Entering Link 1 = C:\G09W\l1.exe PID= 4324. 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 27-Nov-2012 ****************************************** %chk=H:\3rd year labs\computational\week 3\day 1\chair trial 2\optimisation_chai r_1_d_twice.chk --------------------------------------------------------------------- # opt=(ts,modredundant,noeigen) hf/3-21g guess=read geom=connectivity --------------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,116=-2/1,2,3; 4/5=1/1; 5/5=2,38=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 1.41254 0.00007 -0.27708 H 1.80336 0.00017 -1.27946 C 0.97627 1.20632 0.25678 H 0.82118 1.27836 1.31729 C 0.97631 -1.2063 0.25656 H 1.30106 -2.12555 -0.19875 H 1.30128 2.12564 -0.19816 H 0.82152 -1.2787 1.3171 C -1.41238 0.00002 0.27717 H -1.80242 0.00011 1.27986 C -0.97642 1.20628 -0.25686 H -0.82172 1.27829 -1.31742 C -0.97638 -1.20633 -0.25664 H -1.30077 -2.12559 0.19887 H -1.30112 2.12561 0.19829 H -0.82196 -1.27868 -1.31723 The following ModRedundant input section has been read: B 5 13 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 estimate D2E/DX2 ! ! R2 R(1,3) 1.3894 estimate D2E/DX2 ! ! R3 R(1,5) 1.3894 estimate D2E/DX2 ! ! R4 R(3,4) 1.0742 estimate D2E/DX2 ! ! R5 R(3,7) 1.076 estimate D2E/DX2 ! ! R6 R(3,11) 2.0191 calc D2E/DXDY, step= 0.0026 ! ! R7 R(3,12) 2.3908 estimate D2E/DX2 ! ! R8 R(3,15) 2.4566 estimate D2E/DX2 ! ! R9 R(4,11) 2.3905 estimate D2E/DX2 ! ! R10 R(5,6) 1.076 estimate D2E/DX2 ! ! R11 R(5,8) 1.0742 estimate D2E/DX2 ! ! R12 R(5,13) 2.019 calc D2E/DXDY, step= 0.0026 ! ! R13 R(5,14) 2.4563 estimate D2E/DX2 ! ! R14 R(5,16) 2.3908 estimate D2E/DX2 ! ! R15 R(6,13) 2.4566 estimate D2E/DX2 ! ! R16 R(7,11) 2.4569 estimate D2E/DX2 ! ! R17 R(8,13) 2.3905 estimate D2E/DX2 ! ! R18 R(9,10) 1.0759 estimate D2E/DX2 ! ! R19 R(9,11) 1.3894 estimate D2E/DX2 ! ! R20 R(9,13) 1.3894 estimate D2E/DX2 ! ! R21 R(11,12) 1.0742 estimate D2E/DX2 ! ! R22 R(11,15) 1.076 estimate D2E/DX2 ! ! R23 R(13,14) 1.076 estimate D2E/DX2 ! ! R24 R(13,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1623 estimate D2E/DX2 ! ! A2 A(2,1,5) 118.1631 estimate D2E/DX2 ! ! A3 A(3,1,5) 120.5084 estimate D2E/DX2 ! ! A4 A(1,3,4) 118.875 estimate D2E/DX2 ! ! A5 A(1,3,7) 118.9781 estimate D2E/DX2 ! ! A6 A(1,3,11) 101.8826 estimate D2E/DX2 ! ! A7 A(1,3,12) 90.5315 estimate D2E/DX2 ! ! A8 A(1,3,15) 127.3604 estimate D2E/DX2 ! ! A9 A(4,3,7) 113.8119 estimate D2E/DX2 ! ! A10 A(4,3,12) 122.6453 estimate D2E/DX2 ! ! A11 A(4,3,15) 82.2161 estimate D2E/DX2 ! ! A12 A(7,3,12) 85.5861 estimate D2E/DX2 ! ! A13 A(7,3,15) 87.1469 estimate D2E/DX2 ! ! A14 A(12,3,15) 43.6053 estimate D2E/DX2 ! ! A15 A(1,5,6) 118.9795 estimate D2E/DX2 ! ! A16 A(1,5,8) 118.8784 estimate D2E/DX2 ! ! A17 A(1,5,13) 101.8906 estimate D2E/DX2 ! ! A18 A(1,5,14) 127.3727 estimate D2E/DX2 ! ! A19 A(1,5,16) 90.5509 estimate D2E/DX2 ! ! A20 A(6,5,8) 113.8079 estimate D2E/DX2 ! ! A21 A(6,5,14) 87.1408 estimate D2E/DX2 ! ! A22 A(6,5,16) 85.5611 estimate D2E/DX2 ! ! A23 A(8,5,14) 82.2058 estimate D2E/DX2 ! ! A24 A(8,5,16) 122.6475 estimate D2E/DX2 ! ! A25 A(14,5,16) 43.6083 estimate D2E/DX2 ! ! A26 A(10,9,11) 118.158 estimate D2E/DX2 ! ! A27 A(10,9,13) 118.1587 estimate D2E/DX2 ! ! A28 A(11,9,13) 120.5106 estimate D2E/DX2 ! ! A29 A(3,11,9) 101.8704 estimate D2E/DX2 ! ! A30 A(4,11,7) 43.6036 estimate D2E/DX2 ! ! A31 A(4,11,9) 90.5172 estimate D2E/DX2 ! ! A32 A(4,11,12) 122.6716 estimate D2E/DX2 ! ! A33 A(4,11,15) 85.5613 estimate D2E/DX2 ! ! A34 A(7,11,9) 127.3431 estimate D2E/DX2 ! ! A35 A(7,11,12) 82.2411 estimate D2E/DX2 ! ! A36 A(7,11,15) 87.1306 estimate D2E/DX2 ! ! A37 A(9,11,12) 118.8734 estimate D2E/DX2 ! ! A38 A(9,11,15) 118.981 estimate D2E/DX2 ! ! A39 A(12,11,15) 113.8178 estimate D2E/DX2 ! ! A40 A(5,13,9) 101.8785 estimate D2E/DX2 ! ! A41 A(6,13,8) 43.6065 estimate D2E/DX2 ! ! A42 A(6,13,9) 127.3557 estimate D2E/DX2 ! ! A43 A(6,13,14) 87.1248 estimate D2E/DX2 ! ! A44 A(6,13,16) 82.23 estimate D2E/DX2 ! ! A45 A(8,13,9) 90.5369 estimate D2E/DX2 ! ! A46 A(8,13,14) 85.5368 estimate D2E/DX2 ! ! A47 A(8,13,16) 122.6725 estimate D2E/DX2 ! ! A48 A(9,13,14) 118.9821 estimate D2E/DX2 ! ! A49 A(9,13,16) 118.8768 estimate D2E/DX2 ! ! A50 A(14,13,16) 113.8142 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -164.6121 estimate D2E/DX2 ! ! D2 D(2,1,3,7) -18.2615 estimate D2E/DX2 ! ! D3 D(2,1,3,11) 91.1368 estimate D2E/DX2 ! ! D4 D(2,1,3,12) 66.9865 estimate D2E/DX2 ! ! D5 D(2,1,3,15) 92.3009 estimate D2E/DX2 ! ! D6 D(5,1,3,4) 35.86 estimate D2E/DX2 ! ! D7 D(5,1,3,7) -177.7894 estimate D2E/DX2 ! ! D8 D(5,1,3,11) -68.3911 estimate D2E/DX2 ! ! D9 D(5,1,3,12) -92.5413 estimate D2E/DX2 ! ! D10 D(5,1,3,15) -67.227 estimate D2E/DX2 ! ! D11 D(2,1,5,6) 18.241 estimate D2E/DX2 ! ! D12 D(2,1,5,8) 164.5915 estimate D2E/DX2 ! ! D13 D(2,1,5,13) -91.1462 estimate D2E/DX2 ! ! D14 D(2,1,5,14) -92.3243 estimate D2E/DX2 ! ! D15 D(2,1,5,16) -66.9892 estimate D2E/DX2 ! ! D16 D(3,1,5,6) 177.7687 estimate D2E/DX2 ! ! D17 D(3,1,5,8) -35.8808 estimate D2E/DX2 ! ! D18 D(3,1,5,13) 68.3815 estimate D2E/DX2 ! ! D19 D(3,1,5,14) 67.2034 estimate D2E/DX2 ! ! D20 D(3,1,5,16) 92.5385 estimate D2E/DX2 ! ! D21 D(1,3,11,9) 54.9538 estimate D2E/DX2 ! ! D22 D(1,5,13,9) -54.9296 estimate D2E/DX2 ! ! D23 D(10,9,11,3) 91.0922 estimate D2E/DX2 ! ! D24 D(10,9,11,4) 66.9375 estimate D2E/DX2 ! ! D25 D(10,9,11,7) 92.251 estimate D2E/DX2 ! ! D26 D(10,9,11,12) -164.6398 estimate D2E/DX2 ! ! D27 D(10,9,11,15) -18.2742 estimate D2E/DX2 ! ! D28 D(13,9,11,3) -68.4145 estimate D2E/DX2 ! ! D29 D(13,9,11,4) -92.5691 estimate D2E/DX2 ! ! D30 D(13,9,11,7) -67.2557 estimate D2E/DX2 ! ! D31 D(13,9,11,12) 35.8536 estimate D2E/DX2 ! ! D32 D(13,9,11,15) -177.7809 estimate D2E/DX2 ! ! D33 D(10,9,13,5) -91.1015 estimate D2E/DX2 ! ! D34 D(10,9,13,6) -92.2743 estimate D2E/DX2 ! ! D35 D(10,9,13,8) -66.9403 estimate D2E/DX2 ! ! D36 D(10,9,13,14) 18.2542 estimate D2E/DX2 ! ! D37 D(10,9,13,16) 164.6203 estimate D2E/DX2 ! ! D38 D(11,9,13,5) 68.405 estimate D2E/DX2 ! ! D39 D(11,9,13,6) 67.2322 estimate D2E/DX2 ! ! D40 D(11,9,13,8) 92.5662 estimate D2E/DX2 ! ! D41 D(11,9,13,14) 177.7607 estimate D2E/DX2 ! ! D42 D(11,9,13,16) -35.8732 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 100 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412537 0.000066 -0.277075 2 1 0 1.803360 0.000172 -1.279455 3 6 0 0.976273 1.206317 0.256782 4 1 0 0.821177 1.278356 1.317291 5 6 0 0.976307 -1.206302 0.256562 6 1 0 1.301057 -2.125545 -0.198745 7 1 0 1.301276 2.125639 -0.198163 8 1 0 0.821519 -1.278701 1.317099 9 6 0 -1.412384 0.000021 0.277167 10 1 0 -1.802418 0.000113 1.279857 11 6 0 -0.976422 1.206283 -0.256861 12 1 0 -0.821719 1.278285 -1.317420 13 6 0 -0.976378 -1.206328 -0.256642 14 1 0 -1.300772 -2.125592 0.198871 15 1 0 -1.301120 2.125606 0.198293 16 1 0 -0.821960 -1.278675 -1.317226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075876 