Entering Link 1 = C:\G09W\l1.exe PID= 5444. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 13-Feb-2014 ****************************************** %chk=C:\Users\Zhou\Desktop\Comp\dienegauche1.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=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=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(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; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.5415 0.3189 0.0885 H -2.7645 -0.1341 -0.4912 H -4.1645 -0.4435 0.5075 C -2.9164 1.1521 1.2228 H -2.3281 0.5157 1.8503 H -2.2935 1.9145 0.8037 C -4.0347 1.8041 2.057 H -4.9839 1.3192 2.1511 C -4.3882 1.2348 -0.8147 H -4.1217 2.2644 -0.9327 C -3.8166 2.9918 2.672 H -2.8674 3.4767 2.5779 C -5.4709 0.7369 -1.46 H -5.7375 -0.2926 -1.3419 H -6.0592 1.3733 -2.0875 H -4.5936 3.4448 3.2517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3551 estimate D2E/DX2 ! ! R10 R(9,10) 1.0701 estimate D2E/DX2 ! ! R11 R(9,13) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,16) 1.07 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4682 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4683 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4756 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4697 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4743 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4717 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4695 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4686 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4764 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4754 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4657 estimate D2E/DX2 ! ! A13 A(4,7,8) 119.9965 estimate D2E/DX2 ! ! A14 A(4,7,11) 120.0016 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0019 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0003 estimate D2E/DX2 ! ! A17 A(1,9,13) 120.0013 estimate D2E/DX2 ! ! A18 A(10,9,13) 119.9983 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0019 estimate D2E/DX2 ! ! A20 A(7,11,16) 120.0022 estimate D2E/DX2 ! ! A21 A(12,11,16) 119.996 estimate D2E/DX2 ! ! A22 A(9,13,14) 119.9999 estimate D2E/DX2 ! ! A23 A(9,13,15) 119.9999 estimate D2E/DX2 ! ! A24 A(14,13,15) 120.0002 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0056 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 179.9962 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 59.999 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -179.9954 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.0048 estimate D2E/DX2 ! ! D7 D(9,1,4,5) -179.9983 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -59.9927 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 59.9979 estimate D2E/DX2 ! ! D10 D(2,1,9,10) -90.0076 estimate D2E/DX2 ! ! D11 D(2,1,9,13) 89.9984 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 149.9988 estimate D2E/DX2 ! ! D13 D(3,1,9,13) -29.9951 estimate D2E/DX2 ! ! D14 D(4,1,9,10) 29.9925 estimate D2E/DX2 ! ! D15 D(4,1,9,13) -150.0014 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 30.0053 estimate D2E/DX2 ! ! D17 D(1,4,7,11) -150.003 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -89.9962 estimate D2E/DX2 ! ! D19 D(5,4,7,11) 89.9955 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 149.9982 estimate D2E/DX2 ! ! D21 D(6,4,7,11) -30.0101 estimate D2E/DX2 ! ! D22 D(4,7,11,12) 0.0083 estimate D2E/DX2 ! ! D23 D(4,7,11,16) -179.9949 estimate D2E/DX2 ! ! D24 D(8,7,11,12) 180.0 estimate D2E/DX2 ! ! D25 D(8,7,11,16) -0.0032 estimate D2E/DX2 ! ! D26 D(1,9,13,14) 0.0038 estimate D2E/DX2 ! ! D27 D(1,9,13,15) 179.997 estimate D2E/DX2 ! ! D28 D(10,9,13,14) -179.9901 estimate D2E/DX2 ! ! D29 D(10,9,13,15) 0.003 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.541500 0.318900 0.088500 2 1 0 -2.764500 -0.134100 -0.491200 3 1 0 -4.164500 -0.443500 0.507500 4 6 0 -2.916400 1.152100 1.222800 5 1 0 -2.328100 0.515700 1.850300 6 1 0 -2.293500 1.914500 0.803700 7 6 0 -4.034700 1.804100 2.057000 8 1 0 -4.983900 1.319200 2.151100 9 6 0 -4.388200 1.234800 -0.814700 10 1 0 -4.121700 2.264400 -0.932700 11 6 0 -3.816600 2.991800 2.672000 12 1 0 -2.867400 3.476700 2.577900 13 6 0 -5.470900 0.736900 -1.460000 14 1 0 -5.737500 -0.292600 -1.341900 15 1 0 -6.059200 1.373300 -2.087500 16 1 0 -4.593600 3.444800 3.251700 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070042 0.000000 3 H 1.070020 1.747321 0.000000 4 C 1.540003 2.148297 2.148336 0.000000 5 H 2.148257 2.468868 2.468915 1.069980 0.000000 6 H 2.148244 2.468880 3.024655 1.070001 1.747344 7 C 2.514768 3.444321 2.733039 1.539996 2.148298 8 H 2.708401 3.744271 2.545574 2.272492 2.790944 9 C 1.539982 2.148241 2.148242 2.514844 3.444320 10 H 2.272543 2.791006 3.067365 2.708531 3.744335 11 C 3.727539 4.569901 4.075215 2.508991 3.003647 12 H 4.077159 4.740025 4.619198 2.691182 3.096412 13 C 2.509016 3.003634 2.640281 3.727637 4.569924 14 H 2.691169 3.096376 2.432567 4.077186 4.739989 15 H 3.490781 3.959227 3.691162 4.569924 5.492072 16 H 4.569901 5.492125 4.778456 3.490832 3.959298 6 7 8 9 10 6 H 0.000000 7 C 2.148191 0.000000 8 H 3.067266 1.070030 0.000000 9 C 2.732943 2.948852 3.026211 0.000000 10 H 2.545551 3.026178 3.338655 1.070057 0.000000 11 C 2.640256 1.355147 2.105117 3.945992 3.689994 12 H 2.432615 2.105117 3.052300 4.341507 3.920109 13 C 4.075163 3.945995 3.690025 1.355196 2.105147 14 H 4.619094 4.341451 3.920059 2.105113 3.052295 15 H 4.778329 4.632609 4.373206 2.105099 2.425186 16 H 3.691203 2.105130 2.425248 4.632699 4.373241 11 12 13 14 15 11 C 0.000000 12 H 1.070030 0.000000 13 C 4.989460 5.530764 0.000000 14 H 5.530690 6.148978 1.069997 0.000000 15 H 5.504692 6.031404 1.069980 1.853276 0.000000 16 H 1.070042 1.853319 5.504770 6.031403 5.911527 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755337 1.012461 -0.149421 2 1 0 -1.203146 1.886132 0.276203 3 1 0 -0.909553 1.012477 -1.208270 4 6 0 0.755394 1.012505 0.149410 5 1 0 1.203133 1.886152 -0.276182 6 1 0 0.909495 1.012408 1.208257 7 6 0 1.399797 -0.244945 -0.463089 8 1 0 0.985234 -0.681725 -1.347579 9 6 0 -1.399818 -0.244905 0.463129 10 1 0 -0.985236 -0.681823 1.347576 11 6 0 2.491920 -0.798166 0.117977 12 1 0 2.906483 -0.361385 1.002468 13 6 0 -2.491957 -0.798153 -0.117996 14 1 0 -2.906442 -0.361374 -1.002484 15 1 0 -2.939696 -1.671801 0.307596 16 1 0 2.939729 -1.671837 -0.307647 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9845771 1.9018270 1.6398865 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 216.5368702044 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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. 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.681062938 A.U. after 11 cycles Convg = 0.5466D-08 -V/T = 2.0024 ********************************************************************** 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 -- -11.17625 -11.17600 -11.16601 -11.16589 -11.15815 Alpha occ. eigenvalues -- -11.15814 -1.09525 -1.03715 -0.97211 -0.85522 Alpha occ. eigenvalues -- -0.76609 -0.75822 -0.64035 -0.62613 -0.60641 Alpha occ. eigenvalues -- -0.60598 -0.54238 -0.53799 -0.49048 -0.48149 Alpha occ. eigenvalues -- -0.46731 -0.35504 -0.34778 Alpha virt. eigenvalues -- 0.16140 0.20598 0.29172 0.29176 0.29975 Alpha virt. eigenvalues -- 0.31463 0.32957 0.35009 0.37225 0.38045 Alpha virt. eigenvalues -- 0.38497 0.39565 0.45330 0.49123 0.50104 Alpha virt. eigenvalues -- 0.55691 0.58631 0.87272 0.89996 0.93992 Alpha virt. eigenvalues -- 0.97231 0.97812 1.00363 1.02303 1.02855 Alpha virt. eigenvalues -- 1.06443 1.09552 1.09986 1.10410 1.17591 Alpha virt. eigenvalues -- 1.18953 1.24726 1.27845 1.32004 1.35537 Alpha virt. eigenvalues -- 1.36297 1.37904 1.38977 1.41089 1.43754 Alpha virt. eigenvalues -- 1.44550 1.47844 1.60487 1.62224 1.67917 Alpha virt. eigenvalues -- 1.74992 1.75958 2.03350 2.09819 2.19913 Alpha virt. eigenvalues -- 2.54999 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.448536 0.387869 0.392357 0.248846 -0.043007 -0.042704 2 H 0.387869 0.490654 -0.021929 -0.043006 -0.001397 -0.001566 3 H 0.392357 -0.021929 0.491854 -0.042691 -0.001565 0.003142 4 C 0.248846 -0.043006 -0.042691 5.448503 0.387877 0.392356 5 H -0.043007 -0.001397 -0.001565 0.387877 0.490605 -0.021919 6 H -0.042704 -0.001566 0.003142 0.392356 -0.021919 0.491855 7 C -0.089632 0.004054 -0.001594 0.271016 -0.045931 -0.047475 8 H -0.002714 0.000056 0.001735 -0.032821 0.001068 0.001711 9 C 0.271007 -0.045945 -0.047467 -0.089610 0.004053 -0.001592 10 H -0.032816 0.001068 0.001710 -0.002712 0.000056 0.001735 11 C 0.002635 -0.000063 0.000017 -0.084853 -0.001130 -0.000015 12 H 0.000017 0.000001 0.000002 -0.001498 0.000268 0.001653 13 C -0.084851 -0.001130 -0.000015 0.002634 -0.000063 0.000017 14 H -0.001497 0.000268 0.001653 0.000017 0.000001 0.000002 15 H 0.002624 -0.000059 0.000058 -0.000076 0.000000 0.000001 16 H -0.000076 0.000000 0.000001 0.002624 -0.000059 0.000058 7 8 9 10 11 12 1 C -0.089632 -0.002714 0.271007 -0.032816 0.002635 0.000017 2 H 0.004054 0.000056 -0.045945 0.001068 -0.000063 0.000001 3 H -0.001594 0.001735 -0.047467 0.001710 0.000017 0.000002 4 C 0.271016 -0.032821 -0.089610 -0.002712 -0.084853 -0.001498 5 H -0.045931 0.001068 0.004053 0.000056 -0.001130 0.000268 6 H -0.047475 0.001711 -0.001592 0.001735 -0.000015 0.001653 7 C 5.293353 0.397592 -0.001670 0.001431 0.539289 -0.054484 8 H 0.397592 0.438822 0.001431 0.000145 -0.038003 0.001952 9 C -0.001670 0.001431 5.293352 0.397588 -0.000078 -0.000001 10 H 0.001431 0.000145 0.397588 0.438825 0.000237 0.000011 11 C 0.539289 -0.038003 -0.000078 0.000237 5.215623 0.400177 12 H -0.054484 0.001952 -0.000001 0.000011 0.400177 0.465362 13 C -0.000078 0.000237 0.539291 -0.038004 -0.000010 0.000000 14 H -0.000001 0.000011 -0.054482 0.001952 0.000000 0.000000 15 H -0.000002 0.000003 -0.050820 -0.001277 0.000000 0.000000 16 H -0.050819 -0.001278 -0.000002 0.000003 0.394074 -0.019007 13 14 15 16 1 C -0.084851 -0.001497 0.002624 -0.000076 2 H -0.001130 0.000268 -0.000059 0.000000 3 H -0.000015 0.001653 0.000058 0.000001 4 C 0.002634 0.000017 -0.000076 0.002624 5 H -0.000063 0.000001 0.000000 -0.000059 6 H 0.000017 0.000002 0.000001 0.000058 7 C -0.000078 -0.000001 -0.000002 -0.050819 8 H 0.000237 0.000011 0.000003 -0.001278 9 C 0.539291 -0.054482 -0.050820 -0.000002 10 H -0.038004 0.001952 -0.001277 0.000003 11 C -0.000010 0.000000 0.000000 0.394074 12 H 0.000000 0.000000 0.000000 -0.019007 13 C 5.215630 0.400176 0.394078 0.000000 14 H 0.400176 0.465353 -0.019005 0.000000 15 H 0.394078 -0.019005 0.464381 0.000000 16 H 0.000000 0.000000 0.000000 0.464399 Mulliken atomic charges: 1 1 C -0.456595 2 H 0.231124 3 H 0.222732 4 C -0.456606 5 H 0.231142 6 H 0.222741 7 C -0.215048 8 H 0.230052 9 C -0.215054 10 H 0.230048 11 C -0.427901 12 H 0.205548 13 C -0.427913 14 H 0.205553 15 H 0.210094 16 H 0.210081 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.002739 4 C -0.002723 7 C 0.015005 9 C 0.014994 11 C -0.012272 13 C -0.012265 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 780.0044 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0002 Y= 0.3807 Z= -0.0001 Tot= 0.3807 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.5845 YY= -38.5569 ZZ= -37.8269 XY= 0.0002 XZ= 1.9849 YZ= -0.0003 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.5951 YY= 0.4326 ZZ= 