2.94177 D25 -0.61418 0.00004 0.00000 0.00379 0.00376 -0.61042 D26 -1.96988 0.00047 0.00000 0.03771 0.03754 -1.93234 D27 -0.06831 0.00049 0.00000 0.04500 0.04497 -0.02334 D28 2.68926 -0.00006 0.00000 0.01832 0.01840 2.70766 D29 1.64676 0.00025 0.00000 0.08412 0.08404 1.73080 D30 -1.91385 0.00064 0.00000 0.06479 0.06512 -1.84873 D31 -0.15619 0.00052 0.00000 0.09268 0.09276 -0.06343 D32 -0.12378 0.00053 0.00000 0.07892 0.07894 -0.04484 D33 2.59880 0.00092 0.00000 0.05959 0.06001 2.65881 D34 -1.92673 0.00080 0.00000 0.08748 0.08765 -1.83907 D35 -2.77566 -0.00068 0.00000 0.04036 0.03993 -2.73573 D36 -0.05308 -0.00029 0.00000 0.02103 0.02100 -0.03208 D37 1.70458 -0.00041 0.00000 0.04892 0.04864 1.75322 D38 -0.76590 0.00007 0.00000 -0.08270 -0.08247 -0.84837 D39 -2.91823 -0.00015 0.00000 -0.08478 -0.08458 -3.00280 D40 1.35977 -0.00040 0.00000 -0.08572 -0.08546 1.27430 D41 -2.90435 -0.00003 0.00000 -0.07812 -0.07807 -2.98243 D42 1.22651 -0.00024 0.00000 -0.08020 -0.08018 1.14633 D43 -0.77869 -0.00050 0.00000 -0.08114 -0.08107 -0.85975 D44 1.36533 0.00018 0.00000 -0.07784 -0.07776 1.28757 D45 -0.78699 -0.00004 0.00000 -0.07992 -0.07987 -0.86686 D46 -2.79219 -0.00030 0.00000 -0.08086 -0.08075 -2.87294 D47 -0.02972 -0.00034 0.00000 0.00845 0.00861 -0.02112 D48 0.56785 -0.00023 0.00000 -0.01083 -0.01082 0.55703 D49 -1.17204 -0.00108 0.00000 -0.02406 -0.02330 -1.19534 D50 -2.93972 -0.00076 0.00000 -0.03584 -0.03562 -2.97534 Item Value Threshold Converged? Maximum Force 0.008240 0.000450 NO RMS Force 0.001529 0.000300 NO Maximum Displacement 0.131035 0.001800 NO RMS Displacement 0.040979 0.001200 NO Predicted change in Energy=-6.837385D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.591576 -3.213660 0.460763 2 6 0 -1.272309 -3.607816 0.341905 3 6 0 -2.946796 -1.862097 0.440808 4 1 0 -3.392961 -3.967346 0.399939 5 1 0 -4.014909 -1.603145 0.360912 6 6 0 -0.847836 -2.783606 -1.556245 7 1 0 0.195973 -3.119989 -1.465603 8 1 0 -1.526942 -3.491653 -2.053204 9 6 0 -1.142149 -1.432067 -1.553639 10 1 0 -0.336020 -0.695834 -1.418359 11 1 0 -2.037121 -1.060032 -2.072702 12 1 0 -1.027164 -4.667686 0.185843 13 1 0 -0.456726 -3.005812 0.770334 14 6 0 -1.993140 -0.870934 0.313249 15 1 0 -2.302091 0.164222 0.111359 16 1 0 -0.995207 -0.973642 0.765562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382010 0.000000 3 C 1.397605 2.420996 0.000000 4 H 1.101798 2.151696 2.152395 0.000000 5 H 2.151652 3.397194 1.101956 2.444952 0.000000 6 C 2.700721 2.112456 3.040235 3.421338 3.885786 7 H 3.389703 2.379267 3.885060 4.132639 4.834098 8 H 2.744222 2.411406 3.300232 3.118689 3.947708 9 C 3.054951 2.888583 2.723875 3.912833 3.456519 10 H 3.867568 3.529137 3.410692 4.832586 4.186078 11 H 3.371049 3.592557 2.790797 4.050275 3.182624 12 H 2.153406 1.098988 3.409006 2.476551 4.283536 13 H 2.167168 1.100516 2.759912 3.111786 3.846527 14 C 2.422447 2.830361 1.381352 3.399232 2.150803 15 H 3.408221 3.916870 2.151778 4.282888 2.473785 16 H 2.767485 2.682376 2.168759 3.852942 3.111047 6 7 8 9 10 6 C 0.000000 7 H 1.100412 0.000000 8 H 1.099765 1.857914 0.000000 9 C 1.383216 2.155784 2.153956 0.000000 10 H 2.154011 2.482293 3.104501 1.100083 0.000000 11 H 2.156811 3.098177 2.484641 1.099459 1.858642 12 H 2.572311 2.572684 2.578015 3.675357 4.338980 13 H 2.369665 2.332052 3.058394 2.889174 3.184485 14 C 2.909475 3.607601 3.561686 2.127046 2.403159 15 H 3.685845 4.417372 4.318751 2.581825 2.635369 16 H 2.947622 3.317200 3.816879 2.368636 2.298090 11 12 13 14 15 11 H 0.000000 12 H 4.374494 0.000000 13 H 3.790324 1.851717 0.000000 14 C 2.393837 3.919779 2.669681 0.000000 15 H 2.517763 4.997831 3.726759 1.098980 0.000000 16 H 3.024697 3.739392 2.102308 1.100458 1.852204 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 -1.236414 0.733762 0.277835 2 6 0 -0.340878 1.415931 -0.523798 3 6 0 -1.273766 -0.663256 0.293467 4 1 0 -1.812508 1.282224 1.040242 5 1 0 -1.875149 -1.161735 1.070747 6 6 0 1.463298 0.660042 0.273731 7 1 0 2.030570 1.228599 -0.478500 8 1 0 1.298823 1.180358 1.228563 9 6 0 1.448733 -0.722415 0.230311 10 1 0 1.969957 -1.250809 -0.581668 11 1 0 1.303283 -1.303115 1.152505 12 1 0 -0.205003 2.499195 -0.397887 13 1 0 -0.050375 1.028188 -1.511926 14 6 0 -0.426290 -1.413031 -0.498843 15 1 0 -0.339446 -2.496448 -0.336295 16 1 0 -0.128250 -1.072654 -1.501999 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3750278 3.8570910 2.4524725 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1848504887 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111721585168 A.U. after 15 cycles Convg = 0.2166D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000109954 0.000264829 -0.000075343 2 6 -0.000173385 -0.000291034 0.000186596 3 6 -0.000106997 -0.000174878 0.000067192 4 1 -0.000027646 0.000022919 0.000059589 5 1 -0.000011727 -0.000022582 -0.000110534 6 6 0.000181621 0.000561296 -0.000177178 7 1 -0.000011851 0.000065217 0.000244488 8 1 0.000108450 -0.000028041 -0.000050129 9 6 -0.000177838 -0.000406677 0.000206621 10 1 -0.000062597 0.000085532 -0.000273542 11 1 -0.000082130 -0.000176237 0.000083755 12 1 -0.000091942 0.000005001 -0.000145152 13 1 0.000219097 0.000184601 0.000018311 14 6 0.000212509 0.000147195 -0.000193039 15 1 0.000088053 0.000030860 0.000145999 16 1 0.000046338 -0.000268001 0.000012368 ------------------------------------------------------------------- Cartesian Forces: Max 0.000561296 RMS 0.000173876 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000427858 RMS 0.000079232 Search for a saddle point. Step number 32 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 19 20 22 23 24 25 26 28 29 30 31 32 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10591 0.00149 0.00699 0.00755 0.01154 Eigenvalues --- 0.01285 0.01645 0.01723 0.02327 0.02799 Eigenvalues --- 0.02809 0.03088 0.03269 0.03519 0.04148 Eigenvalues --- 0.04423 0.04801 0.04860 0.05383 0.05673 Eigenvalues --- 0.06699 0.07136 0.08119 0.08638 0.08885 Eigenvalues --- 0.09629 0.10819 0.18239 0.32584 0.32802 Eigenvalues --- 0.37565 0.38607 0.38752 0.39575 0.39724 Eigenvalues --- 0.40664 0.40924 0.42384 0.42595 0.48710 Eigenvalues --- 0.52163 0.61663 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.63217 -0.59570 0.19127 0.16285 0.14932 R2 D35 D33 D3 D28 1 -0.12805 0.11363 -0.11131 0.10370 -0.09972 RFO step: Lambda0=1.792260670D-08 Lambda=-1.50702619D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02992711 RMS(Int)= 0.00051447 Iteration 2 RMS(Cart)= 0.00061394 RMS(Int)= 0.00018096 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00018096 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61162 0.00011 0.00000 0.00128 0.00135 2.61297 R2 2.64109 -0.00019 0.00000 -0.00207 -0.00197 2.63912 R3 2.08210 0.00000 0.00000 0.00000 0.00000 2.08210 R4 3.99196 0.00006 0.00000 0.01570 0.01570 4.00767 R5 2.07679 0.00000 0.00000 -0.00028 -0.00028 2.07651 R6 2.07967 0.00021 0.00000 0.00183 0.00179 2.08146 R7 2.08239 0.00001 0.00000 -0.00017 -0.00017 2.08222 R8 2.61038 0.00012 0.00000 0.00318 0.00320 2.61358 R9 2.07948 -0.00001 0.00000 -0.00057 -0.00057 2.07891 R10 2.07825 -0.00003 0.00000 -0.00012 -0.00012 2.07814 R11 2.61390 -0.00043 0.00000 -0.00233 -0.00234 2.61156 R12 2.07886 -0.00002 0.00000 0.00044 0.00044 2.07930 R13 2.07768 -0.00003 0.00000 0.00073 0.00073 2.07841 R14 4.01954 -0.00007 0.00000 -0.02281 -0.02283 3.99671 R15 3.97279 -0.00013 0.00000 -0.02439 -0.02447 3.94831 R16 2.07677 -0.00002 0.00000 -0.00016 -0.00016 2.07661 R17 2.07956 0.00004 0.00000 0.00100 0.00099 2.08055 A1 2.11438 -0.00001 0.00000 -0.00055 -0.00061 2.11377 A2 2.08803 0.00005 0.00000 0.00163 0.00165 2.08968 A3 2.06674 -0.00004 0.00000 -0.00024 -0.00023 2.06652 A4 1.72928 -0.00004 0.00000 0.00289 0.00263 1.73190 A5 2.09463 0.00001 0.00000 -0.00003 -0.00001 2.09462 A6 2.11525 0.00002 0.00000 0.00160 0.00165 2.11690 A7 1.77609 0.00000 0.00000 -0.00217 -0.00190 1.77419 A8 1.55826 -0.00006 0.00000 -0.00872 -0.00880 1.54945 A9 2.00151 0.00001 0.00000 0.00151 0.00146 2.00297 A10 2.06536 -0.00002 0.00000 0.00084 0.00086 2.06622 A11 2.11735 0.00001 0.00000 -0.00314 -0.00325 2.11410 A12 2.08733 0.00000 0.00000 0.00166 0.00172 2.08904 A13 1.56811 -0.00004 0.00000 0.00519 0.00554 1.57365 A14 1.60156 -0.00007 0.00000 -0.01778 -0.01742 1.58414 A15 1.91430 0.00006 0.00000 0.00525 0.00438 1.91868 A16 2.01103 0.00001 0.00000 0.00172 0.00169 2.01272 A17 2.09481 0.00003 0.00000 0.00035 0.00041 2.09522 A18 2.09270 -0.00002 0.00000 0.00100 0.00103 2.09374 A19 2.09236 0.00000 0.00000 0.00150 0.00159 2.09395 A20 2.09779 -0.00003 0.00000 -0.00379 -0.00378 2.09402 A21 1.92255 0.00004 0.00000 -0.00300 -0.00388 1.91867 A22 2.01318 0.00001 0.00000 -0.00165 -0.00171 2.01147 A23 1.57949 0.00000 0.00000 -0.00340 -0.00304 1.57645 A24 1.57022 0.00003 0.00000 0.01594 0.01632 1.58654 A25 1.91566 -0.00003 0.00000 -0.00323 -0.00330 1.91235 A26 1.73956 -0.00006 0.00000 -0.00684 -0.00720 1.73236 A27 2.09294 -0.00002 0.00000 -0.00036 -0.00031 2.09263 A28 2.11898 0.00001 0.00000 -0.00275 -0.00271 2.11626 A29 1.77187 0.00006 0.00000 0.00164 0.00192 1.77379 A30 1.54411 0.00003 0.00000 0.01148 0.01149 1.55561 A31 2.00243 0.00000 0.00000 0.00090 0.00083 2.00326 A32 1.90014 0.00002 0.00000 0.01117 0.01115 1.91130 D1 -1.04976 0.00005 0.00000 0.00642 0.00667 -1.04308 D2 -2.95763 0.00007 0.00000 0.00713 0.00723 -2.95040 D3 0.60306 -0.00004 0.00000 -0.00181 -0.00181 0.60125 D4 1.90977 0.00005 0.00000 0.01183 0.01199 1.92177 D5 0.00190 0.00007 0.00000 0.01255 0.01255 0.01444 D6 -2.72059 -0.00004 0.00000 0.00361 0.00351 -2.71709 D7 2.95750 -0.00002 0.00000 0.00590 0.00578 2.96328 D8 -0.00977 0.00002 0.00000 0.00993 0.00990 0.00014 D9 -0.00419 -0.00003 0.00000 0.00036 0.00034 -0.00385 D10 -2.97146 0.00001 0.00000 0.00439 0.00446 -2.96699 D11 3.08749 -0.00006 0.00000 -0.05097 -0.05096 3.03654 D12 -1.18453 -0.00005 0.00000 -0.04928 -0.04931 -1.23384 D13 0.95757 -0.00009 0.00000 -0.05470 -0.05475 0.90282 D14 -1.04170 -0.00007 0.00000 -0.05069 -0.05067 -1.09237 D15 0.96947 -0.00006 0.00000 -0.04900 -0.04903 0.92044 D16 3.11156 -0.00009 0.00000 -0.05442 -0.05446 3.05710 D17 0.96684 -0.00007 0.00000 -0.05128 -0.05126 0.91558 D18 2.97801 -0.00006 0.00000 -0.04959 -0.04962 2.92839 D19 -1.16308 -0.00010 0.00000 -0.05500 -0.05506 -1.21814 D20 -0.52875 0.00003 0.00000 -0.00978 -0.00980 -0.53856 D21 1.21989 -0.00005 0.00000 -0.01158 -0.01197 1.20793 D22 3.01107 -0.00008 0.00000 -0.01792 -0.01806 2.99301 D23 1.03277 0.00000 0.00000 0.01484 0.01459 1.04736 D24 2.94177 0.00003 0.00000 0.01212 0.01199 2.95376 D25 -0.61042 0.00000 0.00000 0.00603 0.00598 -0.60444 D26 -1.93234 0.00004 0.00000 0.01901 0.01885 -1.91348 D27 -0.02334 0.00007 0.00000 0.01628 0.01625 -0.00709 D28 2.70766 0.00004 0.00000 0.01020 0.01025 2.71791 D29 1.73080 0.00014 0.00000 0.06284 0.06275 1.79355 D30 -1.84873 0.00007 0.00000 0.05221 0.05233 -1.79639 D31 -0.06343 0.00012 0.00000 0.06838 0.06838 0.00495 D32 -0.04484 0.00015 0.00000 0.05267 0.05267 0.00783 D33 2.65881 0.00007 0.00000 0.04204 0.04226 2.70107 D34 -1.83907 0.00012 0.00000 0.05821 0.05830 -1.78077 D35 -2.73573 0.00009 0.00000 0.04450 0.04428 -2.69145 D36 -0.03208 0.00002 0.00000 0.03386 0.03387 0.00179 D37 1.75322 0.00006 0.00000 0.05004 0.04991 1.80314 D38 -0.84837 -0.00010 0.00000 -0.06314 -0.06307 -0.91144 D39 -3.00280 -0.00008 0.00000 -0.06087 -0.06082 -3.06362 D40 1.27430 -0.00008 0.00000 -0.06433 -0.06429 1.21001 D41 -2.98243 -0.00011 0.00000 -0.06256 -0.06255 -3.04498 D42 1.14633 -0.00009 0.00000 -0.06029 -0.06030 1.08603 D43 -0.85975 -0.00009 0.00000 -0.06376 -0.06377 -0.92353 D44 1.28757 -0.00011 0.00000 -0.06105 -0.06100 1.22657 D45 -0.86686 -0.00009 0.00000 -0.05878 -0.05875 -0.92561 D46 -2.87294 -0.00010 0.00000 -0.06224 -0.06222 -2.93516 D47 -0.02112 -0.00001 0.00000 0.01758 0.01762 -0.00350 D48 0.55703 -0.00001 0.00000 -0.01343 -0.01344 0.54358 D49 -1.19534 0.00004 0.00000 -0.01223 -0.01181 -1.20715 D50 -2.97534 -0.00004 0.00000 -0.01944 -0.01936 -2.99470 Item Value Threshold Converged? Maximum Force 0.000428 0.000450 YES RMS Force 0.000079 0.000300 YES Maximum Displacement 0.103557 0.001800 NO RMS Displacement 0.029929 0.001200 NO Predicted change in Energy=-8.202444D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.601816 -3.209579 0.454912 2 6 0 -1.285376 -3.617478 0.342957 3 6 0 -2.941166 -1.854945 0.441176 4 1 0 -3.411861 -3.953483 0.388626 5 1 0 -4.005768 -1.582408 0.360845 6 6 0 -0.827040 -2.772612 -1.547485 7 1 0 0.224976 -3.072023 -1.429759 8 1 0 -1.472142 -3.508451 -2.049212 9 6 0 -1.168093 -1.433441 -1.560207 10 1 0 -0.385994 -0.666003 -1.459921 11 1 0 -2.085219 -1.104731 -2.070588 12 1 0 -1.050895 -4.677779 0.174944 13 1 0 -0.464427 -3.026992 0.779522 14 6 0 -1.972035 -0.876331 0.314997 15 1 0 -2.266863 0.165783 0.128856 16 1 0 -0.973257 -1.000622 0.761260 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382725 0.000000 3 C 1.396560 2.420291 0.000000 4 H 1.101799 2.153352 2.151320 0.000000 5 H 2.151189 3.397404 1.101865 2.444482 0.000000 6 C 2.711155 2.120765 3.044079 3.438646 3.893921 7 H 3.400244 2.391905 3.873775 4.160539 4.829535 8 H 2.763354 2.401925 3.330788 3.147002 3.992152 9 C 3.044820 2.899277 2.706841 3.896544 3.430020 10 H 3.878947 3.573578 3.399508 4.835341 4.154245 11 H 3.327973 3.574751 2.757612 3.990376 3.135052 12 H 2.153914 1.098839 3.407696 2.478795 4.283357 13 H 2.169594 1.101462 2.760870 3.114250 3.847493 14 C 2.420795 2.825981 1.383048 3.398144 2.153303 15 H 3.407576 3.914360 2.153037 4.283322 2.476647 16 H 2.761439 2.668395 2.169099 3.847732 3.113668 6 7 8 9 10 6 C 0.000000 7 H 1.100111 0.000000 8 H 1.099703 1.858603 0.000000 9 C 1.381976 2.154671 2.153425 0.000000 10 H 2.154063 2.482564 3.099434 1.100317 0.000000 11 H 2.153713 3.101275 2.480764 1.099845 1.858162 12 H 2.578088 2.604107 2.547871 3.681061 4.382832 13 H 2.368789 2.314784 3.041221 2.916999 3.255076 14 C 2.894087 3.562597 3.573155 2.114968 2.389581 15 H 3.676598 4.372863 4.344601 2.572499 2.598797 16 H 2.914041 3.244538 3.799585 2.369495 2.321743 11 12 13 14 15 11 H 0.000000 12 H 4.344987 0.000000 13 H 3.800682 1.853255 0.000000 14 C 2.399165 3.913965 2.667210 0.000000 15 H 2.546518 4.994075 3.723701 1.098896 0.000000 16 H 3.044119 3.724416 2.089358 1.100980 1.853065 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 -1.266108 0.678223 0.288228 2 6 0 -0.407279 1.408317 -0.512586 3 6 0 -1.242110 -0.718130 0.286844 4 1 0 -1.863545 1.191355 1.058763 5 1 0 -1.818697 -1.252715 1.058771 6 6 0 1.444584 0.712555 0.251721 7 1 0 1.980544 1.269833 -0.530861 8 1 0 1.279923 1.260937 1.190608 9 6 0 1.464089 -0.669281 0.253817 10 1 0 2.022193 -1.212371 -0.523532 11 1 0 1.313259 -1.219601 1.194061 12 1 0 -0.312397 2.493761 -0.370260 13 1 0 -0.105892 1.045446 -1.507930 14 6 0 -0.358575 -1.417243 -0.515296 15 1 0 -0.230521 -2.499641 -0.375332 16 1 0 -0.072472 -1.043643 -1.510648 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3789973 3.8616887 2.4582409 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2292268621 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111661935889 A.U. after 14 cycles Convg = 0.3276D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000827889 -0.000581245 0.000219776 2 6 -0.000185742 0.000431250 -0.000449247 3 6 0.000331007 0.000869139 -0.000009685 4 1 0.000137175 -0.000104374 -0.000061289 5 1 0.000090637 0.000145250 0.000115764 6 6 0.000115187 -0.001768115 0.000447080 7 1 0.000065455 -0.000007837 -0.000131402 8 1 0.000102595 -0.000081690 -0.000030163 9 6 -0.000452511 0.001681796 0.000232695 10 1 -0.000011192 0.000048981 0.000060871 11 1 0.000100144 0.000021412 -0.000149734 12 1 -0.000027920 0.000032467 0.000074658 13 1 -0.000460917 -0.000346165 -0.000042457 14 6 -0.000504739 -0.000439187 -0.000275416 15 1 0.000077337 0.000046556 0.000014108 16 1 -0.000204406 0.000051762 -0.000015559 ------------------------------------------------------------------- Cartesian Forces: Max 0.001768115 RMS 0.000453200 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001597462 RMS 0.000226197 Search for a saddle point. Step number 33 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 19 20 23 24 25 26 28 29 30 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 --- -0.10577 0.00168 0.00658 0.00741 0.01167 Eigenvalues --- 0.01370 0.01641 0.01768 0.02336 0.02777 Eigenvalues --- 0.02803 0.03116 0.03264 0.03486 0.04154 Eigenvalues --- 0.04419 0.04795 0.04888 0.05368 0.05680 Eigenvalues --- 0.06718 0.07143 0.08077 0.08639 0.08887 Eigenvalues --- 0.09641 0.10798 0.18244 0.32608 0.32844 Eigenvalues --- 0.37615 0.38607 0.38753 0.39600 0.39726 Eigenvalues --- 0.40665 0.40948 0.42400 0.42753 0.48777 Eigenvalues --- 0.52918 0.61667 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 0.63971 0.59146 -0.19052 -0.16280 -0.15184 R2 D35 D33 D3 D6 1 0.12885 -0.11525 0.11001 -0.10090 -0.09888 RFO step: Lambda0=1.395049219D-06 Lambda=-1.73247498D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00279676 RMS(Int)= 0.00000538 Iteration 2 RMS(Cart)= 0.00000554 RMS(Int)= 0.00000155 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000155 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61297 -0.00070 0.00000 -0.00178 -0.00178 2.61119 R2 2.63912 0.00071 0.00000 0.00203 0.00203 2.64115 R3 2.08210 -0.00003 0.00000 0.00000 0.00000 2.08210 R4 4.00767 -0.00037 0.00000 -0.00261 -0.00261 4.00505 R5 2.07651 -0.00005 0.00000 0.00006 0.00006 2.07656 R6 2.08146 -0.00047 0.00000 -0.00153 -0.00153 2.07993 R7 2.08222 -0.00006 0.00000 -0.00004 -0.00004 2.08218 R8 2.61358 -0.00067 0.00000 -0.00241 -0.00241 2.61117 R9 2.07891 0.00005 0.00000 0.00027 0.00027 2.07918 R10 2.07814 0.00001 0.00000 -0.00012 -0.00012 2.07801 R11 2.61156 0.00160 0.00000 0.00221 0.00221 2.61377 R12 2.07930 0.00003 0.00000 -0.00020 -0.00020 2.07910 R13 2.07841 -0.00001 0.00000 -0.00042 -0.00042 2.07799 R14 3.99671 -0.00021 0.00000 0.00789 0.00789 4.00460 R15 3.94831 0.00018 0.00000 0.00785 0.00785 3.95617 R16 2.07661 0.00002 0.00000 0.00005 0.00005 2.07666 R17 2.08055 -0.00015 0.00000 -0.00067 -0.00067 2.07988 A1 2.11377 0.00010 0.00000 0.00110 0.00110 2.11487 A2 2.08968 -0.00023 0.00000 -0.00167 -0.00167 2.08801 A3 2.06652 0.00013 0.00000 0.00025 0.00024 2.06676 A4 1.73190 0.00018 0.00000 0.00163 0.00163 1.73354 A5 2.09462 0.00005 0.00000 -0.00031 -0.00031 2.09430 A6 2.11690 -0.00015 0.00000 -0.00109 -0.00109 2.11581 A7 1.77419 -0.00009 0.00000 -0.00104 -0.00104 1.77315 A8 1.54945 0.00004 0.00000 0.00163 0.00163 1.55109 A9 2.00297 0.00005 0.00000 0.00050 0.00050 2.00347 A10 2.06622 0.00016 0.00000 0.00046 0.00046 2.06668 A11 2.11410 0.00001 0.00000 0.00080 0.00079 2.11489 A12 2.08904 -0.00016 0.00000 -0.00109 -0.00109 2.08795 A13 1.57365 0.00008 0.00000 0.00046 0.00046 1.57411 A14 1.58414 0.00010 0.00000 0.00160 0.00160 1.58574 A15 1.91868 -0.00015 0.00000 -0.00015 -0.00015 1.91853 A16 2.01272 -0.00006 0.00000 -0.00058 -0.00058 2.01214 A17 2.09522 -0.00001 0.00000 -0.00137 -0.00137 2.09385 A18 2.09374 0.00005 0.00000 0.00111 0.00111 2.09485 A19 2.09395 0.00004 0.00000 0.00004 0.00004 2.09399 A20 2.09402 -0.00001 0.00000 0.00039 0.00039 2.09440 A21 1.91867 -0.00016 0.00000 0.00019 0.00019 1.91886 A22 2.01147 -0.00003 0.00000 0.00067 0.00067 2.01214 A23 1.57645 0.00004 0.00000 -0.00298 -0.00298 1.57347 A24 1.58654 0.00013 0.00000 0.00025 0.00025 1.58679 A25 1.91235 0.00010 0.00000 -0.00085 -0.00085 1.91151 A26 1.73236 0.00017 0.00000 0.00113 0.00113 1.73349 A27 2.09263 0.00010 0.00000 0.00241 0.00242 2.09504 A28 2.11626 -0.00016 0.00000 -0.00042 -0.00041 2.11585 A29 1.77379 -0.00009 0.00000 0.00026 0.00026 1.77404 A30 1.55561 -0.00003 0.00000 -0.00325 -0.00324 1.55236 A31 2.00326 0.00003 0.00000 -0.00143 -0.00143 2.00183 A32 1.91130 0.00003 0.00000 -0.00068 -0.00069 1.91061 D1 -1.04308 -0.00006 0.00000 -0.00077 -0.00076 -1.04385 D2 -2.95040 -0.00008 0.00000 -0.00048 -0.00048 -2.95088 D3 0.60125 0.00007 0.00000 0.00196 0.00196 0.60321 D4 1.92177 -0.00004 0.00000 -0.00289 -0.00288 1.91888 D5 0.01444 -0.00007 0.00000 -0.00260 -0.00260 0.01185 D6 -2.71709 0.00009 0.00000 -0.00016 -0.00016 -2.71724 D7 2.96328 0.00003 0.00000 0.00130 0.00130 2.96458 D8 0.00014 0.00000 0.00000 0.00040 0.00040 0.00054 D9 -0.00385 0.00005 0.00000 0.00358 0.00358 -0.00027 D10 -2.96699 0.00002 0.00000 0.00268 0.00268 -2.96431 D11 3.03654 -0.00008 0.00000 0.00054 0.00055 3.03708 D12 -1.23384 -0.00014 0.00000 -0.00001 -0.00001 -1.23385 D13 0.90282 -0.00007 0.00000 0.00187 0.00187 0.90469 D14 -1.09237 0.00000 0.00000 0.00044 0.00044 -1.09192 D15 0.92044 -0.00005 0.00000 -0.00011 -0.00011 0.92033 D16 3.05710 0.00001 0.00000 0.00177 0.00177 3.05887 D17 0.91558 0.00005 0.00000 0.00124 0.00124 0.91682 D18 2.92839 0.00000 0.00000 0.00068 0.00068 2.92907 D19 -1.21814 0.00006 0.00000 0.00257 0.00257 -1.21558 D20 -0.53856 -0.00006 0.00000 -0.00218 -0.00218 -0.54074 D21 1.20793 0.00016 0.00000 0.00064 0.00064 1.20856 D22 2.99301 0.00008 0.00000 0.00030 0.00030 2.99331 D23 1.04736 0.00001 0.00000 -0.00401 -0.00401 1.04335 D24 2.95376 0.00005 0.00000 -0.00204 -0.00204 2.95172 D25 -0.60444 -0.00003 0.00000 -0.00077 -0.00077 -0.60520 D26 -1.91348 -0.00005 0.00000 -0.00508 -0.00508 -1.91856 D27 -0.00709 0.00000 0.00000 -0.00311 -0.00311 -0.01019 D28 2.71791 -0.00009 0.00000 -0.00184 -0.00183 2.71607 D29 1.79355 -0.00007 0.00000 -0.00789 -0.00789 1.78566 D30 -1.79639 -0.00008 0.00000 -0.00493 -0.00493 -1.80133 D31 0.00495 -0.00003 0.00000 -0.00429 -0.00429 0.00066 D32 0.00783 -0.00007 0.00000 -0.00768 -0.00768 0.00015 D33 2.70107 -0.00008 0.00000 -0.00473 -0.00472 2.69634 D34 -1.78077 -0.00003 0.00000 -0.00408 -0.00408 -1.78485 D35 -2.69145 -0.00002 0.00000 -0.00541 -0.00541 -2.69686 D36 0.00179 -0.00003 0.00000 -0.00245 -0.00245 -0.00066 D37 1.80314 0.00002 0.00000 -0.00181 -0.00181 1.80133 D38 -0.91144 0.00011 0.00000 0.00573 0.00574 -0.90571 D39 -3.06362 -0.00003 0.00000 0.00266 0.00266 -3.06096 D40 1.21001 -0.00005 0.00000 0.00481 0.00482 1.21483 D41 -3.04498 0.00009 0.00000 0.00693 0.00693 -3.03805 D42 1.08603 -0.00005 0.00000 0.00385 0.00385 1.08988 D43 -0.92353 -0.00007 0.00000 0.00601 0.00601 -0.91751 D44 1.22657 0.00011 0.00000 0.00632 0.00632 1.23289 D45 -0.92561 -0.00003 0.00000 0.00324 0.00324 -0.92237 D46 -2.93516 -0.00004 0.00000 0.00540 0.00540 -2.92976 D47 -0.00350 0.00004 0.00000 0.00235 0.00235 -0.00115 D48 0.54358 0.00001 0.00000 -0.00082 -0.00082 0.54276 D49 -1.20715 -0.00015 0.00000 -0.00012 -0.00011 -1.20727 D50 -2.99470 -0.00004 0.00000 0.00124 0.00124 -2.99346 Item Value Threshold Converged? Maximum Force 0.001597 0.000450 NO RMS Force 0.000226 0.000300 YES Maximum Displacement 0.010265 0.001800 NO RMS Displacement 0.002796 0.001200 NO Predicted change in Energy=-7.972478D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600413 -3.209545 0.456053 2 6 0 -1.285026 -3.617017 0.341806 3 6 0 -2.941660 -1.854268 0.443365 4 1 0 -3.409347 -3.954568 0.388753 5 1 0 -4.006677 -1.582502 0.366277 6 6 0 -0.827600 -2.774829 -1.548501 7 1 0 0.224439 -3.075093 -1.431788 8 1 0 -1.472977 -3.510036 -2.050658 9 6 0 -1.166014 -1.433783 -1.561361 10 1 0 -0.383044 -0.668201 -1.455020 11 1 0 -2.080414 -1.102371 -2.074403 12 1 0 -1.051048 -4.677428 0.173594 13 1 0 -0.464933 -3.027132 0.778747 14 6 0 -1.975635 -0.874605 0.315499 15 1 0 -2.270308 0.167407 0.128391 16 1 0 -0.976318 -0.997122 0.760169 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381784 0.000000 3 C 1.397636 2.421164 0.000000 4 H 1.101800 2.151484 2.152435 0.000000 5 H 2.152419 3.398122 1.101843 2.446223 0.000000 6 C 2.711103 2.119382 3.047001 3.436591 3.898019 7 H 3.400266 2.391192 3.876957 4.158394 4.833550 8 H 2.764961 2.402219 3.334479 3.146087 3.997074 9 C 3.046439 2.898744 2.710839 3.897415 3.436171 10 H 3.876513 3.568988 3.399579 4.833034 4.157377 11 H 3.333735 3.576892 2.765185 3.996027 3.146098 12 H 2.152904 1.098869 3.408434 2.475963 4.283857 13 H 2.167413 1.100652 2.760846 3.111561 3.847212 14 C 2.421166 2.828154 1.381771 3.398098 2.151471 15 H 3.408832 3.916400 2.153391 4.284376 2.476641 16 H 2.761337 2.670988 2.167403 3.847605 3.111413 6 7 8 9 10 6 C 0.000000 7 H 1.100257 0.000000 8 H 1.099638 1.858331 0.000000 9 C 1.383147 2.155005 2.155102 0.000000 10 H 2.155052 2.482480 3.101414 1.100212 0.000000 11 H 2.154817 3.101119 2.483223 1.099625 1.858280 12 H 2.575931 2.602228 2.547180 3.680288 4.378643 13 H 2.368811 2.316031 3.042184 2.916570 3.249766 14 C 2.898850 3.568681 3.577271 2.119144 2.390332 15 H 3.681050 4.378553 4.348285 2.576536 2.601383 16 H 2.917587 3.250301 3.802914 2.369843 2.316727 11 12 13 14 15 11 H 0.000000 12 H 4.346737 0.000000 13 H 3.801967 1.852894 0.000000 14 C 2.403017 3.916179 2.670242 0.000000 15 H 2.549647 4.996105 3.726583 1.098923 0.000000 16 H 3.043831 3.727506 2.093514 1.100625 1.851940 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 -1.254042 0.700140 0.287033 2 6 0 -0.382447 1.414459 -0.512592 3 6 0 -1.255663 -0.697495 0.286896 4 1 0 -1.840793 1.225068 1.057836 5 1 0 -1.843470 -1.221153 1.057820 6 6 0 1.456813 0.690112 0.251752 7 1 0 2.002204 1.238646 -0.530695 8 1 0 1.302441 1.240990 1.190851 9 6 0 1.454953 -0.693033 0.252362 10 1 0 1.998914 -1.243832 -0.529426 11 1 0 1.299682 -1.242232 1.192281 12 1 0 -0.269237 2.498188 -0.370370 13 1 0 -0.088945 1.046410 -1.507495 14 6 0 -0.385314 -1.413694 -0.512382 15 1 0 -0.274741 -2.497914 -0.371416 16 1 0 -0.091851 -1.047102 -1.507804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3761434 3.8586859 2.4545366 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2011308628 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111655156949 A.U. after 12 cycles Convg = 0.5760D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000123543 0.000175381 0.000046163 2 6 0.000006029 -0.000020810 -0.000131292 3 6 -0.000092021 -0.000201435 -0.000057113 4 1 -0.000044860 0.000024236 0.000004136 5 1 -0.000007049 -0.000045554 0.000014974 6 6 -0.000022068 0.000237906 0.000044586 7 1 -0.000036300 -0.000014124 0.000000764 8 1 0.000008572 0.000035539 -0.000001331 9 6 0.000084944 -0.000229661 0.000014243 10 1 0.000000159 0.000007426 -0.000014022 11 1 -0.000011845 0.000008052 0.000044092 12 1 0.000035351 -0.000004103 0.000050815 13 1 0.000090765 -0.000025607 0.000036481 14 6 0.000036268 0.000130016 0.000001478 15 1 -0.000061371 -0.000042862 -0.000035113 16 1 0.000136970 -0.000034400 -0.000018862 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237906 RMS 0.000079981 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000221102 RMS 0.000043373 Search for a saddle point. Step number 34 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 19 20 23 24 25 26 28 29 30 32 33 34 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10485 -0.00065 0.00599 0.00711 0.01167 Eigenvalues --- 0.01280 0.01638 0.01878 0.02364 0.02762 Eigenvalues --- 0.02831 0.03161 0.03264 0.03494 0.04153 Eigenvalues --- 0.04423 0.04770 0.04891 0.05364 0.05675 Eigenvalues --- 0.06726 0.07137 0.08077 0.08670 0.08888 Eigenvalues --- 0.09612 0.10767 0.18243 0.32629 0.32909 Eigenvalues --- 0.37671 0.38608 0.38752 0.39614 0.39727 Eigenvalues --- 0.40665 0.40954 0.42402 0.42905 0.48845 Eigenvalues --- 0.53503 0.61669 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.63933 -0.58949 0.19189 0.16268 0.15170 R2 D33 D35 D3 D20 1 -0.12812 -0.11436 0.11230 0.10276 -0.10021 RFO step: Lambda0=2.660612058D-08 Lambda=-6.52086520D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.07414704 RMS(Int)= 0.00307521 Iteration 2 RMS(Cart)= 0.00363655 RMS(Int)= 0.00116031 Iteration 3 RMS(Cart)= 0.00000298 RMS(Int)= 0.00116031 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00116031 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61119 0.00014 0.00000 0.00397 0.00426 2.61545 R2 2.64115 -0.00018 0.00000 -0.00868 -0.00832 2.63283 R3 2.08210 0.00002 0.00000 0.00166 0.00166 2.08376 R4 4.00505 -0.00001 0.00000 -0.04857 -0.04811 3.95694 R5 2.07656 0.00000 0.00000 0.00172 0.00172 2.07828 R6 2.07993 0.00006 0.00000 0.00941 0.00909 2.08903 R7 2.08218 -0.00001 0.00000 0.00159 0.00159 2.08377 R8 2.61117 0.00013 0.00000 0.00005 0.00015 2.61132 R9 2.07918 -0.00003 0.00000 0.00056 0.00056 2.07974 R10 2.07801 -0.00003 0.00000 0.00025 0.00025 2.07826 R11 2.61377 -0.00022 0.00000 -0.01405 -0.01375 2.60002 R12 2.07910 0.00000 0.00000 -0.00058 -0.00058 2.07852 R13 2.07799 -0.00001 0.00000 -0.00158 -0.00158 2.07641 R14 4.00460 -0.00005 0.00000 0.06616 0.06589 4.07049 R15 3.95617 -0.00002 0.00000 0.13095 0.13030 4.08647 R16 2.07666 -0.00002 0.00000 -0.00157 -0.00157 2.07510 R17 2.07988 0.00012 0.00000 0.00359 0.00351 2.08339 A1 2.11487 0.00001 0.00000 0.00383 0.00352 2.11839 A2 2.08801 0.00004 0.00000 0.00617 0.00626 2.09427 A3 2.06676 -0.00006 0.00000 -0.01323 -0.01327 2.05348 A4 1.73354 -0.00001 0.00000 0.00009 -0.00116 1.73238 A5 2.09430 0.00000 0.00000 0.00154 0.00133 2.09563 A6 2.11581 0.00003 0.00000 0.00618 0.00627 2.12208 A7 1.77315 0.00005 0.00000 0.01655 0.01833 1.79148 A8 1.55109 -0.00002 0.00000 0.02640 0.02560 1.57668 A9 2.00347 -0.00004 0.00000 -0.02463 -0.02526 1.97822 A10 2.06668 -0.00004 0.00000 -0.01265 -0.01262 2.05406 A11 2.11489 -0.00001 0.00000 0.01623 0.01571 2.13060 A12 2.08795 0.00006 0.00000 0.00052 0.00061 2.08856 A13 1.57411 -0.00002 0.00000 -0.02334 -0.02139 1.55272 A14 1.58574 0.00000 0.00000 0.04520 0.04717 1.63291 A15 1.91853 0.00003 0.00000 -0.00205 -0.00667 1.91185 A16 2.01214 0.00000 0.00000 -0.00869 -0.00870 2.00344 A17 2.09385 0.00002 0.00000 0.00721 0.00761 2.10146 A18 2.09485 -0.00003 0.00000 -0.00738 -0.00749 2.08736 A19 2.09399 0.00001 0.00000 -0.00033 0.00002 2.09401 A20 2.09440 -0.00001 0.00000 0.01378 0.01378 2.10819 A21 1.91886 0.00002 0.00000 0.01441 0.00894 1.92781 A22 2.01214 0.00000 0.00000 -0.00091 -0.00128 2.01086 A23 1.57347 0.00000 0.00000 0.00950 0.01173 1.58520 A24 1.58679 -0.00003 0.00000 -0.05542 -0.05301 1.53378 A25 1.91151 -0.00003 0.00000 -0.01676 -0.01696 1.89454 A26 1.73349 0.00001 0.00000 0.01954 0.01692 1.75041 A27 2.09504 -0.00004 0.00000 -0.02473 -0.02486 2.07019 A28 2.11585 0.00002 0.00000 0.02090 0.02127 2.13712 A29 1.77404 0.00001 0.00000 0.00378 0.00629 1.78033 A30 1.55236 -0.00004 0.00000 -0.05961 -0.05911 1.49325 A31 2.00183 0.00003 0.00000 0.01868 0.01794 2.01977 A32 1.91061 -0.00001 0.00000 -0.03275 -0.03244 1.87817 D1 -1.04385 0.00005 0.00000 -0.00980 -0.00816 -1.05201 D2 -2.95088 0.00000 0.00000 -0.03053 -0.03019 -2.98108 D3 0.60321 0.00002 0.00000 0.02294 0.02301 0.62622 D4 1.91888 0.00003 0.00000 -0.03236 -0.03121 1.88768 D5 0.01185 -0.00002 0.00000 -0.05309 -0.05324 -0.04139 D6 -2.71724 0.00000 0.00000 0.00038 -0.00004 -2.71728 D7 2.96458 0.00000 0.00000 0.00736 0.00707 2.97165 D8 0.00054 -0.00001 0.00000 -0.01906 -0.01863 -0.01809 D9 -0.00027 0.00001 0.00000 0.02774 0.02769 0.02742 D10 -2.96431 0.00000 0.00000 0.00132 0.00199 -2.96232 D11 3.03708 0.00001 0.00000 0.11905 0.11916 -3.12694 D12 -1.23385 0.00001 0.00000 0.11043 0.11008 -1.12377 D13 0.90469 -0.00002 0.00000 0.12172 0.12132 1.02601 D14 -1.09192 0.00002 0.00000 0.12624 0.12639 -0.96553 D15 0.92033 0.00002 0.00000 0.11761 0.11731 1.03764 D16 3.05887 0.00000 0.00000 0.12891 0.12854 -3.09577 D17 0.91682 -0.00002 0.00000 0.10800 0.10808 1.02489 D18 2.92907 -0.00002 0.00000 0.09937 0.09899 3.02806 D19 -1.21558 -0.00004 0.00000 0.11067 0.11023 -1.10535 D20 -0.54074 -0.00001 0.00000 -0.00776 -0.00840 -0.54914 D21 1.20856 -0.00003 0.00000 0.00906 0.00678 1.21534 D22 2.99331 0.00001 0.00000 0.03774 0.03618 3.02949 D23 1.04335 -0.00002 0.00000 -0.05207 -0.05342 0.98993 D24 2.95172 -0.00002 0.00000 -0.04370 -0.04422 2.90749 D25 -0.60520 0.00002 0.00000 0.00221 0.00220 -0.60301 D26 -1.91856 -0.00002 0.00000 -0.07751 -0.07834 -1.99690 D27 -0.01019 -0.00002 0.00000 -0.06914 -0.06914 -0.07933 D28 2.71607 0.00002 0.00000 -0.02323 -0.02272 2.69335 D29 1.78566 0.00001 0.00000 -0.14107 -0.14164 1.64402 D30 -1.80133 0.00002 0.00000 -0.10935 -0.10852 -1.90985 D31 0.00066 -0.00001 0.00000 -0.16249 -0.16250 -0.16184 D32 0.00015 0.00000 0.00000 -0.11396 -0.11406 -0.11391 D33 2.69634 0.00001 0.00000 -0.08224 -0.08094 2.61541 D34 -1.78485 -0.00002 0.00000 -0.13538 -0.13491 -1.91977 D35 -2.69686 0.00001 0.00000 -0.08918 -0.09047 -2.78733 D36 -0.00066 0.00002 0.00000 -0.05746 -0.05735 -0.05801 D37 1.80133 -0.00001 0.00000 -0.11060 -0.11133 1.69000 D38 -0.90571 0.00001 0.00000 0.16289 0.16298 -0.74272 D39 -3.06096 0.00004 0.00000 0.18124 0.18150 -2.87947 