0.000000 3 C 1.389378 2.121057 0.000000 4 H 2.127377 3.056391 1.074208 0.000000 5 C 1.389384 2.121072 2.412619 2.706056 0.000000 6 H 2.129973 2.436989 3.378505 3.757019 1.075999 7 H 2.129945 2.436984 1.075990 1.801384 3.378492 8 H 2.127425 3.056406 2.706203 2.557057 1.074216 9 C 2.878778 3.572685 2.676051 2.775751 2.676095 10 H 3.572110 4.421732 3.197301 2.918657 3.197481 11 C 2.676283 3.198060 2.019120 2.390504 3.146001 12 H 2.776340 2.919941 2.390830 3.104965 3.447244 13 C 2.676326 3.198239 3.145998 3.447046 2.018999 14 H 3.479510 4.042271 4.036075 4.164180 2.456321 15 H 3.479631 4.042153 2.456630 2.544432 4.036295 16 H 2.776701 2.920476 3.447655 4.022311 2.390776 6 7 8 9 10 6 H 0.000000 7 H 4.251184 0.000000 8 H 1.801356 3.757089 0.000000 9 C 3.479552 3.479675 2.776132 0.000000 10 H 4.041812 4.041698 2.919212 1.075878 0.000000 11 C 4.036256 2.456943 3.447476 1.389358 2.120995 12 H 4.164573 2.545163 4.022325 2.127334 3.056361 13 C 2.456628 4.036475 2.390467 1.389364 2.121007 14 H 2.632036 5.000125 2.543969 2.129981 2.436966 15 H 5.000125 2.632421 4.164928 2.129956 2.436966 16 H 2.544679 4.165308 3.104946 2.127382 3.056376 11 12 13 14 15 11 C 0.000000 12 H 1.074199 0.000000 13 C 2.412611 2.706006 0.000000 14 H 3.378503 3.756995 1.075997 0.000000 15 H 1.075987 1.801434 3.378492 4.251198 0.000000 16 H 2.706150 2.556960 1.074205 1.801410 3.757063 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 -1.412537 -0.000060 -0.277075 2 1 0 -1.803360 -0.000165 -1.279455 3 6 0 -0.976278 -1.206313 0.256782 4 1 0 -0.821182 -1.278353 1.317291 5 6 0 -0.976302 1.206306 0.256562 6 1 0 -1.301049 2.125550 -0.198745 7 1 0 -1.301284 -2.125634 -0.198163 8 1 0 -0.821514 1.278704 1.317099 9 6 0 1.412384 -0.000027 0.277167 10 1 0 1.802418 -0.000120 1.279857 11 6 0 0.976417 -1.206287 -0.256861 12 1 0 0.821714 -1.278288 -1.317420 13 6 0 0.976383 1.206324 -0.256642 14 1 0 1.300780 2.125587 0.198871 15 1 0 1.301112 -2.125611 0.198293 16 1 0 0.821965 1.278672 -1.317226 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903996 4.0367415 2.4724507 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7874967424 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: H:\3rd year labs\computational\week 3\day 1\chair trial 2\optimisation_chair_1_d_twice.chk B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000001 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321136 A.U. after 9 cycles Convg = 0.2993D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17002 -11.16993 -11.16973 -11.15036 Alpha occ. eigenvalues -- -11.15035 -1.10065 -1.03220 -0.95541 -0.87202 Alpha occ. eigenvalues -- -0.76468 -0.74768 -0.65468 -0.63080 -0.60693 Alpha occ. eigenvalues -- -0.57222 -0.52889 -0.50786 -0.50749 -0.50293 Alpha occ. eigenvalues -- -0.47912 -0.33743 -0.28097 Alpha virt. eigenvalues -- 0.14385 0.20714 0.28005 0.28798 0.30963 Alpha virt. eigenvalues -- 0.32788 0.33100 0.34125 0.37748 0.38020 Alpha virt. eigenvalues -- 0.38452 0.38824 0.41872 0.52997 0.53985 Alpha virt. eigenvalues -- 0.57295 0.57355 0.87989 0.88840 0.89388 Alpha virt. eigenvalues -- 0.93597 0.97950 0.98263 1.06937 1.07134 Alpha virt. eigenvalues -- 1.07499 1.09163 1.12098 1.14738 1.20024 Alpha virt. eigenvalues -- 1.26137 1.28943 1.29560 1.31543 1.33170 Alpha virt. eigenvalues -- 1.34297 1.38366 1.40647 1.41958 1.43382 Alpha virt. eigenvalues -- 1.45949 1.48829 1.61256 1.62710 1.67712 Alpha virt. eigenvalues -- 1.77701 1.95932 2.00100 2.28263 2.30839 Alpha virt. eigenvalues -- 2.75412 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303641 0.407702 0.438441 -0.049677 0.438407 -0.044489 2 H 0.407702 0.469015 -0.042472 0.002278 -0.042469 -0.002386 3 C 0.438441 -0.042472 5.373857 0.397044 -0.112775 0.003388 4 H -0.049677 0.002278 0.397044 0.474453 0.000550 -0.000042 5 C 0.438407 -0.042469 -0.112775 0.000550 5.373886 0.387646 6 H -0.044489 -0.002386 0.003388 -0.000042 0.387646 0.471751 7 H -0.044491 -0.002385 0.387652 -0.024078 0.003387 -0.000062 8 H -0.049667 0.002277 0.000548 0.001853 0.397043 -0.024083 9 C -0.052771 0.000011 -0.055978 -0.006410 -0.055977 0.001088 10 H 0.000012 0.000004 0.000219 0.000405 0.000221 -0.000017 11 C -0.055936 0.000218 0.093198 -0.021133 -0.018433 0.000187 12 H -0.006394 0.000403 -0.021100 0.000968 0.000463 -0.000011 13 C -0.055935 0.000221 -0.018433 0.000463 0.093227 -0.010561 14 H 0.001087 -0.000017 0.000187 -0.000011 -0.010580 -0.000293 15 H 0.001086 -0.000017 -0.010567 -0.000570 0.000187 0.000000 16 H -0.006390 0.000402 0.000462 -0.000005 -0.021102 -0.000570 7 8 9 10 11 12 1 C -0.044491 -0.049667 -0.052771 0.000012 -0.055936 -0.006394 2 H -0.002385 0.002277 0.000011 0.000004 0.000218 0.000403 3 C 0.387652 0.000548 -0.055978 0.000219 0.093198 -0.021100 4 H -0.024078 0.001853 -0.006410 0.000405 -0.021133 0.000968 5 C 0.003387 0.397043 -0.055977 0.000221 -0.018433 0.000463 6 H -0.000062 -0.024083 0.001088 -0.000017 0.000187 -0.000011 7 H 0.471729 -0.000042 0.001086 -0.000017 -0.010548 -0.000569 8 H -0.000042 0.474449 -0.006405 0.000404 0.000462 -0.000005 9 C 0.001086 -0.006405 5.303720 0.407701 0.438445 -0.049678 10 H -0.000017 0.000404 0.407701 0.469056 -0.042484 0.002279 11 C -0.010548 0.000462 0.438445 -0.042484 5.373855 0.397034 12 H -0.000569 -0.000005 -0.049678 0.002279 0.397034 0.474409 13 C 0.000187 -0.021134 0.438410 -0.042482 -0.112783 0.000548 14 H 0.000000 -0.000571 -0.044490 -0.002385 0.003388 -0.000042 15 H -0.000292 -0.000011 -0.044492 -0.002385 0.387653 -0.024068 16 H -0.000011 0.000968 -0.049668 0.002278 0.000546 0.001854 13 14 15 16 1 C -0.055935 0.001087 0.001086 -0.006390 2 H 0.000221 -0.000017 -0.000017 0.000402 3 C -0.018433 0.000187 -0.010567 0.000462 4 H 0.000463 -0.000011 -0.000570 -0.000005 5 C 0.093227 -0.010580 0.000187 -0.021102 6 H -0.010561 -0.000293 0.000000 -0.000570 7 H 0.000187 0.000000 -0.000292 -0.000011 8 H -0.021134 -0.000571 -0.000011 0.000968 9 C 0.438410 -0.044490 -0.044492 -0.049668 10 H -0.042482 -0.002385 -0.002385 0.002278 11 C -0.112783 0.003388 0.387653 0.000546 12 H 0.000548 -0.000042 -0.024068 0.001854 13 C 5.373883 0.387647 0.003388 0.397034 14 H 0.387647 0.471734 -0.000062 -0.024073 15 H 0.003388 -0.000062 0.471713 -0.000042 16 H 0.397034 -0.024073 -0.000042 0.474404 Mulliken atomic charges: 1 1 C -0.224627 2 H 0.207212 3 C -0.433670 4 H 0.223911 5 C -0.433681 6 H 0.218454 7 H 0.218454 8 H 0.223913 9 C -0.224591 10 H 0.207191 11 C -0.433668 12 H 0.223909 13 C -0.433679 14 H 0.218480 15 H 0.218480 16 H 0.223912 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017415 3 C 0.008695 5 C 0.008686 9 C -0.017400 11 C 0.008721 13 C 0.008713 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.7334 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3873 YY= -35.6404 ZZ= -36.8798 XY= -0.0001 XZ= 2.0286 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4181 YY= 3.3287 ZZ= 