1.1625 XY= 0.0002 XZ= 1.9849 YZ= -0.0003 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0023 YYY= 1.7299 ZZZ= -0.0006 XYY= 0.0001 XXY= -6.4641 XXZ= -0.0006 XZZ= 0.0001 YZZ= -0.2424 YYZ= -0.0003 XYZ= 3.2806 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -792.0533 YYYY= -212.3042 ZZZZ= -87.3635 XXXY= 0.0005 XXXZ= 28.0843 YYYX= 0.0024 YYYZ= -0.0008 ZZZX= 6.3274 ZZZY= -0.0006 XXYY= -152.4186 XXZZ= -144.0442 YYZZ= -51.1193 XXYZ= -0.0001 YYXZ= -7.2952 ZZXY= 0.0002 N-N= 2.165368702044D+02 E-N=-9.711875203620D+02 KE= 2.311232684434D+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 -0.000816867 0.030594924 -0.005875510 2 1 0.007389402 -0.006390784 -0.006057789 3 1 -0.004787440 -0.008189649 0.001431811 4 6 -0.030307256 -0.005779569 0.004732685 5 1 0.007623856 -0.005587159 0.006613315 6 1 0.007003563 0.006443651 -0.001351600 7 6 0.030649757 0.047663529 0.017908921 8 1 -0.000483140 -0.004601037 -0.001757153 9 6 -0.038957270 -0.041069755 -0.018195687 10 1 0.004305817 0.001532288 0.001890721 11 6 -0.016251166 -0.046985919 -0.021880716 12 1 0.000152259 0.004994934 0.001983747 13 6 0.041326429 0.027054975 0.022807060 14 1 -0.004756147 -0.001351309 -0.002146416 15 1 -0.004031182 -0.002998880 -0.002815682 16 1 0.001939387 0.004669761 0.002712292 ------------------------------------------------------------------- Cartesian Forces: Max 0.047663529 RMS 0.017996650 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.042835249 RMS 0.009028835 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02682 0.02682 0.04356 Eigenvalues --- 0.04357 0.05410 0.05410 0.08669 0.08670 Eigenvalues --- 0.12376 0.12377 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28521 Eigenvalues --- 0.37223 0.37225 0.37225 0.37226 0.37226 Eigenvalues --- 0.37228 0.37230 0.37230 0.37233 0.37233 Eigenvalues --- 0.53931 0.539411000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.46652388D-02 EMin= 2.36786584D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04704609 RMS(Int)= 0.00153045 Iteration 2 RMS(Cart)= 0.00178745 RMS(Int)= 0.00012562 Iteration 3 RMS(Cart)= 0.00000178 RMS(Int)= 0.00012561 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012561 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02209 0.01135 0.00000 0.02934 0.02934 2.05143 R2 2.02205 0.00918 0.00000 0.02373 0.02373 2.04578 R3 2.91018 0.00718 0.00000 0.02393 0.02393 2.93412 R4 2.91014 -0.00975 0.00000 -0.03252 -0.03252 2.87762 R5 2.02197 0.01139 0.00000 0.02944 0.02944 2.05141 R6 2.02201 0.00920 0.00000 0.02377 0.02377 2.04578 R7 2.91017 -0.00975 0.00000 -0.03252 -0.03252 2.87765 R8 2.02206 0.00236 0.00000 0.00610 0.00610 2.02816 R9 2.56086 -0.04279 0.00000 -0.07722 -0.07722 2.48363 R10 2.02212 0.00234 0.00000 0.00604 0.00604 2.02816 R11 2.56095 -0.04284 0.00000 -0.07732 -0.07732 2.48363 R12 2.02206 0.00222 0.00000 0.00575 0.00575 2.02781 R13 2.02209 0.00204 0.00000 0.00527 0.00527 2.02735 R14 2.02200 0.00225 0.00000 0.00581 0.00581 2.02781 R15 2.02197 0.00208 0.00000 0.00539 0.00539 2.02736 A1 1.91058 -0.00014 0.00000 -0.02257 -0.02276 1.88782 A2 1.91063 -0.00152 0.00000 0.00106 0.00091 1.91155 A3 1.91058 -0.00281 0.00000 -0.00869 -0.00913 1.90145 A4 1.91071 -0.00152 0.00000 -0.00118 -0.00114 1.90957 A5 1.91061 -0.00327 0.00000 -0.01471 -0.01500 1.89561 A6 1.91069 0.00926 0.00000 0.04609 0.04587 1.95655 A7 1.91064 -0.00152 0.00000 0.00105 0.00091 1.91155 A8 1.91060 -0.00152 0.00000 -0.00110 -0.00106 1.90954 A9 1.91059 0.00927 0.00000 0.04618 0.04596 1.95655 A10 1.91072 -0.00014 0.00000 -0.02267 -0.02286 1.88786 A11 1.91071 -0.00282 0.00000 -0.00881 -0.00926 1.90145 A12 1.91054 -0.00327 0.00000 -0.01465 -0.01495 1.89559 A13 2.09433 -0.01194 0.00000 -0.05727 -0.05728 2.03706 A14 2.09442 0.01518 0.00000 0.06471 0.06470 2.15913 A15 2.09443 -0.00324 0.00000 -0.00743 -0.00744 2.08699 A16 2.09440 -0.01195 0.00000 -0.05731 -0.05732 2.03708 A17 2.09442 0.01519 0.00000 0.06471 0.06471 2.15913 A18 2.09437 -0.00323 0.00000 -0.00740 -0.00740 2.08696 A19 2.09443 0.00293 0.00000 0.01677 0.01677 2.11120 A20 2.09443 0.00393 0.00000 0.02247 0.02247 2.11690 A21 2.09432 -0.00685 0.00000 -0.03924 -0.03925 2.05508 A22 2.09439 0.00293 0.00000 0.01679 0.01679 2.11118 A23 2.09439 0.00393 0.00000 0.02249 0.02249 2.11688 A24 2.09440 -0.00686 0.00000 -0.03928 -0.03928 2.05512 D1 -1.04720 0.00224 0.00000 0.03168 0.03189 -1.01531 D2 1.04730 0.00020 0.00000 0.00389 0.00391 1.05120 D3 3.14153 0.00094 0.00000 0.01355 0.01363 -3.12803 D4 1.04718 0.00021 0.00000 0.00396 0.00398 1.05116 D5 -3.14151 -0.00183 0.00000 -0.02384 -0.02400 3.11767 D6 -1.04728 -0.00109 0.00000 -0.01418 -0.01428 -1.06156 D7 -3.14156 0.00094 0.00000 0.01345 0.01353 -3.12803 D8 -1.04707 -0.00110 0.00000 -0.01434 -0.01445 -1.06152 D9 1.04716 -0.00036 0.00000 -0.00468 -0.00473 1.04243 D10 -1.57093 -0.00128 0.00000 0.01807 0.01815 -1.55278 D11 1.57077 -0.00143 0.00000 0.01251 0.01265 1.58342 D12 2.61797 0.00261 0.00000 0.06004 0.05985 2.67782 D13 -0.52351 0.00246 0.00000 0.05448 0.05435 -0.46916 D14 0.52347 0.00080 0.00000 0.04227 0.04229 0.56576 D15 -2.61802 0.00065 0.00000 0.03671 0.03679 -2.58123 D16 0.52369 0.00080 0.00000 0.04207 0.04209 0.56578 D17 -2.61805 0.00066 0.00000 0.03678 0.03686 -2.58118 D18 -1.57073 -0.00129 0.00000 0.01789 0.01797 -1.55276 D19 1.57072 -0.00143 0.00000 0.01261 0.01275 1.58347 D20 2.61796 0.00261 0.00000 0.06003 0.05984 2.67780 D21 -0.52377 0.00247 0.00000 0.05474 0.05461 -0.46916 D22 0.00014 0.00072 0.00000 0.01826 0.01830 0.01845 D23 -3.14150 0.00059 0.00000 0.01515 0.01520 -3.12631 D24 3.14159 0.00058 0.00000 0.01297 0.01293 -3.12866 D25 -0.00006 0.00045 0.00000 0.00987 0.00982 0.00977 D26 0.00007 0.00072 0.00000 0.01834 0.01839 0.01845 D27 3.14154 0.00060 0.00000 0.01537 0.01542 -3.12623 D28 -3.14142 0.00057 0.00000 0.01279 0.01274 -3.12868 D29 0.00005 0.00045 0.00000 0.00982 0.00977 0.00983 Item Value Threshold Converged? Maximum Force 0.042835 0.000450 NO RMS Force 0.009029 0.000300 NO Maximum Displacement 0.131307 0.001800 NO RMS Displacement 0.047202 0.001200 NO Predicted change in Energy=-7.830037D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.553976 0.330199 0.078487 2 1 0 -2.763340 -0.138412 -0.499233 3 1 0 -4.176662 -0.451546 0.494558 4 6 0 -2.930630 1.162087 1.231820 5 1 0 -2.323986 0.515805 1.858513 6 1 0 -2.288866 1.928597 0.816392 7 6 0 -3.992308 1.831864 2.093860 8 1 0 -4.921489 1.307305 2.209355 9 6 0 -4.404376 1.186069 -0.850564 10 1 0 -4.093818 2.204211 -0.987742 11 6 0 -3.822678 2.990163 2.691276 12 1 0 -2.907243 3.539164 2.581453 13 6 0 -5.469819 0.742552 -1.479412 14 1 0 -5.806985 -0.267835 -1.349334 15 1 0 -6.033087 1.376415 -2.136611 16 1 0 -4.592936 3.420362 3.301681 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085570 0.000000 3 H 1.082579 1.755891 0.000000 4 C 1.552667 2.171596 2.167940 0.000000 5 H 2.171593 2.485960 2.495705 1.085560 0.000000 6 H 2.167921 2.495700 3.054902 1.082579 1.755913 7 C 2.551247 3.480874 2.793871 1.522785 2.137919 8 H 2.713932 3.752886 2.566877 2.222653 2.737989 9 C 1.522771 2.137915 2.131430 2.551240 3.480858 10 H 2.222656 2.738009 3.042553 2.713943 3.752891 11 C 3.738219 4.592334 4.098321 2.503522 3.010319 12 H 4.120747 4.799573 4.678923 2.733597 3.162836 13 C 2.503505 3.010295 2.644747 3.738218 4.592321 14 H 2.733563 3.162783 2.468125 4.120734 4.799547 15 H 3.485287 3.958150 3.702811 4.584486 5.518976 16 H 4.584487 5.518989 4.800510 3.485311 3.958196 6 7 8 9 10 6 H 0.000000 7 C 2.131431 0.000000 8 H 3.042541 1.073256 0.000000 9 C 2.793827 3.042447 3.105673 0.000000 10 H 2.566849 3.105676 3.422121 1.073255 0.000000 11 C 2.644748 1.314282 2.066796 4.017183 3.771792 12 H 2.468149 2.080862 3.029329 4.422352 3.991142 13 C 4.098277 4.017202 3.771818 1.314278 2.066776 14 H 4.678871 4.422372 3.991170 2.080846 3.029307 15 H 4.800450 4.719015 4.486407 2.083950 2.401231 16 H 3.702805 2.083965 2.401277 4.718978 4.486345 11 12 13 14 15 11 C 0.000000 12 H 1.073071 0.000000 13 C 5.015922 5.556839 0.000000 14 H 5.556847 6.192966 1.073071 0.000000 15 H 5.549648 6.058755 1.072830 1.836977 0.000000 16 H 1.072830 1.836955 5.549634 6.058766 5.985547 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.762268 0.996154 0.147122 2 1 0 1.212760 1.890265 -0.272501 3 1 0 0.922022 1.008398 1.217779 4 6 0 -0.762260 0.996167 -0.147141 5 1 0 -1.212734 1.890287 0.272457 6 1 0 -0.921986 1.008346 -1.217804 7 6 0 -1.457987 -0.227359 0.434084 8 1 0 -1.055385 -0.623184 1.346834 9 6 0 1.457969 -0.227387 -0.434064 10 1 0 1.055369 -0.623262 -1.346793 11 6 0 -2.505309 -0.800605 -0.115317 12 1 0 -2.918814 -0.430604 -1.033792 13 6 0 2.505307 -0.800606 0.115327 14 1 0 2.918822 -0.430551 1.033776 15 1 0 2.973921 -1.653927 -0.335458 16 1 0 -2.973908 -1.653950 0.335438 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1314710 1.8576110 1.6099305 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 216.6044359955 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.689006268 A.U. after 13 cycles Convg = 0.2076D-08 -V/T = 2.0018 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 -0.001536352 0.008160305 0.000213982 2 1 0.001200705 -0.000186339 0.001325773 3 1 0.001100470 -0.002739369 0.000452629 4 6 -0.008292098 -0.000319735 -0.000558229 5 1 0.000509846 -0.001175312 -0.001263798 6 1 0.002935079 -0.000479757 -0.000308180 7 6 0.003854907 -0.001988809 -0.003552280 8 1 -0.000729488 -0.002791181 0.000151096 9 6 0.002637868 -0.003186758 0.003777268 10 1 0.002567897 0.001327056 -0.000084760 11 6 -0.001580697 -0.000525503 -0.000729076 12 1 -0.000044398 0.002846821 0.001483652 13 6 0.000131876 0.001678769 0.000673044 14 1 -0.002723559 -0.000640137 -0.001582662 15 1 -0.001366999 -0.001712000 -0.000683760 16 1 0.001334944 0.001731949 0.000685300 ------------------------------------------------------------------- Cartesian Forces: Max 0.008292098 RMS 0.002414277 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005294348 RMS 0.001754802 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.94D-03 DEPred=-7.83D-03 R= 1.01D+00 SS= 1.41D+00 RLast= 2.60D-01 DXNew= 5.0454D-01 7.8061D-01 Trust test= 1.01D+00 RLast= 2.60D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00237 0.01246 0.01246 Eigenvalues --- 0.02681 0.02682 0.02682 0.02684 0.04030 Eigenvalues --- 0.04039 0.05246 0.05304 0.09133 0.09262 Eigenvalues --- 0.12695 0.12697 0.14589 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16026 0.20872 0.21989 Eigenvalues --- 0.22000 0.22569 0.27909 0.28520 0.29133 Eigenvalues --- 0.36680 0.37224 0.37225 0.37226 0.37226 Eigenvalues --- 0.37229 0.37230 0.37231 0.37233 0.37507 Eigenvalues --- 0.53936 0.615681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.20024908D-03 EMin= 2.34776983D-03 Quartic linear search produced a step of 0.06506. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.986 Iteration 1 RMS(Cart)= 0.11281808 RMS(Int)= 0.00519333 Iteration 2 RMS(Cart)= 0.00721567 RMS(Int)= 0.00004388 Iteration 3 RMS(Cart)= 0.00002182 RMS(Int)= 0.00004006 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004006 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05143 0.00025 0.00191 0.00116 0.00307 2.05450 R2 2.04578 0.00152 0.00154 0.00459 0.00613 2.05191 R3 2.93412 -0.00529 0.00156 -0.01878 -0.01722 2.91689 R4 2.87762 -0.00340 -0.00212 -0.01276 -0.01488 2.86274 R5 2.05141 0.00026 0.00192 0.00118 0.00309 2.05450 R6 2.04578 0.00152 0.00155 0.00459 0.00614 2.05191 R7 2.87765 -0.00341 -0.00212 -0.01278 -0.01490 2.86275 R8 2.02816 0.00201 0.00040 0.00568 0.00607 2.03423 R9 2.48363 0.00419 -0.00502 0.00669 0.00167 2.48530 R10 2.02816 0.00201 0.00039 0.00568 0.00607 2.03423 R11 2.48363 0.00420 -0.00503 0.00671 0.00168 2.48531 R12 2.02781 0.00127 0.00037 0.00360 0.00398 2.03179 R13 2.02735 0.00013 0.00034 0.00043 0.00078 2.02813 R14 2.02781 0.00127 0.00038 0.00360 0.00398 2.03179 R15 2.02736 0.00013 0.00035 0.00043 0.00078 2.02814 A1 1.88782 -0.00074 -0.00148 -0.01090 -0.01251 1.87531 A2 1.91155 -0.00069 0.00006 -0.01373 -0.01370 1.89785 A3 1.90145 0.00119 -0.00059 0.00718 0.00654 1.90799 A4 1.90957 -0.00002 -0.00007 0.00025 0.00008 1.90965 A5 1.89561 0.00164 -0.00098 0.02057 0.01953 1.91514 A6 1.95655 -0.00135 0.00298 -0.00343 -0.00049 1.95606 A7 1.91155 -0.00069 0.00006 -0.01373 -0.01370 1.89786 A8 1.90954 -0.00002 -0.00007 0.00027 0.00011 1.90965 A9 1.95655 -0.00135 0.00299 -0.00344 -0.00048 1.95606 A10 1.88786 -0.00075 -0.00149 -0.01094 -0.01256 1.87531 A11 1.90145 0.00119 -0.00060 0.00719 0.00654 1.90799 A12 1.89559 0.00164 -0.00097 0.02058 0.01955 1.91514 A13 2.03706 -0.00325 -0.00373 -0.01891 -0.02266 2.01440 A14 2.15913 0.00302 0.00421 0.01492 0.01911 2.17824 A15 2.08699 0.00024 -0.00048 0.00395 0.00345 2.09044 A16 2.03708 -0.00326 -0.00373 -0.01894 -0.02268 2.01440 A17 2.15913 0.00302 0.00421 0.01492 0.01911 2.17824 A18 2.08696 0.00024 -0.00048 0.00397 0.00347 2.09044 A19 2.11120 0.00244 0.00109 0.01582 0.01691 2.12811 A20 2.11690 0.00108 0.00146 0.00718 0.00864 2.12554 A21 2.05508 -0.00353 -0.00255 -0.02299 -0.02554 2.02954 A22 2.11118 0.00245 0.00109 0.01584 0.01693 2.12811 A23 2.11688 0.00109 0.00146 0.00719 0.00865 2.12554 A24 2.05512 -0.00353 -0.00256 -0.02302 -0.02558 2.02954 D1 -1.01531 0.00099 0.00207 0.01494 0.01699 -0.99831 D2 1.05120 -0.00033 0.00025 -0.00632 -0.00605 1.04515 D3 -3.12803 0.00085 0.00089 0.01755 0.01842 -3.10961 D4 1.05116 -0.00033 0.00026 -0.00628 -0.00601 1.04515 D5 3.11767 -0.00166 -0.00156 -0.02754 -0.02906 3.08861 D6 -1.06156 -0.00048 -0.00093 -0.00367 -0.00459 -1.06615 D7 -3.12803 0.00085 0.00088 0.01756 0.01841 -3.10962 D8 -1.06152 -0.00048 -0.00094 -0.00370 -0.00463 -1.06615 D9 1.04243 0.00070 -0.00031 0.02017 0.01984 1.06227 D10 -1.55278 0.00130 0.00118 0.15394 0.15512 -1.39766 D11 1.58342 0.00115 0.00082 0.14370 0.14458 1.72800 D12 2.67782 0.00060 0.00389 0.15137 0.15523 2.83305 D13 -0.46916 0.00045 0.00354 0.14113 0.14469 -0.32447 D14 0.56576 0.00037 0.00275 0.13933 0.14202 0.70778 D15 -2.58123 0.00023 0.00239 0.12909 0.13148 -2.44975 D16 0.56578 0.00037 0.00274 0.13942 0.14209 0.70787 D17 -2.58118 0.00023 0.00240 0.12910 0.13149 -2.44969 D18 -1.55276 0.00130 0.00117 0.15402 0.15519 -1.39757 D19 1.58347 0.00115 0.00083 0.14370 0.14459 1.72806 D20 2.67780 0.00060 0.00389 0.15149 0.15535 2.83315 D21 -0.46916 0.00046 0.00355 0.14117 0.14475 -0.32441 D22 0.01845 0.00022 0.00119 0.00962 0.01085 0.02929 D23 -3.12631 0.00029 0.00099 0.01239 0.01343 -3.11288 D24 -3.12866 0.00005 0.00084 -0.00105 -0.00025 -3.12891 D25 0.00977 0.00013 0.00064 0.00173 0.00233 0.01209 D26 0.01845 0.00022 0.00120 0.00961 0.01085 0.02930 D27 -3.12623 0.00029 0.00100 0.01224 0.01328 -3.11294 D28 -3.12868 0.00006 0.00083 -0.00098 -0.00019 -3.12887 D29 0.00983 0.00013 0.00064 0.00166 0.00225 0.01207 Item Value Threshold Converged? Maximum Force 0.005294 0.000450 NO RMS Force 0.001755 0.000300 NO Maximum Displacement 0.297118 0.001800 NO RMS Displacement 0.114593 0.001200 NO Predicted change in Energy=-1.473544D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.524401 0.322333 0.074445 2 1 0 -2.717002 -0.140348 -0.487715 3 1 0 -4.140967 -0.476273 0.475808 4 6 0 -2.916606 1.135168 1.237391 5 1 0 -2.311369 0.470702 1.849084 6 1 0 -2.257648 1.899952 0.837518 7 6 0 -3.982518 1.778696 2.100311 8 1 0 -4.845960 1.167792 2.300440 9 6 0 -4.350120 1.188140 -0.854792 10 1 0 -3.937282 2.158581 -1.070645 11 6 0 -3.905141 2.987747 2.612043 12 1 0 -3.064471 3.631520 2.425403 13 6 0 -5.489072 0.826127 -1.403792 14 1 0 -5.938415 -0.129892 -1.203473 15 1 0 -6.022052 1.470082 -2.076926 16 1 0 -4.679175 3.386673 3.239398 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087193 0.000000 3 H 1.085826 1.751827 0.000000 4 C 1.543554 2.154710 2.162362 0.000000 5 H 2.154716 2.449193 2.475899 1.087196 0.000000 6 H 2.162365 2.475897 3.053550 1.085826 1.751829 7 C 2.536729 3.461522 2.783703 1.514901 2.136984 8 H 2.723301 3.743994 2.555239 2.203075 2.667172 9 C 1.514898 2.136984 2.141148 2.536730 3.461527 10 H 2.203068 2.667202 3.061938 2.723267 3.743974 11 C 3.699838 4.561266 4.076586 2.509765 3.075343 12 H 4.085249 4.778491 4.672658 2.768576 3.300012 13 C 2.509766 3.075328 2.654530 3.699856 4.561285 14 H 2.768582 3.299988 2.484106 4.085281 4.778523 15 H 3.490556 4.005300 3.720649 4.554191 5.493767 16 H 4.554186 5.493757 4.780110 3.490552 4.005292 6 7 8 9 10 6 H 0.000000 7 C 2.141150 0.000000 8 H 3.061953 1.076470 0.000000 9 C 2.783707 3.035872 3.194019 0.000000 10 H 2.555219 3.193950 3.629266 1.076468 0.000000 11 C 2.654519 1.315166 2.072311 3.931353 3.775015 12 H 2.484084 2.093192 3.042906 4.287503 3.892775 13 C 4.076600 3.931390 3.775137 1.315168 2.072311 14 H 4.672682 4.287566 3.892922 2.093196 3.042908 15 H 4.780115 4.658781 4.542675 2.090086 2.415139 16 H 3.720640 2.090082 2.415139 4.658778 4.542585 11 12 13 14 15 11 C 0.000000 12 H 1.075177 0.000000 13 C 4.827874 5.330258 0.000000 14 H 5.330294 5.964605 1.075179 0.000000 15 H 5.363865 5.804314 1.073245 1.824782 0.000000 16 H 1.073240 1.824776 5.363911 5.804396 5.808609 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.758516 1.023233 0.142431 2 1 0 1.192745 1.927170 -0.277487 3 1 0 0.924306 1.050371 1.215182 4 6 0 -0.758521 1.023236 -0.142450 5 1 0 -1.192751 1.927184 0.277450 6 1 0 -0.924315 1.050349 -1.215202 7 6 0 -1.449289 -0.187206 0.451346 8 1 0 -1.113736 -0.475509 1.432709 9 6 0 1.449277 -0.187225 -0.451333 10 1 0 1.113659 -0.475601 -1.432650 11 6 0 -2.410086 -0.866529 -0.136065 12 1 0 -2.763992 -0.616142 -1.119967 13 6 0 2.410112 -0.866508 0.136068 14 1 0 2.764056 -0.616073 1.119946 15 1 0 2.884209 -1.702892 -0.340951 16 1 0 -2.884231 -1.702860 0.340989 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5988264 1.9532861 1.6642114 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 217.3267000758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.690648583 A.U. after 12 cycles Convg = 0.3764D-08 -V/T = 2.0018 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 -0.002017026 0.000466937 -0.000904262 2 1 -0.000061411 0.000425994 0.000017542 3 1 0.000479766 -0.000203345 -0.000869279 4 6 -0.000942070 0.001893204 0.000801684 5 1 -0.000429126 -0.000034875 -0.000036279 6 1 0.000266535 -0.000392720 0.000895344 7 6 0.001538805 -0.002000223 -0.000812311 8 1 0.000372821 -0.000264539 0.000726960 9 6 0.002250650 -0.001024906 0.000945999 10 1 0.000371980 -0.000328507 -0.000702581 11 6 -0.000152737 0.001295764 -0.000257562 12 1 -0.000149839 -0.000220886 0.000160241 13 6 -0.001309581 -0.000128026 0.000209376 14 1 0.000190400 0.000190604 -0.000160534 15 1 -0.000231641 0.000136301 0.000238234 16 1 -0.000177526 0.000189223 -0.000252571 ------------------------------------------------------------------- Cartesian Forces: Max 0.002250650 RMS 0.000818547 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001680249 RMS 0.000468568 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.64D-03 DEPred=-1.47D-03 R= 1.11D+00 SS= 1.41D+00 RLast= 5.14D-01 DXNew= 8.4853D-01 1.5421D+00 Trust test= 1.11D+00 RLast= 5.14D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00159 0.00237 0.00237 0.01262 0.01287 Eigenvalues --- 0.02682 0.02682 0.02683 0.02736 0.04003 Eigenvalues --- 0.04004 0.05328 0.05329 0.09107 0.09630 Eigenvalues --- 0.12708 0.12712 0.15514 0.15999 0.16000 Eigenvalues --- 0.16000 0.16003 0.16067 0.20915 0.21961 Eigenvalues --- 0.22000 0.22498 0.27284 0.28520 0.30752 Eigenvalues --- 0.37122 0.37224 0.37225 0.37226 0.37229 Eigenvalues --- 0.37229 0.37231 0.37232 0.37314 0.37640 Eigenvalues --- 0.53936 0.610881000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.41178841D-04 EMin= 1.58919544D-03 Quartic linear search produced a step of 0.59942. Iteration 1 RMS(Cart)= 0.15728982 RMS(Int)= 0.01204303 Iteration 2 RMS(Cart)= 0.02315820 RMS(Int)= 0.00016789 Iteration 3 RMS(Cart)= 0.00025052 RMS(Int)= 0.00002709 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002709 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05450 -0.00024 0.00184 -0.00127 0.00057 2.05507 R2 2.05191 -0.00044 0.00368 -0.00319 0.00049 2.05240 R3 2.91689 0.00130 -0.01032 0.01264 0.00232 2.91921 R4 2.86274 -0.00168 -0.00892 -0.00432 -0.01324 2.84950 R5 2.05450 -0.00024 0.00185 -0.00128 0.00057 2.05508 R6 2.05191 -0.00044 0.00368 -0.00319 0.00049 2.05241 R7 2.86275 -0.00168 -0.00893 -0.00432 -0.01325 2.84949 R8 2.03423 -0.00001 0.00364 -0.00189 0.00175 2.03599 R9 2.48530 0.00100 0.00100 0.00041 0.00142 2.48672 R10 2.03423 -0.00001 0.00364 -0.00188 0.00176 2.03599 R11 2.48531 0.00100 0.00101 0.00040 0.00141 2.48672 R12 2.03179 -0.00028 0.00238 -0.00223 0.00015 2.03194 R13 2.02813 0.00005 0.00047 0.00006 0.00052 2.02865 R14 2.03179 -0.00028 0.00239 -0.00224 0.00015 2.03194 R15 2.02814 0.00005 0.00047 0.00005 0.00052 2.02865 A1 1.87531 -0.00018 -0.00750 0.00098 -0.00658 1.86873 A2 1.89785 0.00027 -0.00821 0.00707 -0.00115 1.89670 A3 1.90799 -0.00016 0.00392 -0.00620 -0.00229 1.90571 A4 1.90965 0.00025 0.00005 0.00415 0.00412 1.91377 A5 1.91514 0.00004 0.01171 -0.00602 0.00565 1.92079 A6 1.95606 -0.00021 -0.00029 0.00016 -0.00016 1.95591 A7 1.89786 0.00027 -0.00821 0.00706 -0.00116 1.89670 A8 1.90965 0.00025 0.00007 0.00414 0.00413 1.91378 A9 1.95606 -0.00021 -0.00029 0.00017 -0.00014 1.95592 A10 1.87531 -0.00018 -0.00753 0.00100 -0.00659 1.86872 A11 1.90799 -0.00016 0.00392 -0.00620 -0.00229 1.90570 A12 1.91514 0.00004 0.01172 -0.00603 0.00565 1.92079 A13 2.01440 -0.00001 -0.01358 0.00642 -0.00722 2.00718 A14 2.17824 0.00012 0.01145 -0.00403 0.00737 2.18560 A15 2.09044 -0.00011 0.00207 -0.00205 -0.00004 2.09040 A16 2.01440 0.00000 -0.01360 0.00643 -0.00722 2.00718 A17 2.17824 0.00012 0.01146 -0.00404 0.00736 2.18560 A18 2.09044 -0.00011 0.00208 -0.00206 -0.00004 2.09040 A19 2.12811 -0.00004 0.01014 -0.00553 0.00460 2.13271 A20 2.12554 0.00006 0.00518 -0.00181 0.00336 2.12890 A21 2.02954 -0.00003 -0.01531 0.00733 -0.00799 2.02155 A22 2.12811 -0.00004 0.01015 -0.00553 0.00460 2.13271 A23 2.12554 0.00006 0.00519 -0.00181 0.00336 2.12890 A24 2.02954 -0.00003 -0.01533 0.00734 -0.00800 2.02154 D1 -0.99831 -0.00015 0.01019 -0.00627 0.00390 -0.99441 D2 1.04515 -0.00008 -0.00363 0.00127 -0.00235 1.04280 D3 -3.10961 0.00001 0.01104 -0.00338 0.00764 -3.10197 D4 1.04515 -0.00008 -0.00360 0.00126 -0.00234 1.04281 D5 3.08861 0.00000 -0.01742 0.00880 -0.00859 3.08002 D6 -1.06615 0.00008 -0.00275 0.00415 0.00140 -1.06475 D7 -3.10962 0.00001 0.01104 -0.00338 0.00764 -3.10197 D8 -1.06615 0.00008 -0.00278 0.00416 0.00139 -1.06476 D9 1.06227 0.00017 0.01189 -0.00050 0.01139 1.07366 D10 -1.39766 0.00032 0.09298 0.11436 0.20735 -1.19031 D11 1.72800 0.00051 0.08667 0.13909 0.22577 1.95378 D12 2.83305 0.00061 0.09305 0.12033 0.21339 3.04644 D13 -0.32447 0.00080 0.08673 0.14506 0.23181 -0.09266 D14 0.70778 0.00041 0.08513 0.11915 