Entering Link 1 = C:\G09W\l1.exe PID= 296. 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 12-Feb-2010 ****************************************** %mem=500MB %chk=C:\Documents and Settings\csy07\Desktop\mod 3\cope\1_input.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; ------- 1st opt ------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.27493 -2.59749 0.41887 H -0.47295 -2.59024 1.18407 C 3.52744 -4.53122 -0.41898 H 4.27531 -4.53847 -1.18418 C 1.22527 -3.80158 0.28239 H 1.37687 -4.24702 1.24338 H 0.79474 -4.52237 -0.38093 C 0.38583 -1.54709 -0.4302 H -0.27448 -0.71048 -0.33537 H 1.1337 -1.55434 -1.1954 C 3.41654 -5.58163 0.43009 H 2.66866 -5.57438 1.19529 H 4.07684 -6.41823 0.33526 C 2.57709 -3.32714 -0.2825 H 2.42549 -2.8817 -1.24349 H 3.00762 -2.60634 0.38081 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(1,5) 1.54 estimate D2E/DX2 ! ! R3 R(1,8) 1.3552 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,11) 1.3552 estimate D2E/DX2 ! ! R6 R(3,14) 1.54 estimate D2E/DX2 ! ! R7 R(5,6) 1.07 estimate D2E/DX2 ! ! R8 R(5,7) 1.07 estimate D2E/DX2 ! ! R9 R(5,14) 1.54 estimate D2E/DX2 ! ! R10 R(8,9) 1.07 estimate D2E/DX2 ! ! R11 R(8,10) 1.07 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,5) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,8) 120.0 estimate D2E/DX2 ! ! A3 A(5,1,8) 120.0 estimate D2E/DX2 ! ! A4 A(4,3,11) 120.0 estimate D2E/DX2 ! ! A5 A(4,3,14) 120.0 estimate D2E/DX2 ! ! A6 A(11,3,14) 120.0 estimate D2E/DX2 ! ! A7 A(1,5,6) 109.4712 estimate D2E/DX2 ! ! A8 A(1,5,7) 109.4712 estimate D2E/DX2 ! ! A9 A(1,5,14) 109.4712 estimate D2E/DX2 ! ! A10 A(6,5,7) 109.4712 estimate D2E/DX2 ! ! A11 A(6,5,14) 109.4712 estimate D2E/DX2 ! ! A12 A(7,5,14) 109.4712 estimate D2E/DX2 ! ! A13 A(1,8,9) 120.0 estimate D2E/DX2 ! ! A14 A(1,8,10) 120.0 estimate D2E/DX2 ! ! A15 A(9,8,10) 120.0 estimate D2E/DX2 ! ! A16 A(3,11,12) 120.0 estimate D2E/DX2 ! ! A17 A(3,11,13) 120.0 estimate D2E/DX2 ! ! A18 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A19 A(3,14,5) 109.4712 estimate D2E/DX2 ! ! A20 A(3,14,15) 109.4712 estimate D2E/DX2 ! ! A21 A(3,14,16) 109.4712 estimate D2E/DX2 ! ! A22 A(5,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(5,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,5,6) -30.0 estimate D2E/DX2 ! ! D2 D(2,1,5,7) 90.0 estimate D2E/DX2 ! ! D3 D(2,1,5,14) -150.0 estimate D2E/DX2 ! ! D4 D(8,1,5,6) 150.0 estimate D2E/DX2 ! ! D5 D(8,1,5,7) -90.0 estimate D2E/DX2 ! ! D6 D(8,1,5,14) 30.0 estimate D2E/DX2 ! ! D7 D(2,1,8,9) 0.0001 estimate D2E/DX2 ! ! D8 D(2,1,8,10) -179.9999 estimate D2E/DX2 ! ! D9 D(5,1,8,9) -179.9999 estimate D2E/DX2 ! ! D10 D(5,1,8,10) 0.0001 estimate D2E/DX2 ! ! D11 D(4,3,11,12) -179.9999 estimate D2E/DX2 ! ! D12 D(4,3,11,13) 0.0 estimate D2E/DX2 ! ! D13 D(14,3,11,12) 0.0001 estimate D2E/DX2 ! ! D14 D(14,3,11,13) -180.0 estimate D2E/DX2 ! ! D15 D(4,3,14,5) 