2.0894 XY= -0.0001 XZ= 2.0286 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0083 YYY= -0.0002 ZZZ= 0.0000 XYY= -0.0002 XXY= -0.0030 XXZ= -0.0056 XZZ= 0.0023 YZZ= 0.0014 YYZ= 0.0013 XYZ= -0.0004 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.4548 YYYY= -308.2873 ZZZZ= -86.4777 XXXY= -0.0007 XXXZ= 13.2084 YYYX= -0.0002 YYYZ= 0.0002 ZZZX= 2.6664 ZZZY= 0.0001 XXYY= -111.4282 XXZZ= -73.4535 YYZZ= -68.8301 XXYZ= 0.0001 YYXZ= 4.0348 ZZXY= -0.0001 N-N= 2.317874967424D+02 E-N=-1.001915583138D+03 KE= 2.312279246153D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000223510 0.000010205 -0.000106860 2 1 0.000123957 -0.000000439 0.000048683 3 6 0.000130890 -0.000067273 0.000113019 4 1 0.000091424 -0.000003362 0.000045393 5 6 0.000102564 0.000036950 0.000107834 6 1 -0.000058167 -0.000023582 -0.000011740 7 1 -0.000077820 0.000033523 -0.000018146 8 1 0.000086366 0.000014030 0.000041264 9 6 0.000204047 0.000011159 0.000123389 10 1 -0.000143446 -0.000000387 -0.000053519 11 6 -0.000108444 -0.000065726 -0.000102944 12 1 -0.000079376 0.000003959 -0.000051226 13 6 -0.000079407 0.000034728 -0.000096993 14 1 0.000043828 -0.000021275 0.000001126 15 1 0.000062830 0.000031234 0.000008233 16 1 -0.000075737 0.000006258 -0.000047512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000223510 RMS 0.000081253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062219 RMS 0.000021865 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016470 RMS(Int)= 0.00038055 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412828 0.000082 -0.277096 2 1 0 1.803632 0.000134 -1.279483 3 6 0 0.976707 1.206302 0.256837 4 1 0 0.821296 1.278311 1.317186 5 6 0 0.976380 -1.206263 0.256527 6 1 0 1.301019 -2.125494 -0.198805 7 1 0 1.301308 2.125551 -0.198010 8 1 0 0.821577 -1.278622 1.317050 9 6 0 -1.412675 0.000037 0.277188 10 1 0 -1.802690 0.000075 1.279885 11 6 0 -0.976856 1.206268 -0.256916 12 1 0 -0.821838 1.278240 -1.317315 13 6 0 -0.976451 -1.206289 -0.256607 14 1 0 -1.300734 -2.125541 0.198931 15 1 0 -1.301152 2.125518 0.198140 16 1 0 -0.822018 -1.278596 -1.317177 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075876 0.000000 3 C 1.389335 2.121067 0.000000 4 H 2.127326 3.056372 1.074094 0.000000 5 C 1.389427 2.121100 2.412565 2.705949 0.000000 6 H 2.129953 2.436961 3.378409 3.756894 1.075965 7 H 2.129862 2.437070 1.075765 1.801123 3.378338 8 H 2.127431 3.056409 2.706097 2.556933 1.074202 9 C 2.879357 3.573213 2.676684 2.776006 2.676410 10 H 3.572638 4.422208 3.197915 2.919004 3.197772 11 C 2.676916 3.198674 2.019988 2.390887 3.146278 12 H 2.776595 2.920288 2.391213 3.104914 3.447220 13 C 2.676641 3.198531 3.146275 3.447022 2.019123 14 H 3.479697 4.042436 4.036244 4.164098 2.456346 15 H 3.479801 4.042315 2.457040 2.544565 4.036252 16 H 2.776927 2.920720 3.447847 4.022204 2.390818 6 7 8 9 10 6 H 0.000000 7 H 4.251045 0.000000 8 H 1.801353 3.756853 0.000000 9 C 3.479739 3.479846 2.776358 0.000000 10 H 4.041977 4.041859 2.919456 1.075878 0.000000 11 C 4.036425 2.457353 3.447667 1.389316 2.121005 12 H 4.164492 2.545296 4.022218 2.127283 3.056342 13 C 2.456654 4.036432 2.390509 1.389406 2.121036 14 H 2.631978 4.999996 2.543947 2.129961 2.436938 15 H 4.999996 2.632438 4.164865 2.129872 2.437052 16 H 2.544656 4.165245 3.104925 2.127387 3.056379 11 12 13 14 15 11 C 0.000000 12 H 1.074084 0.000000 13 C 2.412557 2.705900 0.000000 14 H 3.378408 3.756869 1.075963 0.000000 15 H 1.075762 1.801173 3.378337 4.251059 0.000000 16 H 2.706044 2.556836 1.074192 1.801407 3.756827 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 -1.412828 -0.000067 -0.277096 2 1 0 -1.803632 -0.000118 -1.279483 3 6 0 -0.976712 -1.206289 0.256837 4 1 0 -0.821302 -1.278299 1.317186 5 6 0 -0.976375 1.206276 0.256527 6 1 0 -1.301010 2.125508 -0.198805 7 1 0 -1.301317 -2.125537 -0.198010 8 1 0 -0.821571 1.278634 1.317050 9 6 0 1.412675 -0.000034 0.277188 10 1 0 1.802690 -0.000074 1.279885 11 6 0 0.976851 -1.206263 -0.256916 12 1 0 0.821833 -1.278235 -1.317315 13 6 0 0.976456 1.206294 -0.256607 14 1 0 1.300742 2.125544 0.198931 15 1 0 1.301143 -2.125515 0.198140 16 1 0 0.822023 1.278601 -1.317177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906160 4.0352644 2.4719537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7759380308 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321185 A.U. after 8 cycles Convg = 0.4433D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306837 0.000108162 -0.000090778 2 1 0.000125782 0.000005485 0.000050355 3 6 0.000149402 -0.000243431 0.000089388 4 1 0.000071166 -0.000010475 0.000122671 5 6 -0.000012530 0.000013126 0.000104277 6 1 -0.000044994 -0.000048042 -0.000011549 7 1 -0.000021952 0.000164989 -0.000096352 8 1 0.000098511 0.000010239 0.000053960 9 6 0.000287374 0.000109180 0.000107320 10 1 -0.000145286 0.000005546 -0.000055192 11 6 -0.000127013 -0.000241876 -0.000079172 12 1 -0.000059156 -0.000003141 -0.000128623 13 6 0.000035707 0.000010852 -0.000093474 14 1 0.000030648 -0.000045737 0.000000941 15 1 0.000007052 0.000162665 0.000086442 16 1 -0.000087875 0.000002458 -0.000060216 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306837 RMS 0.000111552 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000148089 RMS 0.000035667 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00016472 RMS(Int)= 0.00038055 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00038055 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412828 0.000050 -0.277096 2 1 0 1.803632 0.000210 -1.279483 3 6 0 0.976346 1.206278 0.256747 4 1 0 0.821235 1.278277 1.317242 5 6 0 0.976741 -1.206287 0.256617 6 1 0 1.301089 -2.125457 -0.198592 7 1 0 1.301238 2.125588 -0.198223 8 1 0 0.821638 -1.278656 1.316994 9 6 0 -1.412675 0.000005 0.277188 10 1 0 -1.802690 0.000151 1.279885 11 6 0 -0.976495 1.206244 -0.256826 12 1 0 -0.821777 1.278206 -1.317371 13 6 0 -0.976812 -1.206313 -0.256697 14 1 0 -1.300804 -2.125504 0.198718 15 1 0 -1.301082 2.125555 0.198353 16 1 0 -0.822079 -1.278630 -1.317121 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075876 0.000000 3 C 1.389421 2.121086 0.000000 4 H 2.127383 3.056394 1.074195 0.000000 5 C 1.389342 2.121082 2.412565 2.705950 0.000000 6 H 2.129890 2.437075 3.378350 3.756783 1.075774 7 H 2.129926 2.436956 1.075956 1.801381 3.378397 8 H 2.127373 3.056388 2.706096 2.556933 1.074101 9 C 2.879357 3.573214 2.676366 2.775976 2.676728 10 H 3.572638 4.422208 3.197593 2.918901 3.198094 11 C 2.676599 3.198352 2.019245 2.390547 3.146278 12 H 2.776565 2.920185 2.390872 3.104944 3.447435 13 C 2.676959 3.198853 3.146275 3.447237 2.019867 14 H 3.479681 4.042432 4.036032 4.164117 2.456730 15 H 3.479817 4.042318 2.456656 2.544410 4.036464 16 H 2.776956 2.920823 3.447632 4.022204 2.391159 6 7 8 9 10 6 H 0.000000 7 H 4.251045 0.000000 8 H 1.801096 3.756963 0.000000 9 C 3.479723 3.479862 2.776387 0.000000 10 H 4.041973 4.041862 