D40 1.21483 0.00002 0.00000 0.17487 0.17520 1.39003 D41 -3.03805 -0.00001 0.00000 0.15582 0.15561 -2.88243 D42 1.08988 0.00002 0.00000 0.17418 0.17413 1.26401 D43 -0.91751 0.00000 0.00000 0.16781 0.16783 -0.74969 D44 1.23289 -0.00001 0.00000 0.15714 0.15722 1.39011 D45 -0.92237 0.00003 0.00000 0.17550 0.17574 -0.74663 D46 -2.92976 0.00001 0.00000 0.16913 0.16944 -2.76033 D47 -0.00115 0.00001 0.00000 0.00626 0.00695 0.00580 D48 0.54276 -0.00001 0.00000 -0.00755 -0.00751 0.53525 D49 -1.20727 0.00000 0.00000 0.00415 0.00806 -1.19920 D50 -2.99346 0.00001 0.00000 0.02627 0.02807 -2.96539 Item Value Threshold Converged? Maximum Force 0.000221 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.236211 0.001800 NO RMS Displacement 0.073957 0.001200 NO Predicted change in Energy=-2.224599D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.579283 -3.215271 0.469474 2 6 0 -1.256178 -3.596802 0.330220 3 6 0 -2.953384 -1.873375 0.447828 4 1 0 -3.380105 -3.970899 0.409429 5 1 0 -4.030497 -1.642466 0.398617 6 6 0 -0.871768 -2.793957 -1.565083 7 1 0 0.152647 -3.191484 -1.503728 8 1 0 -1.593548 -3.454835 -2.066846 9 6 0 -1.094337 -1.436377 -1.543589 10 1 0 -0.259116 -0.745405 -1.357152 11 1 0 -1.955417 -0.999203 -2.067759 12 1 0 -0.999618 -4.658111 0.198654 13 1 0 -0.432408 -2.996862 0.758621 14 6 0 -2.028738 -0.855976 0.308381 15 1 0 -2.389839 0.154485 0.075178 16 1 0 -1.015387 -0.914556 0.738681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.384039 0.000000 3 C 1.393235 2.421681 0.000000 4 H 1.102677 2.158075 2.140834 0.000000 5 H 2.141205 3.394253 1.102684 2.417587 0.000000 6 C 2.689337 2.093921 3.038488 3.402300 3.893535 7 H 3.370094 2.347858 3.897873 4.092431 4.849440 8 H 2.731663 2.424851 3.267071 3.096779 3.911765 9 C 3.069519 2.864401 2.759124 3.932279 3.526424 10 H 3.849672 3.460032 3.433563 4.823401 4.255674 11 H 3.426035 3.603715 2.843993 4.122763 3.286755 12 H 2.156495 1.099777 3.410871 2.486645 4.280224 13 H 2.177242 1.105465 2.777434 3.124036 3.861377 14 C 2.428029 2.847710 1.381853 3.396932 2.152614 15 H 3.398031 3.927135 2.137445 4.255719 2.454670 16 H 2.794912 2.723833 2.181689 3.878342 3.120318 6 7 8 9 10 6 C 0.000000 7 H 1.100554 0.000000 8 H 1.099770 1.853552 0.000000 9 C 1.375872 2.153360 2.144105 0.000000 10 H 2.148288 2.484821 3.102481 1.099907 0.000000 11 H 2.155950 3.093245 2.482152 1.098787 1.856560 12 H 2.569471 2.525236 2.633081 3.663871 4.275294 13 H 2.373564 2.344865 3.088891 2.858922 3.094444 14 C 2.933295 3.673796 3.547557 2.154011 2.432651 15 H 3.699771 4.489174 4.271948 2.613344 2.720543 16 H 2.976592 3.402514 3.828612 2.342495 2.234519 11 12 13 14 15 11 H 0.000000 12 H 4.408831 0.000000 13 H 3.781352 1.842563 0.000000 14 C 2.381582 3.940477 2.708206 0.000000 15 H 2.472225 5.010892 3.772217 1.098093 0.000000 16 H 2.960900 3.782338 2.162467 1.102484 1.863384 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 -1.167011 0.844603 0.257550 2 6 0 -0.192701 1.430256 -0.531941 3 6 0 -1.339591 -0.537499 0.290935 4 1 0 -1.696285 1.444957 1.016061 5 1 0 -2.016353 -0.950998 1.057044 6 6 0 1.503836 0.533532 0.306007 7 1 0 2.128400 1.102719 -0.399091 8 1 0 1.358538 1.013741 1.284670 9 6 0 1.401959 -0.834341 0.198440 10 1 0 1.857926 -1.353820 -0.657148 11 1 0 1.231035 -1.457265 1.087307 12 1 0 0.027240 2.503054 -0.430762 13 1 0 0.072503 1.020379 -1.523767 14 6 0 -0.567412 -1.392070 -0.472587 15 1 0 -0.590448 -2.466166 -0.245440 16 1 0 -0.207041 -1.123482 -1.479296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3785742 3.8400709 2.4369737 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.0895468810 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.112516254179 A.U. after 15 cycles Convg = 0.1813D-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 0.003825345 -0.004311914 -0.001566414 2 6 -0.000079265 -0.000233754 0.004911501 3 6 0.000943056 0.005941659 0.001562353 4 1 0.001168704 -0.000881592 0.000607857 5 1 0.000188973 0.000949121 -0.001221254 6 6 0.001653329 -0.005669449 -0.001934253 7 1 0.000716479 0.000317376 0.000455824 8 1 -0.000375025 -0.000826511 0.000108878 9 6 -0.001407440 0.006395006 -0.000311802 10 1 -0.000004646 0.000318506 -0.000495521 11 1 -0.000567460 -0.000389902 -0.000137207 12 1 -0.001063290 0.000067203 -0.001515216 13 1 -0.003020635 0.000394296 -0.001634049 14 6 -0.000974125 -0.003075355 -0.000084153 15 1 0.001802955 0.001497065 0.000797534 16 1 -0.002806955 -0.000491756 0.000455923 ------------------------------------------------------------------- Cartesian Forces: Max 0.006395006 RMS 0.002178387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005976020 RMS 0.001139568 Search for a saddle point. Step number 35 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 21 22 26 27 28 31 32 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 --- -0.10527 0.00158 0.00442 0.00741 0.01187 Eigenvalues --- 0.01284 0.01639 0.01870 0.02357 0.02745 Eigenvalues --- 0.02863 0.03238 0.03296 0.03542 0.04180 Eigenvalues --- 0.04476 0.04757 0.04967 0.05365 0.05660 Eigenvalues --- 0.06734 0.06970 0.07994 0.08710 0.08915 Eigenvalues --- 0.09422 0.10750 0.18209 0.32647 0.32912 Eigenvalues --- 0.37702 0.38608 0.38754 0.39622 0.39723 Eigenvalues --- 0.40666 0.40963 0.42407 0.43025 0.48875 Eigenvalues --- 0.53983 0.61658 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.63853 -0.58664 0.19315 0.16625 0.14794 R2 D33 D35 D3 D28 1 -0.12708 -0.12032 0.11195 0.09706 -0.09698 RFO step: Lambda0=2.166768631D-05 Lambda=-1.29363877D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04316632 RMS(Int)= 0.00105757 Iteration 2 RMS(Cart)= 0.00121793 RMS(Int)= 0.00041567 Iteration 3 RMS(Cart)= 0.00000043 RMS(Int)= 0.00041567 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61545 -0.00371 0.00000 -0.00444 -0.00433 2.61113 R2 2.63283 0.00522 0.00000 0.00806 0.00813 2.64097 R3 2.08376 -0.00028 0.00000 -0.00154 -0.00154 2.08222 R4 3.95694 0.00106 0.00000 0.03588 0.03616 3.99310 R5 2.07828 -0.00013 0.00000 -0.00147 -0.00147 2.07680 R6 2.08903 -0.00239 0.00000 -0.00916 -0.00930 2.07972 R7 2.08377 0.00007 0.00000 -0.00127 -0.00127 2.08250 R8 2.61132 -0.00290 0.00000 -0.00116 -0.00119 2.61013 R9 2.07974 0.00058 0.00000 -0.00030 -0.00030 2.07945 R10 2.07826 0.00069 0.00000 -0.00006 -0.00006 2.07820 R11 2.60002 0.00598 0.00000 0.01333 0.01349 2.61352 R12 2.07852 0.00011 0.00000 0.00043 0.00043 2.07896 R13 2.07641 0.00036 0.00000 0.00131 0.00131 2.07771 R14 4.07049 0.00060 0.00000 -0.05048 -0.05067 4.01982 R15 4.08647 0.00026 0.00000 -0.10104 -0.10127 3.98520 R16 2.07510 0.00062 0.00000 0.00174 0.00174 2.07683 R17 2.08339 -0.00249 0.00000 -0.00381 -0.00381 2.07958 A1 2.11839 -0.00007 0.00000 -0.00325 -0.00330 2.11509 A2 2.09427 -0.00141 0.00000 -0.00640 -0.00641 2.08786 A3 2.05348 0.00154 0.00000 0.01269 0.01261 2.06609 A4 1.73238 0.00014 0.00000 -0.00377 -0.00409 1.72828 A5 2.09563 -0.00007 0.00000 -0.00046 -0.00070 2.09493 A6 2.12208 -0.00077 0.00000 -0.00619 -0.00633 2.11575 A7 1.79148 -0.00096 0.00000 -0.01556 -0.01497 1.77651 A8 1.57668 0.00031 0.00000 -0.01686 -0.01715 1.55954 A9 1.97822 0.00106 0.00000 0.02251 0.02224 2.00046 A10 2.05406 0.00112 0.00000 0.01071 0.01072 2.06478 A11 2.13060 -0.00001 0.00000 -0.01173 -0.01196 2.11864 A12 2.08856 -0.00113 0.00000 -0.00177 -0.00179 2.08676 A13 1.55272 0.00047 0.00000 0.01210 0.01274 1.56546 A14 1.63291 -0.00019 0.00000 -0.03037 -0.02983 1.60309 A15 1.91185 -0.00070 0.00000 0.00365 0.00228 1.91413 A16 2.00344 0.00004 0.00000 0.00739 0.00738 2.01082 A17 2.10146 -0.00051 0.00000 -0.00595 -0.00588 2.09559 A18 2.08736 0.00067 0.00000 0.00533 0.00530 2.09266 A19 2.09401 -0.00041 0.00000 -0.00243 -0.00225 2.09176 A20 2.10819 0.00035 0.00000 -0.00963 -0.00981 2.09838 A21 1.92781 -0.00058 0.00000 -0.00263 -0.00447 1.92333 A22 2.01086 0.00005 0.00000 0.00177 0.00155 2.01240 A23 1.58520 0.00038 0.00000 -0.00366 -0.00294 1.58225 A24 1.53378 0.00028 0.00000 0.03375 0.03464 1.56842 A25 1.89454 0.00113 0.00000 0.01964 0.01951 1.91405 A26 1.75041 0.00010 0.00000 -0.00831 -0.00915 1.74125 A27 2.07019 0.00096 0.00000 0.02083 0.02065 2.09084 A28 2.13712 -0.00064 0.00000 -0.01695 -0.01694 2.12018 A29 1.78033 -0.00057 0.00000 -0.00836 -0.00735 1.77299 A30 1.49325 0.00083 0.00000 0.04812 0.04830 1.54154 A31 2.01977 -0.00052 0.00000 -0.01614 -0.01648 2.00329 A32 1.87817 0.00030 0.00000 0.01916 0.01928 1.89745 D1 -1.05201 -0.00082 0.00000 0.00217 0.00272 -1.04928 D2 -2.98108 0.00029 0.00000 0.02389 0.02396 -2.95712 D3 0.62622 -0.00054 0.00000 -0.02182 -0.02168 0.60454 D4 1.88768 -0.00027 0.00000 0.02140 0.02183 1.90950 D5 -0.04139 0.00084 0.00000 0.04312 0.04306 0.00167 D6 -2.71728 0.00001 0.00000 -0.00259 -0.00258 -2.71986 D7 2.97165 -0.00025 0.00000 -0.01354 -0.01343 2.95821 D8 -0.01809 0.00004 0.00000 0.00767 0.00806 -0.01003 D9 0.02742 -0.00046 0.00000 -0.03025 -0.03021 -0.00279 D10 -2.96232 -0.00017 0.00000 -0.00905 -0.00871 -2.97104 D11 -3.12694 -0.00029 0.00000 -0.06331 -0.06326 3.09299 D12 -1.12377 -0.00022 0.00000 -0.05545 -0.05555 -1.17932 D13 1.02601 0.00022 0.00000 -0.06255 -0.06264 0.96337 D14 -0.96553 -0.00064 0.00000 -0.07063 -0.07057 -1.03610 D15 1.03764 -0.00057 0.00000 -0.06277 -0.06286 0.97478 D16 -3.09577 -0.00014 0.00000 -0.06987 -0.06995 3.11747 D17 1.02489 0.00043 0.00000 -0.05328 -0.05321 0.97168 D18 3.02806 0.00050 0.00000 -0.04542 -0.04550 2.98257 D19 -1.10535 0.00093 0.00000 -0.05252 -0.05259 -1.15793 D20 -0.54914 0.00034 0.00000 0.01988 0.01960 -0.52954 D21 1.21534 0.00060 0.00000 0.00406 0.00344 1.21878 D22 3.02949 -0.00020 0.00000 -0.01794 -0.01857 3.01092 D23 0.98993 0.00076 0.00000 0.04047 0.04002 1.02995 D24 2.90749 0.00051 0.00000 0.03316 0.03313 2.94062 D25 -0.60301 -0.00018 0.00000 -0.00869 -0.00849 -0.61150 D26 -1.99690 0.00085 0.00000 0.06105 0.06074 -1.93616 D27 -0.07933 0.00061 0.00000 0.05374 0.05385 -0.02548 D28 2.69335 -0.00008 0.00000 0.01189 0.01223 2.70559 D29 1.64402 0.00013 0.00000 0.08197 0.08181 1.72583 D30 -1.90985 0.00014 0.00000 0.05355 0.05390 -1.85595 D31 -0.16184 0.00027 0.00000 0.08967 0.08973 -0.07211 D32 -0.11391 0.00026 0.00000 0.06720 0.06715 -0.04676 D33 2.61541 0.00026 0.00000 0.03878 0.03924 2.65465 D34 -1.91977 0.00039 0.00000 0.07491 0.07507 -1.84469 D35 -2.78733 -0.00024 0.00000 0.04884 0.04842 -2.73891 D36 -0.05801 -0.00024 0.00000 0.02042 0.02051 -0.03751 D37 1.69000 -0.00011 0.00000 0.05654 0.05634 1.74634 D38 -0.74272 -0.00041 0.00000 -0.09635 -0.09635 -0.83907 D39 -2.87947 -0.00129 0.00000 -0.11287 -0.11276 -2.99222 D40 1.39003 -0.00092 0.00000 -0.10579 -0.10555 1.28448 D41 -2.88243 0.00002 0.00000 -0.09136 -0.09144 -2.97388 D42 1.26401 -0.00086 0.00000 -0.10788 -0.10785 1.15616 D43 -0.74969 -0.00049 0.00000 -0.10080 -0.10064 -0.85033 D44 1.39011 -0.00002 0.00000 -0.09321 -0.09321 1.29690 D45 -0.74663 -0.00090 0.00000 -0.10973 -0.10962 -0.85625 D46 -2.76033 -0.00053 0.00000 -0.10265 -0.10241 -2.86274 D47 0.00580 -0.00048 0.00000 -0.02646 -0.02625 -0.02045 D48 0.53525 0.00034 0.00000 0.02162 0.02156 0.55682 D49 -1.19920 -0.00028 0.00000 0.00152 0.00315 -1.19605 D50 -2.96539 -0.00003 0.00000 -0.01182 -0.01076 -2.97614 Item Value Threshold Converged? Maximum Force 0.005976 0.000450 NO RMS Force 0.001140 0.000300 NO Maximum Displacement 0.151608 0.001800 NO RMS Displacement 0.043244 0.001200 NO Predicted change in Energy=-7.660647D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.590043 -3.214302 0.462030 2 6 0 -1.270962 -3.607933 0.342388 3 6 0 -2.946828 -1.863237 0.440950 4 1 0 -3.391105 -3.968499 0.402125 5 1 0 -4.015574 -1.606216 0.362505 6 6 0 -0.850231 -2.783944 -1.557360 7 1 0 0.191922 -3.125792 -1.468302 8 1 0 -1.533506 -3.488359 -2.053703 9 6 0 -1.138634 -1.431346 -1.552403 10 1 0 -0.328959 -0.699344 -1.414931 11 1 0 -2.030237 -1.053570 -2.073158 12 1 0 -1.025195 -4.667742 0.186836 13 1 0 -0.454958 -3.006122 0.770350 14 6 0 -1.995797 -0.869948 0.311754 15 1 0 -2.309611 0.163431 0.108094 16 1 0 -0.997258 -0.968173 0.763748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381750 0.000000 3 C 1.397539 2.421199 0.000000 4 H 1.101863 2.151413 2.151980 0.000000 5 H 2.151275 3.397082 1.102012 2.443749 0.000000 6 C 2.700017 2.113059 3.039189 3.420349 3.884884 7 H 3.387232 2.377202 3.884719 4.128768 4.833631 8 H 2.742314 2.413396 3.295724 3.116456 3.942231 9 C 3.056707 2.888819 2.725720 3.915475 3.460381 10 H 3.867880 3.526391 3.413529 4.833819 4.191996 11 H 3.377769 3.596683 2.795790 4.059039 3.190523 12 H 2.153362 1.098997 3.409179 2.476453 4.283243 13 H 2.167253 1.100541 2.761179 3.111706 3.847604 14 C 2.423160 2.832470 1.381222 3.399422 2.150388 15 H 3.407784 3.918785 2.150401 4.281230 2.471171 16 H 2.770035 2.687153 2.169369 3.855286 3.111001 6 7 8 9 10 6 C 0.000000 7 H 1.100397 0.000000 8 H 1.099737 1.857754 0.000000 9 C 1.383013 2.156062 2.153725 0.000000 10 H 2.153502 2.482301 3.104444 1.100137 0.000000 11 H 2.157001 3.098055 2.485019 1.099479 1.858248 12 H 2.573234 2.568748 2.582506 3.675879 4.335734 13 H 2.371463 2.333310 3.061224 2.888341 3.180024 14 C 2.910205 3.611585 3.558817 2.127200 2.406013 15 H 3.686537 4.422859 4.314079 2.582973 2.643288 16 H 2.950625 3.324382 3.817975 2.366236 2.294676 11 12 13 14 15 11 H 0.000000 12 H 4.379489 0.000000 13 H 3.792031 1.851119 0.000000 14 C 2.392219 3.921851 2.673524 0.000000 15 H 2.513365 4.999617 3.731539 1.099013 0.000000 16 H 3.020327 3.744386 2.108878 1.100466 1.852750 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 -1.239348 0.729784 0.276314 2 6 0 -0.345860 1.415147 -0.524430 3 6 0 -1.271538 -0.667280 0.293385 4 1 0 -1.818168 1.276314 1.038137 5 1 0 -1.872806 -1.166613 1.070285 6 6 0 1.459898 0.665255 0.276769 7 1 0 2.024387 1.241183 -0.471919 8 1 0 1.290656 1.180084 1.233706 9 6 0 1.452918 -0.716837 0.226783 10 1 0 1.976339 -1.237910 -0.588578 11 1 0 1.313881 -1.303290 1.146346 12 1 0 -0.214159 2.498979 -0.398896 13 1 0 -0.053182 1.029182 -1.512641 14 6 0 -0.421295 -1.416181 -0.496558 15 1 0 -0.332351 -2.498757 -0.329385 16 1 0 -0.123251 -1.078498 -1.500633 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3734496 3.8567383 2.4508771 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1732858430 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111742675594 A.U. after 14 cycles Convg = 0.7501D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000221452 0.000215162 -0.000125131 2 6 -0.000007263 -0.000336295 0.000346261 3 6 -0.000163321 -0.000132144 0.000163047 4 1 -0.000016359 0.000008858 0.000063298 5 1 -0.000017693 -0.000025211 -0.000169433 6 6 0.000227333 0.000459896 -0.000157499 7 1 0.000019957 0.000115774 0.000226720 8 1 0.000092373 -0.000053235 -0.000034831 9 6 -0.000137387 -0.000312405 -0.000076225 10 1 -0.000108328 0.000099427 -0.000180030 11 1 -0.000131615 -0.000235736 0.000120253 12 1 -0.000138203 -0.000016227 -0.000187943 13 1 0.000165327 0.000306154 -0.000082766 14 6 0.000216373 0.000125800 -0.000097100 15 1 0.000247979 0.000102261 0.000140250 16 1 -0.000027721 -0.000322080 0.000051128 ------------------------------------------------------------------- Cartesian Forces: Max 0.000459896 RMS 0.000178630 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000358417 RMS 0.000084755 Search for a saddle point. Step number 36 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 20 22 23 24 25 26 28 29 30 31 32 33 34 35 36 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10475 0.00159 0.00586 0.00744 0.01189 Eigenvalues --- 0.01212 0.01638 0.01882 0.02357 0.02746 Eigenvalues --- 0.02847 0.03248 0.03279 0.03561 0.04178 Eigenvalues --- 0.04461 0.04765 0.04952 0.05358 0.05691 Eigenvalues --- 0.06742 0.06971 0.08009 0.08734 0.08894 Eigenvalues --- 0.09529 0.10774 0.18238 0.32629 0.32981 Eigenvalues --- 0.37731 0.38608 0.38756 0.39626 0.39728 Eigenvalues --- 0.40665 0.40968 0.42407 0.43068 0.48919 Eigenvalues --- 0.54119 0.61728 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.64210 -0.58195 0.19302 0.16517 0.15086 R2 D33 D35 D28 D3 1 -0.12727 -0.11789 0.11414 -0.10028 0.09908 RFO step: Lambda0=7.023044082D-08 Lambda=-1.77063824D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03101197 RMS(Int)= 0.00054763 Iteration 2 RMS(Cart)= 0.00065809 RMS(Int)= 0.00019640 