0.20425 0.91203 D15 -2.44975 0.00060 0.07881 0.14389 0.22268 -2.22707 D16 0.70787 0.00041 0.08517 0.11910 0.20424 0.91211 D17 -2.44969 0.00060 0.07882 0.14398 0.22278 -2.22692 D18 -1.39757 0.00032 0.09302 0.11431 0.20734 -1.19022 D19 1.72806 0.00051 0.08667 0.13919 0.22588 1.95394 D20 2.83315 0.00061 0.09312 0.12026 0.21339 3.04654 D21 -0.32441 0.00080 0.08677 0.14514 0.23192 -0.09249 D22 0.02929 -0.00022 0.00650 -0.02113 -0.01462 0.01467 D23 -3.11288 -0.00041 0.00805 -0.03168 -0.02363 -3.13651 D24 -3.12891 -0.00002 -0.00015 0.00483 0.00467 -3.12424 D25 0.01209 -0.00021 0.00139 -0.00572 -0.00433 0.00776 D26 0.02930 -0.00022 0.00650 -0.02114 -0.01463 0.01467 D27 -3.11294 -0.00040 0.00796 -0.03145 -0.02348 -3.13643 D28 -3.12887 -0.00002 -0.00011 0.00466 0.00454 -3.12432 D29 0.01207 -0.00020 0.00135 -0.00564 -0.00430 0.00777 Item Value Threshold Converged? Maximum Force 0.001680 0.000450 NO RMS Force 0.000469 0.000300 NO Maximum Displacement 0.509045 0.001800 NO RMS Displacement 0.175481 0.001200 NO Predicted change in Energy=-1.031779D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.471766 0.306673 0.057723 2 1 0 -2.650626 -0.140968 -0.497252 3 1 0 -4.093573 -0.507247 0.418934 4 6 0 -2.890412 1.087926 1.256897 5 1 0 -2.296477 0.406453 1.861456 6 1 0 -2.219400 1.862588 0.897419 7 6 0 -3.971337 1.696986 2.113852 8 1 0 -4.735906 1.010790 2.438435 9 6 0 -4.267492 1.195026 -0.864985 10 1 0 -3.754088 2.081651 -1.198297 11 6 0 -4.034574 2.962061 2.470533 12 1 0 -3.301710 3.683291 2.156028 13 6 0 -5.498737 0.962802 -1.267154 14 1 0 -6.052829 0.098885 -0.946520 15 1 0 -6.015655 1.630305 -1.930234 16 1 0 -4.827617 3.339777 3.087666 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087497 0.000000 3 H 1.086086 1.748042 0.000000 4 C 1.544781 2.155160 2.166646 0.000000 5 H 2.155160 2.447160 2.478965 1.087500 0.000000 6 H 2.166653 2.478971 3.059018 1.086086 1.748038 7 C 2.531840 3.455462 2.783223 1.507887 2.129398 8 H 2.785969 3.780634 2.606801 2.192676 2.578554 9 C 1.507893 2.129404 2.139259 2.531838 3.455463 10 H 2.192678 2.578590 3.071332 2.785929 3.780609 11 C 3.631734 4.511302 4.030960 2.508864 3.150093 12 H 3.979115 4.699868 4.604905 2.777322 3.440194 13 C 2.508867 3.150046 2.641670 3.631783 4.511340 14 H 2.777331 3.440110 2.463848 3.979212 4.699947 15 H 3.489319 4.063775 3.712428 4.496568 5.450414 16 H 4.496511 5.450368 4.739256 3.489314 4.063822 6 7 8 9 10 6 H 0.000000 7 C 2.139256 0.000000 8 H 3.071334 1.077397 0.000000 9 C 2.783233 3.035316 3.341547 0.000000 10 H 2.606776 3.341481 3.916188 1.077397 0.000000 11 C 2.641663 1.315916 2.073730 3.781844 3.783399 12 H 2.463828 2.096565 3.046134 4.031218 3.744515 13 C 4.031010 3.781954 3.783596 1.315915 2.073732 14 H 4.604991 4.031428 3.744833 2.096569 3.046139 15 H 4.739317 4.531922 4.594216 2.092916 2.419531 16 H 3.712421 2.092915 2.419524 4.531793 4.593999 11 12 13 14 15 11 C 0.000000 12 H 1.075256 0.000000 13 C 4.484541 4.893482 0.000000 14 H 4.893606 5.481097 1.075256 0.000000 15 H 5.006496 5.317686 1.073518 1.820528 0.000000 16 H 1.073518 1.820534 5.006483 5.317818 5.432591 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760498 1.069013 0.134910 2 1 0 1.189171 1.974508 -0.288136 3 1 0 0.941525 1.100520 1.205339 4 6 0 -0.760529 1.069015 -0.134949 5 1 0 -1.189189 1.974540 0.288053 6 1 0 -0.941566 1.100479 -1.205379 7 6 0 -1.443140 -0.131834 0.469807 8 1 0 -1.239900 -0.292512 1.515589 9 6 0 1.443087 -0.131885 -0.469785 10 1 0 1.239775 -0.292659 -1.515539 11 6 0 -2.235266 -0.960224 -0.176677 12 1 0 -2.452123 -0.845885 -1.223613 13 6 0 2.235330 -0.960159 0.176701 14 1 0 2.452324 -0.845682 1.223594 15 1 0 2.698820 -1.798399 -0.308036 16 1 0 -2.698719 -1.798466 0.308093 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8902663 2.1438368 1.7624699 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.5901677467 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691549566 A.U. after 12 cycles Convg = 0.5850D-08 -V/T = 2.0018 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 -0.001129418 -0.003013796 -0.001366868 2 1 0.000242574 0.000491971 0.000319698 3 1 -0.000081410 0.000758645 -0.000152243 4 6 0.002635198 0.001813837 0.001423761 5 1 -0.000412664 -0.000355844 -0.000326935 6 1 -0.000764735 -0.000084133 0.000121456 7 6 -0.001079282 -0.000105915 0.000159686 8 1 0.000352886 0.000537537 0.000639176 9 6 -0.000124287 0.001064986 -0.000205119 10 1 -0.000419676 -0.000483956 -0.000639770 11 6 -0.000164617 0.000945011 -0.000390489 12 1 0.000409472 -0.001014557 -0.000018223 13 6 -0.000974049 -0.000039873 0.000345041 14 1 0.001078016 -0.000171102 0.000073598 15 1 0.000629248 0.000348119 0.000016096 16 1 -0.000197256 -0.000690930 0.000001135 ------------------------------------------------------------------- Cartesian Forces: Max 0.003013796 RMS 0.000867371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002071130 RMS 0.000500541 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -9.01D-04 DEPred=-1.03D-03 R= 8.73D-01 SS= 1.41D+00 RLast= 7.56D-01 DXNew= 1.4270D+00 2.2692D+00 Trust test= 8.73D-01 RLast= 7.56D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00181 0.00237 0.00256 0.01266 0.01331 Eigenvalues --- 0.02682 0.02682 0.02697 0.02739 0.03982 Eigenvalues --- 0.03984 0.05321 0.05369 0.09119 0.09727 Eigenvalues --- 0.12718 0.12758 0.15879 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16160 0.21163 0.21945 Eigenvalues --- 0.22000 0.22488 0.27389 0.28520 0.30484 Eigenvalues --- 0.37091 0.37224 0.37226 0.37226 0.37229 Eigenvalues --- 0.37229 0.37231 0.37233 0.37251 0.37612 Eigenvalues --- 0.53936 0.615701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-4.26419612D-05. DIIS coeffs: 1.15092 -0.15092 Iteration 1 RMS(Cart)= 0.05906063 RMS(Int)= 0.00165094 Iteration 2 RMS(Cart)= 0.00207624 RMS(Int)= 0.00001772 Iteration 3 RMS(Cart)= 0.00000167 RMS(Int)= 0.00001768 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001768 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05507 -0.00018 0.00009 -0.00068 -0.00059 2.05448 R2 2.05240 -0.00057 0.00007 -0.00164 -0.00157 2.05084 R3 2.91921 0.00207 0.00035 0.00689 0.00724 2.92646 R4 2.84950 0.00057 -0.00200 0.00290 0.00091 2.85041 R5 2.05508 -0.00018 0.00009 -0.00068 -0.00060 2.05448 R6 2.05241 -0.00057 0.00007 -0.00164 -0.00157 2.05084 R7 2.84949 0.00058 -0.00200 0.00291 0.00091 2.85041 R8 2.03599 -0.00040 0.00026 -0.00108 -0.00082 2.03517 R9 2.48672 -0.00084 0.00021 -0.00115 -0.00094 2.48578 R10 2.03599 -0.00040 0.00027 -0.00108 -0.00082 2.03517 R11 2.48672 -0.00084 0.00021 -0.00115 -0.00094 2.48578 R12 2.03194 -0.00040 0.00002 -0.00104 -0.00102 2.03092 R13 2.02865 -0.00010 0.00008 -0.00034 -0.00027 2.02839 R14 2.03194 -0.00040 0.00002 -0.00104 -0.00102 2.03092 R15 2.02865 -0.00010 0.00008 -0.00034 -0.00027 2.02839 A1 1.86873 0.00033 -0.00099 0.00548 0.00449 1.87321 A2 1.89670 -0.00039 -0.00017 -0.00454 -0.00471 1.89199 A3 1.90571 0.00007 -0.00035 0.00120 0.00085 1.90656 A4 1.91377 -0.00004 0.00062 -0.00074 -0.00012 1.91365 A5 1.92079 -0.00021 0.00085 -0.00098 -0.00013 1.92066 A6 1.95591 0.00024 -0.00002 -0.00019 -0.00021 1.95570 A7 1.89670 -0.00039 -0.00018 -0.00453 -0.00471 1.89199 A8 1.91378 -0.00004 0.00062 -0.00075 -0.00013 1.91365 A9 1.95592 0.00024 -0.00002 -0.00020 -0.00023 1.95569 A10 1.86872 0.00033 -0.00099 0.00549 0.00449 1.87321 A11 1.90570 0.00007 -0.00035 0.00122 0.00087 1.90657 A12 1.92079 -0.00021 0.00085 -0.00098 -0.00013 1.92066 A13 2.00718 0.00098 -0.00109 0.00597 0.00484 2.01202 A14 2.18560 -0.00085 0.00111 -0.00447 -0.00340 2.18220 A15 2.09040 -0.00013 -0.00001 -0.00146 -0.00151 2.08889 A16 2.00718 0.00098 -0.00109 0.00597 0.00484 2.01202 A17 2.18560 -0.00085 0.00111 -0.00447 -0.00340 2.18220 A18 2.09040 -0.00013 -0.00001 -0.00146 -0.00151 2.08889 A19 2.13271 -0.00078 0.00069 -0.00510 -0.00444 2.12827 A20 2.12890 -0.00033 0.00051 -0.00228 -0.00181 2.12709 A21 2.02155 0.00111 -0.00121 0.00751 0.00627 2.02782 A22 2.13271 -0.00078 0.00069 -0.00510 -0.00444 2.12827 A23 2.12890 -0.00033 0.00051 -0.00229 -0.00181 2.12709 A24 2.02154 0.00111 -0.00121 0.00752 0.00628 2.02781 D1 -0.99441 -0.00003 0.00059 0.04087 0.04146 -0.95295 D2 1.04280 0.00013 -0.00036 0.04445 0.04409 1.08689 D3 -3.10197 -0.00001 0.00115 0.04252 0.04368 -3.05829 D4 1.04281 0.00013 -0.00035 0.04444 0.04409 1.08689 D5 3.08002 0.00028 -0.00130 0.04802 0.04672 3.12674 D6 -1.06475 0.00015 0.00021 0.04609 0.04630 -1.01844 D7 -3.10197 0.00000 0.00115 0.04254 0.04369 -3.05828 D8 -1.06476 0.00015 0.00021 0.04612 0.04632 -1.01844 D9 1.07366 0.00002 0.00172 0.04419 0.04591 1.11956 D10 -1.19031 0.00040 0.03129 0.04745 0.07876 -1.11155 D11 1.95378 0.00023 0.03407 0.02952 0.06358 2.01736 D12 3.04644 0.00008 0.03220 0.04068 0.07289 3.11933 D13 -0.09266 -0.00009 0.03499 0.02274 0.05772 -0.03494 D14 0.91203 0.00011 0.03083 0.04245 0.07328 0.98531 D15 -2.22707 -0.00006 0.03361 0.02451 0.05811 -2.16896 D16 0.91211 0.00011 0.03082 0.04247 0.07331 0.98542 D17 -2.22692 -0.00006 0.03362 0.02436 0.05797 -2.16895 D18 -1.19022 0.00040 0.03129 0.04747 0.07878 -1.11145 D19 1.95394 0.00023 0.03409 0.02936 0.06344 2.01737 D20 3.04654 0.00007 0.03221 0.04067 0.07289 3.11943 D21 -0.09249 -0.00009 0.03500 0.02256 0.05755 -0.03494 D22 0.01467 -0.00026 -0.00221 -0.00474 -0.00697 0.00771 D23 -3.13651 0.00011 -0.00357 0.01251 0.00893 -3.12758 D24 -3.12424 -0.00044 0.00071 -0.02367 -0.02294 3.13600 D25 0.00776 -0.00006 -0.00065 -0.00641 -0.00705 0.00071 D26 0.01467 -0.00026 -0.00221 -0.00471 -0.00694 0.00772 D27 -3.13643 0.00011 -0.00354 0.01230 0.00874 -3.12769 D28 -3.12432 -0.00044 0.00069 -0.02345 -0.02274 3.13612 D29 0.00777 -0.00006 -0.00065 -0.00644 -0.00707 0.00070 Item Value Threshold Converged? Maximum Force 0.002071 0.000450 NO RMS Force 0.000501 0.000300 NO Maximum Displacement 0.161857 0.001800 NO RMS Displacement 0.059398 0.001200 NO Predicted change in Energy=-1.161260D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.470797 0.301615 0.058077 2 1 0 -2.649388 -0.162961 -0.481758 3 1 0 -4.110250 -0.495966 0.422420 4 6 0 -2.885277 1.088119 1.256736 5 1 0 -2.274139 0.409668 1.846806 6 1 0 -2.233962 1.876235 0.892809 7 6 0 -3.965364 1.673042 2.132211 8 1 0 -4.674967 0.963510 2.523213 9 6 0 -4.242005 1.193837 -0.882329 10 1 0 -3.690874 2.029846 -1.278811 11 6 0 -4.077506 2.945966 2.444323 12 1 0 -3.387008 3.683965 2.078831 13 6 0 -5.493655 1.009078 -1.242277 14 1 0 -6.075685 0.184536 -0.872973 15 1 0 -5.990251 1.670603 -1.926321 16 1 0 -4.861072 3.305909 3.083544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087183 0.000000 3 H 1.085256 1.750014 0.000000 4 C 1.548614 2.154811 2.169325 0.000000 5 H 2.154812 2.427123 2.494063 1.087184 0.000000 6 H 2.169324 2.494060 3.060892 1.085256 1.750012 7 C 2.535240 3.454785 2.765678 1.508370 2.130215 8 H 2.822238 3.794965 2.619601 2.196015 2.555043 9 C 1.508372 2.130208 2.138963 2.535248 3.454793 10 H 2.196016 2.555071 3.074051 2.822204 3.794944 11 C 3.613151 4.501878 3.992000 2.506665 3.168907 12 H 3.940908 4.679694 4.553965 2.768752 3.466026 13 C 2.506667 3.168899 2.636320 3.613164 4.501890 14 H 2.768755 3.466024 2.450319 3.940918 4.679705 15 H 3.487063 4.075547 3.707426 4.484640 5.443889 16 H 4.484652 5.443895 4.701018 3.487060 4.075532 6 7 8 9 10 6 H 0.000000 7 C 2.138962 0.000000 8 H 3.074052 1.076965 0.000000 9 C 2.765686 3.064901 3.440672 0.000000 10 H 2.619565 3.440600 