2.919559 1.075878 0.000000 11 C 4.036213 2.456969 3.447452 1.389401 2.121023 12 H 4.164510 2.545140 4.022218 2.127340 3.056363 13 C 2.457038 4.036643 2.390850 1.389321 2.121017 14 H 2.632053 4.999996 2.544102 2.129897 2.437052 15 H 4.999996 2.632364 4.164847 2.129936 2.436938 16 H 2.544812 4.165226 3.104895 2.127330 3.056357 11 12 13 14 15 11 C 0.000000 12 H 1.074185 0.000000 13 C 2.412557 2.705901 0.000000 14 H 3.378349 3.756758 1.075772 0.000000 15 H 1.075953 1.801431 3.378396 4.251059 0.000000 16 H 2.706043 2.556836 1.074091 1.801150 3.756937 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 -1.412828 -0.000053 -0.277096 2 1 0 -1.803632 -0.000211 -1.279483 3 6 0 -0.976351 -1.206283 0.256747 4 1 0 -0.821240 -1.278282 1.317242 5 6 0 -0.976737 1.206282 0.256617 6 1 0 -1.301081 2.125454 -0.198592 7 1 0 -1.301246 -2.125591 -0.198223 8 1 0 -0.821633 1.278650 1.316994 9 6 0 1.412675 -0.000019 0.277188 10 1 0 1.802690 -0.000166 1.279885 11 6 0 0.976491 -1.206256 -0.256826 12 1 0 0.821772 -1.278217 -1.317371 13 6 0 0.976817 1.206300 -0.256697 14 1 0 1.300812 2.125490 0.198718 15 1 0 1.301073 -2.125568 0.198353 16 1 0 0.822084 1.278618 -1.317121 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906162 4.0352643 2.4719537 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7759377429 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619321156 A.U. after 8 cycles Convg = 0.2391D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000306850 -0.000087714 -0.000090789 2 1 0.000125765 -0.000006361 0.000050349 3 6 0.000015810 -0.000043450 0.000109468 4 1 0.000103563 0.000000413 0.000058067 5 6 0.000121087 0.000213054 0.000084220 6 1 -0.000002360 -0.000154999 -0.000089969 7 1 -0.000064639 0.000057996 -0.000017947 8 1 0.000066129 0.000021105 0.000118567 9 6 0.000287393 -0.000086820 0.000107331 10 1 -0.000145269 -0.000006318 -0.000055186 11 6 0.000006655 -0.000041843 -0.000099431 12 1 -0.000091509 0.000007743 -0.000063908 13 6 -0.000097999 0.000210823 -0.000073242 14 1 -0.000011882 -0.000152660 0.000079358 15 1 0.000049641 0.000055709 0.000008041 16 1 -0.000055537 0.000013323 -0.000124928 ------------------------------------------------------------------- Cartesian Forces: Max 0.000306850 RMS 0.000106694 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000142454 RMS 0.000034509 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 -- first step. ITU= 0 Eigenvalues --- -0.03392 0.01383 0.02271 0.02297 0.03265 Eigenvalues --- 0.03812 0.04366 0.05250 0.05335 0.05439 Eigenvalues --- 0.05675 0.06342 0.06386 0.06647 0.06663 Eigenvalues --- 0.10175 0.11201 0.11236 0.12901 0.14135 Eigenvalues --- 0.14485 0.14575 0.14761 0.14976 0.15127 Eigenvalues --- 0.15288 0.15299 0.18100 0.28681 0.28694 Eigenvalues --- 0.30418 0.31172 0.31697 0.32028 0.32547 Eigenvalues --- 0.33507 0.36497 0.36497 0.41444 0.45344 Eigenvalues --- 0.47428 0.47494 Eigenvectors required to have negative eigenvalues: R12 R6 R15 R13 R16 1 -0.36934 0.35386 -0.23668 -0.23661 0.22517 R8 R14 R17 R7 R9 1 0.22510 -0.16567 -0.16559 0.15232 0.15223 RFO step: Lambda0=1.548350947D-09 Lambda=-1.50792197D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00040729 RMS(Int)= 0.00000018 Iteration 2 RMS(Cart)= 0.00000014 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03311 0.00000 0.00000 -0.00001 -0.00001 2.03310 R2 2.62554 -0.00004 0.00000 -0.00011 -0.00011 2.62543 R3 2.62556 -0.00002 0.00000 -0.00018 -0.00018 2.62538 R4 2.02996 0.00000 0.00000 -0.00001 -0.00001 2.02995 R5 2.03333 0.00002 0.00000 0.00008 0.00008 2.03341 R6 3.81558 0.00003 0.00000 0.00207 0.00207 3.81766 R7 4.51801 0.00006 0.00000 0.00209 0.00209 4.52010 R8 4.64236 -0.00001 0.00000 0.00085 0.00085 4.64321 R9 4.51740 0.00006 0.00000 0.00216 0.00216 4.51956 R10 2.03334 0.00001 0.00000 0.00007 0.00007 2.03341 R11 2.02997 0.00000 0.00000 -0.00002 -0.00002 2.02996 R12 3.81536 0.00003 0.00000 0.00214 0.00214 3.81749 R13 4.64177 0.00000 0.00000 0.00102 0.00102 4.64279 R14 4.51791 0.00005 0.00000 0.00194 0.00194 4.51985 R15 4.64235 -0.00001 0.00000 0.00088 0.00088 4.64324 R16 4.64295 -0.00001 0.00000 0.00071 0.00071 4.64366 R17 4.51733 0.00006 0.00000 0.00200 0.00200 4.51933 R18 2.03312 0.00000 0.00000 0.00000 0.00000 2.03312 R19 2.62551 -0.00003 0.00000 -0.00009 -0.00009 2.62542 R20 2.62552 -0.00001 0.00000 -0.00015 -0.00015 2.62537 R21 2.02994 0.00001 0.00000 0.00000 0.00000 2.02994 R22 2.03332 0.00001 0.00000 0.00008 0.00008 2.03340 R23 2.03334 0.00001 0.00000 0.00006 0.00006 2.03340 R24 2.02995 0.00001 0.00000 0.00000 0.00000 2.02995 A1 2.06232 0.00001 0.00000 0.00017 0.00017 2.06249 A2 2.06234 0.00001 0.00000 0.00015 0.00015 2.06249 A3 2.10327 -0.00001 0.00000 0.00012 0.00012 2.10339 A4 2.07476 -0.00001 0.00000 0.00006 0.00006 2.07482 A5 2.07656 0.00002 0.00000 0.00032 0.00032 2.07688 A6 1.77819 0.00000 0.00000 -0.00027 -0.00027 1.77792 A7 1.58007 -0.00001 0.00000 -0.00014 -0.00014 1.57994 A8 2.22286 0.00000 0.00000 -0.00028 -0.00028 2.22258 A9 1.98639 0.00000 0.00000 0.00008 0.00008 1.98647 A10 2.14057 0.00002 0.00000 -0.00006 -0.00006 2.14051 A11 1.43494 0.00003 0.00000 0.00017 0.00017 1.43511 A12 1.49376 -0.00002 0.00000 -0.00056 -0.00056 1.49320 A13 1.52100 -0.00005 0.00000 -0.00068 -0.00068 1.52032 A14 0.76106 0.00000 0.00000 -0.00022 -0.00022 0.76084 A15 2.07658 0.00001 0.00000 0.00031 0.00031 2.07689 A16 2.07482 -0.00001 0.00000 0.00007 0.00007 2.07489 A17 1.77833 -0.00001 0.00000 -0.00030 -0.00030 1.77802 A18 2.22307 0.00000 0.00000 -0.00034 -0.00034 2.22274 A19 1.58041 -0.00001 0.00000 -0.00024 -0.00024 1.58017 A20 1.98632 0.00001 0.00000 0.00013 0.00013 1.98645 A21 1.52089 -0.00004 0.00000 -0.00064 -0.00064 1.52025 A22 1.49332 -0.00001 0.00000 -0.00045 -0.00045 1.49288 A23 1.43476 0.00003 0.00000 0.00012 0.00012 1.43489 A24 2.14060 0.00002 0.00000 -0.00015 -0.00015 2.14046 A25 0.76111 0.00000 0.00000 -0.00021 -0.00021 0.76090 A26 2.06225 0.00002 0.00000 0.00021 0.00021 2.06246 A27 2.06226 0.00002 0.00000 0.00020 0.00019 2.06245 A28 2.10331 -0.00003 0.00000 0.00007 0.00007 2.10337 A29 1.77797 0.00000 0.00000 -0.00022 -0.00022 1.77775 A30 0.76103 0.00000 0.00000 -0.00021 -0.00021 0.76082 A31 1.57982 0.00000 0.00000 -0.00009 -0.00009 1.57974 A32 2.14102 0.00001 0.00000 -0.00012 -0.00012 2.14091 A33 1.49333 -0.00001 0.00000 -0.00047 -0.00047 1.49286 A34 2.22256 0.00001 0.00000 -0.00021 -0.00021 2.22235 A35 1.43538 0.00002 0.00000 0.00011 0.00011 1.43549 A36 1.52072 -0.00004 0.00000 -0.00061 -0.00061 1.52011 A37 2.07473 0.00000 0.00000 0.00008 0.00008 2.07481 A38 2.07661 0.00001 0.00000 0.00027 0.00027 2.07688 A39 1.98650 0.00000 0.00000 0.00006 0.00006 1.98655 A40 1.77812 0.00000 0.00000 -0.00025 -0.00025 1.77786 A41 0.76108 0.00000 0.00000 -0.00020 -0.00020 0.76088 A42 2.22278 0.00001 0.00000 -0.00026 -0.00026 2.22251 A43 1.52062 -0.00003 0.00000 -0.00057 -0.00057 1.52004 A44 1.43518 0.00002 