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00019640 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61113 0.00020 0.00000 0.00064 0.00071 2.61184 R2 2.64097 -0.00012 0.00000 -0.00078 -0.00068 2.64029 R3 2.08222 0.00000 0.00000 -0.00015 -0.00015 2.08207 R4 3.99310 0.00010 0.00000 0.01272 0.01273 4.00584 R5 2.07680 0.00001 0.00000 -0.00034 -0.00034 2.07647 R6 2.07972 0.00019 0.00000 0.00172 0.00167 2.08140 R7 2.08250 0.00002 0.00000 -0.00029 -0.00029 2.08221 R8 2.61013 0.00020 0.00000 0.00179 0.00183 2.61196 R9 2.07945 0.00000 0.00000 -0.00035 -0.00035 2.07910 R10 2.07820 -0.00001 0.00000 -0.00017 -0.00017 2.07803 R11 2.61352 -0.00036 0.00000 -0.00129 -0.00129 2.61222 R12 2.07896 -0.00004 0.00000 0.00007 0.00007 2.07903 R13 2.07771 -0.00003 0.00000 0.00030 0.00030 2.07801 R14 4.01982 0.00000 0.00000 -0.01680 -0.01682 4.00301 R15 3.98520 -0.00018 0.00000 -0.03615 -0.03625 3.94895 R16 2.07683 0.00000 0.00000 -0.00027 -0.00027 2.07657 R17 2.07958 -0.00003 0.00000 0.00074 0.00072 2.08031 A1 2.11509 -0.00006 0.00000 -0.00099 -0.00107 2.11402 A2 2.08786 0.00005 0.00000 0.00179 0.00182 2.08969 A3 2.06609 0.00001 0.00000 -0.00014 -0.00012 2.06598 A4 1.72828 -0.00003 0.00000 0.00423 0.00395 1.73223 A5 2.09493 -0.00001 0.00000 0.00073 0.00076 2.09569 A6 2.11575 0.00001 0.00000 0.00033 0.00039 2.11614 A7 1.77651 -0.00003 0.00000 -0.00355 -0.00326 1.77325 A8 1.55954 -0.00007 0.00000 -0.00862 -0.00872 1.55081 A9 2.00046 0.00005 0.00000 0.00192 0.00186 2.00231 A10 2.06478 -0.00002 0.00000 0.00143 0.00146 2.06624 A11 2.11864 0.00000 0.00000 -0.00396 -0.00407 2.11457 A12 2.08676 0.00001 0.00000 0.00181 0.00187 2.08863 A13 1.56546 -0.00001 0.00000 0.00688 0.00722 1.57269 A14 1.60309 -0.00008 0.00000 -0.01758 -0.01718 1.58590 A15 1.91413 0.00004 0.00000 0.00510 0.00418 1.91832 A16 2.01082 0.00003 0.00000 0.00121 0.00119 2.01201 A17 2.09559 -0.00002 0.00000 -0.00071 -0.00063 2.09495 A18 2.09266 0.00001 0.00000 0.00180 0.00183 2.09449 A19 2.09176 -0.00001 0.00000 0.00230 0.00237 2.09413 A20 2.09838 -0.00002 0.00000 -0.00443 -0.00441 2.09397 A21 1.92333 0.00004 0.00000 -0.00357 -0.00451 1.91883 A22 2.01240 0.00002 0.00000 -0.00052 -0.00053 2.01188 A23 1.58225 -0.00005 0.00000 -0.00869 -0.00828 1.57397 A24 1.56842 0.00002 0.00000 0.01884 0.01923 1.58765 A25 1.91405 0.00001 0.00000 -0.00129 -0.00136 1.91269 A26 1.74125 -0.00007 0.00000 -0.00774 -0.00815 1.73310 A27 2.09084 0.00003 0.00000 0.00284 0.00289 2.09373 A28 2.12018 0.00002 0.00000 -0.00423 -0.00418 2.11600 A29 1.77299 0.00002 0.00000 0.00174 0.00207 1.77505 A30 1.54154 0.00005 0.00000 0.01119 0.01122 1.55276 A31 2.00329 -0.00006 0.00000 -0.00056 -0.00063 2.00265 A32 1.89745 0.00004 0.00000 0.01395 0.01393 1.91138 D1 -1.04928 0.00002 0.00000 0.00418 0.00446 -1.04483 D2 -2.95712 0.00007 0.00000 0.00539 0.00549 -2.95163 D3 0.60454 -0.00008 0.00000 -0.00336 -0.00338 0.60116 D4 1.90950 0.00003 0.00000 0.00838 0.00855 1.91805 D5 0.00167 0.00009 0.00000 0.00959 0.00958 0.01125 D6 -2.71986 -0.00006 0.00000 0.00084 0.00072 -2.71914 D7 2.95821 -0.00003 0.00000 0.00578 0.00564 2.96385 D8 -0.01003 0.00002 0.00000 0.01034 0.01030 0.00027 D9 -0.00279 -0.00006 0.00000 0.00143 0.00140 -0.00139 D10 -2.97104 0.00000 0.00000 0.00599 0.00606 -2.96497 D11 3.09299 -0.00008 0.00000 -0.05240 -0.05239 3.04060 D12 -1.17932 -0.00005 0.00000 -0.05112 -0.05117 -1.23049 D13 0.96337 -0.00007 0.00000 -0.05562 -0.05570 0.90767 D14 -1.03610 -0.00010 0.00000 -0.05128 -0.05125 -1.08735 D15 0.97478 -0.00008 0.00000 -0.05000 -0.05003 0.92475 D16 3.11747 -0.00009 0.00000 -0.05450 -0.05456 3.06291 D17 0.97168 -0.00007 0.00000 -0.05155 -0.05154 0.92015 D18 2.98257 -0.00005 0.00000 -0.05027 -0.05032 2.93225 D19 -1.15793 -0.00006 0.00000 -0.05477 -0.05485 -1.21278 D20 -0.52954 0.00005 0.00000 -0.00920 -0.00924 -0.53878 D21 1.21878 -0.00003 0.00000 -0.00950 -0.00992 1.20886 D22 3.01092 -0.00008 0.00000 -0.01727 -0.01743 2.99349 D23 1.02995 0.00002 0.00000 0.01499 0.01472 1.04466 D24 2.94062 0.00002 0.00000 0.01303 0.01288 2.95350 D25 -0.61150 -0.00001 0.00000 0.00741 0.00734 -0.60416 D26 -1.93616 0.00008 0.00000 0.01965 0.01949 -1.91666 D27 -0.02548 0.00008 0.00000 0.01769 0.01766 -0.00783 D28 2.70559 0.00006 0.00000 0.01207 0.01211 2.71770 D29 1.72583 0.00010 0.00000 0.05867 0.05855 1.78438 D30 -1.85595 0.00010 0.00000 0.05172 0.05184 -1.80411 D31 -0.07211 0.00014 0.00000 0.07085 0.07081 -0.00129 D32 -0.04676 0.00009 0.00000 0.04701 0.04701 0.00025 D33 2.65465 0.00008 0.00000 0.04006 0.04029 2.69494 D34 -1.84469 0.00013 0.00000 0.05919 0.05927 -1.78542 D35 -2.73891 0.00003 0.00000 0.04088 0.04065 -2.69827 D36 -0.03751 0.00003 0.00000 0.03392 0.03393 -0.00357 D37 1.74634 0.00007 0.00000 0.05306 0.05291 1.79925 D38 -0.83907 -0.00015 0.00000 -0.06623 -0.06615 -0.90522 D39 -2.99222 -0.00017 0.00000 -0.06710 -0.06704 -3.05927 D40 1.28448 -0.00012 0.00000 -0.06902 -0.06897 1.21551 D41 -2.97388 -0.00012 0.00000 -0.06402 -0.06404 -3.03792 D42 1.15616 -0.00015 0.00000 -0.06490 -0.06493 1.09122 D43 -0.85033 -0.00010 0.00000 -0.06682 -0.06686 -0.91719 D44 1.29690 -0.00015 0.00000 -0.06370 -0.06364 1.23326 D45 -0.85625 -0.00017 0.00000 -0.06458 -0.06453 -0.92078 D46 -2.86274 -0.00012 0.00000 -0.06649 -0.06646 -2.92919 D47 -0.02045 -0.00004 0.00000 0.01766 0.01773 -0.00271 D48 0.55682 0.00001 0.00000 -0.01393 -0.01394 0.54287 D49 -1.19605 0.00005 0.00000 -0.01138 -0.01091 -1.20697 D50 -2.97614 0.00001 0.00000 -0.01848 -0.01838 -2.99453 Item Value Threshold Converged? Maximum Force 0.000358 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.108007 0.001800 NO RMS Displacement 0.031017 0.001200 NO Predicted change in Energy=-9.683459D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600549 -3.209758 0.455716 2 6 0 -1.284381 -3.616210 0.342729 3 6 0 -2.941696 -1.854932 0.442367 4 1 0 -3.410007 -3.954170 0.388173 5 1 0 -4.006721 -1.583662 0.363476 6 6 0 -0.829029 -2.774504 -1.548758 7 1 0 0.222367 -3.077072 -1.432621 8 1 0 -1.476351 -3.508694 -2.049922 9 6 0 -1.165847 -1.433892 -1.560875 10 1 0 -0.382157 -0.669094 -1.454571 11 1 0 -2.079493 -1.101574 -2.074703 12 1 0 -1.047825 -4.676171 0.175614 13 1 0 -0.464225 -3.024377 0.778870 14 6 0 -1.974930 -0.875291 0.315435 15 1 0 -2.270503 0.166612 0.129436 16 1 0 -0.975629 -0.998306 0.760558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.382124 0.000000 3 C 1.397181 2.420480 0.000000 4 H 1.101786 2.152804 2.151524 0.000000 5 H 2.151747 3.397472 1.101857 2.444583 0.000000 6 C 2.710286 2.119797 3.045252 3.435806 3.895186 7 H 3.398865 2.390153 3.875630 4.156770 4.831297 8 H 2.762500 2.402746 3.330717 3.143530 3.991618 9 C 3.046098 2.898322 2.709962 3.897030 3.434549 10 H 3.876266 3.567884 3.399387 4.832733 4.156826 11 H 3.334510 3.577649 2.765246 3.996665 3.145049 12 H 2.154014 1.098819 3.408415 2.479187 4.284153 13 H 2.168565 1.101427 2.760199 3.113646 3.846751 14 C 2.420912 2.826702 1.382188 3.397681 2.152272 15 H 3.408117 3.915057 2.152920 4.283253 2.476427 16 H 2.761126 2.668957 2.168058 3.847337 3.112529 6 7 8 9 10 6 C 0.000000 7 H 1.100213 0.000000 8 H 1.099648 1.858225 0.000000 9 C 1.382329 2.154908 2.154155 0.000000 10 H 2.154372 2.482799 3.100812 1.100176 0.000000 11 H 2.153827 3.100552 2.481657 1.099638 1.858105 12 H 2.576367 2.599409 2.549440 3.679904 4.376904 13 H 2.369255 2.316220 3.043193 2.914845 3.246899 14 C 2.897468 3.568145 3.574676 2.118299 2.390056 15 H 3.680264 4.379031 4.346050 2.576631 2.602563 16 H 2.917073 3.250615 3.801522 2.369593 2.316762 11 12 13 14 15 11 H 0.000000 12 H 4.348103 0.000000 13 H 3.801202 1.852816 0.000000 14 C 2.403102 3.914813 2.667503 0.000000 15 H 2.550100 4.994959 3.723817 1.098872 0.000000 16 H 3.044321 3.724790 2.089697 1.100850 1.852578 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 -1.256880 0.694854 0.287523 2 6 0 -0.388618 1.412258 -0.513551 3 6 0 -1.252069 -0.702318 0.287536 4 1 0 -1.845909 1.216393 1.058868 5 1 0 -1.836370 -1.228171 1.059650 6 6 0 1.453185 0.695525 0.252995 7 1 0 1.995882 1.248613 -0.528058 8 1 0 1.294645 1.244082 1.192770 9 6 0 1.457613 -0.686797 0.251741 10 1 0 2.004271 -1.234171 -0.530520 11 1 0 1.305907 -1.237549 1.191348 12 1 0 -0.279105 2.496635 -0.373777 13 1 0 -0.092615 1.043796 -1.508418 14 6 0 -0.378914 -1.414427 -0.513056 15 1 0 -0.265155 -2.498304 -0.372388 16 1 0 -0.087452 -1.045894 -1.508598 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3778350 3.8594537 2.4564994 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.2151139182 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111657345711 A.U. after 14 cycles Convg = 0.1861D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000391311 -0.000306749 0.000081029 2 6 0.000042890 0.000216703 -0.000016132 3 6 0.000066858 0.000426705 -0.000068245 4 1 0.000097187 -0.000104398 0.000003410 5 1 0.000035838 0.000059470 0.000060915 6 6 0.000176896 -0.000770582 0.000127672 7 1 0.000017824 0.000015663 -0.000033118 8 1 0.000031433 -0.000025320 -0.000034309 9 6 -0.000095430 0.000691460 -0.000054287 10 1 0.000037362 0.000071117 -0.000004418 11 1 -0.000066268 0.000069793 0.000070937 12 1 -0.000093829 -0.000011275 0.000047183 13 1 -0.000349622 -0.000282549 -0.000104876 14 6 -0.000283292 -0.000100434 0.000053281 15 1 0.000042624 0.000015174 -0.000076922 16 1 -0.000051783 0.000035222 -0.000052117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000770582 RMS 0.000204722 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000753271 RMS 0.000114230 Search for a saddle point. Step number 37 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 19 20 23 24 25 26 28 29 30 32 33 34 36 37 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10257 0.00162 0.00449 0.00745 0.01179 Eigenvalues --- 0.01281 0.01637 0.01926 0.02360 0.02736 Eigenvalues --- 0.02857 0.03244 0.03327 0.03595 0.04201 Eigenvalues --- 0.04427 0.04749 0.04921 0.05355 0.05664 Eigenvalues --- 0.06744 0.06993 0.07977 0.08774 0.08910 Eigenvalues --- 0.09611 0.10731 0.18246 0.32671 0.33130 Eigenvalues --- 0.37791 0.38609 0.38756 0.39633 0.39732 Eigenvalues --- 0.40665 0.40968 0.42407 0.43189 0.49031 Eigenvalues --- 0.54655 0.61881 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 -0.64183 -0.58325 0.19132 0.16300 0.15275 R2 D33 D35 D3 D20 1 -0.12819 -0.12087 0.11236 0.10166 -0.09907 RFO step: Lambda0=3.222044424D-08 Lambda=-5.45838833D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00185435 RMS(Int)= 0.00000228 Iteration 2 RMS(Cart)= 0.00000214 RMS(Int)= 0.00000115 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61184 -0.00035 0.00000 -0.00054 -0.00054 2.61130 R2 2.64029 0.00041 0.00000 0.00057 0.00057 2.64086 R3 2.08207 0.00000 0.00000 0.00011 0.00011 2.08218 R4 4.00584 -0.00002 0.00000 -0.00066 -0.00065 4.00518 R5 2.07647 -0.00002 0.00000 0.00013 0.00013 2.07660 R6 2.08140 -0.00039 0.00000 -0.00118 -0.00118 2.08021 R7 2.08221 -0.00002 0.00000 0.00001 0.00001 2.08222 R8 2.61196 -0.00022 0.00000 -0.00061 -0.00061 2.61135 R9 2.07910 0.00001 0.00000 0.00002 0.00002 2.07912 R10 2.07803 0.00001 0.00000 -0.00005 -0.00005 2.07799 R11 2.61222 0.00075 0.00000 0.00096 0.00096 2.61318 R12 2.07903 0.00008 0.00000 0.00007 0.00007 2.07910 R13 2.07801 0.00004 0.00000 -0.00003 -0.00003 2.07799 R14 4.00301 -0.00006 0.00000 0.00226 0.00226 4.00527 R15 3.94895 0.00014 0.00000 0.01103 0.01103 3.95998 R16 2.07657 0.00002 0.00000 0.00002 0.00002 2.07658 R17 2.08031 -0.00004 0.00000 -0.00021 -0.00021 2.08010 A1 2.11402 0.00006 0.00000 0.00110 0.00110 2.11512 A2 2.08969 -0.00018 0.00000 -0.00149 -0.00149 2.08819 A3 2.06598 0.00011 0.00000 0.00033 0.00033 2.06631 A4 1.73223 0.00009 0.00000 0.00160 0.00159 1.73382 A5 2.09569 -0.00003 0.00000 -0.00129 -0.00129 2.09440 A6 2.11614 -0.00005 0.00000 0.00005 0.00005 2.11618 A7 1.77325 0.00000 0.00000 0.00069 0.00070 1.77395 A8 1.55081 -0.00001 0.00000 0.00012 0.00013 1.55094 A9 2.00231 0.00005 0.00000 0.00031 0.00031 2.00262 A10 2.06624 0.00008 0.00000 0.00000 0.00000 2.06623 A11 2.11457 -0.00004 0.00000 0.00072 0.00072 2.11529 A12 2.08863 -0.00004 0.00000 -0.00054 -0.00054 2.08809 A13 1.57269 0.00006 0.00000 0.00090 0.00090 1.57359 A14 1.58590 0.00004 0.00000 -0.00004 -0.00004 1.58586 A15 1.91832 -0.00008 0.00000 0.00049 0.00049 1.91881 A16 2.01201 -0.00001 0.00000 -0.00008 -0.00008 2.01193 A17 2.09495 0.00000 0.00000 -0.00062 -0.00062 2.09433 A18 2.09449 0.00001 0.00000 0.00012 0.00012 2.09461 A19 2.09413 0.00001 0.00000 0.00015 0.00015 2.09428 A20 2.09397 0.00005 0.00000 0.00064 0.00064 2.09461 A21 1.91883 -0.00006 0.00000 0.00018 0.00018 1.91901 A22 2.01188 -0.00003 0.00000 0.00001 0.00001 2.01189 A23 1.57397 0.00004 0.00000 -0.00017 -0.00017 1.57380 A24 1.58765 -0.00005 0.00000 -0.00197 -0.00197 1.58568 A25 1.91269 0.00009 0.00000 -0.00210 -0.00210 1.91059 A26 1.73310 0.00011 0.00000 0.00071 0.00071 1.73381 A27 2.09373 0.00005 0.00000 0.00058 0.00058 2.09431 A28 2.11600 -0.00008 0.00000 0.00038 0.00038 2.11638 A29 1.77505 -0.00009 0.00000 -0.00087 -0.00087 1.77418 A30 1.55276 -0.00005 0.00000 -0.00183 -0.00183 1.55093 A31 2.00265 0.00004 0.00000 -0.00022 -0.00022 2.00243 A32 1.91138 0.00000 0.00000 -0.00122 -0.00122 1.91016 D1 -1.04483 0.00000 0.00000 0.00161 0.00161 -1.04322 D2 -2.95163 -0.00005 0.00000 0.00018 0.00018 -2.95145 D3 0.60116 0.00003 0.00000 0.00275 0.00276 0.60392 D4 1.91805 0.00002 0.00000 0.00126 0.00126 1.91931 D5 0.01125 -0.00003 0.00000 -0.00017 -0.00017 0.01108 D6 -2.71914 0.00005 0.00000 0.00241 0.00241 -2.71674 D7 2.96385 0.00001 0.00000 0.00123 0.00124 2.96509 D8 0.00027 -0.00001 0.00000 0.00016 0.00016 0.00044 D9 -0.00139 0.00002 0.00000 0.00176 0.00177 0.00037 D10 -2.96497 0.00000 0.00000 0.00069 0.00069 -2.96428 D11 3.04060 -0.00002 0.00000 -0.00331 -0.00331 3.03728 D12 -1.23049 -0.00003 0.00000 -0.00338 -0.00338 -1.23387 D13 0.90767 -0.00002 0.00000 -0.00314 -0.00314 0.90453 D14 -1.08735 -0.00003 0.00000 -0.00390 -0.00390 -1.09125 D15 0.92475 -0.00004 0.00000 -0.00397 -0.00397 0.92078 D16 3.06291 -0.00003 0.00000 -0.00373 -0.00373 3.05918 D17 0.92015 0.00002 0.00000 -0.00351 -0.00351 0.91664 D18 2.93225 0.00001 0.00000 -0.00358 -0.00358 2.92867 D19 -1.21278 0.00002 0.00000 -0.00333 -0.00334 -1.21611 D20 -0.53878 -0.00003 0.00000 -0.00279 -0.00279 -0.54156 D21 1.20886 0.00007 0.00000 -0.00084 -0.00084 1.20802 D22 2.99349 0.00006 0.00000 0.00001 0.00002 2.99350 D23 1.04466 0.00001 0.00000 -0.00208 -0.00208 1.04259 D24 2.95350 0.00000 0.00000 -0.00244 -0.00244 2.95106 D25 -0.60416 0.00003 0.00000 -0.00042 -0.00042 -0.60458 D26 -1.91666 -0.00002 0.00000 -0.00322 -0.00322 -1.91988 D27 -0.00783 -0.00004 0.00000 -0.00358 -0.00358 -0.01141 D28 2.71770 -0.00001 0.00000 -0.00156 -0.00156 2.71614 D29 1.78438 -0.00001 0.00000 0.00140 0.00140 1.78578 D30 -1.80411 0.00005 0.00000 0.00345 0.00345 -1.80066 D31 -0.00129 -0.00002 0.00000 0.00141 0.00142 0.00012 D32 0.00025 -0.00002 0.00000 0.00024 0.00024 0.00049 D33 2.69494 0.00004 0.00000 0.00229 0.00229 2.69723 D34 -1.78542 -0.00004 0.00000 0.00026 0.00026 -1.78517 D35 -2.69827 -0.00001 0.00000 0.00175 0.00175 -2.69652 D36 -0.00357 0.00005 0.00000 0.00380 0.00380 0.00022 D37 1.79925 -0.00002 0.00000 0.00176 0.00176 1.80101 D38 -0.90522 0.00005 0.00000 0.00068 0.00068 -0.90454 D39 -3.05927 -0.00001 0.00000 0.00009 0.00009 -3.05917 D40 1.21551 -0.00003 0.00000 0.00079 0.00079 1.21630 D41 -3.03792 0.00004 0.00000 0.00054 0.00054 -3.03737 D42 1.09122 -0.00003 0.00000 -0.00004 -0.00004 1.09118 D43 -0.91719 -0.00005 0.00000 0.00065 0.00065 -0.91653 D44 1.23326 0.00007 0.00000 0.00056 0.00056 1.23382 D45 -0.92078 0.00000 0.00000 -0.00003 -0.00003 -0.92081 D46 -2.92919 -0.00002 0.00000 0.00067 0.00067 -2.92852 D47 -0.00271 0.00002 0.00000 0.00293 0.00293 0.00022 D48 0.54287 -0.00002 0.00000 -0.00139 -0.00139 0.54149 D49 -1.20697 -0.00010 0.00000 -0.00113 -0.00113 -1.20809 D50 -2.99453 0.00002 0.00000 0.00071 0.00071 -2.99382 Item Value Threshold Converged? Maximum Force 0.000753 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.007375 0.001800 NO RMS Displacement 0.001854 0.001200 NO Predicted change in Energy=-2.712988D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600418 -3.209475 0.456352 2 6 0 -1.285114 -3.617261 0.341605 3 6 0 -2.941684 -1.854360 0.443561 