4.069509 1.076965 0.000000 11 C 2.636319 1.315419 2.072032 3.763459 3.853633 12 H 2.450317 2.093121 3.042563 3.962350 3.755290 13 C 3.992011 3.763468 3.853731 1.315419 2.072033 14 H 4.553973 3.962353 3.755382 2.093122 3.042565 15 H 4.701009 4.535620 4.693432 2.091313 2.415669 16 H 3.707425 2.091311 2.415665 4.535663 4.693384 11 12 13 14 15 11 C 0.000000 12 H 1.074716 0.000000 13 C 4.398640 4.756337 0.000000 14 H 4.756329 5.309249 1.074716 0.000000 15 H 4.938387 5.183795 1.073377 1.823522 0.000000 16 H 1.073377 1.823524 4.938454 5.183848 5.389621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.759532 1.072955 0.150526 2 1 0 1.188186 1.989635 -0.246865 3 1 0 0.918713 1.080549 1.224017 4 6 0 -0.759537 1.072955 -0.150532 5 1 0 -1.188192 1.989640 0.246850 6 1 0 -0.918719 1.080543 -1.224024 7 6 0 -1.459379 -0.111684 0.467556 8 1 0 -1.338160 -0.213068 1.532865 9 6 0 1.459385 -0.111682 -0.467557 10 1 0 1.338086 -0.213127 -1.532850 11 6 0 -2.191018 -0.984376 -0.190804 12 1 0 -2.340392 -0.914969 -1.252822 13 6 0 2.191038 -0.984360 0.190807 14 1 0 2.340404 -0.914954 1.252827 15 1 0 2.677649 -1.803567 -0.303407 16 1 0 -2.677700 -1.803528 0.303431 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7607703 2.1810266 1.7814370 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.7178833407 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691646747 A.U. after 10 cycles Convg = 0.5799D-08 -V/T = 2.0018 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 -0.000229147 -0.000546479 -0.000654070 2 1 -0.000058844 0.000144615 -0.000053596 3 1 -0.000071864 0.000344943 0.000062184 4 6 0.000451286 0.000368153 0.000657145 5 1 -0.000157887 0.000027539 0.000046436 6 1 -0.000349536 -0.000008647 -0.000077219 7 6 0.000554273 -0.000405614 0.000808228 8 1 -0.000212242 0.000117129 -0.000413943 9 6 0.000550019 -0.000472902 -0.000761827 10 1 -0.000177714 0.000192488 0.000396807 11 6 0.000300241 0.000511334 0.000536094 12 1 -0.000123562 -0.000155039 -0.000327976 13 6 -0.000411314 -0.000419931 -0.000533254 14 1 0.000111227 0.000163646 0.000324509 15 1 0.000048084 0.000249519 0.000271758 16 1 -0.000223022 -0.000110755 -0.000281278 ------------------------------------------------------------------- Cartesian Forces: Max 0.000808228 RMS 0.000364828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000998708 RMS 0.000211110 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -9.72D-05 DEPred=-1.16D-04 R= 8.37D-01 SS= 1.41D+00 RLast= 2.74D-01 DXNew= 2.4000D+00 8.2146D-01 Trust test= 8.37D-01 RLast= 2.74D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00164 0.00237 0.00257 0.01262 0.01573 Eigenvalues --- 0.02682 0.02682 0.02684 0.03348 0.03997 Eigenvalues --- 0.04026 0.05261 0.05335 0.09101 0.09693 Eigenvalues --- 0.12710 0.12801 0.15089 0.15999 0.16000 Eigenvalues --- 0.16000 0.16025 0.16067 0.20808 0.21956 Eigenvalues --- 0.22000 0.22531 0.27371 0.28520 0.29219 Eigenvalues --- 0.36899 0.37211 0.37225 0.37226 0.37227 Eigenvalues --- 0.37229 0.37229 0.37231 0.37237 0.37541 Eigenvalues --- 0.53936 0.615771000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.11017644D-05. DIIS coeffs: 0.83189 0.22107 -0.05296 Iteration 1 RMS(Cart)= 0.01213930 RMS(Int)= 0.00006888 Iteration 2 RMS(Cart)= 0.00009742 RMS(Int)= 0.00001146 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001146 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05448 -0.00008 0.00013 -0.00048 -0.00035 2.05412 R2 2.05084 -0.00019 0.00029 -0.00096 -0.00067 2.05016 R3 2.92646 0.00100 -0.00109 0.00469 0.00359 2.93005 R4 2.85041 -0.00004 -0.00085 0.00133 0.00047 2.85088 R5 2.05448 -0.00008 0.00013 -0.00049 -0.00036 2.05412 R6 2.05084 -0.00019 0.00029 -0.00096 -0.00067 2.05016 R7 2.85041 -0.00004 -0.00086 0.00133 0.00048 2.85088 R8 2.03517 -0.00009 0.00023 -0.00052 -0.00029 2.03488 R9 2.48578 0.00022 0.00023 0.00022 0.00045 2.48624 R10 2.03517 -0.00009 0.00023 -0.00052 -0.00029 2.03488 R11 2.48578 0.00022 0.00023 0.00022 0.00045 2.48624 R12 2.03092 -0.00007 0.00018 -0.00046 -0.00028 2.03064 R13 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 R14 2.03092 -0.00007 0.00018 -0.00046 -0.00028 2.03064 R15 2.02839 -0.00004 0.00007 -0.00025 -0.00017 2.02821 A1 1.87321 0.00016 -0.00110 0.00369 0.00258 1.87580 A2 1.89199 0.00000 0.00073 -0.00140 -0.00067 1.89132 A3 1.90656 -0.00013 -0.00026 0.00053 0.00027 1.90683 A4 1.91365 -0.00016 0.00024 -0.00179 -0.00156 1.91209 A5 1.92066 -0.00012 0.00032 -0.00128 -0.00096 1.91970 A6 1.95570 0.00026 0.00003 0.00042 0.00044 1.95614 A7 1.89199 0.00000 0.00073 -0.00140 -0.00067 1.89132 A8 1.91365 -0.00017 0.00024 -0.00179 -0.00156 1.91209 A9 1.95569 0.00026 0.00003 0.00042 0.00045 1.95614 A10 1.87321 0.00016 -0.00110 0.00369 0.00259 1.87580 A11 1.90657 -0.00013 -0.00027 0.00053 0.00026 1.90683 A12 1.92066 -0.00012 0.00032 -0.00128 -0.00096 1.91970 A13 2.01202 0.00007 -0.00120 0.00238 0.00115 2.01317 A14 2.18220 -0.00015 0.00096 -0.00224 -0.00131 2.18089 A15 2.08889 0.00008 0.00025 0.00000 0.00022 2.08911 A16 2.01202 0.00007 -0.00120 0.00238 0.00115 2.01317 A17 2.18220 -0.00015 0.00096 -0.00224 -0.00131 2.18089 A18 2.08889 0.00008 0.00025 0.00000 0.00022 2.08911 A19 2.12827 -0.00018 0.00099 -0.00258 -0.00161 2.12666 A20 2.12709 -0.00007 0.00048 -0.00119 -0.00073 2.12636 A21 2.02782 0.00025 -0.00148 0.00383 0.00233 2.03015 A22 2.12827 -0.00018 0.00099 -0.00258 -0.00161 2.12666 A23 2.12709 -0.00007 0.00048 -0.00120 -0.00073 2.12636 A24 2.02781 0.00025 -0.00148 0.00383 0.00234 2.03015 D1 -0.95295 -0.00006 -0.00676 0.01749 0.01073 -0.94222 D2 1.08689 0.00004 -0.00754 0.02013 0.01259 1.09948 D3 -3.05829 -0.00006 -0.00694 0.01751 0.01057 -3.04772 D4 1.08689 0.00004 -0.00754 0.02012 0.01258 1.09948 D5 3.12674 0.00014 -0.00831 0.02275 0.01444 3.14118 D6 -1.01844 0.00004 -0.00771 0.02014 0.01243 -1.00602 D7 -3.05828 -0.00006 -0.00694 0.01750 0.01056 -3.04772 D8 -1.01844 0.00004 -0.00771 0.02013 0.01242 -1.00602 D9 1.11956 -0.00006 -0.00711 0.01752 0.01040 1.12996 D10 -1.11155 -0.00019 -0.00226 -0.00024 -0.00250 -1.11405 D11 2.01736 0.00014 0.00127 0.01313 0.01440 2.03176 D12 3.11933 -0.00023 -0.00095 -0.00428 -0.00524 3.11409 D13 -0.03494 0.00010 0.00257 0.00908 0.01166 -0.02328 D14 0.98531 -0.00011 -0.00150 -0.00137 -0.00287 0.98244 D15 -2.16896 0.00022 0.00203 0.01200 0.01403 -2.15494 D16 0.98542 -0.00011 -0.00151 -0.00151 -0.00302 0.98239 D17 -2.16895 0.00022 0.00205 0.01196 0.01402 -2.15493 D18 -1.11145 -0.00019 -0.00226 -0.00038 -0.00265 -1.11409 D19 2.01737 0.00014 0.00130 0.01309 0.01439 2.03176 D20 3.11943 -0.00023 -0.00095 -0.00443 -0.00538 3.11405 D21 -0.03494 0.00010 0.00261 0.00904 0.01166 -0.02328 D22 0.00771 0.00010 0.00040 -0.00353 -0.00312 0.00458 D23 -3.12758 -0.00046 -0.00275 -0.01386 -0.01661 3.13900 D24 3.13600 0.00044 0.00410 0.01051 0.01461 -3.13257 D25 0.00071 -0.00012 0.00096 0.00018 0.00113 0.00184 D26 0.00772 0.00009 0.00039 -0.00353 -0.00313 0.00459 D27 -3.12769 -0.00046 -0.00271 -0.01375 -0.01645 3.13904 D28 3.13612 0.00043 0.00406 0.01040 0.01445 -3.13261 D29 0.00070 -0.00012 0.00096 0.00018 0.00113 0.00183 Item Value Threshold Converged? Maximum Force 0.000999 0.000450 NO RMS Force 0.000211 0.000300 YES Maximum Displacement 0.033537 0.001800 NO RMS Displacement 0.012180 0.001200 NO Predicted change in Energy=-2.788229D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.468893 0.298621 0.057889 2 1 0 -2.647950 -0.170499 -0.478338 3 1 0 -4.113401 -0.493365 0.424462 4 6 0 -2.881937 1.086943 1.257109 5 1 0 -2.266316 0.409830 1.843699 6 1 0 -2.237101 1.878667 0.890547 7 6 0 -3.961229 1.666810 2.137349 8 1 0 -4.668956 0.955546 2.528181 9 6 0 -4.234813 1.191042 -0.887041 10 1 0 -3.681554 2.025541 -1.283323 11 6 0 -4.084410 2.941614 2.438448 12 1 0 -3.402919 3.681792 2.061084 13 6 0 -5.491214 1.017000 -1.236508 14 1 0 -6.077858 0.201147 -0.855811 15 1 0 -5.988582 1.685904 -1.912624 16 1 0 -4.875067 3.300406 3.069376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086996 0.000000 3 H 1.084900 1.751238 0.000000 4 C 1.550516 2.155849 2.169604 0.000000 5 H 2.155848 2.423692 2.498343 1.086995 0.000000 6 H 2.169603 2.498344 3.060110 1.084900 1.751239 7 C 2.537419 3.455752 2.761068 1.508622 2.130484 8 H 2.823835 3.793626 2.614119 2.196890 2.557147 9 C 1.508622 2.130485 2.138226 2.537419 3.455751 10 H 2.196890 2.557133 3.073745 2.823854 3.793638 11 C 3.609894 4.500700 3.981967 2.506254 3.173188 12 H 3.932301 4.675338 4.540403 2.766052 3.470571 13 C 2.506254 3.173188 2.634083 3.609896 4.500700 14 H 2.766052 3.470572 2.445514 3.932299 4.675335 15 H 3.486589 4.082062 3.705063 4.478527 5.439999 16 H 4.478515 5.439991 4.687047 3.486589 4.082071 6 7 8 9 10 6 H 0.000000 7 C 2.138228 0.000000 8 H 3.073747 1.076812 0.000000 9 C 2.761069 3.073783 3.450751 0.000000 10 H 2.614139 3.450783 4.080124 1.076812 0.000000 11 C 2.634086 1.315659 2.072248 3.761117 3.853968 12 H 2.445516 2.092291 3.041948 3.948078 3.742441 13 C 3.981970 3.761119 3.853929 1.315660 2.072249 14 H 4.540402 3.948075 3.742395 2.092291 3.041949 15 H 4.687060 4.529106 4.689945 2.091031 2.415315 16 H 3.705065 2.091031 2.415314 4.529081 4.689962 11 12 13 14 15 11 C 0.000000 12 H 1.074569 0.000000 13 C 4.380473 4.726119 0.000000 14 H 4.726112 5.270528 1.074569 0.000000 15 H 4.912688 5.143887 1.073285 1.824645 0.000000 16 H 1.073285 1.824645 4.912659 5.143851 5.354143 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759906 1.074624 -0.153514 2 1 0 -1.188317 1.993877 0.237633 3 1 0 -0.913407 1.074831 -1.227500 4 6 0 0.759909 1.074624 0.153511 5 1 0 1.188318 1.993876 -0.237640 6 1 0 0.913410 1.074837 1.227497 7 6 0 1.463946 -0.106120 -0.467869 8 1 0 1.345364 -0.204973 -1.533556 9 6 0 -1.463943 -0.106120 0.467869 10 1 0 -1.345397 -0.204945 1.533563 11 6 0 2.181739 -0.988908 0.192750 12 1 0 2.316071 -0.928213 1.257160 13 6 0 -2.181738 -0.988909 -0.192748 14 1 0 -2.316062 -0.928221 -1.257160 15 1 0 -2.660109 -1.813095 0.301032 16 1 0 2.660077 -1.813119 -0.301021 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7299376 2.1901020 1.7854985 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.7394085750 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691662583 A.U. after 13 cycles Convg = 0.2171D-08 -V/T = 2.0018 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 0.000017882 -0.000026510 -0.000460411 2 1 -0.000022045 -0.000048255 0.000039403 3 1 -0.000004220 -0.000022983 -0.000022957 4 6 0.000011120 0.000003476 0.000462813 5 1 0.000044503 0.000030585 -0.000038557 6 1 0.000020378 0.000010054 0.000023832 7 6 -0.000132213 0.000125963 -0.000531149 8 1 0.000118984 -0.000074971 0.000103972 9 6 -0.000173898 0.000116503 0.000516639 10 1 0.000103213 -0.000101734 -0.000094818 11 6 -0.000145319 -0.000016468 -0.000191334 12 1 0.000054984 0.000015331 0.000115049 13 6 -0.000023065 0.000150952 0.000184243 14 1 0.000001868 -0.000060365 -0.000112358 15 1 0.000020399 -0.000110397 -0.000125423 16 1 0.000107430 0.000008819 0.000131057 ------------------------------------------------------------------- Cartesian Forces: Max 0.000531149 RMS 0.000166470 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000213584 RMS 0.000087078 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -1.58D-05 DEPred=-2.79D-05 R= 5.68D-01 SS= 1.41D+00 RLast= 5.91D-02 DXNew= 2.4000D+00 1.7744D-01 Trust test= 5.68D-01 RLast= 5.91D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00180 