0.00000 0.00007 0.00007 1.43525 A45 1.58017 -0.00001 0.00000 -0.00019 -0.00019 1.57998 A46 1.49290 0.00000 0.00000 -0.00036 -0.00036 1.49254 A47 2.14104 0.00001 0.00000 -0.00020 -0.00020 2.14084 A48 2.07663 0.00001 0.00000 0.00026 0.00026 2.07689 A49 2.07479 -0.00001 0.00000 0.00008 0.00008 2.07488 A50 1.98643 0.00000 0.00000 0.00010 0.00010 1.98654 D1 -2.87302 0.00003 0.00000 0.00099 0.00099 -2.87203 D2 -0.31872 0.00005 0.00000 0.00186 0.00186 -0.31687 D3 1.59064 0.00002 0.00000 0.00092 0.00092 1.59155 D4 1.16914 0.00003 0.00000 0.00113 0.00113 1.17026 D5 1.61095 0.00000 0.00000 0.00090 0.00090 1.61185 D6 0.62588 0.00001 0.00000 -0.00041 -0.00041 0.62547 D7 -3.10301 0.00002 0.00000 0.00046 0.00046 -3.10255 D8 -1.19365 -0.00001 0.00000 -0.00048 -0.00048 -1.19413 D9 -1.61515 0.00000 0.00000 -0.00027 -0.00027 -1.61542 D10 -1.17333 -0.00003 0.00000 -0.00050 -0.00050 -1.17383 D11 0.31837 -0.00004 0.00000 -0.00176 -0.00176 0.31661 D12 2.87266 -0.00003 0.00000 -0.00079 -0.00079 2.87188 D13 -1.59080 -0.00001 0.00000 -0.00088 -0.00088 -1.59168 D14 -1.61136 0.00000 0.00000 -0.00079 -0.00079 -1.61216 D15 -1.16918 -0.00002 0.00000 -0.00110 -0.00110 -1.17029 D16 3.10265 -0.00001 0.00000 -0.00036 -0.00036 3.10229 D17 -0.62624 0.00000 0.00000 0.00061 0.00061 -0.62562 D18 1.19348 0.00001 0.00000 0.00052 0.00052 1.19400 D19 1.17292 0.00003 0.00000 0.00061 0.00061 1.17353 D20 1.61510 0.00000 0.00000 0.00030 0.00030 1.61540 D21 0.95912 0.00002 0.00000 0.00005 0.00005 0.95917 D22 -0.95870 -0.00002 0.00000 -0.00017 -0.00017 -0.95887 D23 1.58986 0.00002 0.00000 0.00109 0.00109 1.59095 D24 1.16828 0.00003 0.00000 0.00132 0.00132 1.16960 D25 1.61008 0.00001 0.00000 0.00108 0.00108 1.61116 D26 -2.87351 0.00004 0.00000 0.00115 0.00115 -2.87236 D27 -0.31895 0.00005 0.00000 0.00191 0.00191 -0.31703 D28 -1.19406 -0.00001 0.00000 -0.00042 -0.00042 -1.19448 D29 -1.61564 0.00000 0.00000 -0.00019 -0.00019 -1.61583 D30 -1.17383 -0.00003 0.00000 -0.00044 -0.00044 -1.17427 D31 0.62576 0.00001 0.00000 -0.00036 -0.00036 0.62540 D32 -3.10286 0.00002 0.00000 0.00040 0.00040 -3.10246 D33 -1.59002 -0.00002 0.00000 -0.00106 -0.00106 -1.59108 D34 -1.61049 0.00000 0.00000 -0.00097 -0.00097 -1.61146 D35 -1.16833 -0.00003 0.00000 -0.00129 -0.00129 -1.16962 D36 0.31860 -0.00004 0.00000 -0.00181 -0.00181 0.31678 D37 2.87317 -0.00004 0.00000 -0.00095 -0.00095 2.87221 D38 1.19389 0.00001 0.00000 0.00046 0.00046 1.19435 D39 1.17342 0.00003 0.00000 0.00054 0.00054 1.17397 D40 1.61558 0.00000 0.00000 0.00022 0.00022 1.61581 D41 3.10251 -0.00001 0.00000 -0.00030 -0.00030 3.10221 D42 -0.62611 0.00000 0.00000 0.00056 0.00056 -0.62554 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.002009 0.001800 NO RMS Displacement 0.000407 0.001200 YES Predicted change in Energy=-7.532450D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412726 0.000037 -0.277090 2 1 0 1.804220 0.000106 -1.279204 3 6 0 0.976835 1.206292 0.256905 4 1 0 0.821966 1.278369 1.317437 5 6 0 0.976874 -1.206275 0.256736 6 1 0 1.300967 -2.125693 -0.198771 7 1 0 1.301103 2.125776 -0.198341 8 1 0 0.822126 -1.278607 1.317274 9 6 0 -1.412589 -0.000007 0.277200 10 1 0 -1.803481 0.000048 1.279556 11 6 0 -0.976934 1.206251 -0.256963 12 1 0 -0.822408 1.278290 -1.317545 13 6 0 -0.976895 -1.206295 -0.256795 14 1 0 -1.300718 -2.125724 0.198870 15 1 0 -1.300986 2.125724 0.198446 16 1 0 -0.822474 -1.278576 -1.317381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075872 0.000000 3 C 1.389317 2.121104 0.000000 4 H 2.127357 3.056358 1.074201 0.000000 5 C 1.389290 2.121077 2.412568 2.706020 0.000000 6 H 2.130106 2.437133 3.378584 3.757123 1.076035 7 H 2.130123 2.437183 1.076034 1.801459 3.378577 8 H 2.127377 3.056356 2.706112 2.556976 1.074207 9 C 2.879174 3.573549 2.676737 2.776613 2.676759 10 H 3.573112 4.422980 3.198593 2.920362 3.198711 11 C 2.676907 3.199153 2.020216 2.391648 3.146671 12 H 2.777103 2.921370 2.391935 3.105978 3.448020 13 C 2.676926 3.199269 3.146669 3.447849 2.020130 14 H 3.479680 4.042832 4.036452 4.164712 2.456860 15 H 3.479786 4.042772 2.457080 2.545011 4.036616 16 H 2.777260 2.921644 3.448254 4.022986 2.391803 6 7 8 9 10 6 H 0.000000 7 H 4.251469 0.000000 8 H 1.801454 3.757170 0.000000 9 C 3.479724 3.479830 2.776783 0.000000 10 H 4.042502 4.042442 2.920650 1.075878 0.000000 11 C 4.036592 2.457318 3.448095 1.389311 2.121084 12 H 4.165031 2.545613 4.022995 2.127339 3.056360 13 C 2.457095 4.036754 2.391527 1.389284 2.121056 14 H 2.631898 5.000250 2.544583 2.130099 2.437121 15 H 5.000249 2.632168 4.165196 2.130116 2.437170 16 H 2.545171 4.165506 3.105819 2.127360 3.056359 11 12 13 14 15 11 C 0.000000 12 H 1.074198 0.000000 13 C 2.412546 2.705960 0.000000 14 H 3.378562 3.757074 1.076031 0.000000 15 H 1.076029 1.801502 3.378554 4.251448 0.000000 16 H 2.706051 2.556866 1.074203 1.801498 3.757122 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 -1.412717 -0.000036 -0.277096 2 1 0 -1.804211 -0.000103 -1.279210 3 6 0 -0.976832 -1.206294 0.256898 4 1 0 -0.821963 -1.278371 1.317431 5 6 0 -0.976859 1.206274 0.256729 6 1 0 -1.300948 2.125693 -0.198777 7 1 0 -1.301104 -2.125776 -0.198348 8 1 0 -0.822112 1.278605 1.317268 9 6 0 1.412598 -0.000005 0.277193 10 1 0 1.803490 -0.000062 1.279549 11 6 0 0.976937 -1.206262 -0.256970 12 1 0 0.822411 -1.278300 -1.317551 13 6 0 0.976909 1.206284 -0.256801 14 1 0 1.300737 2.125712 0.198864 15 1 0 1.300986 -2.125736 0.198440 16 1 0 0.822489 1.278566 -1.317387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903101 4.0342257 2.4715695 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 231.7605660304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.619322158 A.U. after 8 cycles Convg = 0.7624D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000135626 0.000017955 -0.000100993 2 1 0.000059684 0.000001423 0.000026383 3 6 0.000035957 -0.000016412 0.000030516 4 1 0.000037353 -0.000004078 0.000037994 5 6 0.000026822 -0.000011602 0.000044041 6 1 -0.000025682 0.000019471 0.000011122 7 1 -0.000037986 -0.000016937 0.000005932 8 1 0.000040791 0.000010254 0.000034728 9 6 0.000128611 0.000017895 0.000096601 10 1 -0.000071277 0.000001396 -0.000033841 11 6 -0.000027782 -0.000019270 -0.000015166 12 1 -0.000026248 0.000000285 -0.000038798 13 6 -0.000018125 -0.000008738 -0.000028665 14 1 0.000016004 0.000016951 -0.000019686 15 1 0.000028139 -0.000014478 -0.000014557 16 1 -0.000030634 0.000005885 -0.000035612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000135626 RMS 0.000043017 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000030444 RMS 0.000012400 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 --- -0.03391 0.01228 0.01966 0.02271 0.03265 Eigenvalues --- 0.03810 0.04406 0.05080 0.05251 0.05334 Eigenvalues --- 0.05672 0.06341 0.06383 0.06657 0.06662 Eigenvalues --- 0.10177 0.11204 0.11238 0.12834 0.14137 Eigenvalues --- 0.14496 0.14581 0.14751 