4 1 0 -3.409711 -3.954205 0.389404 5 1 0 -4.006920 -1.583120 0.367379 6 6 0 -0.827373 -2.774666 -1.548521 7 1 0 0.224349 -3.075787 -1.431504 8 1 0 -1.472987 -3.509427 -2.050999 9 6 0 -1.165261 -1.433808 -1.561416 10 1 0 -0.382253 -0.668257 -1.455118 11 1 0 -2.079771 -1.101955 -2.073973 12 1 0 -1.051304 -4.677834 0.174049 13 1 0 -0.464378 -3.027992 0.778545 14 6 0 -1.976067 -0.874227 0.315210 15 1 0 -2.271999 0.167272 0.127478 16 1 0 -0.976085 -0.995993 0.758872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381839 0.000000 3 C 1.397485 2.421248 0.000000 4 H 1.101844 2.151680 2.152053 0.000000 5 H 2.152021 3.398032 1.101863 2.445238 0.000000 6 C 2.711505 2.119451 3.047239 3.437344 3.898714 7 H 3.400174 2.390730 3.877051 4.158571 4.834012 8 H 2.765480 2.402390 3.334539 3.147108 3.997502 9 C 3.046975 2.898849 2.711545 3.898160 3.437669 10 H 3.877081 3.569314 3.400369 4.833758 4.158927 11 H 3.333955 3.576766 2.765318 3.996535 3.147319 12 H 2.153028 1.098889 3.408545 2.476308 4.283725 13 H 2.167813 1.100801 2.761644 3.111959 3.847898 14 C 2.421388 2.828843 1.381865 3.398103 2.151653 15 H 3.408583 3.916948 2.152994 4.283639 2.476161 16 H 2.762151 2.672201 2.167901 3.848384 3.111904 6 7 8 9 10 6 C 0.000000 7 H 1.100222 0.000000 8 H 1.099624 1.858162 0.000000 9 C 1.382836 2.154992 2.154665 0.000000 10 H 2.154951 2.482887 3.101132 1.100213 0.000000 11 H 2.154660 3.101249 2.482868 1.099622 1.858129 12 H 2.576711 2.602238 2.548299 3.680833 4.379329 13 H 2.368792 2.315372 3.042267 2.916861 3.250284 14 C 2.899079 3.569273 3.577194 2.119496 2.390968 15 H 3.681157 4.379454 4.347677 2.576953 2.602664 16 H 2.917166 3.250282 3.802583 2.368798 2.315556 11 12 13 14 15 11 H 0.000000 12 H 4.347212 0.000000 13 H 3.802101 1.852532 0.000000 14 C 2.402250 3.916956 2.671814 0.000000 15 H 2.548387 4.996731 3.728418 1.098881 0.000000 16 H 3.042098 3.728757 2.095532 1.100740 1.852360 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 -1.254489 0.699821 0.286679 2 6 0 -0.382601 1.414664 -0.512253 3 6 0 -1.255803 -0.697663 0.286518 4 1 0 -1.841942 1.224194 1.057387 5 1 0 -1.844562 -1.221043 1.056932 6 6 0 1.456778 0.690278 0.251960 7 1 0 2.001654 1.239750 -0.530138 8 1 0 1.302269 1.240542 1.191381 9 6 0 1.455519 -0.692557 0.252113 10 1 0 1.999792 -1.243136 -0.529615 11 1 0 1.299802 -1.242325 1.191621 12 1 0 -0.270250 2.498523 -0.370186 13 1 0 -0.088511 1.047521 -1.507482 14 6 0 -0.384986 -1.414178 -0.512128 15 1 0 -0.274659 -2.498206 -0.369824 16 1 0 -0.090098 -1.048010 -1.507412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760676 3.8579330 2.4537602 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1961042979 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654675292 A.U. after 11 cycles Convg = 0.6255D-08 -V/T = 1.0052 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060687 -0.000024245 0.000004894 2 6 -0.000024553 0.000000408 0.000056145 3 6 0.000015406 0.000076386 -0.000020637 4 1 -0.000000896 0.000000130 0.000002498 5 1 0.000006535 -0.000001338 -0.000011428 6 6 0.000020988 0.000000889 -0.000028914 7 1 0.000001399 0.000006031 -0.000004366 8 1 -0.000013223 -0.000007815 0.000014112 9 6 0.000020298 0.000015456 -0.000056602 10 1 0.000001581 0.000002949 0.000018936 11 1 -0.000015033 -0.000000468 0.000002848 12 1 0.000000165 0.000005167 -0.000006713 13 1 -0.000023502 -0.000003952 -0.000015499 14 6 -0.000057402 -0.000039988 0.000067933 15 1 -0.000005610 0.000004287 -0.000015574 16 1 0.000013159 -0.000033899 -0.000007635 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076386 RMS 0.000026228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064821 RMS 0.000011221 Search for a saddle point. Step number 38 out of a maximum of 100 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 13 19 20 23 24 25 26 28 29 30 32 33 34 36 37 38 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 ITU= 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 0 Eigenvalues --- -0.10362 0.00131 0.00632 0.00745 0.01131 Eigenvalues --- 0.01246 0.01633 0.01987 0.02354 0.02751 Eigenvalues --- 0.02853 0.03219 0.03319 0.03589 0.04221 Eigenvalues --- 0.04412 0.04730 0.04891 0.05347 0.05630 Eigenvalues --- 0.06734 0.07000 0.07981 0.08784 0.08917 Eigenvalues --- 0.09596 0.10717 0.18242 0.32671 0.33181 Eigenvalues --- 0.37826 0.38610 0.38756 0.39637 0.39735 Eigenvalues --- 0.40665 0.40968 0.42406 0.43276 0.49085 Eigenvalues --- 0.54958 0.61932 Eigenvectors required to have negative eigenvalues: R14 R4 R11 R8 R1 1 0.64332 0.57787 -0.19064 -0.16364 -0.15330 D33 R2 D35 D25 D28 1 0.13027 0.12944 -0.10786 0.10060 0.09788 RFO step: Lambda0=3.447846948D-08 Lambda=-8.39861163D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00023891 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61130 -0.00004 0.00000 0.00004 0.00004 2.61133 R2 2.64086 0.00003 0.00000 0.00003 0.00003 2.64089 R3 2.08218 0.00000 0.00000 -0.00001 -0.00001 2.08217 R4 4.00518 0.00003 0.00000 -0.00028 -0.00027 4.00491 R5 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R6 2.08021 -0.00003 0.00000 -0.00006 -0.00006 2.08015 R7 2.08222 -0.00001 0.00000 -0.00003 -0.00003 2.08219 R8 2.61135 -0.00006 0.00000 -0.00001 -0.00001 2.61133 R9 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R10 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 R11 2.61318 0.00001 0.00000 0.00016 0.00016 2.61334 R12 2.07910 0.00001 0.00000 0.00000 0.00000 2.07910 R13 2.07799 0.00001 0.00000 0.00002 0.00002 2.07800 R14 4.00527 0.00002 0.00000 -0.00042 -0.00042 4.00484 R15 3.95998 -0.00001 0.00000 -0.00144 -0.00144 3.95854 R16 2.07658 0.00001 0.00000 0.00001 0.00001 2.07659 R17 2.08010 0.00001 0.00000 -0.00001 -0.00001 2.08009 A1 2.11512 0.00001 0.00000 -0.00008 -0.00008 2.11504 A2 2.08819 0.00000 0.00000 0.00004 0.00004 2.08823 A3 2.06631 -0.00001 0.00000 0.00004 0.00004 2.06635 A4 1.73382 -0.00001 0.00000 -0.00013 -0.00013 1.73370 A5 2.09440 0.00000 0.00000 0.00004 0.00004 2.09444 A6 2.11618 0.00000 0.00000 -0.00006 -0.00006 2.11612 A7 1.77395 0.00000 0.00000 0.00002 0.00002 1.77397 A8 1.55094 0.00001 0.00000 0.00007 0.00007 1.55101 A9 2.00262 0.00000 0.00000 0.00004 0.00004 2.00266 A10 2.06623 0.00000 0.00000 0.00007 0.00007 2.06631 A11 2.11529 -0.00001 0.00000 -0.00015 -0.00015 2.11514 A12 2.08809 0.00000 0.00000 0.00007 0.00007 2.08816 A13 1.57359 0.00000 0.00000 0.00023 0.00023 1.57382 A14 1.58586 -0.00001 0.00000 -0.00006 -0.00006 1.58580 A15 1.91881 0.00000 0.00000 0.00001 0.00001 1.91882 A16 2.01193 0.00000 0.00000 0.00006 0.00006 2.01199 A17 2.09433 0.00000 0.00000 -0.00006 -0.00006 2.09427 A18 2.09461 0.00000 0.00000 -0.00007 -0.00007 2.09454 A19 2.09428 0.00000 0.00000 -0.00001 -0.00001 2.09427 A20 2.09461 0.00000 0.00000 -0.00006 -0.00006 2.09454 A21 1.91901 -0.00001 0.00000 -0.00012 -0.00012 1.91889 A22 2.01189 0.00000 0.00000 0.00010 0.00010 2.01199 A23 1.57380 0.00000 0.00000 0.00003 0.00003 1.57383 A24 1.58568 -0.00001 0.00000 0.00005 0.00005 1.58573 A25 1.91059 0.00000 0.00000 0.00018 0.00018 1.91077 A26 1.73381 0.00000 0.00000 -0.00005 -0.00005 1.73376 A27 2.09431 0.00000 0.00000 0.00003 0.00003 2.09434 A28 2.11638 0.00000 0.00000 -0.00016 -0.00016 2.11621 A29 1.77418 -0.00001 0.00000 -0.00018 -0.00018 1.77401 A30 1.55093 0.00000 0.00000 0.00017 0.00017 1.55110 A31 2.00243 0.00001 0.00000 0.00016 0.00016 2.00259 A32 1.91016 0.00000 0.00000 0.00032 0.00032 1.91049 D1 -1.04322 0.00000 0.00000 -0.00002 -0.00002 -1.04324 D2 -2.95145 0.00001 0.00000 0.00003 0.00003 -2.95143 D3 0.60392 0.00000 0.00000 -0.00003 -0.00003 0.60389 D4 1.91931 0.00000 0.00000 0.00001 0.00001 1.91932 D5 0.01108 0.00000 0.00000 0.00006 0.00006 0.01114 D6 -2.71674 0.00000 0.00000 0.00000 0.00000 -2.71673 D7 2.96509 0.00000 0.00000 -0.00027 -0.00027 2.96482 D8 0.00044 0.00000 0.00000 -0.00024 -0.00024 0.00020 D9 0.00037 0.00000 0.00000 -0.00030 -0.00030 0.00007 D10 -2.96428 0.00000 0.00000 -0.00027 -0.00027 -2.96455 D11 3.03728 0.00000 0.00000 0.00034 0.00034 3.03762 D12 -1.23387 0.00000 0.00000 0.00041 0.00041 -1.23346 D13 0.90453 0.00000 0.00000 0.00031 0.00031 0.90484 D14 -1.09125 0.00000 0.00000 0.00034 0.00034 -1.09091 D15 0.92078 0.00000 0.00000 0.00041 0.00041 0.92119 D16 3.05918 0.00000 0.00000 0.00031 0.00031 3.05949 D17 0.91664 0.00000 0.00000 0.00040 0.00040 0.91704 D18 2.92867 0.00000 0.00000 0.00047 0.00047 2.92914 D19 -1.21611 0.00000 0.00000 0.00036 0.00036 -1.21575 D20 -0.54156 0.00001 0.00000 0.00016 0.00016 -0.54140 D21 1.20802 0.00000 0.00000 0.00005 0.00005 1.20807 D22 2.99350 0.00000 0.00000 0.00010 0.00010 2.99361 D23 1.04259 0.00001 0.00000 0.00037 0.00037 1.04296 D24 2.95106 0.00000 0.00000 0.00014 0.00014 2.95120 D25 -0.60458 0.00001 0.00000 0.00024 0.00024 -0.60434 D26 -1.91988 0.00001 0.00000 0.00041 0.00041 -1.91947 D27 -0.01141 0.00000 0.00000 0.00017 0.00017 -0.01123 D28 2.71614 0.00001 0.00000 0.00028 0.00028 2.71641 D29 1.78578 -0.00001 0.00000 -0.00022 -0.00022 1.78556 D30 -1.80066 0.00001 0.00000 -0.00012 -0.00012 -1.80079 D31 0.00012 -0.00001 0.00000 -0.00018 -0.00018 -0.00006 D32 0.00049 -0.00001 0.00000 -0.00049 -0.00049 0.00001 D33 2.69723 0.00001 0.00000 -0.00039 -0.00039 2.69685 D34 -1.78517 -0.00001 0.00000 -0.00044 -0.00044 -1.78561 D35 -2.69652 -0.00002 0.00000 -0.00033 -0.00033 -2.69685 D36 0.00022 0.00000 0.00000 -0.00023 -0.00023 -0.00001 D37 1.80101 -0.00001 0.00000 -0.00028 -0.00028 1.80073 D38 -0.90454 0.00000 0.00000 -0.00012 -0.00012 -0.90465 D39 -3.05917 0.00000 0.00000 -0.00007 -0.00007 -3.05924 D40 1.21630 -0.00001 0.00000 -0.00025 -0.00025 1.21604 D41 -3.03737 0.00000 0.00000 -0.00009 -0.00009 -3.03747 D42 1.09118 0.00000 0.00000 -0.00005 -0.00005 1.09113 D43 -0.91653 0.00000 0.00000 -0.00023 -0.00023 -0.91677 D44 1.23382 0.00000 0.00000 -0.00019 -0.00019 1.23363 D45 -0.92081 0.00000 0.00000 -0.00015 -0.00015 -0.92096 D46 -2.92852 -0.00001 0.00000 -0.00033 -0.00033 -2.92886 D47 0.00022 0.00000 0.00000 -0.00027 -0.00027 -0.00006 D48 0.54149 0.00000 0.00000 0.00012 0.00012 0.54160 D49 -1.20809 -0.00001 0.00000 0.00008 0.00008 -1.20801 D50 -2.99382 0.00001 0.00000 0.00019 0.00019 -2.99363 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001104 0.001800 YES RMS Displacement 0.000239 0.001200 YES Predicted change in Energy=-2.475329D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,6) 2.1195 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,5) 1.1019 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3819 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.1002 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0996 -DE/DX = 0.0 ! ! R11 R(6,9) 1.3828 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R14 R(9,14) 2.1195 -DE/DX = 0.0 ! ! R15 R(13,16) 2.0955 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1007 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1874 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.6446 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.3908 -DE/DX = 0.0 ! ! A4 A(1,2,6) 99.3408 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.0001 -DE/DX = 0.0 ! ! A6 A(1,2,13) 121.2484 -DE/DX = 0.0 ! ! A7 A(6,2,12) 101.6399 -DE/DX = 0.0 ! ! A8 A(6,2,13) 88.8622 -DE/DX = 0.0 ! ! A9 A(12,2,13) 114.7418 -DE/DX = 0.0 ! ! A10 A(1,3,5) 118.3865 -DE/DX = 0.0 ! ! A11 A(1,3,14) 121.1973 -DE/DX = 0.0 ! ! A12 A(5,3,14) 119.6386 -DE/DX = 0.0 ! ! A13 A(2,6,7) 90.1601 -DE/DX = 0.0 ! ! A14 A(2,6,8) 90.8633 -DE/DX = 0.0 ! ! A15 A(2,6,9) 109.9396 -DE/DX = 0.0 ! ! A16 A(7,6,8) 115.275 -DE/DX = 0.0 ! ! A17 A(7,6,9) 119.9965 -DE/DX = 0.0 ! ! A18 A(8,6,9) 120.0125 -DE/DX = 0.0 ! ! A19 A(6,9,10) 119.9934 -DE/DX = 0.0 ! ! A20 A(6,9,11) 120.0121 -DE/DX = 0.0 ! ! A21 A(6,9,14) 109.9511 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.2726 -DE/DX = 0.0 ! ! A23 A(10,9,14) 90.172 -DE/DX = 0.0 ! ! A24 A(11,9,14) 90.8528 -DE/DX = 0.0 ! ! A25 A(2,13,16) 109.4686 -DE/DX = 0.0 ! ! A26 A(3,14,9) 99.34 -DE/DX = 0.0 ! ! A27 A(3,14,15) 119.9954 -DE/DX = 0.0 ! ! A28 A(3,14,16) 121.2595 -DE/DX = 0.0 ! ! A29 A(9,14,15) 101.6532 -DE/DX = 0.0 ! ! A30 A(9,14,16) 88.8618 -DE/DX = 0.0 ! ! A31 A(15,14,16) 114.7308 -DE/DX = 0.0 ! ! A32 A(13,16,14) 109.4443 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -59.7722 -DE/DX = 0.0 ! ! D2 D(3,1,2,12) -169.1059 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 34.602 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 109.9684 -DE/DX = 0.0 ! ! D5 D(4,1,2,12) 0.6347 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) -155.6575 -DE/DX = 0.0 ! ! D7 D(2,1,3,5) 169.8869 -DE/DX = 0.0 ! ! D8 D(2,1,3,14) 0.0251 -DE/DX = 0.0 ! ! D9 D(4,1,3,5) 0.0213 -DE/DX = 0.0 ! ! D10 D(4,1,3,14) -169.8406 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) 174.0236 -DE/DX = 0.0 ! ! D12 D(1,2,6,8) -70.6956 -DE/DX = 0.0 ! ! D13 D(1,2,6,9) 51.8257 -DE/DX = 0.0 ! ! D14 D(12,2,6,7) -62.5241 -DE/DX = 0.0 ! ! D15 D(12,2,6,8) 52.7567 -DE/DX = 0.0 ! ! D16 D(12,2,6,9) 175.278 -DE/DX = 0.0 ! ! D17 D(13,2,6,7) 52.5197 -DE/DX = 0.0 ! ! D18 D(13,2,6,8) 167.8005 -DE/DX = 0.0 ! ! D19 D(13,2,6,9) -69.6782 -DE/DX = 0.0 ! ! D20 D(1,2,13,16) -31.0293 -DE/DX = 0.0 ! ! D21 D(6,2,13,16) 69.2144 -DE/DX = 0.0 ! ! D22 D(12,2,13,16) 171.5151 -DE/DX = 0.0 ! ! D23 D(1,3,14,9) 59.7357 -DE/DX = 0.0 ! ! D24 D(1,3,14,15) 169.0833 -DE/DX = 0.0 ! ! D25 D(1,3,14,16) -34.6398 -DE/DX = 0.0 ! ! D26 D(5,3,14,9) -110.0012 -DE/DX = 0.0 ! ! D27 D(5,3,14,15) -0.6536 -DE/DX = 0.0 ! ! D28 D(5,3,14,16) 155.6233 -DE/DX = 0.0 ! ! D29 D(2,6,9,10) 102.3177 -DE/DX = 0.0 ! ! D30 D(2,6,9,11) -103.1705 -DE/DX = 0.0 ! ! D31 D(2,6,9,14) 0.007 -DE/DX = 0.0 ! ! D32 D(7,6,9,10) 0.0281 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 154.54 -DE/DX = 0.0 ! ! D34 D(7,6,9,14) -102.2825 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -154.4991 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 0.0127 -DE/DX = 0.0 ! ! D37 D(8,6,9,14) 103.1902 -DE/DX = 0.0 ! ! D38 D(6,9,14,3) -51.8263 -DE/DX = 0.0 ! ! D39 D(6,9,14,15) -175.2777 -DE/DX = 0.0 ! ! D40 D(6,9,14,16) 69.6888 -DE/DX = 0.0 ! ! D41 D(10,9,14,3) -174.0286 -DE/DX = 0.0 ! ! D42 D(10,9,14,15) 62.5199 -DE/DX = 0.0 ! ! D43 D(10,9,14,16) -52.5135 -DE/DX = 0.0 ! ! D44 D(11,9,14,3) 70.6928 -DE/DX = 0.0 ! ! D45 D(11,9,14,15) -52.7586 -DE/DX = 0.0 ! ! D46 D(11,9,14,16) -167.7921 -DE/DX = 0.0 ! ! D47 D(2,13,16,14) 0.0124 -DE/DX = 0.0 ! ! D48 D(3,14,16,13) 31.0249 -DE/DX = 0.0 ! ! D49 D(9,14,16,13) -69.2186 -DE/DX = 0.0 ! ! D50 D(15,14,16,13) -171.5331 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.600418 -3.209475 0.456352 2 6 0 -1.285114 -3.617261 0.341605 3 6 0 -2.941684 -1.854360 0.443561 4 1 0 -3.409711 -3.954205 0.389404 5 1 0 -4.006920 -1.583120 0.367379 6 6 0 -0.827373 -2.774666 -1.548521 7 1 0 0.224349 -3.075787 -1.431504 8 1 0 -1.472987 -3.509427 -2.050999 9 6 0 -1.165261 -1.433808 -1.561416 10 1 0 -0.382253 -0.668257 -1.455118 11 1 0 -2.079771 -1.101955 -2.073973 12 1 0 -1.051304 -4.677834 0.174049 13 1 0 -0.464378 -3.027992 0.778545 14 6 0 -1.976067 -0.874227 0.315210 15 1 0 -2.271999 0.167272 0.127478 16 1 0 -0.976085 -0.995993 0.758872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381839 0.000000 3 C 1.397485 2.421248 0.000000 4 H 1.101844 2.151680 2.152053 0.000000 5 H 2.152021 3.398032 1.101863 2.445238 0.000000 6 C 2.711505 2.119451 3.047239 3.437344 3.898714 7 H 3.400174 2.390730 3.877051 4.158571 4.834012 8 H 2.765480 2.402390 3.334539 3.147108 3.997502 9 C 3.046975 2.898849 2.711545 3.898160 3.437669 10 H 3.877081 3.569314 3.400369 4.833758 4.158927 11 H 3.333955 3.576766 2.765318 3.996535 3.147319 12 H 2.153028 1.098889 3.408545 2.476308 4.283725 13 H 2.167813 1.100801 2.761644 3.111959 3.847898 14 C 2.421388 2.828843 1.381865 3.398103 2.151653 15 H 3.408583 3.916948 2.152994 4.283639 2.476161 16 H 2.762151 2.672201 2.167901 3.848384 3.111904 6 7 8 9 10 6 C 0.000000 7 H 1.100222 0.000000 8 H 1.099624 1.858162 0.000000 9 C 1.382836 2.154992 2.154665 0.000000 10 H 2.154951 2.482887 3.101132 1.100213 0.000000 11 H 2.154660 3.101249 2.482868 1.099622 1.858129 12 H 2.576711 2.602238 2.548299 3.680833 4.379329 13 H 2.368792 2.315372 3.042267 2.916861 3.250284 14 C 2.899079 3.569273 3.577194 2.119496 2.390968 15 H 3.681157 4.379454 4.347677 2.576953 2.602664 16 H 2.917166 