0.00237 0.00266 0.01262 0.01690 Eigenvalues --- 0.02682 0.02682 0.02707 0.03906 0.04002 Eigenvalues --- 0.04223 0.05207 0.05340 0.09098 0.09663 Eigenvalues --- 0.12709 0.12793 0.14971 0.16000 0.16000 Eigenvalues --- 0.16000 0.16011 0.16104 0.20938 0.21963 Eigenvalues --- 0.22000 0.23024 0.27554 0.27858 0.28520 Eigenvalues --- 0.36795 0.37210 0.37225 0.37226 0.37227 Eigenvalues --- 0.37229 0.37229 0.37232 0.37237 0.37536 Eigenvalues --- 0.53936 0.615641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.79698588D-06. DIIS coeffs: 0.70403 0.27586 0.01461 0.00550 Iteration 1 RMS(Cart)= 0.00701910 RMS(Int)= 0.00002170 Iteration 2 RMS(Cart)= 0.00003006 RMS(Int)= 0.00000277 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000277 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05412 -0.00002 0.00011 -0.00014 -0.00002 2.05410 R2 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R3 2.93005 0.00014 -0.00122 0.00156 0.00034 2.93039 R4 2.85088 -0.00020 -0.00009 -0.00043 -0.00052 2.85037 R5 2.05412 -0.00001 0.00011 -0.00013 -0.00002 2.05410 R6 2.05016 0.00001 0.00023 -0.00019 0.00004 2.05020 R7 2.85088 -0.00020 -0.00009 -0.00043 -0.00052 2.85037 R8 2.03488 0.00001 0.00009 -0.00008 0.00001 2.03489 R9 2.48624 0.00002 -0.00012 0.00019 0.00007 2.48630 R10 2.03488 0.00001 0.00009 -0.00008 0.00001 2.03489 R11 2.48624 0.00002 -0.00012 0.00019 0.00007 2.48630 R12 2.03064 0.00001 0.00010 -0.00008 0.00002 2.03066 R13 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 R14 2.03064 0.00001 0.00010 -0.00008 0.00002 2.03066 R15 2.02821 0.00000 0.00005 -0.00005 0.00001 2.02822 A1 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A2 1.89132 0.00005 0.00030 0.00048 0.00078 1.89210 A3 1.90683 0.00012 -0.00008 0.00079 0.00071 1.90753 A4 1.91209 0.00008 0.00044 -0.00052 -0.00008 1.91202 A5 1.91970 0.00001 0.00026 -0.00085 -0.00059 1.91911 A6 1.95614 -0.00020 -0.00013 -0.00044 -0.00057 1.95557 A7 1.89132 0.00005 0.00030 0.00048 0.00078 1.89210 A8 1.91209 0.00008 0.00044 -0.00052 -0.00008 1.91202 A9 1.95614 -0.00020 -0.00013 -0.00044 -0.00057 1.95557 A10 1.87580 -0.00005 -0.00082 0.00061 -0.00021 1.87559 A11 1.90683 0.00012 -0.00008 0.00079 0.00071 1.90754 A12 1.91970 0.00001 0.00026 -0.00085 -0.00059 1.91911 A13 2.01317 -0.00010 -0.00040 -0.00013 -0.00052 2.01265 A14 2.18089 0.00008 0.00041 -0.00012 0.00030 2.18119 A15 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A16 2.01317 -0.00010 -0.00040 -0.00013 -0.00052 2.01265 A17 2.18089 0.00008 0.00041 -0.00012 0.00030 2.18119 A18 2.08911 0.00003 -0.00003 0.00026 0.00023 2.08934 A19 2.12666 0.00003 0.00054 -0.00034 0.00021 2.12687 A20 2.12636 0.00002 0.00023 -0.00013 0.00011 2.12647 A21 2.03015 -0.00005 -0.00077 0.00047 -0.00030 2.02985 A22 2.12666 0.00003 0.00054 -0.00034 0.00021 2.12686 A23 2.12636 0.00002 0.00023 -0.00013 0.00011 2.12647 A24 2.03015 -0.00005 -0.00077 0.00047 -0.00030 2.02985 D1 -0.94222 0.00001 -0.00403 -0.00395 -0.00798 -0.95020 D2 1.09948 0.00002 -0.00460 -0.00323 -0.00783 1.09165 D3 -3.04772 -0.00005 -0.00405 -0.00498 -0.00903 -3.05675 D4 1.09948 0.00002 -0.00460 -0.00323 -0.00783 1.09165 D5 3.14118 0.00003 -0.00517 -0.00252 -0.00769 3.13350 D6 -1.00602 -0.00004 -0.00462 -0.00426 -0.00888 -1.01490 D7 -3.04772 -0.00005 -0.00405 -0.00498 -0.00902 -3.05675 D8 -1.00602 -0.00004 -0.00461 -0.00426 -0.00888 -1.01490 D9 1.12996 -0.00011 -0.00406 -0.00601 -0.01007 1.11989 D10 -1.11405 0.00006 -0.00198 0.00004 -0.00195 -1.11600 D11 2.03176 -0.00007 -0.00678 0.00004 -0.00674 2.02502 D12 3.11409 0.00005 -0.00109 -0.00068 -0.00177 3.11233 D13 -0.02328 -0.00009 -0.00589 -0.00068 -0.00656 -0.02985 D14 0.98244 0.00008 -0.00175 0.00088 -0.00086 0.98158 D15 -2.15494 -0.00005 -0.00654 0.00089 -0.00566 -2.16059 D16 0.98239 0.00008 -0.00170 0.00089 -0.00081 0.98158 D17 -2.15493 -0.00005 -0.00654 0.00088 -0.00566 -2.16059 D18 -1.11409 0.00006 -0.00194 0.00004 -0.00190 -1.11599 D19 2.03176 -0.00007 -0.00678 0.00003 -0.00675 2.02502 D20 3.11405 0.00005 -0.00105 -0.00067 -0.00172 3.11233 D21 -0.02328 -0.00009 -0.00588 -0.00068 -0.00656 -0.02984 D22 0.00458 -0.00004 0.00115 -0.00007 0.00108 0.00566 D23 3.13900 0.00021 0.00487 0.00053 0.00539 -3.13880 D24 -3.13257 -0.00018 -0.00389 -0.00007 -0.00396 -3.13654 D25 0.00184 0.00007 -0.00017 0.00052 0.00035 0.00219 D26 0.00459 -0.00004 0.00115 -0.00009 0.00106 0.00565 D27 3.13904 0.00021 0.00482 0.00053 0.00535 -3.13879 D28 -3.13261 -0.00017 -0.00385 -0.00008 -0.00393 -3.13654 D29 0.00183 0.00007 -0.00017 0.00053 0.00036 0.00219 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000087 0.000300 YES Maximum Displacement 0.019912 0.001800 NO RMS Displacement 0.007013 0.001200 NO Predicted change in Energy=-4.370782D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.468114 0.299626 0.056729 2 1 0 -2.646602 -0.165492 -0.482082 3 1 0 -4.110001 -0.495467 0.421226 4 6 0 -2.882798 1.085996 1.258265 5 1 0 -2.271062 0.407528 1.847328 6 1 0 -2.234443 1.875929 0.893995 7 6 0 -3.963721 1.669719 2.133472 8 1 0 -4.675861 0.960714 2.520391 9 6 0 -4.238361 1.192949 -0.883383 10 1 0 -3.688456 2.031403 -1.275987 11 6 0 -4.080537 2.944119 2.438946 12 1 0 -3.392382 3.681609 2.068437 13 6 0 -5.492771 1.012648 -1.236936 14 1 0 -6.075026 0.190658 -0.862722 15 1 0 -5.991933 1.680067 -1.913203 16 1 0 -4.870131 3.304994 3.070024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086984 0.000000 3 H 1.084919 1.751110 0.000000 4 C 1.550697 2.156576 2.169720 0.000000 5 H 2.156576 2.428072 2.496169 1.086984 0.000000 6 H 2.169720 2.496169 3.060187 1.084919 1.751110 7 C 2.536857 3.455999 2.764275 1.508348 2.130751 8 H 2.822290 3.794875 2.616707 2.196300 2.557750 9 C 1.508348 2.130751 2.137575 2.536857 3.455999 10 H 2.196300 2.557751 3.072996 2.822289 3.794875 11 C 3.611560 4.500917 3.987834 2.506234 3.171515 12 H 3.935798 4.675630 4.547114 2.766453 3.467831 13 C 2.506234 3.171513 2.633622 3.611561 4.500918 14 H 2.766452 3.467827 2.445530 3.935802 4.675633 15 H 3.486533 4.079882 3.704616 4.480831 5.441123 16 H 4.480829 5.441122 4.694405 3.486533 4.079884 6 7 8 9 10 6 H 0.000000 7 C 2.137575 0.000000 8 H 3.072996 1.076819 0.000000 9 C 2.764275 3.066619 3.439625 0.000000 10 H 2.616706 3.439622 4.066181 1.076819 0.000000 11 C 2.633623 1.315696 2.072424 3.758906 3.845453 12 H 2.445530 2.092452 3.042178 3.952512 3.741124 13 C 3.987834 3.758908 3.845458 1.315696 2.072423 14 H 4.547116 3.952519 3.741136 2.092452 3.042178 15 H 4.694406 4.526514 4.680413 2.091131 2.415675 16 H 3.704616 2.091131 2.415675 4.526510 4.680406 11 12 13 14 15 11 C 0.000000 12 H 1.074581 0.000000 13 C 4.386012 4.739249 0.000000 14 H 4.739256 5.289140 1.074581 0.000000 15 H 4.918583 5.159194 1.073288 1.824488 0.000000 16 H 1.073288 1.824488 4.918581 5.159200 5.360166 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760649 1.075102 0.150259 2 1 0 1.188842 1.992232 -0.246046 3 1 0 0.918691 1.079242 1.223597 4 6 0 -0.760650 1.075103 -0.150260 5 1 0 -1.188842 1.992234 0.246044 6 1 0 -0.918692 1.079241 -1.223599 7 6 0 -1.459978 -0.109454 0.468513 8 1 0 -1.335376 -0.213267 1.533048 9 6 0 1.459977 -0.109456 -0.468512 10 1 0 1.335372 -0.213272 -1.533047 11 6 0 -2.184598 -0.986899 -0.191845 12 1 0 -2.327997 -0.919137 -1.254657 13 6 0 2.184599 -0.986898 0.191846 14 1 0 2.328005 -0.919128 1.254657 15 1 0 2.663131 -1.811567 -0.300978 16 1 0 -2.663127 -1.811569 0.300980 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7384444 2.1890011 1.7850215 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.7520443476 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691666868 A.U. after 14 cycles Convg = 0.1888D-08 -V/T = 2.0018 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 -0.000096510 -0.000050837 -0.000056915 2 1 -0.000006582 0.000020507 0.000026124 3 1 0.000016277 -0.000035900 0.000026667 4 6 0.000025604 0.000107439 0.000054253 5 1 -0.000020327 0.000000977 -0.000026985 6 1 0.000039766 -0.000008790 -0.000024713 7 6 -0.000004275 0.000010926 -0.000000855 8 1 -0.000009937 0.000004504 0.000010363 9 6 -0.000011646 0.000001983 0.000000711 10 1 -0.000006121 0.000008317 -0.000010911 11 6 0.000010256 -0.000069610 0.000006819 12 1 0.000003962 0.000004586 0.000003210 13 6 0.000070502 0.000004734 -0.000004823 14 1 -0.000003600 -0.000004756 -0.000002915 15 1 -0.000003687 0.000003601 0.000011576 16 1 -0.000003682 0.000002318 -0.000011608 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107439 RMS 0.000031706 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000062040 RMS 0.000019011 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -4.28D-06 DEPred=-4.37D-06 R= 9.80D-01 SS= 1.41D+00 RLast= 3.19D-02 DXNew= 2.4000D+00 9.5832D-02 Trust test= 9.80D-01 RLast= 3.19D-02 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00172 0.00237 0.00278 0.01262 0.01671 Eigenvalues --- 0.02682 0.02682 0.02724 0.03954 0.04005 Eigenvalues --- 0.04657 0.05226 0.05339 0.09094 0.09654 Eigenvalues --- 0.12705 0.12842 0.15135 0.16000 0.16000 Eigenvalues --- 0.16000 0.16025 0.16175 0.20996 0.21961 Eigenvalues --- 0.22000 0.22676 0.27178 0.27795 0.28520 Eigenvalues --- 0.36843 0.37218 0.37225 0.37227 0.37228 Eigenvalues --- 0.37229 0.37229 0.37236 0.37247 0.37576 Eigenvalues --- 0.53936 0.617511000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-7.05205542D-08. DIIS coeffs: 0.83161 0.11497 0.04780 -0.00336 0.00898 Iteration 1 RMS(Cart)= 0.00191480 RMS(Int)= 0.00000114 Iteration 2 RMS(Cart)= 0.00000156 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R2 2.05020 0.00003 0.00003 0.00003 0.00007 2.05027 R3 2.93039 0.00005 -0.00031 0.00043 0.00012 2.93051 R4 2.85037 -0.00001 0.00018 -0.00021 -0.00004 2.85033 R5 2.05410 -0.00003 0.00002 -0.00008 -0.00006 2.05405 R6 2.05020 0.00003 0.00003 0.00003 0.00007 2.05027 R7 2.85037 -0.00001 0.00018 -0.00021 -0.00004 2.85033 R8 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R9 2.48630 -0.00006 -0.00004 -0.00005 -0.00010 2.48621 R10 2.03489 0.00001 0.00000 0.00001 0.00002 2.03491 R11 2.48630 -0.00006 -0.00004 -0.00005 -0.00010 2.48621 R12 2.03066 0.00000 0.00002 0.00000 0.00001 2.03068 R13 2.02822 0.00000 0.00000 -0.00001 -0.00001 2.02822 R14 2.03066 0.00000 0.00002 0.00000 0.00001 2.03068 R15 2.02822 0.00000 0.00001 -0.00001 -0.00001 2.02822 A1 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A2 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A3 1.90753 0.00000 -0.00012 -0.00001 -0.00013 1.90741 A4 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A5 1.91911 0.00004 0.00010 0.00033 0.00043 1.91953 A6 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A7 1.89210 -0.00002 -0.00006 -0.00023 -0.00029 1.89181 A8 1.91202 0.00000 0.00006 0.00003 0.00009 1.91211 A9 1.95557 -0.00001 0.00007 -0.00011 -0.00004 1.95553 A10 1.87559 0.00000 -0.00007 -0.00001 -0.00008 1.87551 A11 1.90754 0.00000 -0.00012 -0.00001 -0.00013 1.90741 A12 1.91911 0.00004 0.00010 0.00033 0.00043 1.91953 A13 2.01265 0.00001 0.00006 -0.00002 0.00004 2.01269 A14 2.18119 0.00000 -0.00003 0.00004 0.00001 2.18120 A15 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A16 2.01265 0.00001 0.00006 -0.00002 0.00004 2.01269 A17 2.18119 0.00000 -0.00003 0.00004 0.00001 2.18120 A18 2.08934 -0.00001 -0.00004 -0.00001 -0.00005 2.08929 A19 2.12687 0.00000 0.00003 0.00000 0.00004 2.12690 A20 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A21 2.02985 0.00000 -0.00004 -0.00001 -0.00005 