0.14976 0.15126 Eigenvalues --- 0.15291 0.15298 0.18098 0.28681 0.28694 Eigenvalues --- 0.30420 0.31175 0.31704 0.32031 0.32551 Eigenvalues --- 0.33501 0.36497 0.36497 0.41440 0.45340 Eigenvalues --- 0.47428 0.47476 Eigenvectors required to have negative eigenvalues: R12 R6 R15 R13 R16 1 -0.36695 0.35631 -0.23515 -0.23513 0.22679 R8 R17 R14 R7 R9 1 0.22667 -0.16426 -0.16426 0.15392 0.15376 RFO step: Lambda0=1.808169378D-10 Lambda=-5.42375497D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026390 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 0.00000 0.00000 -0.00001 -0.00001 2.03309 R2 2.62543 -0.00003 0.00000 -0.00012 -0.00012 2.62531 R3 2.62538 -0.00001 0.00000 -0.00007 -0.00007 2.62531 R4 2.02995 0.00002 0.00000 0.00010 0.00010 2.03004 R5 2.03341 -0.00002 0.00000 -0.00009 -0.00009 2.03332 R6 3.81766 0.00000 0.00000 0.00053 0.00053 3.81818 R7 4.52010 0.00002 0.00000 0.00090 0.00090 4.52100 R8 4.64321 -0.00001 0.00000 0.00003 0.00003 4.64324 R9 4.51956 0.00002 0.00000 0.00103 0.00103 4.52059 R10 2.03341 -0.00002 0.00000 -0.00009 -0.00009 2.03332 R11 2.02996 0.00001 0.00000 0.00008 0.00008 2.03004 R12 3.81749 0.00000 0.00000 0.00058 0.00058 3.81807 R13 4.64279 -0.00001 0.00000 0.00021 0.00021 4.64300 R14 4.51985 0.00002 0.00000 0.00090 0.00090 4.52075 R15 4.64324 -0.00001 0.00000 0.00004 0.00004 4.64328 R16 4.64366 -0.00002 0.00000 -0.00014 -0.00014 4.64352 R17 4.51933 0.00003 0.00000 0.00102 0.00102 4.52035 R18 2.03312 -0.00001 0.00000 -0.00003 -0.00003 2.03309 R19 2.62542 -0.00003 0.00000 -0.00011 -0.00011 2.62531 R20 2.62537 -0.00001 0.00000 -0.00006 -0.00006 2.62530 R21 2.02994 0.00002 0.00000 0.00010 0.00010 2.03004 R22 2.03340 -0.00002 0.00000 -0.00008 -0.00008 2.03332 R23 2.03340 -0.00002 0.00000 -0.00008 -0.00008 2.03332 R24 2.02995 0.00002 0.00000 0.00008 0.00008 2.03003 A1 2.06249 0.00001 0.00000 0.00028 0.00027 2.06276 A2 2.06249 0.00001 0.00000 0.00030 0.00030 2.06278 A3 2.10339 -0.00001 0.00000 -0.00016 -0.00016 2.10323 A4 2.07482 0.00000 0.00000 0.00007 0.00007 2.07490 A5 2.07688 0.00000 0.00000 0.00005 0.00005 2.07694 A6 1.77792 0.00000 0.00000 -0.00021 -0.00021 1.77771 A7 1.57994 -0.00001 0.00000 -0.00023 -0.00023 1.57970 A8 2.22258 0.00000 0.00000 -0.00020 -0.00020 2.22237 A9 1.98647 0.00000 0.00000 0.00002 0.00002 1.98649 A10 2.14051 0.00001 0.00000 0.00022 0.00022 2.14072 A11 1.43511 0.00002 0.00000 0.00031 0.00031 1.43542 A12 1.49320 0.00000 0.00000 -0.00025 -0.00025 1.49295 A13 1.52032 -0.00001 0.00000 -0.00034 -0.00034 1.51998 A14 0.76084 0.00000 0.00000 -0.00007 -0.00007 0.76076 A15 2.07689 0.00000 0.00000 0.00004 0.00004 2.07694 A16 2.07489 -0.00001 0.00000 0.00006 0.00006 2.07495 A17 1.77802 0.00000 0.00000 -0.00024 -0.00024 1.77778 A18 2.22274 -0.00001 0.00000 -0.00026 -0.00026 2.22248 A19 1.58017 -0.00001 0.00000 -0.00030 -0.00030 1.57987 A20 1.98645 0.00000 0.00000 0.00004 0.00004 1.98649 A21 1.52025 -0.00001 0.00000 -0.00028 -0.00028 1.51997 A22 1.49288 0.00000 0.00000 -0.00013 -0.00013 1.49275 A23 1.43489 0.00002 0.00000 0.00034 0.00034 1.43522 A24 2.14046 0.00001 0.00000 0.00019 0.00019 2.14065 A25 0.76090 0.00000 0.00000 -0.00009 -0.00009 0.76081 A26 2.06246 0.00001 0.00000 0.00029 0.00029 2.06275 A27 2.06245 0.00001 0.00000 0.00031 0.00031 2.06277 A28 2.10337 -0.00002 0.00000 -0.00016 -0.00016 2.10321 A29 1.77775 0.00000 0.00000 -0.00015 -0.00015 1.77760 A30 0.76082 0.00000 0.00000 -0.00006 -0.00006 0.76076 A31 1.57974 -0.00001 0.00000 -0.00016 -0.00016 1.57957 A32 2.14091 0.00001 0.00000 0.00012 0.00012 2.14103 A33 1.49286 0.00000 0.00000 -0.00013 -0.00013 1.49273 A34 2.22235 0.00000 0.00000 -0.00012 -0.00012 2.22223 A35 1.43549 0.00001 0.00000 0.00021 0.00021 1.43570 A36 1.52011 -0.00001 0.00000 -0.00026 -0.00026 1.51984 A37 2.07481 0.00000 0.00000 0.00006 0.00006 2.07487 A38 2.07688 0.00000 0.00000 0.00005 0.00005 2.07693 A39 1.98655 0.00000 0.00000 -0.00001 -0.00001 1.98655 A40 1.77786 0.00000 0.00000 -0.00018 -0.00018 1.77768 A41 0.76088 0.00000 0.00000 -0.00008 -0.00008 0.76080 A42 2.22251 0.00000 0.00000 -0.00018 -0.00018 2.22233 A43 1.52004 0.00000 0.00000 -0.00020 -0.00020 1.51984 A44 1.43525 0.00001 0.00000 0.00025 0.00025 1.43550 A45 1.57998 -0.00001 0.00000 -0.00024 -0.00024 1.57974 A46 1.49254 0.00001 0.00000 -0.00001 -0.00001 1.49253 A47 2.14084 0.00001 0.00000 0.00011 0.00011 2.14095 A48 2.07689 0.00000 0.00000 0.00004 0.00004 2.07693 A49 2.07488 -0.00001 0.00000 0.00004 0.00004 2.07492 A50 1.98654 0.00000 0.00000 0.00001 0.00001 1.98654 D1 -2.87203 0.00002 0.00000 0.00110 0.00110 -2.87093 D2 -0.31687 0.00002 0.00000 0.00138 0.00138 -0.31548 D3 1.59155 0.00001 0.00000 0.00085 0.00085 1.59240 D4 1.17026 0.00001 0.00000 0.00097 0.00097 1.17123 D5 1.61185 0.00000 0.00000 0.00073 0.00073 1.61258 D6 0.62547 0.00000 0.00000 -0.00025 -0.00025 0.62522 D7 -3.10255 0.00000 0.00000 0.00003 0.00003 -3.10252 D8 -1.19413 -0.00001 0.00000 -0.00050 -0.00050 -1.19464 D9 -1.61542 -0.00001 0.00000 -0.00038 -0.00038 -1.61580 D10 -1.17383 -0.00002 0.00000 -0.00062 -0.00062 -1.17445 D11 0.31661 -0.00001 0.00000 -0.00127 -0.00127 0.31534 D12 2.87188 -0.00002 0.00000 -0.00100 -0.00100 2.87087 D13 -1.59168 -0.00001 0.00000 -0.00081 -0.00081 -1.59249 D14 -1.61216 0.00000 0.00000 -0.00065 -0.00065 -1.61281 D15 -1.17029 -0.00001 0.00000 -0.00095 -0.00095 -1.17124 D16 3.10229 0.00001 0.00000 0.00008 0.00008 3.10237 D17 -0.62562 0.00000 0.00000 0.00034 0.00034 -0.62528 D18 1.19400 0.00001 0.00000 0.00054 0.00054 1.19454 D19 1.17353 0.00002 0.00000 0.00070 0.00070 1.17423 D20 1.61540 0.00001 0.00000 0.00039 0.00039 1.61579 D21 0.95917 0.00002 0.00000 0.00030 0.00030 0.95947 D22 -0.95887 -0.00002 0.00000 -0.00037 -0.00037 -0.95924 D23 1.59095 0.00002 0.00000 0.00108 0.00108 1.59203 D24 1.16960 0.00002 0.00000 0.00121 0.00121 1.17081 D25 1.61116 0.00000 0.00000 0.00099 0.00099 1.61215 D26 -2.87236 0.00002 0.00000 0.00127 0.00127 -2.87109 D27 -0.31703 0.00002 0.00000 0.00145 0.00145 -0.31558 D28 -1.19448 -0.00001 0.00000 -0.00038 -0.00038 -1.19486 D29 -1.61583 0.00000 0.00000 -0.00025 -0.00025 -1.61608 D30 -1.17427 -0.00002 0.00000 -0.00047 -0.00047 -1.17474 D31 0.62540 0.00000 0.00000 -0.00019 -0.00019 0.62521 D32 -3.10246 -0.00001 0.00000 -0.00001 -0.00001 -3.10247 D33 -1.59108 -0.00001 0.00000 -0.00104 -0.00104 -1.59212 D34 -1.61146 0.00000 0.00000 -0.00091 -0.00091 -1.61238 D35 -1.16962 -0.00002 0.00000 -0.00120 -0.00120 -1.17082 D36 0.31678 -0.00001 0.00000 -0.00135 -0.00135 0.31544 D37 2.87221 -0.00002 0.00000 -0.00118 -0.00118 2.87103 D38 1.19435 0.00001 0.00000 0.00041 0.00041 1.19476 D39 1.17397 0.00002 0.00000 0.00054 0.00054 1.17451 D40 1.61581 0.00000 0.00000 0.00026 0.00026 1.61607 D41 3.10221 0.00001 0.00000 0.00011 0.00011 3.10232 D42 -0.62554 0.00000 0.00000 0.00028 0.00028 -0.62526 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.001593 