150.0 estimate D2E/DX2 ! ! D16 D(4,3,14,15) 30.0 estimate D2E/DX2 ! ! D17 D(4,3,14,16) -90.0 estimate D2E/DX2 ! ! D18 D(11,3,14,5) -30.0 estimate D2E/DX2 ! ! D19 D(11,3,14,15) -150.0 estimate D2E/DX2 ! ! D20 D(11,3,14,16) 90.0 estimate D2E/DX2 ! ! D21 D(1,5,14,3) 180.0 estimate D2E/DX2 ! ! D22 D(1,5,14,15) -60.0 estimate D2E/DX2 ! ! D23 D(1,5,14,16) 60.0 estimate D2E/DX2 ! ! D24 D(6,5,14,3) 60.0 estimate D2E/DX2 ! ! D25 D(6,5,14,15) -180.0 estimate D2E/DX2 ! ! D26 D(6,5,14,16) -60.0 estimate D2E/DX2 ! ! D27 D(7,5,14,3) -60.0 estimate D2E/DX2 ! ! D28 D(7,5,14,15) 60.0 estimate D2E/DX2 ! ! D29 D(7,5,14,16) 180.0 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 0.274925 -2.597495 0.418868 2 1 0 -0.472945 -2.590244 1.184072 3 6 0 3.527438 -4.531223 -0.418979 4 1 0 4.275308 -4.538474 -1.184183 5 6 0 1.225274 -3.801576 0.282393 6 1 0 1.376868 -4.247019 1.243382 7 1 0 0.794740 -4.522373 -0.380925 8 6 0 0.385827 -1.547088 -0.430198 9 1 0 -0.274479 -0.710485 -0.335373 10 1 0 1.133696 -1.554340 -1.195403 11 6 0 3.416536 -5.581630 0.430086 12 1 0 2.668664 -5.574380 1.195289 13 1 0 4.076844 -6.418232 0.335263 14 6 0 2.577089 -3.327142 -0.282505 15 1 0 2.425495 -2.881699 -1.243493 16 1 0 3.007623 -2.606345 0.380814 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 3.875582 4.726546 0.000000 4 H 4.726546 5.652446 1.070000 0.000000 5 C 1.540000 2.272510 2.514809 3.463607 0.000000 6 H 2.148263 2.483995 2.732978 3.791962 1.070000 7 H 2.148263 2.790944 2.732978 3.572092 1.070000 8 C 1.355200 2.105120 4.333003 4.964368 2.509019 9 H 2.105120 2.425200 5.390696 6.006209 3.490808 10 H 2.105120 3.052261 3.898034 4.333003 2.691159 11 C 4.333003 4.964368 1.355200 2.105120 2.827019 12 H 3.898033 4.333002 2.105120 3.052261 2.461623 13 H 5.390696 6.006209 2.105120 2.425200 3.870547 14 C 2.514809 3.463607 1.540000 2.272510 1.540000 15 H 2.732978 3.791962 2.148263 2.483995 2.148263 16 H 2.732978 3.572092 2.148263 2.790944 2.148263 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 C 3.327561 3.003658 0.000000 9 H 4.210284 3.959267 1.070000 0.000000 10 H 3.641062 3.096367 1.070000 1.853294 0.000000 11 C 2.569607 2.941697 5.118869 6.159349 4.906388 12 H 1.852819 2.665101 4.906388 5.887487 4.922628 13 H 3.581719 3.857384 6.159349 7.208477 5.887487 14 C 2.148263 2.148263 2.827019 3.870546 2.461624 15 H 3.024610 2.468846 2.569607 3.581719 1.852819 16 H 2.468846 3.024610 2.941697 3.857383 2.665104 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 2.509019 2.691159 3.490808 0.000000 15 H 3.327561 3.641061 4.210284 1.070000 0.000000 16 H 3.003658 3.096368 3.959267 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.818542 0.666381 -0.062258 2 1 0 -2.327245 1.570279 -0.325106 3 6 0 1.818542 -0.666381 0.062258 4 1 0 2.327245 -1.570279 0.325106 5 6 0 -0.299528 0.683281 0.190550 6 1 0 0.152538 1.449265 -0.404265 7 1 0 -0.112403 0.878535 