2.02980 A22 2.12686 0.00000 0.00003 0.00000 0.00004 2.12690 A23 2.12647 0.00000 0.00000 0.00001 0.00001 2.12648 A24 2.02985 0.00000 -0.00004 -0.00001 -0.00005 2.02980 D1 -0.95020 0.00000 0.00050 -0.00059 -0.00009 -0.95029 D2 1.09165 -0.00002 0.00042 -0.00071 -0.00029 1.09135 D3 -3.05675 0.00002 0.00064 -0.00035 0.00029 -3.05646 D4 1.09165 -0.00002 0.00042 -0.00071 -0.00029 1.09135 D5 3.13350 -0.00003 0.00034 -0.00084 -0.00050 3.13299 D6 -1.01490 0.00000 0.00056 -0.00048 0.00008 -1.01482 D7 -3.05675 0.00002 0.00064 -0.00035 0.00029 -3.05646 D8 -1.01490 0.00000 0.00056 -0.00048 0.00008 -1.01482 D9 1.11989 0.00004 0.00078 -0.00011 0.00067 1.12056 D10 -1.11600 0.00001 -0.00184 0.00000 -0.00185 -1.11784 D11 2.02502 0.00001 -0.00202 -0.00006 -0.00208 2.02293 D12 3.11233 -0.00001 -0.00175 -0.00018 -0.00192 3.11040 D13 -0.02985 -0.00001 -0.00192 -0.00023 -0.00216 -0.03200 D14 0.98158 -0.00002 -0.00195 -0.00037 -0.00232 0.97926 D15 -2.16059 -0.00002 -0.00212 -0.00043 -0.00255 -2.16315 D16 0.98158 -0.00002 -0.00195 -0.00037 -0.00232 0.97926 D17 -2.16059 -0.00002 -0.00212 -0.00043 -0.00256 -2.16315 D18 -1.11599 0.00001 -0.00184 -0.00001 -0.00185 -1.11784 D19 2.02502 0.00001 -0.00202 -0.00007 -0.00208 2.02293 D20 3.11233 -0.00001 -0.00175 -0.00018 -0.00193 3.11040 D21 -0.02984 -0.00001 -0.00192 -0.00024 -0.00216 -0.03200 D22 0.00566 0.00000 0.00016 -0.00011 0.00004 0.00570 D23 -3.13880 -0.00001 0.00014 -0.00024 -0.00010 -3.13890 D24 -3.13654 0.00000 -0.00003 -0.00018 -0.00020 -3.13674 D25 0.00219 -0.00001 -0.00004 -0.00030 -0.00034 0.00185 D26 0.00565 0.00000 0.00016 -0.00011 0.00005 0.00570 D27 -3.13879 -0.00001 0.00014 -0.00025 -0.00011 -3.13890 D28 -3.13654 0.00000 -0.00002 -0.00017 -0.00019 -3.13674 D29 0.00219 -0.00001 -0.00004 -0.00031 -0.00035 0.00185 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.006117 0.001800 NO RMS Displacement 0.001915 0.001200 NO Predicted change in Energy=-1.751877D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.468928 0.299766 0.056993 2 1 0 -2.647451 -0.165460 -0.481718 3 1 0 -4.110524 -0.495350 0.422056 4 6 0 -2.883104 1.086750 1.257961 5 1 0 -2.271266 0.408339 1.846927 6 1 0 -2.234639 1.876386 0.893138 7 6 0 -3.963703 1.670502 2.133513 8 1 0 -4.676783 0.961797 2.519274 9 6 0 -4.239116 1.192753 -0.883452 10 1 0 -3.689762 2.032094 -1.274954 11 6 0 -4.079112 2.944542 2.440795 12 1 0 -3.389929 3.681778 2.071674 13 6 0 -5.492788 1.011100 -1.238737 14 1 0 -6.074513 0.188124 -0.865846 15 1 0 -5.991977 1.678409 -1.915088 16 1 0 -4.868605 3.305469 3.071964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086954 0.000000 3 H 1.084954 1.751061 0.000000 4 C 1.550760 2.156396 2.169870 0.000000 5 H 2.156396 2.427622 2.495952 1.086954 0.000000 6 H 2.169870 2.495952 3.060391 1.084954 1.751062 7 C 2.536859 3.455822 2.764336 1.508328 2.130617 8 H 2.821352 3.794055 2.615770 2.196317 2.558296 9 C 1.508328 2.130617 2.137891 2.536859 3.455822 10 H 2.196317 2.558296 3.073248 2.821352 3.794055 11 C 3.612433 4.501427 3.988627 2.506177 3.170696 12 H 3.937409 4.676786 4.548505 2.766437 3.466601 13 C 2.506177 3.170696 2.634061 3.612433 4.501427 14 H 2.766436 3.466602 2.446034 3.937408 4.676785 15 H 3.486479 4.079247 3.705042 4.481449 5.441463 16 H 4.481450 5.441464 4.694989 3.486479 4.079246 6 7 8 9 10 6 H 0.000000 7 C 2.137891 0.000000 8 H 3.073248 1.076827 0.000000 9 C 2.764336 3.066948 3.438523 0.000000 10 H 2.615770 3.438522 4.063977 1.076827 0.000000 11 C 2.634061 1.315644 2.072352 3.760982 3.845899 12 H 2.446034 2.092432 3.042143 3.955899 3.743164 13 C 3.988627 3.760981 3.845900 1.315644 2.072352 14 H 4.548504 3.955897 3.743162 2.092432 3.042143 15 H 4.694988 4.528258 4.680474 2.091089 2.415586 16 H 3.705042 2.091089 2.415586 4.528260 4.680475 11 12 13 14 15 11 C 0.000000 12 H 1.074589 0.000000 13 C 4.390403 4.744825 0.000000 14 H 4.744823 5.295436 1.074589 0.000000 15 H 4.922993 5.165115 1.073285 1.824465 0.000000 16 H 1.073285 1.824465 4.922995 5.165114 5.364697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760637 1.074448 0.150487 2 1 0 1.188658 1.991621 -0.245822 3 1 0 0.918473 1.078843 1.223890 4 6 0 -0.760637 1.074448 -0.150486 5 1 0 -1.188658 1.991621 0.245823 6 1 0 -0.918473 1.078844 -1.223890 7 6 0 -1.460159 -0.109864 0.468484 8 1 0 -1.334031 -0.214632 1.532755 9 6 0 1.460160 -0.109864 -0.468484 10 1 0 1.334031 -0.214632 -1.532755 11 6 0 -2.186848 -0.985934 -0.191322 12 1 0 -2.332018 -0.917172 -1.253837 13 6 0 2.186848 -0.985934 0.191321 14 1 0 2.332016 -0.917173 1.253837 15 1 0 2.665336 -1.810558 -0.301615 16 1 0 -2.665338 -1.810556 0.301615 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453098 2.1862258 1.7837388 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 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 218.7349762758 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 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=4687201. SCF Done: E(RHF) = -231.691667013 A.U. after 8 cycles Convg = 0.8311D-08 -V/T = 2.0018 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 -0.000008109 -0.000005087 -0.000041274 2 1 0.000009273 -0.000001868 0.000003427 3 1 0.000005570 0.000009306 0.000006366 4 6 0.000001358 0.000010461 0.000040986 5 1 0.000004027 -0.000008745 -0.000002952 6 1 -0.000007566 -0.000007721 -0.000006442 7 6 0.000010966 -0.000010731 -0.000013152 8 1 -0.000001521 0.000000856 -0.000005018 9 6 0.000012345 -0.000007865 0.000013977 10 1 -0.000001362 0.000001429 0.000004864 11 6 -0.000007181 0.000016280 0.000005845 12 1 -0.000001890 0.000000770 -0.000003254 13 6 -0.000017348 0.000003451 -0.000006312 14 1 -0.000001250 0.000001666 0.000002980 15 1 0.000000580 -0.000002273 -0.000003103 16 1 0.000002109 0.000000070 0.000003061 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041274 RMS 0.000010935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000018516 RMS 0.000005661 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -1.45D-07 DEPred=-1.75D-07 R= 8.27D-01 Trust test= 8.27D-01 RLast= 7.63D-03 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00168 0.00237 0.00299 0.01262 0.01708 Eigenvalues --- 0.02682 0.02682 0.02782 0.04005 0.04294 Eigenvalues --- 0.04969 0.05188 0.05340 0.08877 0.09093 Eigenvalues --- 0.12705 0.12822 0.14988 0.16000 0.16000 Eigenvalues --- 0.16000 0.16027 0.16210 0.21028 0.21961 Eigenvalues --- 0.22000 0.22667 0.26412 0.27633 0.28520 Eigenvalues --- 0.36821 0.37217 0.37225 0.37227 0.37229 Eigenvalues --- 0.37229 0.37229 0.37236 0.37359 0.38084 Eigenvalues --- 0.53936 0.633271000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda= 0.00000000D+00. DIIS coeffs: 0.96811 0.08262 -0.03607 -0.01600 0.00134 Iteration 1 RMS(Cart)= 0.00033492 RMS(Int)= 0.00000016 Iteration 2 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R2 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R3 2.93051 0.00002 0.00006 0.00003 0.00008 2.93060 R4 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R5 2.05405 0.00001 0.00000 0.00001 0.00001 2.05405 R6 2.05027 -0.00001 -0.00001 -0.00001 -0.00002 2.05025 R7 2.85033 -0.00001 -0.00002 0.00000 -0.00002 2.85030 R8 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R9 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R10 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R11 2.48621 0.00002 0.00001 0.00000 0.00002 2.48622 R12 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R13 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.02822 0.00000 0.00000 0.00000 0.00000 2.02821 A1 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A2 1.89181 0.00000 0.00005 -0.00009 -0.00005 1.89176 A3 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A4 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A5 1.91953 0.00000 -0.00006 0.00009 0.00003 1.91956 A6 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A7 1.89181 0.00000 0.00005 -0.00009 -0.00005 1.89176 A8 1.91211 -0.00001 -0.00003 -0.00007 -0.00010 1.91201 A9 1.95553 0.00000 -0.00002 0.00000 -0.00002 1.95551 A10 1.87551 0.00000 0.00002 0.00002 0.00004 1.87555 A11 1.90741 0.00001 0.00004 0.00006 0.00010 1.90751 A12 1.91953 0.00000 -0.00006 0.00009 0.00003 1.91956 A13 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A14 2.18120 0.00001 0.00000 0.00003 0.00003 2.18124 A15 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A16 2.01269 -0.00001 -0.00002 0.00001 -0.00001 2.01268 A17 2.18120 0.00001 0.00000 0.00003 0.00003 2.18124 A18 2.08929 0.00000 0.00002 -0.00004 -0.00002 2.08927 A19 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A20 2.12648 0.00000 0.00000 0.00000 0.00000 2.12648 A21 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 A22 2.12690 0.00000 -0.00001 0.00000 -0.00001 2.12689 A23 2.12648 0.00000 0.00000 0.00001 0.00000 2.12648 A24 2.02980 0.00000 0.00001 0.00000 0.00001 2.02981 D1 -0.95029 0.00000 -0.00030 -0.00013 -0.00043 -0.95072 D2 1.09135 0.00000 -0.00026 -0.00020 -0.00046 1.09089 D3 -3.05646 0.00000 -0.00037 -0.00014 -0.00051 -3.05697 D4 1.09135 0.00000 -0.00026 -0.00020 -0.00046 1.09089 D5 3.13299 0.00000 -0.00022 -0.00027 -0.00050 3.13250 D6 -1.01482 0.00000 -0.00033 -0.00021 -0.00055 -1.01536 D7 -3.05646 0.00000 -0.00037 -0.00014 -0.00051 -3.05697 D8 -1.01482 0.00000 -0.00033 -0.00021 -0.00055 -1.01536 D9 1.12056 -0.00001 -0.00044 -0.00015 -0.00059 1.11996 D10 -1.11784 0.00000 -0.00018 0.00015 -0.00004 -1.11788 D11 2.02293 0.00000 -0.00015 0.00018 0.00003 2.02296 D12 3.11040 -0.00001 -0.00020 0.00004 -0.00016 3.11024 D13 -0.03200 -0.00001 -0.00017 0.00007 -0.00010 -0.03210 D14 0.97926 0.00000 -0.00011 0.00007 -0.00004 0.97922 D15 -2.16315 0.00000 -0.00008 0.00010 0.00002 -2.16312 D16 0.97926 0.00000 -0.00011 0.00007 -0.00004 0.97922 D17 -2.16315 0.00000 -0.00008 0.00010 0.00002 -2.16312 D18 -1.11784 0.00000 -0.00018 0.00014 -0.00004 -1.11788 D19 2.02293 0.00000 -0.00015 0.00018 0.00003 2.02296 D20 3.11040 -0.00001 -0.00020 0.00004 -0.00017 3.11024 D21 -0.03200 -0.00001 -0.00017 0.00007 -0.00010 -0.03210 D22 0.00570 0.00000 0.00002 0.00003 0.00005 0.00575 D23 -3.13890 0.00000 0.00002 0.00003 0.00005 -3.13885 D24 -3.13674 0.00000 0.00005 0.00007 0.00012 -3.13662 D25 0.00185 0.00000 0.00005 0.00007 0.00012 0.00197 D26 0.00570 0.00000 0.00002 0.00003 0.00005 0.00575 D27 -3.13890 0.00000 0.00002 0.00004 0.00006 -3.13884 D28 -3.13674 0.00000 0.00005 0.00007 0.00011 -3.13662 D29 0.00185 0.00000 0.00006 0.00007 0.00012 0.00197 Item Value Threshold Converged? Maximum Force 0.000019 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.000833 0.001800 YES RMS Displacement 0.000335 0.001200 YES Predicted change in Energy=-1.027616D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.085 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5508 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,5) 1.087 -DE/DX = 0.0 ! ! R6 R(4,6) 1.085 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3156 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,13) 1.3156 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,16) 1.0733 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0746 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0733 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4587 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3928 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.2864 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.5559 