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-2.711065D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(1,5) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,7) 1.076 -DE/DX = 0.0 ! ! R6 R(3,11) 2.0202 -DE/DX = 0.0 ! ! R7 R(3,12) 2.3919 -DE/DX = 0.0 ! ! R8 R(3,15) 2.4571 -DE/DX = 0.0 ! ! R9 R(4,11) 2.3916 -DE/DX = 0.0 ! ! R10 R(5,6) 1.076 -DE/DX = 0.0 ! ! R11 R(5,8) 1.0742 -DE/DX = 0.0 ! ! R12 R(5,13) 2.0201 -DE/DX = 0.0 ! ! R13 R(5,14) 2.4569 -DE/DX = 0.0 ! ! R14 R(5,16) 2.3918 -DE/DX = 0.0 ! ! R15 R(6,13) 2.4571 -DE/DX = 0.0 ! ! R16 R(7,11) 2.4573 -DE/DX = 0.0 ! ! R17 R(8,13) 2.3915 -DE/DX = 0.0 ! ! R18 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R19 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R20 R(9,13) 1.3893 -DE/DX = 0.0 ! ! R21 R(11,12) 1.0742 -DE/DX = 0.0 ! ! R22 R(11,15) 1.076 -DE/DX = 0.0 ! ! R23 R(13,14) 1.076 -DE/DX = 0.0 ! ! R24 R(13,16) 1.0742 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1719 -DE/DX = 0.0 ! ! A2 A(2,1,5) 118.1717 -DE/DX = 0.0 ! ! A3 A(3,1,5) 120.5153 -DE/DX = 0.0 ! ! A4 A(1,3,4) 118.8787 -DE/DX = 0.0 ! ! A5 A(1,3,7) 118.9965 -DE/DX = 0.0 ! ! A6 A(1,3,11) 101.867 -DE/DX = 0.0 ! ! A7 A(1,3,12) 90.5237 -DE/DX = 0.0 ! ! A8 A(1,3,15) 127.3442 -DE/DX = 0.0 ! ! A9 A(4,3,7) 113.8163 -DE/DX = 0.0 ! ! A10 A(4,3,12) 122.6421 -DE/DX = 0.0 ! ! A11 A(4,3,15) 82.2257 -DE/DX = 0.0 ! ! A12 A(7,3,12) 85.5539 -DE/DX = 0.0 ! ! A13 A(7,3,15) 87.1081 -DE/DX = 0.0 ! ! A14 A(12,3,15) 43.5928 -DE/DX = 0.0 ! ! A15 A(1,5,6) 118.9971 -DE/DX = 0.0 ! ! A16 A(1,5,8) 118.8825 -DE/DX = 0.0 ! ! A17 A(1,5,13) 101.8733 -DE/DX = 0.0 ! ! A18 A(1,5,14) 127.3534 -DE/DX = 0.0 ! ! A19 A(1,5,16) 90.5373 -DE/DX = 0.0 ! ! A20 A(6,5,8) 113.8152 -DE/DX = 0.0 ! ! A21 A(6,5,14) 87.1041 -DE/DX = 0.0 ! ! A22 A(6,5,16) 85.5355 -DE/DX = 0.0 ! ! A23 A(8,5,14) 82.2129 -DE/DX = 0.0 ! ! A24 A(8,5,16) 122.6391 -DE/DX = 0.0 ! ! A25 A(14,5,16) 43.5961 -DE/DX = 0.0 ! ! A26 A(10,9,11) 118.1701 -DE/DX = 0.0 ! ! A27 A(10,9,13) 118.1699 -DE/DX = 0.0 ! ! A28 A(11,9,13) 120.5144 -DE/DX = 0.0 ! ! A29 A(3,11,9) 101.8578 -DE/DX = 0.0 ! ! A30 A(4,11,7) 43.5918 -DE/DX = 0.0 ! ! A31 A(4,11,9) 90.5123 -DE/DX = 0.0 ! ! A32 A(4,11,12) 122.6649 -DE/DX = 0.0 ! ! A33 A(4,11,15) 85.5345 -DE/DX = 0.0 ! ! A34 A(7,11,9) 127.3312 -DE/DX = 0.0 ! ! A35 A(7,11,12) 82.2473 -DE/DX = 0.0 ! ! A36 A(7,11,15) 87.0957 -DE/DX = 0.0 ! ! A37 A(9,11,12) 118.8778 -DE/DX = 0.0 ! ! A38 A(9,11,15) 118.9966 -DE/DX = 0.0 ! ! A39 A(12,11,15) 113.8211 -DE/DX = 0.0 ! ! A40 A(5,13,9) 101.8642 -DE/DX = 0.0 ! ! A41 A(6,13,8) 43.595 -DE/DX = 0.0 ! ! A42 A(6,13,9) 127.3406 -DE/DX = 0.0 ! ! A43 A(6,13,14) 87.0919 -DE/DX = 0.0 ! ! A44 A(6,13,16) 82.2338 -DE/DX = 0.0 ! ! A45 A(8,13,9) 90.5261 -DE/DX = 0.0 ! ! A46 A(8,13,14) 85.5164 -DE/DX = 0.0 ! ! A47 A(8,13,16) 122.6611 -DE/DX = 0.0 ! ! A48 A(9,13,14) 118.9973 -DE/DX = 0.0 ! ! A49 A(9,13,16) 118.8817 -DE/DX = 0.0 ! ! A50 A(14,13,16) 113.8201 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -164.5554 -DE/DX = 0.0 ! ! D2 D(2,1,3,7) -18.1551 -DE/DX = 0.0 ! ! D3 D(2,1,3,11) 91.1892 -DE/DX = 0.0 ! ! D4 D(2,1,3,12) 67.0511 -DE/DX = 0.0 ! ! D5 D(2,1,3,15) 92.3523 -DE/DX = 0.0 ! ! D6 D(5,1,3,4) 35.8366 -DE/DX = 0.0 ! ! D7 D(5,1,3,7) -177.7631 -DE/DX = 0.0 ! ! D8 D(5,1,3,11) -68.4187 -DE/DX = 0.0 ! ! D9 D(5,1,3,12) -92.5569 -DE/DX = 0.0 ! ! D10 D(5,1,3,15) -67.2556 -DE/DX = 0.0 ! ! D11 D(2,1,5,6) 18.1403 -DE/DX = 0.0 ! ! D12 D(2,1,5,8) 164.5463 -DE/DX = 0.0 ! ! D13 D(2,1,5,13) -91.1966 -DE/DX = 0.0 ! ! D14 D(2,1,5,14) -92.3697 -DE/DX = 0.0 ! ! D15 D(2,1,5,16) -67.0524 -DE/DX = 0.0 ! ! D16 D(3,1,5,6) 177.7483 -DE/DX = 0.0 ! ! D17 D(3,1,5,8) -35.8457 -DE/DX = 0.0 ! ! D18 D(3,1,5,13) 68.4114 -DE/DX = 0.0 ! ! D19 D(3,1,5,14) 67.2383 -DE/DX = 0.0 ! ! D20 D(3,1,5,16) 92.5556 -DE/DX = 0.0 ! ! D21 D(1,3,11,9) 54.9566 -DE/DX = 0.0 ! ! D22 D(1,5,13,9) -54.9392 -DE/DX = 0.0 ! ! D23 D(10,9,11,3) 91.1547 -DE/DX = 0.0 ! ! D24 D(10,9,11,4) 67.013 -DE/DX = 0.0 ! ! D25 D(10,9,11,7) 92.3126 -DE/DX = 0.0 ! ! D26 D(10,9,11,12) -164.574 -DE/DX = 0.0 ! ! D27 D(10,9,11,15) -18.1647 -DE/DX = 0.0 ! ! D28 D(13,9,11,3) -68.4386 -DE/DX = 0.0 ! ! D29 D(13,9,11,4) -92.5803 -DE/DX = 0.0 ! ! D30 D(13,9,11,7) -67.2807 -DE/DX = 0.0 ! ! D31 D(13,9,11,12) 35.8327 -DE/DX = 0.0 ! ! D32 D(13,9,11,15) -177.758 -DE/DX = 0.0 ! ! D33 D(10,9,13,5) -91.162 -DE/DX = 0.0 ! ! D34 D(10,9,13,6) -92.33 -DE/DX = 0.0 ! ! D35 D(10,9,13,8) -67.0144 -DE/DX = 0.0 ! ! D36 D(10,9,13,14) 18.1503 -DE/DX = 0.0 ! ! D37 D(10,9,13,16) 164.5657 -DE/DX = 0.0 ! ! D38 D(11,9,13,5) 68.4313 -DE/DX = 0.0 ! ! D39 D(11,9,13,6) 67.2634 -DE/DX = 0.0 ! ! D40 D(11,9,13,8) 92.579 -DE/DX = 0.0 ! ! D41 D(11,9,13,14) 177.7436 -DE/DX = 0.0 ! ! D42 D(11,9,13,16) -35.8409 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412726 0.000037 -0.277090 2 1 0 1.804220 0.000106 -1.279204 3 6 0 0.976835 1.206292 0.256905 4 1 0 0.821966 1.278369 1.317437 5 6 0 0.976874 -1.206275 0.256736 6 1 0 1.300967 -2.125693 -0.198771 7 1 0 1.301103 2.125776 -0.198341 8 1 0 0.822126 -1.278607 1.317274 9 6 0 -1.412589 -0.000007 0.277200 10 1 0 -1.803481 0.000048 1.279556 11 6 0 -0.976934 1.206251 -0.256963 12 1 0 -0.822408 1.278290 -1.317545 13 6 0 -0.976895 -1.206295 -0.256795 14 1 0 -1.300718 -2.125724 0.198870 15 1 0 -1.300986 2.125724 0.198446 16 1 0 -0.822474 -1.278576 -1.317381 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075872 0.000000 3 C 1.389317 2.121104 0.000000 4 H 2.127357 3.056358 1.074201 0.000000 5 C 1.389290 2.121077 2.412568 2.706020 0.000000 6 H 2.130106 2.437133 3.378584 3.757123 1.076035 7 H 2.130123 2.437183 1.076034 1.801459 3.378577 8 H 2.127377 3.056356 2.706112 2.556976 1.074207 9 C 2.879174 3.573549 2.676737 2.776613 2.676759 10 H 3.573112 4.422980 3.198593 2.920362 3.198711 11 C 2.676907 3.199153 2.020216 2.391648 3.146671 12 H 2.777103 2.921370 2.391935 3.105978 3.448020 13 C 2.676926 3.199269 3.146669 3.447849 2.020130 14 H 3.479680 4.042832 4.036452 4.164712 2.456860 15 H 3.479786 4.042772 2.457080 2.545011 4.036616 16 H 2.777260 2.921644 3.448254 4.022986 2.391803 6 7 8 9 10 6 H 0.000000 7 H 4.251469 0.000000 8 H 1.801454 3.757170 0.000000 9 C 3.479724 3.479830 2.776783 0.000000 10 H 4.042502 4.042442 2.920650 1.075878 0.000000 11 C 4.036592 2.457318 3.448095 1.389311 2.121084 12 H 4.165031 2.545613 4.022995 2.127339 3.056360 13 C 2.457095 4.036754 2.391527 1.389284 2.121056 14 H 2.631898 5.000250 2.544583 2.130099 2.437121 15 H 5.000249 2.632168 4.165196 2.130116 2.437170 16 H 2.545171 4.165506 3.105819 2.127360 3.056359 11 12 13 14 15 11 C 0.000000 12 H 1.074198 0.000000 13 C 2.412546 2.705960 0.000000 14 H 3.378562 3.757074 1.076031 0.000000 15 H 1.076029 1.801502 3.378554 4.251448 0.000000 16 H 2.706051 2.556866 1.074203 1.801498 3.757122 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 -1.412717 -0.000036 -0.277096 2 1 0 -1.804211 -0.000103 -1.279210 3 6 0 -0.976832 -1.206294 0.256898 4 1 