3.250282 3.802583 2.368798 2.315556 11 12 13 14 15 11 H 0.000000 12 H 4.347212 0.000000 13 H 3.802101 1.852532 0.000000 14 C 2.402250 3.916956 2.671814 0.000000 15 H 2.548387 4.996731 3.728418 1.098881 0.000000 16 H 3.042098 3.728757 2.095532 1.100740 1.852360 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 -1.254489 0.699821 0.286679 2 6 0 -0.382601 1.414664 -0.512253 3 6 0 -1.255803 -0.697663 0.286518 4 1 0 -1.841942 1.224194 1.057387 5 1 0 -1.844562 -1.221043 1.056932 6 6 0 1.456778 0.690278 0.251960 7 1 0 2.001654 1.239750 -0.530138 8 1 0 1.302269 1.240542 1.191381 9 6 0 1.455519 -0.692557 0.252113 10 1 0 1.999792 -1.243136 -0.529615 11 1 0 1.299802 -1.242325 1.191621 12 1 0 -0.270250 2.498523 -0.370186 13 1 0 -0.088511 1.047521 -1.507482 14 6 0 -0.384986 -1.414178 -0.512128 15 1 0 -0.274659 -2.498206 -0.369824 16 1 0 -0.090098 -1.048010 -1.507412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760676 3.8579330 2.4537602 ********************************************************************** 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 -- -1.36471 -1.17083 -1.10553 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61836 -0.58399 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49732 -0.46890 -0.45567 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02313 0.03379 0.10686 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20738 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165098 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169145 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165104 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878560 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212143 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895378 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891991 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212141 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895380 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891997 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897612 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890065 0.000000 0.000000 0.000000 14 C 0.000000 4.169142 0.000000 0.000000 15 H 0.000000 0.000000 0.897633 0.000000 16 H 0.000000 0.000000 0.000000 0.890072 Mulliken atomic charges: 1 1 C -0.165098 2 C -0.169145 3 C -0.165104 4 H 0.121462 5 H 0.121440 6 C -0.212143 7 H 0.104622 8 H 0.108009 9 C -0.212141 10 H 0.104620 11 H 0.108003 12 H 0.102388 13 H 0.109935 14 C -0.169142 15 H 0.102367 16 H 0.109928 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043636 2 C 0.043177 3 C -0.043664 6 C 0.000488 9 C 0.000481 14 C 0.043154 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5457 Y= -0.0004 Z= -0.1267 Tot= 0.5602 N-N= 1.421961042979D+02 E-N=-2.403599993670D+02 KE=-2.140078576940D+01 1|1|UNPC-CHWS-LAP87|FTS|RAM1|ZDO|C6H10|NY210|29-Oct-2012|0||# opt=(cal cfc,ts,noeigen) freq am1 geom=connectivity||ts_guess||0,1|C,-2.6004177 997,-3.2094748069,0.4563519295|C,-1.2851142598,-3.617261121,0.34160531 99|C,-2.9416843677,-1.8543597089,0.4435612567|H,-3.4097105569,-3.95420 48869,0.3894037829|H,-4.0069196237,-1.5831198799,0.3673787342|C,-0.827 3733374,-2.774666256,-1.548521288|H,0.224349352,-3.0757873786,-1.43150 39584|H,-1.4729868704,-3.5094272148,-2.0509986398|C,-1.1652606699,-1.4 338077465,-1.5614157536|H,-0.3822530614,-0.6682570554,-1.4551182422|H, -2.0797708386,-1.1019554885,-2.0739726018|H,-1.0513038239,-4.677833868 9,0.1740489237|H,-0.4643775039,-3.0279920787,0.7785449594|C,-1.9760672 754,-0.8742266437,0.3152097517|H,-2.2719993175,0.167272151,0.127477650 5|H,-0.9760847805,-0.9959925784,0.7588721683||Version=EM64W-G09RevC.01 |State=1-A|HF=0.1116547|RMSD=6.255e-009|RMSF=2.623e-005|Dipole=0.17463 61,0.0427205,-0.1275024|PG=C01 [X(C6H10)]||@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 2 minutes 41.0 seconds. File lengths (MBytes): RWF= 7 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 14:29:39 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: \\ic.ac.uk\homes\ny210\Desktop\Module 3\cycloaddition\ts_guess.chk -------- ts_guess -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. C,0,-2.6004177997,-3.2094748069,0.4563519295 C,0,-1.2851142598,-3.617261121,0.3416053199 C,0,-2.9416843677,-1.8543597089,0.4435612567 H,0,-3.4097105569,-3.9542048869,0.3894037829 H,0,-4.0069196237,-1.5831198799,0.3673787342 C,0,-0.8273733374,-2.774666256,-1.548521288 H,0,0.224349352,-3.0757873786,-1.4315039584 H,0,-1.4729868704,-3.5094272148,-2.0509986398 C,0,-1.1652606699,-1.4338077465,-1.5614157536 H,0,-0.3822530614,-0.6682570554,-1.4551182422 H,0,-2.0797708386,-1.1019554885,-2.0739726018 H,0,-1.0513038239,-4.6778338689,0.1740489237 H,0,-0.4643775039,-3.0279920787,0.7785449594 C,0,-1.9760672754,-0.8742266437,0.3152097517 H,0,-2.2719993175,0.167272151,0.1274776505 H,0,-0.9760847805,-0.9959925784,0.7588721683 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3975 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.1018 calculate D2E/DX2 analytically ! ! R4 R(2,6) 2.1195 calculate D2E/DX2 analytically ! ! R5 R(2,12) 1.0989 calculate D2E/DX2 analytically ! ! R6 R(2,13) 1.1008 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.1019 calculate D2E/DX2 analytically ! ! R8 R(3,14) 1.3819 calculate D2E/DX2 analytically ! ! R9 R(6,7) 1.1002 calculate D2E/DX2 analytically ! ! R10 R(6,8) 1.0996 calculate D2E/DX2 analytically ! ! R11 R(6,9) 1.3828 calculate D2E/DX2 analytically ! ! R12 R(9,10) 1.1002 calculate D2E/DX2 analytically ! ! R13 R(9,11) 1.0996 calculate D2E/DX2 analytically ! ! R14 R(9,14) 2.1195 calculate D2E/DX2 analytically ! ! R15 R(13,16) 2.0955 calculate D2E/DX2 analytically ! ! R16 R(14,15) 1.0989 calculate D2E/DX2 analytically ! ! R17 R(14,16) 1.1007 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 121.1874 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.6446 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 118.3908 calculate D2E/DX2 analytically ! ! A4 A(1,2,6) 99.3408 calculate D2E/DX2 analytically ! ! A5 A(1,2,12) 120.0001 calculate D2E/DX2 analytically ! ! A6 A(1,2,13) 121.2484 calculate D2E/DX2 analytically ! ! A7 A(6,2,12) 101.6399 calculate D2E/DX2 analytically ! ! A8 A(6,2,13) 88.8622 calculate D2E/DX2 analytically ! ! A9 A(12,2,13) 114.7418 calculate D2E/DX2 analytically ! ! A10 A(1,3,5) 118.3865 calculate D2E/DX2 analytically ! ! A11 A(1,3,14) 121.1973 calculate D2E/DX2 analytically ! ! A12 A(5,3,14) 119.6386 calculate D2E/DX2 analytically ! ! A13 A(2,6,7) 90.1601 calculate D2E/DX2 analytically ! ! A14 A(2,6,8) 90.8633 calculate D2E/DX2 analytically ! ! A15 A(2,6,9) 109.9396 calculate D2E/DX2 analytically ! ! A16 A(7,6,8) 115.275 calculate D2E/DX2 analytically ! ! A17 A(7,6,9) 119.9965 calculate D2E/DX2 analytically ! ! A18 A(8,6,9) 120.0125 calculate D2E/DX2 analytically ! ! A19 A(6,9,10) 119.9934 calculate D2E/DX2 analytically ! ! A20 A(6,9,11) 120.0121 calculate D2E/DX2 analytically ! ! A21 A(6,9,14) 109.9511 calculate D2E/DX2 analytically ! ! A22 A(10,9,11) 115.2726 calculate D2E/DX2 analytically ! ! A23 A(10,9,14) 90.172 calculate D2E/DX2 analytically ! ! A24 A(11,9,14) 90.8528 calculate D2E/DX2 analytically ! ! A25 A(2,13,16) 109.4686 calculate D2E/DX2 analytically ! ! A26 A(3,14,9) 99.34 calculate D2E/DX2 analytically ! ! A27 A(3,14,15) 119.9954 calculate D2E/DX2 analytically ! ! A28 A(3,14,16) 121.2595 calculate D2E/DX2 analytically ! ! A29 A(9,14,15) 101.6532 calculate D2E/DX2 analytically ! ! A30 A(9,14,16) 88.8618 calculate D2E/DX2 analytically ! ! A31 A(15,14,16) 114.7308 calculate D2E/DX2 analytically ! ! A32 A(13,16,14) 109.4443 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,6) -59.7722 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,12) -169.1059 calculate D2E/DX2 analytically ! ! D3 D(3,1,2,13) 34.602 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 109.9684 calculate D2E/DX2 analytically ! ! D5 D(4,1,2,12) 0.6347 calculate D2E/DX2 analytically ! ! D6 D(4,1,2,13) -155.6575 calculate D2E/DX2 analytically ! ! D7 D(2,1,3,5) 169.8869 calculate D2E/DX2 analytically ! ! D8 D(2,1,3,14) 0.0251 calculate D2E/DX2 analytically ! ! D9 D(4,1,3,5) 0.0213 calculate D2E/DX2 analytically ! ! D10 D(4,1,3,14) -169.8406 calculate D2E/DX2 analytically ! ! D11 D(1,2,6,7) 174.0236 calculate D2E/DX2 analytically ! ! D12 D(1,2,6,8) -70.6956 calculate D2E/DX2 analytically ! ! D13 D(1,2,6,9) 51.8257 calculate D2E/DX2 analytically ! ! D14 D(12,2,6,7) -62.5241 calculate D2E/DX2 analytically ! ! D15 D(12,2,6,8) 52.7567 calculate D2E/DX2 analytically ! ! D16 D(12,2,6,9) 175.278 calculate D2E/DX2 analytically ! ! D17 D(13,2,6,7) 52.5197 calculate D2E/DX2 analytically ! ! D18 D(13,2,6,8) 167.8005 calculate D2E/DX2 analytically ! ! D19 D(13,2,6,9) -69.6782 calculate D2E/DX2 analytically ! ! D20 D(1,2,13,16) -31.0293 calculate D2E/DX2 analytically ! ! D21 D(6,2,13,16) 69.2144 calculate D2E/DX2 analytically ! ! D22 D(12,2,13,16) 171.5151 calculate D2E/DX2 analytically ! ! D23 D(1,3,14,9) 59.7357 calculate D2E/DX2 analytically ! ! D24 D(1,3,14,15) 169.0833 calculate D2E/DX2 analytically ! ! D25 D(1,3,14,16) -34.6398 calculate D2E/DX2 analytically ! ! D26 D(5,3,14,9) -110.0012 calculate D2E/DX2 analytically ! ! D27 D(5,3,14,15) -0.6536 calculate D2E/DX2 analytically ! ! D28 D(5,3,14,16) 155.6233 calculate D2E/DX2 analytically ! ! D29 D(2,6,9,10) 102.3177 calculate D2E/DX2 analytically ! ! D30 D(2,6,9,11) -103.1705 calculate D2E/DX2 analytically ! ! D31 D(2,6,9,14) 0.007 calculate D2E/DX2 analytically ! ! D32 D(7,6,9,10) 0.0281 calculate D2E/DX2 analytically ! ! D33 D(7,6,9,11) 154.54 calculate D2E/DX2 analytically ! ! D34 D(7,6,9,14) -102.2825 calculate D2E/DX2 analytically ! ! D35 D(8,6,9,10) -154.4991 calculate D2E/DX2 analytically ! ! D36 D(8,6,9,11) 0.0127 calculate D2E/DX2 analytically ! ! D37 D(8,6,9,14) 103.1902 calculate D2E/DX2 analytically ! ! D38 D(6,9,14,3) -51.8263 calculate D2E/DX2 analytically ! ! D39 D(6,9,14,15) -175.2777 calculate D2E/DX2 analytically ! ! D40 D(6,9,14,16) 69.6888 calculate D2E/DX2 analytically ! ! D41 D(10,9,14,3) -174.0286 calculate D2E/DX2 analytically ! ! D42 D(10,9,14,15) 62.5199 calculate D2E/DX2 analytically ! ! D43 D(10,9,14,16) -52.5135 calculate D2E/DX2 analytically ! ! D44 D(11,9,14,3) 70.6928 calculate D2E/DX2 analytically ! ! D45 D(11,9,14,15) -52.7586 calculate D2E/DX2 analytically ! ! D46 D(11,9,14,16) -167.7921 calculate D2E/DX2 analytically ! ! D47 D(2,13,16,14) 0.0124 calculate D2E/DX2 analytically ! ! D48 D(3,14,16,13) 31.0249 calculate D2E/DX2 analytically ! ! D49 D(9,14,16,13) -69.2186 calculate D2E/DX2 analytically ! ! D50 D(15,14,16,13) -171.5331 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 -2.600418 -3.209475 0.456352 2 6 0 -1.285114 -3.617261 0.341605 3 6 0 -2.941684 -1.854360 0.443561 4 1 0 -3.409711 -3.954205 0.389404 5 1 0 -4.006920 -1.583120 0.367379 6 6 0 -0.827373 -2.774666 -1.548521 7 1 0 0.224349 -3.075787 -1.431504 8 1 0 -1.472987 -3.509427 -2.050999 9 6 0 -1.165261 -1.433808 -1.561416 10 1 0 -0.382253 -0.668257 -1.455118 11 1 0 -2.079771 -1.101955 -2.073973 12 1 0 -1.051304 -4.677834 0.174049 13 1 0 -0.464378 -3.027992 0.778545 14 6 0 -1.976067 -0.874227 0.315210 15 1 0 -2.271999 0.167272 0.127478 16 1 0 -0.976085 -0.995993 0.758872 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381839 0.000000 3 C 1.397485 2.421248 0.000000 4 H 1.101844 2.151680 2.152053 0.000000 5 H 2.152021 3.398032 1.101863 2.445238 0.000000 6 C 2.711505 2.119451 3.047239 3.437344 3.898714 7 H 3.400174 2.390730 3.877051 4.158571 4.834012 8 H 2.765480 2.402390 3.334539 3.147108 3.997502 9 C 3.046975 2.898849 2.711545 3.898160 3.437669 10 H 3.877081 3.569314 3.400369 4.833758 4.158927 11 H 3.333955 3.576766 2.765318 3.996535 3.147319 12 H 2.153028 1.098889 3.408545 2.476308 4.283725 13 H 2.167813 1.100801 2.761644 3.111959 3.847898 14 C 2.421388 2.828843 1.381865 3.398103 2.151653 15 H 3.408583 3.916948 2.152994 4.283639 2.476161 16 H 2.762151 2.672201 2.167901 3.848384 3.111904 6 7 8 9 10 6 C 0.000000 7 H 1.100222 0.000000 8 H 1.099624 1.858162 0.000000 9 C 1.382836 2.154992 2.154665 0.000000 10 H 2.154951 2.482887 3.101132 1.100213 0.000000 11 H 2.154660 3.101249 2.482868 1.099622 1.858129 12 H 2.576711 2.602238 2.548299 3.680833 4.379329 13 H 2.368792 2.315372 3.042267 2.916861 3.250284 14 C 2.899079 3.569273 3.577194 2.119496 2.390968 15 H 3.681157 4.379454 4.347677 2.576953 2.602664 16 H 2.917166 3.250282 3.802583 2.368798 2.315556 11 12 13 14 15 11 H 0.000000 12 H 4.347212 0.000000 13 H 3.802101 1.852532 0.000000 14 C 2.402250 3.916956 2.671814 0.000000 15 H 2.548387 4.996731 3.728418 1.098881 0.000000 16 H 3.042098 3.728757 2.095532 1.100740 1.852360 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 -1.254489 0.699821 0.286679 2 6 0 -0.382601 1.414664 -0.512253 3 6 0 -1.255803 -0.697663 0.286518 4 1 0 -1.841942 1.224194 1.057387 5 1 0 -1.844562 -1.221043 1.056932 6 6 0 1.456778 0.690278 0.251960 7 1 0 2.001654 1.239750 -0.530138 8 1 0 1.302269 1.240542 1.191381 9 6 0 1.455519 -0.692557 0.252113 10 1 0 1.999792 -1.243136 -0.529615 11 1 0 1.299802 -1.242325 1.191621 12 1 0 -0.270250 2.498523 -0.370186 13 1 0 -0.088511 1.047521 -1.507482 14 6 0 -0.384986 -1.414178 -0.512128 15 1 0 -0.274659 -2.498206 -0.369824 16 1 0 -0.090098 -1.048010 -1.507412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.3760676 3.8579330 2.4537602 Standard basis: VSTO-6G (5D, 7F) There are 34 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Regular integral format. Two-electron integral symmetry is turned off. 34 basis functions, 204 primitive gaussians, 34 cartesian basis functions 17 alpha electrons 17 beta electrons nuclear repulsion energy 142.1961042979 Hartrees. Do NDO integrals. One-electron integrals computed using PRISM. NBasis= 34 RedAO= F NBF= 34 NBsUse= 34 1.00D-04 NBFU= 34 Initial guess read from the checkpoint file: \\ic.ac.uk\homes\ny210\Desktop\Module 3\cycloaddition\ts_guess.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Overlap will be assumed to be unity. Keep J ints in memory in canonical form, NReq=883444. SCF Done: E(RAM1) = 0.111654675292 A.U. after 2 cycles Convg = 0.9374D-09 -V/T = 1.0052 Range of M.O.s used for correlation: 1 34 NBasis= 34 NAE= 17 NBE= 17 NFC= 0 NFV= 0 NROrb= 34 NOA= 17 NOB= 17 NVA= 17 NVB= 17 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Electric field/nuclear overlap derivatives assumed to be zero. Keep J ints in memory in canonical form, NReq=803419. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. LinEq1: Iter= 0 NonCon= 51 RMS=3.61D-01 Max=3.94D+00 AX will form 51 AO Fock derivatives at one time. LinEq1: Iter= 1 NonCon= 51 RMS=5.79D-02 Max=2.70D-01 LinEq1: Iter= 2 NonCon= 51 RMS=5.39D-03 Max=3.77D-02 LinEq1: Iter= 3 NonCon= 51 RMS=7.62D-04 Max=8.26D-03 LinEq1: Iter= 4 NonCon= 51 RMS=1.46D-04 Max=1.65D-03 LinEq1: Iter= 5 NonCon= 51 RMS=1.97D-05 Max=9.16D-05 LinEq1: Iter= 6 NonCon= 51 RMS=2.37D-06 Max=1.07D-05 LinEq1: Iter= 7 NonCon= 51 RMS=2.17D-07 Max=1.29D-06 LinEq1: Iter= 8 NonCon= 15 RMS=3.28D-08 Max=2.39D-07 LinEq1: Iter= 9 NonCon= 0 RMS=6.20D-09 Max=3.49D-08 Linear equations converged to 1.000D-08 1.000D-07 after 9 iterations. Isotropic polarizability for W= 0.000000 60.72 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -1.36471 -1.17083 -1.10553 -0.89140 -0.80926 Alpha occ. eigenvalues -- -0.68409 -0.61836 -0.58399 -0.53129 -0.51041 Alpha occ. eigenvalues -- -0.49732 -0.46890 -0.45567 -0.43860 -0.42475 Alpha occ. eigenvalues -- -0.32500 -0.32393 Alpha virt. eigenvalues -- 0.02313 0.03379 0.10686 0.15320 0.15511 Alpha virt. eigenvalues -- 0.16103 0.16359 0.16856 0.16979 0.18787 Alpha virt. eigenvalues -- 0.18946 0.19150 0.20523 0.20547 0.20738 Alpha virt. eigenvalues -- 0.21908 0.22257 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 4.165098 0.000000 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 4.169145 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 4.165104 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.878538 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 0.878560 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 0.000000 4.212143 7 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 8 9 10 11 12 1 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 2 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 H 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 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 H 0.895378 0.000000 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.891991 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 4.212141 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.895380 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 0.891997 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.897612 13 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 14 C 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.000000 0.000000 0.000000 0.000000 2 C 0.000000 0.000000 0.000000 0.000000 3 C 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.000000 0.000000 0.000000 0.000000 7 H 0.000000 0.000000 0.000000 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 9 C 0.000000 0.000000 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.000000 13 H 0.890065 0.000000 0.000000 0.000000 14 C 0.000000 4.169142 0.000000 0.000000 15 H 0.000000 0.000000 0.897633 0.000000 16 H 0.000000 0.000000 0.000000 0.890072 Mulliken atomic charges: 1 1 C -0.165098 2 C -0.169145 3 C -0.165104 4 H 0.121462 5 H 0.121440 6 C -0.212143 7 H 0.104622 8 H 0.108009 9 C -0.212141 10 H 0.104620 11 H 0.108003 12 H 0.102388 13 H 0.109935 14 C -0.169142 15 H 0.102367 16 H 0.109928 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.043636 2 C 0.043177 3 C -0.043664 6 C 0.000488 9 C 0.000481 14 C 0.043154 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.168971 2 C -0.032834 3 C -0.168927 4 H 0.101527 5 H 0.101503 6 C -0.129113 7 H 0.064642 8 H 0.052469 9 C -0.129103 10 H 0.064639 11 H 0.052449 12 H 0.067359 13 H 0.044916 14 C -0.032844 15 H 0.067337 16 H 0.044913 Sum of APT charges= -0.00004 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.067444 2 C 0.079440 3 C -0.067423 4 H 0.000000 5 H 0.000000 6 C -0.012003 7 H 0.000000 8 H 0.000000 9 C -0.012015 10 H 0.000000 11 H 0.000000 12 H 0.000000 13 H 0.000000 14 C 0.079406 15 H 0.000000 16 H 0.000000 Sum of APT charges= -0.00004 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.5457 Y= -0.0004 Z= -0.1267 Tot= 0.5602 N-N= 1.421961042979D+02 E-N=-2.403599993687D+02 KE=-2.140078576914D+01 Exact polarizability: 66.753 0.010 74.372 -8.402 0.009 41.025 Approx polarizability: 55.337 0.009 63.280 -7.311 0.007 28.361 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 --- -955.6999 -3.3982 -0.0634 -0.0032 0.0072 2.1831 Low frequencies --- 3.7684 147.0900 246.6984 ****** 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 -- -955.6999 147.0899 246.6984 Red. masses -- 6.2257 1.9526 4.8538 Frc consts -- 3.3503 0.0249 0.1740 IR Inten -- 5.6346 0.2688 0.3401 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.09 -0.04 0.00 0.02 -0.05 0.12 -0.08 0.05 2 6 -0.31 0.09 -0.08 0.05 -0.04 -0.06 0.25 -0.16 0.09 3 6 0.03 -0.09 -0.04 0.00 0.02 0.05 -0.12 -0.08 -0.05 4 1 0.12 -0.05 0.13 -0.02 0.08 -0.11 0.22 -0.03 0.09 5 1 0.12 0.05 0.13 0.02 0.08 0.11 -0.22 -0.03 -0.09 6 6 0.29 -0.13 0.12 -0.06 0.02 0.17 0.03 0.23 -0.03 7 1 -0.21 0.06 -0.09 -0.02 0.26 0.37 0.14 0.15 -0.03 8 1 -0.22 0.06 -0.09 -0.21 -0.23 0.29 0.20 0.27 -0.02 9 6 0.29 0.13 0.12 0.06 0.02 -0.17 -0.03 0.23 0.03 10 1 -0.21 -0.06 -0.09 0.02 0.26 -0.37 -0.14 0.15 0.03 11 1 -0.22 -0.06 -0.09 0.21 -0.23 -0.29 -0.19 0.27 0.02 12 1 -0.08 0.05 -0.05 0.04 -0.03 -0.14 0.25 -0.15 0.06 13 1 0.27 -0.08 0.16 0.10 -0.12 -0.02 0.07 -0.14 0.02 14 6 -0.31 -0.09 -0.08 -0.05 -0.04 0.06 -0.25 -0.16 -0.09 15 1 -0.08 -0.05 -0.05 -0.04 -0.03 0.14 -0.25 -0.15 -0.06 16 1 0.27 0.08 0.16 -0.11 -0.12 0.02 -0.07 -0.14 -0.02 4 5 6 A A A Frequencies -- 272.3378 389.3396 421.9954 Red. masses -- 2.8224 2.8248 2.0646 Frc consts -- 0.1233 0.2523 0.2166 IR Inten -- 0.4657 0.0429 2.4992 Atom AN X Y Z X Y Z X Y Z 1 6 0.17 0.00 0.08 0.10 0.00 -0.06 0.11 0.03 0.12 2 6 -0.03 -0.03 -0.16 -0.01 0.24 0.05 -0.04 0.00 -0.05 3 6 0.17 0.00 0.08 0.10 0.00 -0.06 -0.11 0.03 -0.12 4 1 0.38 0.02 0.23 0.11 -0.12 0.04 0.39 -0.01 0.35 5 1 0.38 -0.02 0.23 0.11 0.12 0.04 -0.39 0.00 -0.35 6 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 -0.12 -0.02 -0.02 7 1 -0.03 0.01 0.14 -0.07 -0.01 -0.01 -0.17 0.04 -0.02 8 1 -0.25 0.00 0.06 -0.05 -0.01 0.00 -0.20 -0.05 -0.02 9 6 -0.13 0.00 0.07 -0.09 0.00 -0.02 0.12 -0.02 0.02 10 1 -0.03 -0.01 0.14 -0.07 0.01 -0.01 0.17 0.04 0.02 11 1 -0.25 0.00 0.06 -0.05 0.01 0.00 0.20 -0.05 0.02 12 1 -0.05 -0.01 -0.29 -0.08 0.21 0.33 0.09 -0.01 -0.07 13 1 -0.12 -0.12 -0.14 0.01 0.47 -0.02 -0.28 -0.02 -0.12 14 6 -0.03 0.03 -0.16 -0.01 -0.24 0.05 0.04 0.00 0.05 15 1 -0.05 0.01 -0.29 -0.08 -0.21 0.33 -0.09 -0.01 0.07 16 1 -0.12 0.12 -0.14 0.01 -0.47 -0.02 0.28 -0.02 0.12 7 8 9 A A A Frequencies -- 506.0471 629.5540 685.1989 Red. masses -- 3.5540 2.0822 1.0989 Frc consts -- 0.5362 0.4862 0.3040 IR Inten -- 0.8505 0.5503 1.2931 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 -0.02 0.09 -0.11 0.11 0.12 0.01 0.00 -0.02 2 6 -0.13 0.00 -0.08 -0.02 -0.07 0.07 0.00 0.00 -0.01 3 6 -0.07 -0.02 -0.09 0.11 0.11 -0.12 0.01 0.00 -0.02 4 1 0.25 -0.07 0.25 -0.24 0.03 0.06 0.03 0.00 0.00 5 1 -0.25 -0.06 -0.25 0.24 0.03 -0.06 0.03 0.00 0.00 6 6 0.26 0.04 0.11 -0.01 0.00 -0.01 -0.02 0.00 0.05 7 1 0.24 0.03 0.11 -0.03 -0.01 -0.03 -0.38 -0.11 -0.29 8 1 0.24 0.02 0.10 0.03 0.01 0.00 0.48 0.11 0.06 9 6 -0.26 0.04 -0.11 0.01 0.00 0.01 -0.02 0.00 0.05 10 1 -0.24 0.03 -0.11 0.03 -0.01 0.03 -0.38 0.11 -0.29 11 1 -0.24 0.02 -0.10 -0.03 0.01 0.00 0.48 -0.11 0.06 12 1 -0.15 0.01 -0.24 0.13 -0.05 -0.31 0.00 0.00 -0.05 13 1 -0.02 -0.18 0.02 -0.09 -0.48 0.19 -0.01 -0.03 -0.01 14 6 0.13 0.00 0.08 0.01 -0.07 -0.07 0.00 0.00 -0.01 15 1 0.15 0.01 0.24 -0.13 -0.05 0.31 0.00 0.00 -0.05 16 1 0.02 -0.18 -0.02 0.08 -0.48 -0.19 -0.01 0.03 -0.01 10 11 12 A A A Frequencies -- 729.3063 816.6398 876.1916 Red. masses -- 1.1437 1.2526 1.0230 Frc consts -- 0.3584 0.4922 0.4627 IR Inten -- 20.2626 0.3646 0.3658 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.00 -0.04 0.07 -0.02 0.03 -0.01 0.00 0.00 2 6 0.00 -0.03 -0.02 0.02 0.04 0.03 0.00 0.00 0.00 3 6 -0.05 0.00 -0.04 -0.07 -0.02 -0.02 -0.01 0.00 0.00 4 1 0.31 -0.03 0.26 -0.04 -0.01 -0.07 0.03 0.00 0.03 5 1 0.31 0.03 0.26 0.04 -0.01 0.07 0.03 0.00 0.03 6 6 0.02 0.00 0.02 -0.04 -0.01 -0.02 -0.01 0.00 0.02 7 1 0.00 0.02 0.02 -0.04 -0.03 -0.04 0.23 -0.42 -0.13 8 1 -0.01 -0.01 0.02 -0.04 0.02 -0.04 -0.09 0.42 -0.26 9 6 0.02 0.00 0.02 0.04 -0.01 0.02 -0.01 0.00 0.02 10 1 0.00 -0.02 0.02 0.04 -0.03 0.04 0.23 0.42 -0.13 11 1 -0.01 0.01 0.02 0.04 0.02 0.04 -0.09 -0.42 -0.26 12 1 0.35 -0.11 0.30 -0.44 0.13 -0.30 0.01 0.00 0.02 13 1 -0.25 0.14 -0.15 0.36 -0.12 0.18 0.04 0.01 0.01 14 6 0.00 0.03 -0.02 -0.02 0.04 -0.03 0.00 0.00 0.00 15 1 0.35 0.11 0.30 0.44 0.13 0.30 0.01 0.00 0.02 16 1 -0.25 -0.14 -0.15 -0.36 -0.12 -0.18 0.04 -0.01 0.01 13 14 15 A A A Frequencies -- 916.1607 923.2377 938.4141 Red. masses -- 1.2145 1.1526 1.0717 Frc consts -- 0.6006 0.5788 0.5560 IR Inten -- 2.1850 29.3265 0.9464 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.03 0.02 0.05 0.01 0.05 0.01 0.00 -0.01 2 6 -0.03 0.01 -0.04 -0.02 0.01 -0.03 0.00 0.00 -0.01 3 6 -0.01 0.03 0.02 0.05 -0.01 0.05 -0.01 0.00 0.01 4 1 -0.07 0.02 -0.06 -0.38 0.05 -0.32 0.01 0.02 -0.03 5 1 -0.07 -0.02 -0.06 -0.38 -0.05 -0.32 -0.01 0.02 0.03 6 6 0.05 0.04 0.03 0.00 -0.01 0.01 -0.02 0.00 0.05 7 1 0.28 -0.05 0.13 -0.08 -0.01 -0.05 -0.42 0.03 -0.22 8 1 0.27 0.00 0.09 -0.09 0.04 -0.03 0.49 -0.04 0.14 9 6 0.05 -0.04 0.03 0.00 0.01 0.01 0.02 0.00 -0.05 10 1 0.29 0.05 0.13 -0.08 0.01 -0.05 0.42 0.03 0.22 11 1 0.27 0.00 0.09 -0.09 -0.04 -0.03 -0.49 -0.04 -0.14 12 1 -0.32 0.05 -0.02 0.37 -0.05 0.13 -0.01 0.01 -0.03 13 1 -0.34 0.20 -0.20 -0.25 0.01 -0.09 -0.06 0.00 -0.02 14 6 -0.03 -0.01 -0.04 -0.02 -0.01 -0.03 0.00 0.00 0.01 15 1 -0.32 -0.05 -0.02 0.37 0.05 0.13 0.01 0.01 0.03 16 1 -0.34 -0.20 -0.20 -0.25 -0.01 -0.09 0.06 0.00 0.03 16 17 18 A A A Frequencies -- 984.3797 992.4607 1046.4115 Red. masses -- 1.4586 1.2845 1.0832 Frc consts -- 0.8328 0.7455 0.6988 IR Inten -- 4.6368 2.4819 1.3706 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.02 -0.08 0.03 -0.03 0.02 -0.01 0.00 0.00 2 6 0.02 -0.01 0.02 -0.01 -0.09 -0.04 0.03 0.00 0.01 3 6 0.11 0.02 0.08 0.03 0.03 0.02 0.01 0.00 0.00 4 1 0.49 -0.05 0.42 -0.02 0.13 -0.12 -0.05 -0.02 -0.01 5 1 -0.49 -0.04 -0.42 -0.02 -0.13 -0.12 0.04 -0.02 0.01 6 6 -0.01 0.00 0.00 0.00 -0.01 0.00 -0.04 0.00 -0.03 7 1 0.01 -0.02 0.00 -0.12 0.03 -0.06 0.32 -0.07 0.17 8 1 0.04 0.00 0.00 -0.07 0.01 -0.03 0.26 -0.12 0.11 9 6 0.01 0.00 0.00 0.00 0.01 0.00 0.04 0.00 0.03 10 1 -0.01 -0.02 0.00 -0.12 -0.03 -0.06 -0.32 -0.06 -0.17 11 1 -0.04 0.00 0.00 -0.07 -0.01 -0.03 -0.26 -0.12 -0.11 12 1 -0.15 0.02 -0.06 -0.26 -0.11 0.42 -0.27 0.06 -0.16 13 1 0.17 -0.02 0.07 0.29 0.29 -0.06 -0.36 0.10 -0.15 14 6 -0.02 -0.01 -0.02 -0.01 0.09 -0.04 -0.03 0.00 -0.01 15 1 0.15 0.02 0.06 -0.26 0.11 0.42 0.27 0.06 0.16 16 1 -0.17 -0.02 -0.07 0.29 -0.29 -0.06 0.36 0.10 0.15 19 20 21 A A A Frequencies -- 1088.4742 1100.5763 1101.0634 Red. masses -- 1.5750 1.2076 1.3596 Frc consts -- 1.0994 0.8618 0.9711 IR Inten -- 0.1037 35.1778 0.1813 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.06 0.08 0.00 0.01 0.03 -0.02 0.04 0.02 2 6 -0.04 -0.09 -0.05 -0.06 0.01 -0.04 0.06 -0.06 0.03 3 6 0.02 0.06 -0.08 0.00 -0.01 0.02 0.02 0.04 -0.02 4 1 -0.01 0.21 -0.02 -0.01 0.06 -0.01 0.00 0.14 -0.04 5 1 0.01 0.21 0.02 -0.01 -0.04 0.00 0.00 0.14 0.04 6 6 -0.04 0.01 -0.01 -0.04 0.00 -0.02 0.08 -0.01 0.03 7 1 0.12 -0.04 0.06 0.29 -0.08 0.15 -0.30 0.10 -0.14 8 1 0.19 -0.01 0.04 0.33 -0.10 0.11 -0.33 0.05 -0.08 9 6 0.04 0.01 0.01 -0.05 -0.01 -0.02 -0.07 -0.01 -0.02 10 1 -0.12 -0.04 -0.06 0.33 0.10 0.16 0.25 0.09 0.12 11 1 -0.20 -0.01 -0.04 0.37 0.11 0.11 0.28 0.03 0.07 12 1 -0.21 -0.11 0.36 0.24 -0.04 0.12 -0.40 0.00 0.01 13 1 0.37 0.22 -0.02 0.32 -0.04 0.10 -0.26 0.19 -0.15 14 6 0.04 -0.09 0.05 -0.06 -0.02 -0.04 -0.05 -0.06 -0.02 15 1 0.21 -0.11 -0.36 0.29 0.04 0.12 0.36 0.00 -0.02 16 1 -0.37 0.22 0.02 0.35 0.06 0.11 0.22 0.18 0.14 22 23 24 A A A Frequencies -- 1170.6100 1208.3298 1268.0419 Red. masses -- 1.4781 1.1969 1.1692 Frc consts -- 1.1934 1.0297 1.1077 IR Inten -- 0.0804 0.2395 0.4079 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.05 0.05 0.03 0.01 -0.04 -0.02 2 6 0.01 0.00 0.00 0.02 0.05 -0.01 -0.05 0.00 0.06 3 6 0.00 0.00 0.00 -0.05 -0.05 0.03 -0.01 -0.04 0.02 4 1 -0.01 0.00 0.00 0.22 0.62 -0.16 0.26 0.56 -0.22 5 1 0.01 0.00 0.00 0.22 -0.62 -0.16 -0.26 0.56 0.22 6 6 -0.05 0.00 0.14 0.01 0.00 0.00 -0.01 0.00 0.00 7 1 0.12 -0.47 -0.10 -0.04 0.01 -0.02 0.05 -0.02 0.02 8 1 -0.03 0.45 -0.15 -0.03 0.01 -0.01 0.01 0.00 0.00 9 6 0.05 0.00 -0.14 0.01 0.00 0.00 0.01 0.00 0.00 10 1 -0.13 -0.47 0.10 -0.04 -0.01 -0.02 -0.05 -0.02 -0.02 11 1 0.03 0.45 0.15 -0.03 -0.01 -0.01 -0.01 0.00 0.00 12 1 -0.01 0.00 -0.02 0.04 0.06 -0.11 0.00 -0.01 0.05 13 1 -0.07 0.03 -0.03 0.01 0.10 -0.03 -0.12 -0.18 0.10 14 6 -0.01 0.00 0.00 0.02 -0.05 -0.01 0.05 0.00 -0.06 15 1 0.01 0.00 0.02 0.04 -0.06 -0.11 0.00 -0.01 -0.05 16 1 0.07 0.03 0.03 0.01 -0.10 -0.03 0.12 -0.18 -0.10 25 26 27 A A A Frequencies -- 1353.7135 1370.7912 1393.0858 Red. masses -- 1.1971 1.2475 1.1026 Frc consts -- 1.2925 1.3811 1.2608 IR Inten -- 0.0225 0.4071 0.7281 Atom AN X Y Z X Y Z X Y Z 1 6 -0.04 0.02 0.04 -0.05 0.05 0.05 -0.03 -0.03 0.03 2 6 0.02 0.02 -0.04 0.04 0.00 -0.04 -0.02 -0.02 0.03 3 6 -0.04 -0.02 0.04 -0.05 -0.05 0.05 0.03 -0.03 -0.03 4 1 -0.09 -0.13 0.10 -0.14 -0.18 0.13 0.03 0.13 -0.03 5 1 -0.09 0.13 0.10 -0.14 0.18 0.13 -0.03 0.13 0.03 6 6 0.01 0.06 0.00 0.01 -0.02 0.01 0.00 -0.03 0.00 7 1 -0.08 0.39 0.16 -0.02 -0.26 -0.17 -0.02 0.17 0.12 8 1 0.07 0.38 -0.17 -0.11 -0.26 0.12 0.07 0.16 -0.09 9 6 0.01 -0.06 0.00 0.01 0.02 0.01 0.00 -0.03 0.00 10 1 -0.08 -0.39 0.16 -0.02 0.26 -0.17 0.02 0.17 -0.12 11 1 0.07 -0.38 -0.17 -0.11 0.26 0.12 -0.07 0.16 0.09 12 1 0.10 0.03 -0.11 0.08 0.04 -0.22 0.22 0.03 -0.40 13 1 0.16 0.19 -0.06 0.15 0.36 -0.14 0.13 0.40 -0.10 14 6 0.02 -0.02 -0.04 0.04 0.00 -0.04 0.02 -0.02 -0.03 15 1 0.10 -0.03 -0.11 0.08 -0.04 -0.22 -0.22 0.03 0.40 16 1 0.16 -0.19 -0.06 0.15 -0.36 -0.14 -0.13 0.40 0.10 28 29 30 A A A Frequencies -- 1395.6148 1484.0512 1540.7549 Red. masses -- 1.1157 1.8387 3.7990 Frc consts -- 1.2803 2.3859 5.3135 IR Inten -- 0.2966 0.9742 3.6776 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 -0.01 0.02 -0.06 0.07 0.05 -0.01 -0.20 0.01 2 6 -0.01 -0.01 0.01 0.08 0.08 -0.11 -0.06 0.04 -0.01 3 6 0.01 -0.01 -0.02 -0.06 -0.07 0.05 -0.01 0.20 0.01 4 1 0.02 0.06 -0.02 -0.09 -0.07 0.12 0.12 0.05 -0.05 5 1 -0.02 0.06 0.02 -0.09 0.07 0.12 0.12 -0.05 -0.05 6 6 0.01 0.06 0.00 0.02 0.05 0.01 0.06 0.28 0.02 7 1 0.03 -0.36 -0.27 -0.05 -0.04 -0.10 -0.08 -0.11 -0.33 8 1 -0.16 -0.37 0.22 -0.08 -0.04 0.04 -0.28 -0.12 0.18 9 6 -0.01 0.06 0.00 0.02 -0.05 0.01 0.06 -0.28 0.02 10 1 -0.03 -0.36 0.27 -0.05 0.04 -0.10 -0.08 0.11 -0.33 11 1 0.16 -0.37 -0.22 -0.08 0.04 0.04 -0.28 0.12 0.18 12 1 0.10 0.01 -0.17 -0.20 0.03 0.43 0.21 0.00 -0.09 13 1 0.08 0.17 -0.04 -0.03 -0.42 0.07 0.19 -0.03 0.08 14 6 0.01 -0.01 -0.01 0.08 -0.08 -0.11 -0.06 -0.04 -0.01 15 1 -0.10 0.01 0.17 -0.20 -0.03 0.43 0.21 0.00 -0.09 16 1 -0.08 0.17 0.04 -0.02 0.42 0.07 0.19 0.02 0.08 31 32 33 A A A Frequencies -- 1689.7178 1720.5337 3144.6802 Red. masses -- 6.6521 8.8683 1.0978 Frc consts -- 11.1901 15.4674 6.3962 IR Inten -- 3.8897 0.0615 0.0037 Atom AN X Y Z X Y Z X Y Z 1 6 0.23 0.21 -0.22 0.13 0.43 -0.12 0.00 0.00 0.00 2 6 -0.20 -0.19 0.20 -0.09 -0.15 0.12 0.00 0.01 0.01 3 6 -0.23 0.21 0.22 0.13 -0.43 -0.12 0.00 0.00 0.00 4 1 -0.05 -0.36 -0.01 -0.07 0.00 -0.01 -0.05 0.05 0.07 5 1 0.05 -0.36 0.01 -0.07 0.00 -0.01 0.05 0.04 -0.06 6 6 -0.01 0.01 -0.01 -0.02 0.31 -0.01 0.02 0.00 -0.06 7 1 0.05 -0.02 0.02 0.13 -0.03 -0.14 -0.25 -0.26 0.34 8 1 0.01 -0.01 0.01 -0.03 -0.03 0.18 -0.06 0.24 0.38 9 6 0.01 0.01 0.01 -0.02 -0.31 -0.01 -0.02 0.00 0.06 10 1 -0.05 -0.02 -0.02 0.13 0.03 -0.14 0.24 -0.26 -0.34 11 1 -0.01 -0.01 -0.01 -0.03 0.03 0.18 0.06 0.24 -0.38 12 1 0.04 -0.16 -0.16 -0.08 -0.10 0.03 -0.01 -0.09 -0.01 13 1 -0.06 0.21 0.09 -0.12 0.18 -0.01 0.05 -0.06 -0.17 14 6 0.19 -0.19 -0.20 -0.09 0.15 0.12 0.00 0.01 -0.01 15 1 -0.04 -0.16 0.16 -0.08 0.10 0.03 0.01 -0.08 0.01 16 1 0.07 0.21 -0.09 -0.12 -0.17 -0.01 -0.05 -0.06 0.16 34 35 36 A A A Frequencies -- 3149.1372 3150.6222 3174.2194 Red. masses -- 1.0938 1.0914 1.1085 Frc consts -- 6.3908 6.3832 6.5807 IR Inten -- 3.0171 0.7977 7.6315 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.01 0.01 -0.01 -0.02 0.00 0.00 0.00 2 6 0.01 -0.04 -0.05 -0.01 0.03 0.03 0.00 0.00 0.00 3 6 -0.01 -0.01 0.01 -0.02 -0.01 0.02 0.00 0.00 0.00 4 1 0.15 -0.14 -0.19 -0.18 0.16 0.23 -0.03 0.02 0.04 5 1 0.13 0.12 -0.16 0.20 0.18 -0.25 -0.04 -0.04 0.06 6 6 0.00 0.00 0.00 -0.01 0.00 0.02 -0.03 -0.01 0.06 7 1 0.02 0.02 -0.02 0.08 0.09 -0.12 0.28 0.30 -0.40 8 1 0.00 -0.01 -0.01 0.02 -0.08 -0.12 0.05 -0.22 -0.33 9 6 0.00 0.00 0.01 0.01 0.00 -0.02 -0.03 0.01 0.06 10 1 0.03 -0.03 -0.05 -0.08 0.08 0.11 0.28 -0.30 -0.40 11 1 0.01 0.02 -0.04 -0.02 -0.08 0.12 0.05 0.22 -0.33 12 1 0.04 0.32 0.02 -0.03 -0.25 -0.02 -0.01 -0.05 -0.01 13 1 -0.17 0.19 0.55 0.13 -0.14 -0.42 0.00 0.00 -0.02 14 6 0.01 0.04 -0.04 0.01 0.04 -0.04 0.00 0.00 0.00 15 1 0.04 -0.28 0.02 0.04 -0.30 0.02 -0.01 0.04 -0.01 16 1 -0.15 -0.17 0.49 -0.15 -0.17 0.49 0.00 0.00 -0.01 37 38 39 A A A Frequencies -- 3174.5291 3183.3916 3187.3068 Red. masses -- 1.0851 1.0859 1.0507 Frc consts -- 6.4428 6.4834 6.2890 IR Inten -- 12.3315 42.1583 18.3404 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.02 0.03 -0.03 0.02 0.04 0.00 0.00 0.00 2 6 -0.01 0.02 0.02 0.00 0.02 0.02 0.00 0.00 0.00 3 6 0.03 0.02 -0.03 -0.03 -0.02 0.04 0.00 0.00 0.00 4 1 0.33 -0.29 -0.42 0.35 -0.31 -0.45 -0.04 0.04 0.05 5 1 -0.33 -0.29 0.42 0.35 0.31 -0.45 -0.04 -0.04 0.05 6 6 0.00 0.00 0.00 0.00 -0.01 0.00 -0.01 -0.04 -0.02 7 1 0.00 0.00 0.01 0.05 0.05 -0.07 0.19 0.18 -0.29 8 1 0.00 -0.01 -0.02 -0.01 0.02 0.04 -0.09 0.28 0.49 9 6 0.00 0.00 0.00 0.00 0.01 0.00 -0.01 0.04 -0.02 10 1 -0.01 0.01 0.01 0.05 -0.05 -0.07 0.19 -0.18 -0.29 11 1 0.00 -0.02 0.03 -0.01 -0.02 0.04 -0.09 -0.28 0.49 12 1 -0.03 -0.21 -0.02 -0.01 -0.09 0.00 -0.01 -0.08 -0.01 13 1 0.08 -0.08 -0.25 0.07 -0.07 -0.22 -0.02 0.03 0.06 14 6 0.01 0.02 -0.02 0.00 -0.02 0.02 0.00 0.00 0.00 15 1 0.03 -0.22 0.02 -0.01 0.09 0.00 -0.01 0.07 -0.01 16 1 -0.08 -0.08 0.26 0.07 0.07 -0.22 -0.02 -0.02 0.06 40 41 42 A A A Frequencies -- 3195.9369 3197.8739 3198.6092 Red. masses -- 1.0518 1.0549 1.0504 Frc consts -- 6.3298 6.3559 6.3321 IR Inten -- 2.3991 4.5913 40.3736 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 6 -0.01 -0.03 0.02 -0.01 -0.04 0.02 -0.01 -0.02 0.01 3 6 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 0.00 4 1 0.01 -0.01 -0.02 -0.02 0.02 0.03 0.02 -0.02 -0.03 5 1 -0.02 -0.01 0.02 -0.02 -0.02 0.03 -0.02 -0.02 0.03 6 6 0.01 0.02 0.01 0.00 -0.01 0.00 -0.01 -0.03 -0.01 7 1 -0.14 -0.14 0.21 0.06 0.06 -0.09 0.18 0.18 -0.27 8 1 0.05 -0.16 -0.28 -0.02 0.05 0.09 -0.06 0.19 0.34 9 6 -0.01 0.03 -0.01 0.00 0.00 0.00 0.01 -0.03 0.00 10 1 0.14 -0.14 -0.21 0.02 -0.02 -0.03 -0.19 0.18 0.28 11 1 -0.05 -0.16 0.29 0.00 -0.01 0.02 0.06 0.20 -0.35 12 1 0.05 0.48 0.07 0.07 0.62 0.09 0.03 0.32 0.05 13 1 0.08 -0.11 -0.26 0.09 -0.13 -0.30 0.05 -0.08 -0.19 14 6 0.01 -0.03 -0.02 -0.01 0.04 0.02 0.01 -0.03 -0.01 15 1 -0.05 0.44 -0.06 0.06 -0.59 0.08 -0.04 0.41 -0.06 16 1 -0.07 -0.10 0.25 0.08 0.12 -0.28 -0.07 -0.10 0.23 ------------------- - 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 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 1 and mass 1.00783 Atom 12 has atomic number 1 and mass 1.00783 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 6 and mass 12.00000 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 412.41164 467.80004 735.50025 X 0.99964 0.00040 -0.02693 Y -0.00040 1.00000 0.00003 Z 0.02693 -0.00002 0.99964 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.21002 0.18515 0.11776 Rotational constants (GHZ): 4.37607 3.85793 2.45376 1 imaginary frequencies ignored. Zero-point vibrational energy 371818.1 (Joules/Mol) 88.86665 (Kcal/Mol) Warning -- explicit consideration of 6 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 211.63 354.94 391.83 560.17 607.16 (Kelvin) 728.09 905.79 985.85 1049.31 1174.96 1260.64 1318.15 1328.33 1350.17 1416.30 1427.93 1505.55 1566.07 1583.48 1584.18 1684.24 1738.51 1824.43 1947.69 1972.26 2004.34 2007.98 2135.22 2216.80 2431.12 2475.46 4524.49 4530.90 4533.04 4566.99 4567.43 4580.18 4585.82 4598.23 4601.02 4602.08 Zero-point correction= 0.141618 (Hartree/Particle) Thermal correction to Energy= 0.147796 Thermal correction to Enthalpy= 0.148740 Thermal correction to Gibbs Free Energy= 0.112357 Sum of electronic and zero-point Energies= 0.253273 Sum of electronic and thermal Energies= 0.259451 Sum of electronic and thermal Enthalpies= 0.260395 Sum of electronic and thermal Free Energies= 0.224011 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 92.743 23.888 76.576 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.453 Vibrational 90.966 17.926 10.993 Vibration 1 0.617 1.906 2.710 Vibration 2 0.661 1.768 1.754 Vibration 3 0.675 1.724 1.581 Vibration 4 0.757 1.493 1.003 Vibration 5 0.784 1.422 0.885 Vibration 6 0.861 1.237 0.643 Q Log10(Q) Ln(Q) Total Bot 0.208761D-51 -51.680351 -118.998405 Total V=0 0.287925D+14 13.459280 30.991137 Vib (Bot) 0.529686D-64 -64.275982 -148.000917 Vib (Bot) 1 0.137968D+01 0.139780 0.321855 Vib (Bot) 2 0.792366D+00 -0.101074 -0.232732 Vib (Bot) 3 0.708790D+00 -0.149482 -0.344195 Vib (Bot) 4 0.461335D+00 -0.335984 -0.773631 Vib (Bot) 5 0.415458D+00 -0.381473 -0.878374 Vib (Bot) 6 0.323031D+00 -0.490756 -1.130006 Vib (V=0) 0.730549D+01 0.863649 1.988626 Vib (V=0) 1 0.196749D+01 0.293913 0.676759 Vib (V=0) 2 0.143693D+01 0.157437 0.362511 Vib (V=0) 3 0.136740D+01 0.135896 0.312912 Vib (V=0) 4 0.118032D+01 0.071998 0.165782 Vib (V=0) 5 0.115008D+01 0.060728 0.139832 Vib (V=0) 6 0.109527D+01 0.039522 0.091003 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.134845D+06 5.129833 11.811878 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000060687 -0.000024246 0.000004894 2 6 -0.000024554 0.000000408 0.000056146 3 6 0.000015406 0.000076386 -0.000020636 4 1 -0.000000896 0.000000130 0.000002499 5 1 0.000006535 -0.000001339 -0.000011428 6 6 0.000020988 0.000000890 -0.000028914 7 1 0.000001398 0.000006031 -0.000004366 8 1 -0.000013223 -0.000007814 0.000014112 9 6 0.000020299 0.000015455 -0.000056603 10 1 0.000001581 0.000002950 0.000018937 11 1 -0.000015033 -0.000000468 0.000002848 12 1 0.000000166 0.000005167 -0.000006714 13 1 -0.000023502 -0.000003952 -0.000015499 14 6 -0.000057402 -0.000039987 0.000067932 15 1 -0.000005610 0.000004287 -0.000015574 16 1 0.000013159 -0.000033899 -0.000007634 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076386 RMS 0.000026228 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000064821 RMS 0.000011221 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 --- -0.09170 0.00168 0.00660 0.00724 0.01108 Eigenvalues --- 0.01276 0.01704 0.01926 0.02143 0.02398 Eigenvalues --- 0.02659 0.02744 0.03099 0.03110 0.03943 Eigenvalues --- 0.04164 0.04476 0.04667 0.04979 0.05603 Eigenvalues --- 0.05830 0.06201 0.07503 0.07978 0.09663 Eigenvalues --- 0.11565 0.11596 0.14879 0.30857 0.33115 Eigenvalues --- 0.34634 0.34652 0.35187 0.35935 0.36170 Eigenvalues --- 0.36571 0.36736 0.37432 0.45886 0.58127 Eigenvalues --- 0.59138 0.62514 Eigenvectors required to have negative eigenvalues: R14 R4 D35 D33 R11 1 0.57548 0.57545 -0.18167 0.18165 -0.15944 R2 R8 R1 D25 D3 1 0.13539 -0.12849 -0.12848 0.12754 -0.12751 Angle between quadratic step and forces= 78.73 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00025514 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61130 -0.00004 0.00000 0.00004 0.00004 2.61134 R2 2.64086 0.00003 0.00000 -0.00001 -0.00001 2.64085 R3 2.08218 0.00000 0.00000 0.00000 0.00000 2.08218 R4 4.00518 0.00003 0.00000 -0.00035 -0.00035 4.00483 R5 2.07660 0.00000 0.00000 -0.00001 -0.00001 2.07659 R6 2.08021 -0.00003 0.00000 -0.00007 -0.00007 2.08015 R7 2.08222 -0.00001 0.00000 -0.00004 -0.00004 2.08218 R8 2.61135 -0.00006 0.00000 -0.00001 -0.00001 2.61134 R9 2.07912 0.00000 0.00000 -0.00001 -0.00001 2.07911 R10 2.07799 0.00001 0.00000 0.00002 0.00002 2.07801 R11 2.61318 0.00001 0.00000 0.00015 0.00015 2.61333 R12 2.07910 0.00001 0.00000 0.00001 0.00001 2.07911 R13 2.07799 0.00001 0.00000 0.00003 0.00003 2.07801 R14 4.00527 0.00002 0.00000 -0.00044 -0.00044 4.00483 R15 3.95998 -0.00001 0.00000 -0.00164 -0.00164 3.95835 R16 2.07658 0.00001 0.00000 0.00001 0.00001 2.07659 R17 2.08010 0.00001 0.00000 0.00005 0.00005 2.08015 A1 2.11512 0.00001 0.00000 -0.00005 -0.00005 2.11507 A2 2.08819 0.00000 0.00000 0.00001 0.00001 2.08820 A3 2.06631 -0.00001 0.00000 0.00004 0.00004 2.06635 A4 1.73382 -0.00001 0.00000 -0.00003 -0.00003 1.73379 A5 2.09440 0.00000 0.00000 -0.00002 -0.00002 2.09438 A6 2.11618 0.00000 0.00000 -0.00004 -0.00004 2.11615 A7 1.77395 0.00000 0.00000 -0.00003 -0.00003 1.77392 A8 1.55094 0.00001 0.00000 0.00014 0.00014 1.55107 A9 2.00262 0.00000 0.00000 0.00002 0.00002 2.00265 A10 2.06623 0.00000 0.00000 0.00011 0.00011 2.06635 A11 2.11529 -0.00001 0.00000 -0.00023 -0.00023 2.11507 A12 2.08809 0.00000 0.00000 0.00011 0.00011 2.08820 A13 1.57359 0.00000 0.00000 0.00028 0.00028 1.57387 A14 1.58586 -0.00001 0.00000 -0.00009 -0.00009 1.58578 A15 1.91881 0.00000 0.00000 0.00003 0.00003 1.91884 A16 2.01193 0.00000 0.00000 0.00007 0.00007 2.01199 A17 2.09433 0.00000 0.00000 -0.00010 -0.00010 2.09424 A18 2.09461 0.00000 0.00000 -0.00006 -0.00006 2.09455 A19 2.09428 0.00000 0.00000 -0.00004 -0.00004 2.09424 A20 2.09461 0.00000 0.00000 -0.00005 -0.00005 2.09455 A21 1.91901 -0.00001 0.00000 -0.00017 -0.00017 1.91884 A22 2.01189 0.00000 0.00000 0.00011 0.00011 2.01199 A23 1.57380 0.00000 0.00000 0.00008 0.00008 1.57387 A24 1.58568 -0.00001 0.00000 0.00010 0.00010 1.58578 A25 1.91059 0.00000 0.00000 0.00005 0.00005 1.91063 A26 1.73381 0.00000 0.00000 -0.00002 -0.00002 1.73379 A27 2.09431 0.00000 0.00000 0.00007 0.00007 2.09438 A28 2.11638 0.00000 0.00000 -0.00023 -0.00023 2.11615 A29 1.77418 -0.00001 0.00000 -0.00026 -0.00026 1.77392 A30 1.55093 0.00000 0.00000 0.00014 0.00014 1.55107 A31 2.00243 0.00001 0.00000 0.00022 0.00022 2.00265 A32 1.91016 0.00000 0.00000 0.00047 0.00047 1.91063 D1 -1.04322 0.00000 0.00000 0.00014 0.00014 -1.04308 D2 -2.95145 0.00001 0.00000 0.00020 0.00020 -2.95126 D3 0.60392 0.00000 0.00000 0.00027 0.00027 0.60419 D4 1.91931 0.00000 0.00000 0.00009 0.00009 1.91940 D5 0.01108 0.00000 0.00000 0.00015 0.00015 0.01123 D6 -2.71674 0.00000 0.00000 0.00022 0.00022 -2.71651 D7 2.96509 0.00000 0.00000 -0.00042 -0.00042 2.96467 D8 0.00044 0.00000 0.00000 -0.00044 -0.00044 0.00000 D9 0.00037 0.00000 0.00000 -0.00037 -0.00037 0.00000 D10 -2.96428 0.00000 0.00000 -0.00039 -0.00039 -2.96467 D11 3.03728 0.00000 0.00000 0.00024 0.00024 3.03753 D12 -1.23387 0.00000 0.00000 0.00031 0.00031 -1.23356 D13 0.90453 0.00000 0.00000 0.00022 0.00022 0.90475 D14 -1.09125 0.00000 0.00000 0.00020 0.00020 -1.09105 D15 0.92078 0.00000 0.00000 0.00027 0.00027 0.92105 D16 3.05918 0.00000 0.00000 0.00018 0.00018 3.05936 D17 0.91664 0.00000 0.00000 0.00026 0.00026 0.91690 D18 2.92867 0.00000 0.00000 0.00033 0.00033 2.92900 D19 -1.21611 0.00000 0.00000 0.00023 0.00023 -1.21588 D20 -0.54156 0.00001 0.00000 -0.00002 -0.00002 -0.54158 D21 1.20802 0.00000 0.00000 0.00003 0.00003 1.20805 D22 2.99350 0.00000 0.00000 0.00006 0.00006 2.99356 D23 1.04259 0.00001 0.00000 0.00050 0.00050 1.04308 D24 2.95106 0.00000 0.00000 0.00019 0.00019 2.95126 D25 -0.60458 0.00001 0.00000 0.00039 0.00039 -0.60419 D26 -1.91988 0.00001 0.00000 0.00048 0.00048 -1.91940 D27 -0.01141 0.00000 0.00000 0.00018 0.00018 -0.01123 D28 2.71614 0.00001 0.00000 0.00037 0.00037 2.71651 D29 1.78578 -0.00001 0.00000 -0.00016 -0.00016 1.78562 D30 -1.80066 0.00001 0.00000 -0.00011 -0.00011 -1.80077 D31 0.00012 -0.00001 0.00000 -0.00012 -0.00012 0.00000 D32 0.00049 -0.00001 0.00000 -0.00049 -0.00049 0.00000 D33 2.69723 0.00001 0.00000 -0.00044 -0.00044 2.69679 D34 -1.78517 -0.00001 0.00000 -0.00045 -0.00045 -1.78562 D35 -2.69652 -0.00002 0.00000 -0.00028 -0.00028 -2.69679 D36 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D37 1.80101 -0.00001 0.00000 -0.00024 -0.00024 1.80077 D38 -0.90454 0.00000 0.00000 -0.00021 -0.00021 -0.90475 D39 -3.05917 0.00000 0.00000 -0.00018 -0.00018 -3.05936 D40 1.21630 -0.00001 0.00000 -0.00042 -0.00042 1.21588 D41 -3.03737 0.00000 0.00000 -0.00015 -0.00015 -3.03753 D42 1.09118 0.00000 0.00000 -0.00013 -0.00013 1.09105 D43 -0.91653 0.00000 0.00000 -0.00036 -0.00036 -0.91690 D44 1.23382 0.00000 0.00000 -0.00026 -0.00026 1.23356 D45 -0.92081 0.00000 0.00000 -0.00024 -0.00024 -0.92105 D46 -2.92852 -0.00001 0.00000 -0.00047 -0.00047 -2.92900 D47 0.00022 0.00000 0.00000 -0.00022 -0.00022 0.00000 D48 0.54149 0.00000 0.00000 0.00009 0.00009 0.54158 D49 -1.20809 -0.00001 0.00000 0.00005 0.00005 -1.20805 D50 -2.99382 0.00001 0.00000 0.00025 0.00025 -2.99356 Item Value Threshold Converged? Maximum Force 0.000065 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001220 0.001800 YES RMS Displacement 0.000255 0.001200 YES Predicted change in Energy=-3.042200D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3818 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3975 -DE/DX = 0.0 ! ! R3 R(1,4) 1.1018 -DE/DX = 0.0 ! ! R4 R(2,6) 2.1195 -DE/DX = 0.0 ! ! R5 R(2,12) 1.0989 -DE/DX = 0.0 ! ! R6 R(2,13) 1.1008 -DE/DX = 0.0 ! ! R7 R(3,5) 1.1019 -DE/DX = 0.0 ! ! R8 R(3,14) 1.3819 -DE/DX = -0.0001 ! ! R9 R(6,7) 1.1002 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0996 -DE/DX = 0.0 ! ! R11 R(6,9) 1.3828 -DE/DX = 0.0 ! ! R12 R(9,10) 1.1002 -DE/DX = 0.0 ! ! R13 R(9,11) 1.0996 -DE/DX = 0.0 ! ! R14 R(9,14) 2.1195 -DE/DX = 0.0 ! ! R15 R(13,16) 2.0955 -DE/DX = 0.0 ! ! R16 R(14,15) 1.0989 -DE/DX = 0.0 ! ! R17 R(14,16) 1.1007 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.1874 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.6446 -DE/DX = 0.0 ! ! A3 A(3,1,4) 118.3908 -DE/DX = 0.0 ! ! A4 A(1,2,6) 99.3408 -DE/DX = 0.0 ! ! A5 A(1,2,12) 120.0001 -DE/DX = 0.0 ! ! A6 A(1,2,13) 121.2484 -DE/DX = 0.0 ! ! A7 A(6,2,12) 101.6399 -DE/DX = 0.0 ! ! A8 A(6,2,13) 88.8622 -DE/DX = 0.0 ! ! A9 A(12,2,13) 114.7418 -DE/DX = 0.0 ! ! A10 A(1,3,5) 118.3865 -DE/DX = 0.0 ! ! A11 A(1,3,14) 121.1973 -DE/DX = 0.0 ! ! A12 A(5,3,14) 119.6386 -DE/DX = 0.0 ! ! A13 A(2,6,7) 90.1601 -DE/DX = 0.0 ! ! A14 A(2,6,8) 90.8633 -DE/DX = 0.0 ! ! A15 A(2,6,9) 109.9396 -DE/DX = 0.0 ! ! A16 A(7,6,8) 115.275 -DE/DX = 0.0 ! ! A17 A(7,6,9) 119.9965 -DE/DX = 0.0 ! ! A18 A(8,6,9) 120.0125 -DE/DX = 0.0 ! ! A19 A(6,9,10) 119.9934 -DE/DX = 0.0 ! ! A20 A(6,9,11) 120.0121 -DE/DX = 0.0 ! ! A21 A(6,9,14) 109.9511 -DE/DX = 0.0 ! ! A22 A(10,9,11) 115.2726 -DE/DX = 0.0 ! ! A23 A(10,9,14) 90.172 -DE/DX = 0.0 ! ! A24 A(11,9,14) 90.8528 -DE/DX = 0.0 ! ! A25 A(2,13,16) 109.4686 -DE/DX = 0.0 ! ! A26 A(3,14,9) 99.34 -DE/DX = 0.0 ! ! A27 A(3,14,15) 119.9954 -DE/DX = 0.0 ! ! A28 A(3,14,16) 121.2595 -DE/DX = 0.0 ! ! A29 A(9,14,15) 101.6532 -DE/DX = 0.0 ! ! A30 A(9,14,16) 88.8618 -DE/DX = 0.0 ! ! A31 A(15,14,16) 114.7308 -DE/DX = 0.0 ! ! A32 A(13,16,14) 109.4443 -DE/DX = 0.0 ! ! D1 D(3,1,2,6) -59.7722 -DE/DX = 0.0 ! ! D2 D(3,1,2,12) -169.1059 -DE/DX = 0.0 ! ! D3 D(3,1,2,13) 34.602 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 109.9684 -DE/DX = 0.0 ! ! D5 D(4,1,2,12) 0.6347 -DE/DX = 0.0 ! ! D6 D(4,1,2,13) -155.6575 -DE/DX = 0.0 ! ! D7 D(2,1,3,5) 169.8869 -DE/DX = 0.0 ! ! D8 D(2,1,3,14) 0.0251 -DE/DX = 0.0 ! ! D9 D(4,1,3,5) 0.0213 -DE/DX = 0.0 ! ! D10 D(4,1,3,14) -169.8406 -DE/DX = 0.0 ! ! D11 D(1,2,6,7) 174.0236 -DE/DX = 0.0 ! ! D12 D(1,2,6,8) -70.6956 -DE/DX = 0.0 ! ! D13 D(1,2,6,9) 51.8257 -DE/DX = 0.0 ! ! D14 D(12,2,6,7) -62.5241 -DE/DX = 0.0 ! ! D15 D(12,2,6,8) 52.7567 -DE/DX = 0.0 ! ! D16 D(12,2,6,9) 175.278 -DE/DX = 0.0 ! ! D17 D(13,2,6,7) 52.5197 -DE/DX = 0.0 ! ! D18 D(13,2,6,8) 167.8005 -DE/DX = 0.0 ! ! D19 D(13,2,6,9) -69.6782 -DE/DX = 0.0 ! ! D20 D(1,2,13,16) -31.0293 -DE/DX = 0.0 ! ! D21 D(6,2,13,16) 69.2144 -DE/DX = 0.0 ! ! D22 D(12,2,13,16) 171.5151 -DE/DX = 0.0 ! ! D23 D(1,3,14,9) 59.7357 -DE/DX = 0.0 ! ! D24 D(1,3,14,15) 169.0833 -DE/DX = 0.0 ! ! D25 D(1,3,14,16) -34.6398 -DE/DX = 0.0 ! ! D26 D(5,3,14,9) -110.0012 -DE/DX = 0.0 ! ! D27 D(5,3,14,15) -0.6536 -DE/DX = 0.0 ! ! D28 D(5,3,14,16) 155.6233 -DE/DX = 0.0 ! ! D29 D(2,6,9,10) 102.3177 -DE/DX = 0.0 ! ! D30 D(2,6,9,11) -103.1705 -DE/DX = 0.0 ! ! D31 D(2,6,9,14) 0.007 -DE/DX = 0.0 ! ! D32 D(7,6,9,10) 0.0281 -DE/DX = 0.0 ! ! D33 D(7,6,9,11) 154.54 -DE/DX = 0.0 ! ! D34 D(7,6,9,14) -102.2825 -DE/DX = 0.0 ! ! D35 D(8,6,9,10) -154.4991 -DE/DX = 0.0 ! ! D36 D(8,6,9,11) 0.0127 -DE/DX = 0.0 ! ! D37 D(8,6,9,14) 103.1902 -DE/DX = 0.0 ! ! D38 D(6,9,14,3) -51.8263 -DE/DX = 0.0 ! ! D39 D(6,9,14,15) -175.2777 -DE/DX = 0.0 ! ! D40 D(6,9,14,16) 69.6888 -DE/DX = 0.0 ! ! D41 D(10,9,14,3) -174.0286 -DE/DX = 0.0 ! ! D42 D(10,9,14,15) 62.5199 -DE/DX = 0.0 ! ! D43 D(10,9,14,16) -52.5135 -DE/DX = 0.0 ! ! D44 D(11,9,14,3) 70.6928 -DE/DX = 0.0 ! ! D45 D(11,9,14,15) -52.7586 -DE/DX = 0.0 ! ! D46 D(11,9,14,16) -167.7921 -DE/DX = 0.0 ! ! D47 D(2,13,16,14) 0.0124 -DE/DX = 0.0 ! ! D48 D(3,14,16,13) 31.0249 -DE/DX = 0.0 ! ! D49 D(9,14,16,13) -69.2186 -DE/DX = 0.0 ! ! 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9,0.00002891,-0.00000140,-0.00000603,0.00000437,0.00001322,0.00000781, -0.00001411,-0.00002030,-0.00001546,0.00005660,-0.00000158,-0.00000295 ,-0.00001894,0.00001503,0.00000047,-0.00000285,-0.00000017,-0.00000517 ,0.00000671,0.00002350,0.00000395,0.00001550,0.00005740,0.00003999,-0. 00006793,0.00000561,-0.00000429,0.00001557,-0.00001316,0.00003390,0.00 000763|||@ IT PROBABLY IS NOT POSSIBLE FOR A SCIENTIST TO INTERROGATE NATURE FROM A WHOLLY DISINTERESTED VIEWPOINT. EVEN IF HE HAS NO PARTICULAR AXE TO GRIND, HE IS LIKELY TO HAVE A DISTINCTIVE WAY OF VIEWING NATURE. -- JOHN LOSEE Job cpu time: 0 days 0 hours 0 minutes 5.0 seconds. File lengths (MBytes): RWF= 11 Int= 0 D2E= 0 Chk= 3 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 29 14:29:45 2012.