1.225809 8 6 0 -2.510980 -0.493317 0.048179 9 1 0 -3.566399 -0.505061 -0.127475 10 1 0 -2.002278 -1.397216 0.311029 11 6 0 2.510980 0.493317 -0.048179 12 1 0 2.002277 1.397216 -0.311026 13 1 0 3.566399 0.505060 0.127473 14 6 0 0.299528 -0.683281 -0.190550 15 1 0 -0.152538 -1.449265 0.404265 16 1 0 0.112403 -0.878536 -1.225809 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5928240 1.7897475 1.5769385 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 218.7804058319 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) = -231.672012850 A.U. after 11 cycles Convg = 0.7467D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17742 -11.17736 -11.16547 -11.16528 -11.15860 Alpha occ. eigenvalues -- -11.15855 -1.10054 -1.03857 -0.95773 -0.88230 Alpha occ. eigenvalues -- -0.76793 -0.73025 -0.67367 -0.62356 -0.61970 Alpha occ. eigenvalues -- -0.57708 -0.56299 -0.52183 -0.49816 -0.48475 Alpha occ. eigenvalues -- -0.45805 -0.35532 -0.35109 Alpha virt. eigenvalues -- 0.17939 0.18295 0.27718 0.28248 0.31440 Alpha virt. eigenvalues -- 0.32221 0.34244 0.35293 0.37360 0.37716 Alpha virt. eigenvalues -- 0.40246 0.43049 0.46296 0.50668 0.52990 Alpha virt. eigenvalues -- 0.57672 0.58723 0.89895 0.90761 0.93410 Alpha virt. eigenvalues -- 0.96881 0.98367 0.98787 1.03220 1.06839 Alpha virt. eigenvalues -- 1.07997 1.09866 1.10365 1.11214 1.12124 Alpha virt. eigenvalues -- 1.20226 1.23011 1.25349 1.32596 1.34473 Alpha virt. eigenvalues -- 1.38284 1.39454 1.40087 1.40992 1.45176 Alpha virt. eigenvalues -- 1.49621 1.49823 1.62470 1.62600 1.69674 Alpha virt. eigenvalues -- 1.78764 1.80522 2.01933 2.03657 2.19864 Alpha virt. eigenvalues -- 2.61267 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.281435 0.402571 0.005152 -0.000036 0.271531 -0.046781 2 H 0.402571 0.443615 -0.000036 0.000000 -0.031331 -0.001532 3 C 0.005152 -0.000036 5.281435 0.402571 -0.077296 -0.003370 4 H -0.000036 0.000000 0.402571 0.443615 0.002067 -0.000006 5 C 0.271531 -0.031331 -0.077296 0.002067 5.452296 0.386985 6 H -0.046781 -0.001532 -0.003370 -0.000006 0.386985 0.506657 7 H -0.040941 0.000654 0.001499 0.000006 0.384137 -0.025137 8 C 0.532959 -0.040149 0.000196 0.000003 -0.084467 0.002855 9 H -0.048944 -0.001491 -0.000001 0.000000 0.002525 -0.000041 10 H -0.054061 0.001881 0.000117 0.000001 -0.002004 0.000042 11 C 0.000196 0.000003 0.532959 -0.040149 -0.016136 -0.002845 12 H 0.000117 0.000001 -0.054061 0.001881 -0.001767 0.001542 13 H -0.000001 0.000000 -0.048944 -0.001491 0.000225 0.000044 14 C -0.077296 0.002067 0.271531 -0.031331 0.257024 -0.042030 15 H -0.003370 -0.000006 -0.046781 -0.001532 -0.042030 0.003246 16 H 0.001499 0.000006 -0.040941 0.000654 -0.045537 -0.002147 7 8 9 10 11 12 1 C -0.040941 0.532959 -0.048944 -0.054061 0.000196 0.000117 2 H 0.000654 -0.040149 -0.001491 0.001881 0.000003 0.000001 3 C 0.001499 0.000196 -0.000001 0.000117 