0 -0.821963 -1.278371 1.317431 5 6 0 -0.976859 1.206274 0.256729 6 1 0 -1.300948 2.125693 -0.198777 7 1 0 -1.301104 -2.125776 -0.198348 8 1 0 -0.822112 1.278605 1.317268 9 6 0 1.412598 -0.000005 0.277193 10 1 0 1.803490 -0.000062 1.279549 11 6 0 0.976937 -1.206262 -0.256970 12 1 0 0.822411 -1.278300 -1.317551 13 6 0 0.976909 1.206284 -0.256801 14 1 0 1.300737 2.125712 0.198864 15 1 0 1.300986 -2.125736 0.198440 16 1 0 0.822489 1.278566 -1.317387 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903101 4.0342257 2.4715695 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17064 -11.17001 -11.16993 -11.16973 -11.15037 Alpha occ. eigenvalues -- -11.15036 -1.10055 -1.03224 -0.95528 -0.87204 Alpha occ. eigenvalues -- -0.76463 -0.74765 -0.65467 -0.63082 -0.60688 Alpha occ. eigenvalues -- -0.57226 -0.52888 -0.50788 -0.50749 -0.50299 Alpha occ. eigenvalues -- -0.47904 -0.33718 -0.28108 Alpha virt. eigenvalues -- 0.14405 0.20682 0.28002 0.28795 0.30966 Alpha virt. eigenvalues -- 0.32788 0.33099 0.34113 0.37750 0.38022 Alpha virt. eigenvalues -- 0.38454 0.38822 0.41871 0.53015 0.53983 Alpha virt. eigenvalues -- 0.57303 0.57361 0.87995 0.88836 0.89378 Alpha virt. eigenvalues -- 0.93599 0.97947 0.98264 1.06948 1.07132 Alpha virt. eigenvalues -- 1.07494 1.09162 1.12116 1.14707 1.20024 Alpha virt. eigenvalues -- 1.26125 1.28950 1.29568 1.31541 1.33172 Alpha virt. eigenvalues -- 1.34295 1.38368 1.40637 1.41957 1.43377 Alpha virt. eigenvalues -- 1.45958 1.48836 1.61261 1.62729 1.67690 Alpha virt. eigenvalues -- 1.77706 1.95860 2.00066 2.28260 2.30792 Alpha virt. eigenvalues -- 2.75383 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303519 0.407693 0.438448 -0.049707 0.438446 -0.044487 2 H 0.407693 0.468891 -0.042429 0.002276 -0.042432 -0.002383 3 C 0.438448 -0.042429 5.373260 0.397054 -0.112768 0.003385 4 H -0.049707 0.002276 0.397054 0.474415 0.000555 -0.000042 5 C 0.438446 -0.042432 -0.112768 0.000555 5.373327 0.387644 6 H -0.044487 -0.002383 0.003385 -0.000042 0.387644 0.471774 7 H -0.044485 -0.002382 0.387644 -0.024080 0.003385 -0.000062 8 H -0.049699 0.002276 0.000553 0.001853 0.397057 -0.024081 9 C -0.052666 0.000010 -0.055830 -0.006389 -0.055832 0.001084 10 H 0.000011 0.000004 0.000218 0.000401 0.000219 -0.000016 11 C -0.055798 0.000218 0.093315 -0.021042 -0.018449 0.000187 12 H -0.006377 0.000400 -0.021015 0.000962 0.000461 -0.000011 13 C -0.055800 0.000219 -0.018449 0.000461 0.093280 -0.010551 14 H 0.001084 -0.000016 0.000187 -0.000011 -0.010566 -0.000291 15 H 0.001083 -0.000016 -0.010559 -0.000566 0.000187 0.000000 16 H -0.006376 0.000399 0.000461 -0.000005 -0.021022 -0.000566 7 8 9 10 11 12 1 C -0.044485 -0.049699 -0.052666 0.000011 -0.055798 -0.006377 2 H -0.002382 0.002276 0.000010 0.000004 0.000218 0.000400 3 C 0.387644 0.000553 -0.055830 0.000218 0.093315 -0.021015 4 H -0.024080 0.001853 -0.006389 0.000401 -0.021042 0.000962 5 C 0.003385 0.397057 -0.055832 0.000219 -0.018449 0.000461 6 H -0.000062 -0.024081 0.001084 -0.000016 0.000187 -0.000011 7 H 0.471765 -0.000042 0.001083 -0.000016 -0.010544 -0.000565 8 H -0.000042 0.474406 -0.006388 0.000401 0.000461 -0.000005 9 C 0.001083 -0.006388 5.303587 0.407692 0.438449 -0.049705 10 H -0.000016 0.000401 0.407692 0.468913 -0.042435 0.002277 11 C -0.010544 0.000461 0.438449 -0.042435 5.373264 0.397047 12 H -0.000565 -0.000005 -0.049705 0.002277 0.397047 0.474378 13 C 0.000187 -0.021048 0.438447 -0.042439 -0.112783 0.000552 14 H 0.000000 -0.000567 -0.044490 -0.002382 0.003386 -0.000042 15 H -0.000291 -0.000011 -0.044488 -0.002382 0.387644 -0.024072 16 H -0.000011 0.000962 -0.049697 0.002276 0.000551 0.001853 13 14 15 16 1 C -0.055800 0.001084 0.001083 -0.006376 2 H 0.000219 -0.000016 -0.000016 0.000399 3 C -0.018449 0.000187 -0.010559 0.000461 4 H 0.000461 -0.000011 -0.000566 -0.000005 5 C 0.093280 -0.010566 0.000187 -0.021022 6 H -0.010551 -0.000291 0.000000 -0.000566 7 H 0.000187 0.000000 -0.000291 -0.000011 8 H -0.021048 -0.000567 -0.000011 0.000962 9 C 0.438447 -0.044490 -0.044488 -0.049697 10 H -0.042439 -0.002382 -0.002382 0.002276 11 C -0.112783 0.003386 0.387644 0.000551 12 H 0.000552 -0.000042 -0.024072 0.001853 13 C 5.373330 0.387644 0.003386 0.397050 14 H 0.387644 0.471768 -0.000062 -0.024073 15 H 0.003386 -0.000062 0.471759 -0.000042 16 H 0.397050 -0.024073 -0.000042 0.474369 Mulliken atomic charges: 1 1 C -0.224889 2 H 0.207273 3 C -0.433476 4 H 0.223863 5 C -0.433493 6 H 0.218416 7 H 0.218413 8 H 0.223871 9 C -0.224868 10 H 0.207258 11 C -0.433471 12 H 0.223861 13 C -0.433488 14 H 0.218433 15 H 0.218430 16 H 0.223869 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017616 3 C 0.008800 5 C 0.008793 9 C -0.017610 11 C 0.008820 13 C 0.008814 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8860 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= 0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3813 YY= -35.6404 ZZ= -36.8783 XY= -0.0001 XZ= 2.0277 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4146 YY= 3.3263 ZZ= 2.0884 XY= -0.0001 XZ= 2.0277 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0062 YYY= 0.0001 ZZZ= -0.0001 XYY= -0.0003 XXY= -0.0025 XXZ= -0.0043 XZZ= 0.0022 YZZ= 0.0010 YYZ= 0.0009 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6505 YYYY= -308.2751 ZZZZ= -86.4836 XXXY= -0.0007 XXXZ= 13.2509 YYYX= -0.0002 YYYZ= 0.0001 ZZZX= 2.6786 ZZZY= 0.0001 XXYY= -111.4796 XXZZ= -73.4748 YYZZ= -68.8276 XXYZ= 0.0001 YYXZ= 4.0380 ZZXY= -0.0001 N-N= 2.317605660304D+02 E-N=-1.001861342939D+03 KE= 2.312267326937D+02 1|1|UNPC-CHWS-282|FTS|RHF|3-21G|C6H10|AM5310|27-Nov-2012|0||# opt=(ts, modredundant,noeigen) hf/3-21g guess=read geom=connectivity||Title Car d Required||0,1|C,1.4127257702,0.0000369418,-0.2770895083|H,1.80421976 59,0.0001056356,-1.2792037971|C,0.9768352424,1.2062922022,0.2569048198 |H,0.8219661352,1.2783690703,1.3174372902|C,0.9768740954,-1.2062754347 ,0.2567356252|H,1.3009673059,-2.1256933367,-0.1987709381|H,1.301103157 4,2.125775572,-0.1983410665|H,0.8221264966,-1.2786072625,1.3172739888| C,-1.4125893044,-0.0000074831,0.2771997374|H,-1.8034811099,0.000048088 1,1.2795556302|C,-0.9769336678,1.2062511787,-0.256963225|H,-0.82240808 33,1.2782903672,-1.3175447285|C,-0.9768948144,-1.206294756,-0.25679478 05|H,-1.3007181132,-2.1257238633,0.1988702414|H,-1.3009862449,2.125724 2,0.1984462346|H,-0.8224736311,-1.2785761195,-1.3173805237||Version=EM 64W-G09RevC.01|State=1-A|HF=-231.6193222|RMSD=7.624e-009|RMSF=4.302e-0 05|Dipole=0.0000217,-0.000022,-0.000007|Quadrupole=-4.0256311,2.472987 6,1.5526436,-0.0001037,-1.5075381,-0.0000222|PG=C01 [X(C6H10)]||@ WHAT, THEN, IS TIME? IF NO ONE ASKS ME, I KNOW WHAT IT IS. IF I WISH TO EXPLAIN WHAT IT IS TO HIM WHO ASKS ME, I DO NOT KNOW. -- ST. AUGUSTINE (FIFTH CENTURY) Job cpu time: 0 days 0 hours 0 minutes 10.0 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Nov 27 15:08:38 2012.