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.9812 -DE/DX = 0.0 ! ! A6 A(4,1,9) 112.0435 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.3928 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.5559 -DE/DX = 0.0 ! ! A9 A(1,4,7) 112.0435 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.4587 -DE/DX = 0.0 ! ! A11 A(5,4,7) 109.2864 -DE/DX = 0.0 ! ! A12 A(6,4,7) 109.9812 -DE/DX = 0.0 ! ! A13 A(4,7,8) 115.3188 -DE/DX = 0.0 ! ! A14 A(4,7,11) 124.9738 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.7073 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.3188 -DE/DX = 0.0 ! ! A17 A(1,9,13) 124.9738 -DE/DX = 0.0 ! ! A18 A(10,9,13) 119.7073 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.8624 -DE/DX = 0.0 ! ! A20 A(7,11,16) 121.8384 -DE/DX = 0.0 ! ! A21 A(12,11,16) 116.299 -DE/DX = 0.0 ! ! A22 A(9,13,14) 121.8624 -DE/DX = 0.0 ! ! A23 A(9,13,15) 121.8384 -DE/DX = 0.0 ! ! A24 A(14,13,15) 116.299 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -54.4476 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 62.5299 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -175.1221 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 62.5299 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) 179.5073 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) -58.1447 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) -175.1221 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -58.1447 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 64.2033 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) -64.0477 -DE/DX = 0.0 ! ! D11 D(2,1,9,13) 115.9056 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 178.2129 -DE/DX = 0.0 ! ! D13 D(3,1,9,13) -1.8337 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) 56.1075 -DE/DX = 0.0 ! ! D15 D(4,1,9,13) -123.9392 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 56.1075 -DE/DX = 0.0 ! ! D17 D(1,4,7,11) -123.9392 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -64.0477 -DE/DX = 0.0 ! ! D19 D(5,4,7,11) 115.9056 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 178.213 -DE/DX = 0.0 ! ! D21 D(6,4,7,11) -1.8337 -DE/DX = 0.0 ! ! D22 D(4,7,11,12) 0.3267 -DE/DX = 0.0 ! ! D23 D(4,7,11,16) -179.8456 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) -179.7219 -DE/DX = 0.0 ! ! D25 D(8,7,11,16) 0.1059 -DE/DX = 0.0 ! ! D26 D(1,9,13,14) 0.3269 -DE/DX = 0.0 ! ! D27 D(1,9,13,15) -179.8457 -DE/DX = 0.0 ! ! D28 D(10,9,13,14) -179.7217 -DE/DX = 0.0 ! ! D29 D(10,9,13,15) 0.1057 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.468928 0.299766 0.056993 2 1 0 -2.647451 -0.165460 -0.481718 3 1 0 -4.110524 -0.495350 0.422056 4 6 0 -2.883104 1.086750 1.257961 5 1 0 -2.271266 0.408339 1.846927 6 1 0 -2.234639 1.876386 0.893138 7 6 0 -3.963703 1.670502 2.133513 8 1 0 -4.676783 0.961797 2.519274 9 6 0 -4.239116 1.192753 -0.883452 10 1 0 -3.689762 2.032094 -1.274954 11 6 0 -4.079112 2.944542 2.440795 12 1 0 -3.389929 3.681778 2.071674 13 6 0 -5.492788 1.011100 -1.238737 14 1 0 -6.074513 0.188124 -0.865846 15 1 0 -5.991977 1.678409 -1.915088 16 1 0 -4.868605 3.305469 3.071964 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086954 0.000000 3 H 1.084954 1.751061 0.000000 4 C 1.550760 2.156396 2.169870 0.000000 5 H 2.156396 2.427622 2.495952 1.086954 0.000000 6 H 2.169870 2.495952 3.060391 1.084954 1.751062 7 C 2.536859 3.455822 2.764336 1.508328 2.130617 8 H 2.821352 3.794055 2.615770 2.196317 2.558296 9 C 1.508328 2.130617 2.137891 2.536859 3.455822 10 H 2.196317 2.558296 3.073248 2.821352 3.794055 11 C 3.612433 4.501427 3.988627 2.506177 3.170696 12 H 3.937409 4.676786 4.548505 2.766437 3.466601 13 C 2.506177 3.170696 2.634061 3.612433 4.501427 14 H 2.766436 3.466602 2.446034 3.937408 4.676785 15 H 3.486479 4.079247 3.705042 4.481449 5.441463 16 H 4.481450 5.441464 4.694989 3.486479 4.079246 6 7 8 9 10 6 H 0.000000 7 C 2.137891 0.000000 8 H 3.073248 1.076827 0.000000 9 C 2.764336 3.066948 3.438523 0.000000 10 H 2.615770 3.438522 4.063977 1.076827 0.000000 11 C 2.634061 1.315644 2.072352 3.760982 3.845899 12 H 2.446034 2.092432 3.042143 3.955899 3.743164 13 C 3.988627 3.760981 3.845900 1.315644 2.072352 14 H 4.548504 3.955897 3.743162 2.092432 3.042143 15 H 4.694988 4.528258 4.680474 2.091089 2.415586 16 H 3.705042 2.091089 2.415586 4.528260 4.680475 11 12 13 14 15 11 C 0.000000 12 H 1.074589 0.000000 13 C 4.390403 4.744825 0.000000 14 H 4.744823 5.295436 1.074589 0.000000 15 H 4.922993 5.165115 1.073285 1.824465 0.000000 16 H 1.073285 1.824465 4.922995 5.165114 5.364697 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.760637 1.074448 0.150487 2 1 0 1.188658 1.991621 -0.245822 3 1 0 0.918473 1.078843 1.223890 4 6 0 -0.760637 1.074448 -0.150486 5 1 0 -1.188658 1.991621 0.245823 6 1 0 -0.918473 1.078844 -1.223890 7 6 0 -1.460159 -0.109864 0.468484 8 1 0 -1.334031 -0.214632 1.532755 9 6 0 1.460160 -0.109864 -0.468484 10 1 0 1.334031 -0.214632 -1.532755 11 6 0 -2.186848 -0.985934 -0.191322 12 1 0 -2.332018 -0.917172 -1.253837 13 6 0 2.186848 -0.985934 0.191321 14 1 0 2.332016 -0.917173 1.253837 15 1 0 2.665336 -1.810558 -0.301615 16 1 0 -2.665338 -1.810556 0.301615 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453098 2.1862258 1.7837388 ********************************************************************** 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 -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59898 -0.55354 -0.52381 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46621 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19675 0.28443 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33117 0.35712 0.36479 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38902 0.44020 0.50066 0.52802 Alpha virt. eigenvalues -- 0.59281 0.61878 0.84681 0.90491 0.93239 Alpha virt. eigenvalues -- 0.94762 0.94782 1.01703 1.02382 1.05187 Alpha virt. eigenvalues -- 1.08796 1.09196 1.12181 1.12278 1.14995 Alpha virt. eigenvalues -- 1.19763 1.23012 1.27926 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37255 1.40326 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46237 1.48697 1.62140 1.62822 1.65849 Alpha virt. eigenvalues -- 1.72963 1.76962 1.97848 2.18674 2.25570 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458647 0.387698 0.391224 0.248406 -0.045025 -0.041192 2 H 0.387698 0.503828 -0.023227 -0.045025 -0.001411 -0.001292 3 H 0.391224 -0.023227 0.500997 -0.041192 -0.001292 0.002907 4 C 0.248406 -0.045025 -0.041192 5.458647 0.387698 0.391224 5 H -0.045025 -0.001411 -0.001292 0.387698 0.503828 -0.023227 6 H -0.041192 -0.001292 0.002907 0.391224 -0.023227 0.500997 7 C -0.090300 0.003923 -0.001260 0.267084 -0.048825 -0.050525 8 H -0.000404 -0.000024 0.001946 -0.041260 -0.000154 0.002267 9 C 0.267084 -0.048825 -0.050525 -0.090300 0.003923 -0.001260 10 H -0.041260 -0.000154 0.002267 -0.000404 -0.000024 0.001946 11 C 0.000849 -0.000049 0.000081 -0.078352 0.000533 0.001955 12 H 0.000001 0.000000 0.000004 -0.001965 0.000080 0.002358 13 C -0.078352 0.000533 0.001955 0.000849 -0.000049 0.000081 14 H -0.001965 0.000080 0.002358 0.000001 0.000000 0.000004 15 H 0.002631 -0.000064 0.000056 -0.000071 0.000001 0.000001 16 H -0.000071 0.000001 0.000001 0.002631 -0.000064 0.000056 7 8 9 10 11 12 1 C -0.090300 -0.000404 0.267084 -0.041260 0.000849 0.000001 2 H 0.003923 -0.000024 -0.048825 -0.000154 -0.000049 0.000000 3 H -0.001260 0.001946 -0.050525 0.002267 0.000081 0.000004 4 C 0.267084 -0.041260 -0.090300 -0.000404 -0.078352 -0.001965 5 H -0.048825 -0.000154 0.003923 -0.000024 0.000533 0.000080 6 H -0.050525 0.002267 -0.001260 0.001946 0.001955 0.002358 7 C 5.266743 0.398151 0.001770 0.000186 0.549007 -0.055068 8 H 0.398151 0.461019 0.000186 0.000019 -0.040203 0.002328 9 C 0.001770 0.000186 5.266743 0.398151 0.000695 0.000027 10 H 0.000186 0.000019 0.398151 0.461019 0.000059 0.000028 11 C 0.549007 -0.040203 0.000695 0.000059 5.187656 0.399980 12 H -0.055068 0.002328 0.000027 0.000028 0.399980 0.471999 13 C 0.000695 0.000059 0.549007 -0.040203 -0.000064 0.000000 14 H 0.000027 0.000028 -0.055068 0.002328 0.000000 0.000000 15 H 0.000006 0.000001 -0.051147 -0.002165 0.000004 0.000000 16 H -0.051147 -0.002165 0.000006 0.000001 0.396373 -0.021818 13 14 15 16 1 C -0.078352 -0.001965 0.002631 -0.000071 2 H 0.000533 0.000080 -0.000064 0.000001 3 H 0.001955 0.002358 0.000056 0.000001 4 C 0.000849 0.000001 -0.000071 0.002631 5 H -0.000049 0.000000 0.000001 -0.000064 6 H 0.000081 0.000004 0.000001 0.000056 7 C 0.000695 0.000027 0.000006 -0.051147 8 H 0.000059 0.000028 0.000001 -0.002165 9 C 0.549007 -0.055068 -0.051147 0.000006 10 H -0.040203 0.002328 -0.002165 0.000001 11 C -0.000064 0.000000 0.000004 0.396373 12 H 0.000000 0.000000 0.000000 -0.021818 13 C 5.187656 0.399980 0.396373 0.000004 14 H 0.399980 0.471999 -0.021818 0.000000 15 H 0.396373 -0.021818 0.467190 0.000000 16 H 0.000004 0.000000 0.000000 0.467190 Mulliken atomic charges: 1 1 C -0.457970 2 H 0.224010 3 H 0.213699 4 C -0.457970 5 H 0.224010 6 H 0.213699 7 C -0.190467 8 H 0.218206 9 C -0.190467 10 H 0.218206 11 C -0.418525 12 H 0.202046 13 C -0.418525 14 H 0.202046 15 H 0.209002 16 H 0.209002 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020262 4 C -0.020262 7 C 0.027739 9 C 0.027739 11 C -0.007477 13 C -0.007477 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8756 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3805 Z= 0.0000 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7337 YY= -38.3918 ZZ= -36.3672 XY= 0.0000 XZ= 0.6179 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9028 YY= 0.4391 ZZ= 2.4637 XY= 0.0000 XZ= 0.6179 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= 1.2401 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2196 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8679 YYZ= 0.0000 XYZ= 0.3092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2759 YYYY= -250.2675 ZZZZ= -92.9494 XXXY= 0.0001 XXXZ= 8.4340 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2451 ZZZY= 0.0000 XXYY= -136.6758 XXZZ= -121.0390 YYZZ= -59.6672 XXYZ= 0.0000 YYXZ= -3.8692 ZZXY= 0.0000 N-N= 2.187349762758D+02 E-N=-9.757210494188D+02 KE= 2.312793721833D+02 1|1|UNPC-XINLONG|FOpt|RHF|3-21G|C6H10|ZHOU|13-Feb-2014|0||# opt hf/3-2 1g geom=connectivity||Title Card Required||0,1|C,-3.4689279458,0.29976 61587,0.0569930789|H,-2.6474513452,-0.1654600207,-0.4817180209|H,-4.11 05238579,-0.4953497769,0.4220562314|C,-2.8831037705,1.0867504519,1.257 9606453|H,-2.2712664562,0.4083387586,1.8469270891|H,-2.2346389683,1.87 63857742,0.8931384505|C,-3.9637033011,1.670501982,2.1335127482|H,-4.67 67827924,0.9617974188,2.5192741918|C,-4.2391159846,1.1927533856,-0.883 4520327|H,-3.689761787,2.0320941094,-1.2749536413|C,-4.0791123081,2.94 45417774,2.4407949972|H,-3.3899288828,3.6817782865,2.0716743206|C,-5.4 927879497,1.0110998903,-1.2387372988|H,-6.0745131026,0.1881237029,-0.8 658464679|H,-5.9919765341,1.6784091128,-1.9150881486|H,-4.8686050137,3 .3054689885,3.0719638571||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6 91667|RMSD=8.311e-009|RMSF=1.094e-005|Dipole=0.1169754,-0.0933337,0.00 41031|Quadrupole=0.7539507,0.902758,-1.6567087,0.4993464,-0.8294043,-1 .1266343|PG=C01 [X(C6H10)]||@ IT MATTERS NOT HOW DEEP YOU PLOW, BUT HOW LONG YOU STAY IN THE FURROW. Job cpu time: 0 days 0 hours 1 minutes 15.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 13 12:00:06 2014.