0.532959 -0.054061 4 H 0.000006 0.000003 0.000000 0.000001 -0.040149 0.001881 5 C 0.384137 -0.084467 0.002525 -0.002004 -0.016136 -0.001767 6 H -0.025137 0.002855 -0.000041 0.000042 -0.002845 0.001542 7 H 0.480142 -0.000801 -0.000063 0.000194 0.001714 -0.000079 8 C -0.000801 5.243853 0.394558 0.400174 -0.000024 -0.000005 9 H -0.000063 0.394558 0.459914 -0.018800 0.000000 0.000000 10 H 0.000194 0.400174 -0.018800 0.462305 -0.000005 0.000000 11 C 0.001714 -0.000024 0.000000 -0.000005 5.243853 0.400174 12 H -0.000079 -0.000005 0.000000 0.000000 0.400174 0.462305 13 H -0.000046 0.000000 0.000000 0.000000 0.394558 -0.018800 14 C -0.045537 -0.016136 0.000225 -0.001767 -0.084467 -0.002004 15 H -0.002147 -0.002845 0.000044 0.001542 0.002855 0.000042 16 H 0.003114 0.001714 -0.000046 -0.000079 -0.000801 0.000194 13 14 15 16 1 C -0.000001 -0.077296 -0.003370 0.001499 2 H 0.000000 0.002067 -0.000006 0.000006 3 C -0.048944 0.271531 -0.046781 -0.040941 4 H -0.001491 -0.031331 -0.001532 0.000654 5 C 0.000225 0.257024 -0.042030 -0.045537 6 H 0.000044 -0.042030 0.003246 -0.002147 7 H -0.000046 -0.045537 -0.002147 0.003114 8 C 0.000000 -0.016136 -0.002845 0.001714 9 H 0.000000 0.000225 0.000044 -0.000046 10 H 0.000000 -0.001767 0.001542 -0.000079 11 C 0.394558 -0.084467 0.002855 -0.000801 12 H -0.018800 -0.002004 0.000042 0.000194 13 H 0.459914 0.002525 -0.000041 -0.000063 14 C 0.002525 5.452295 0.386985 0.384137 15 H -0.000041 0.386985 0.506657 -0.025137 16 H -0.000063 0.384137 -0.025137 0.480142 Mulliken atomic charges: 1 1 C -0.224032 2 H 0.223747 3 C -0.224032 4 H 0.223747 5 C -0.456221 6 H 0.222517 7 H 0.243292 8 C -0.431884 9 H 0.212120 10 H 0.210461 11 C -0.431884 12 H 0.210461 13 H 0.212120 14 C -0.456221 15 H 0.222517 16 H 0.243292 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000285 3 C -0.000285 5 C 0.009588 8 C -0.009303 11 C -0.009303 14 C 0.009588 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 779.7716 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.7582 YY= -36.2466 ZZ= -41.9727 XY= -0.4151 XZ= 0.9876 YZ= -1.2946 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2343 YY= 2.7459 ZZ= -2.9802 XY= -0.4151 XZ= 0.9876 YZ= -1.2946 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -789.7801 YYYY= -167.0751 ZZZZ= -60.5379 XXXY= -0.6204 XXXZ= 19.1531 YYYX= -4.9007 YYYZ= -5.7699 ZZZX= 0.6607 ZZZY= 0.7085 XXYY= -160.3892 XXZZ= -172.3799 YYZZ= -39.4877 XXYZ= -6.6316 YYXZ= 1.0749 ZZXY= -0.4031 N-N= 2.187804058319D+02 E-N=-9.756577976619D+02 KE= 2.311653272995D+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 0.016226434 0.028849598 -0.038647916 2 1 -0.001580871 -0.002738960 0.002135441 3 6 -0.016226426 -0.028849577 0.038647928 4 1 0.001580963 0.002739023 -0.002135352 5 6 -0.009948947 0.032929194 0.003552254 6 1 -0.003571622 -0.001515714 0.005888444 7 1 -0.003494644 -0.009071878 -0.003851533 8 6 -0.012267507 -0.035335551 0.036142362 9 1 0.000583063 0.003364503 -0.003824077 10 1 -0.005636474 0.008474617 -0.000935785 11 6 0.012267419 0.035335486 -0.036142433 12 1 0.005636608 -0.008474546 0.000935898 13 1 -0.000583132 -0.003364546 0.003824013 14 6 0.009948868 -0.032929235 -0.003552333 15 1 0.003571613 0.001515733 -0.005888439 16 1 0.003494655 0.009071854 0.003851527 ------------------------------------------------------------------- Cartesian Forces: Max 0.038647928 RMS 0.016826239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039291284 RMS 0.012831711 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 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 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 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 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=-3.84894272D-02 EMin= 2.36824089D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.751 Iteration 1 RMS(Cart)= 0.15236647 RMS(Int)= 0.00442503 Iteration 2 RMS(Cart)= 0.00579969 RMS(Int)= 0.00044232 Iteration 3 RMS(Cart)= 0.00002052 RMS(Int)= 0.00044219 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00261 0.00000 0.00478 0.00478 2.02678 R2 2.91018 0.00324 0.00000 0.00751 0.00751 2.91769 R3 2.56096 -0.03929 0.00000 -0.05105 -0.05105 2.50991 R4 2.02201 0.00261 0.00000 0.00478 0.00478 2.02678 R5 2.56096 -0.03929 0.00000 -0.05105 -0.05105 2.50991 R6 2.91018 0.00324 0.00000 0.00751 0.00751 2.91769 R7 2.02201 0.00541 0.00000 0.00989 0.00989 2.03190 R8 2.02201 0.00990 0.00000 0.01810 0.01810 2.04011 R9 2.91018 0.00976 0.00000 0.02265 0.02265 2.93282 R10 2.02201 0.00193 0.00000 0.00353 0.00353 2.02554 R11 2.02201 -0.00333 0.00000 -0.00608 -0.00608 2.01593 R12 2.02201 -0.00333 0.00000 -0.00608 -0.00608 2.01593 R13 2.02201 0.00193 0.00000 0.00353 0.00353 2.02554 R14 2.02201 0.00541 0.00000 0.00989 0.00989 2.03190 R15 2.02201 0.00990 0.00000 0.01810 0.01810 2.04011 A1 2.09440 -0.02141 0.00000 -0.06452 -0.06457 2.02982 A2 2.09440 -0.01608 0.00000 -0.04436 -0.04441 2.04998 A3 2.09440 0.03749 0.00000 0.10888 0.10883 2.20323 A4 2.09440 -0.01608 0.00000 -0.04436 -0.04441 2.04998 A5 2.09440 -0.02141 0.00000 -0.06452 -0.06457 2.02982 A6 2.09440 0.03749 0.00000 0.10888 0.10883 2.20323 A7 1.91063 -0.01325 0.00000 -0.04729 -0.04764 1.86300 A8 1.91063 -0.00783 0.00000 -0.01230 -0.01361 1.89703 A9 1.91063 0.03223 0.00000 0.10093 0.10061 2.01125 A10 1.91063 0.00286 0.00000 -0.01589 -0.01682 1.89382 A11 1.91063 -0.00607 0.00000 -0.01264 -0.01183 1.89881 A12 1.91063 -0.00795 0.00000 -0.01281 -0.01367 1.89697 A13 2.09440 -0.00015 0.00000 -0.00055 -0.00056 2.09383 A14 2.09440 0.00983 0.00000 0.03717 0.03716 2.13155 A15 2.09440 -0.00968 0.00000 -0.03662 -0.03664 2.05776 A16 2.09440 0.00983 0.00000 0.03717 0.03716 2.13155 A17 2.09440 -0.00015 0.00000 -0.00055 -0.00056 2.09383 A18 2.09440 -0.00968 0.00000 -0.03662 -0.03664 2.05776 A19 1.91063 0.03223 0.00000 0.10093 0.10061 2.01125 A20 1.91063 -0.01325 0.00000 -0.04729 -0.04764 1.86300 A21 1.91063 -0.00783 0.00000 -0.01230 -0.01361 1.89703 A22 1.91063 -0.00607 0.00000 -0.01264 -0.01183 1.89881 A23 1.91063 -0.00795 0.00000 -0.01281 -0.01367 1.89697 A24 1.91063 0.00286 0.00000 -0.01589 -0.01682 1.89382 D1 -0.52360 0.00444 0.00000 0.02509 0.02429 -0.49931 D2 1.57080 -0.00496 0.00000 -0.03087 -0.03063 1.54017 D3 -2.61799 0.00025 0.00000 0.00772 0.00840 -2.60960 D4 2.61799 0.00575 0.00000 0.04442 0.04354 2.66153 D5 -1.57080 -0.00366 0.00000 -0.01154 -0.01138 -1.58218 D6 0.52360 0.00155 0.00000 0.02705 0.02764 0.55124 D7 0.00000 0.00018 0.00000 0.00418 0.00424 0.00424 D8 -3.14159 0.00110 0.00000 0.01478 0.01484 -3.12675 D9 -3.14159 -0.00113 0.00000 -0.01515 -0.01520 3.12639 D10 0.00000 -0.00021 0.00000 -0.00454 -0.00460 -0.00460 D11 -3.14159 -0.00110 0.00000 -0.01479 -0.01485 3.12675 D12 0.00000 -0.00018 0.00000 -0.00418 -0.00424 -0.00424 D13 0.00000 0.00021 0.00000 0.00454 0.00460 0.00460 D14 -3.14159 0.00113 0.00000 0.01515 0.01520 -3.12639 D15 2.61799 -0.00025 0.00000 -0.00772 -0.00840 2.60960 D16 0.52360 -0.00444 0.00000 -0.02509 -0.02429 0.49931 D17 -1.57080 0.00496 0.00000 0.03087 0.03063 -1.54017 D18 -0.52360 -0.00155 0.00000 -0.02705 -0.02764 -0.55124 D19 -2.61799 -0.00575 0.00000 -0.04442 -0.04354 -2.66153 D20 1.57080 0.00366 0.00000 0.01154 0.01138 1.58218 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.04720 -0.00021 0.00000 -0.00385 -0.00371 -1.05091 D23 1.04720 -0.00529 0.00000 -0.03890 -0.03906 1.00814 D24 1.04720 0.00021 0.00000 0.00385 0.00371 1.05091 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 -1.04720 -0.00508 0.00000 -0.03504 -0.03535 -1.08255 D27 -1.04720 0.00529 0.00000 0.03890 0.03906 -1.00814 D28 1.04720 0.00508 0.00000 0.03505 0.03535 1.08255 D29 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.039291 0.000450 NO RMS Force 0.012832 0.000300 NO Maximum Displacement 0.426027 0.001800 NO RMS Displacement 0.151417 0.001200 NO Predicted change in Energy=-1.977511D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.247137 -2.495148 0.358517 2 1 0 -0.495399 -2.525924 1.131827 3 6 0 3.555226 -4.633570 -0.358628 4 1 0 4.297762 -4.602794 -1.131938 5 6 0 1.187462 -3.716100 0.264033 6 1 0 1.264634 -4.125065 1.255457 7 1 0 0.731313 -4.455309 -0.377050 8 6 0 0.260603 -1.430517 -0.435499 9 1 0 -0.451045 -0.642849 -0.287053 10 1 0 0.957880 -1.328896 -1.236438 11 6 0 3.541760 -5.698201 0.435388 12 1 0 2.844482 -5.799824 1.236325 13 1 0 4.253410 -6.485868 0.286943 14 6 0 2.614900 -3.412618 -0.264144 15 1 0 2.537729 -3.003653 -1.255568 16 1 0 3.071050 -2.673410 0.376939 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072527 0.000000 3 C 4.003823 4.803248 0.000000 4 H 4.803248 5.693190 1.072527 0.000000 5 C 1.543977 2.236427 2.614529 3.522630 0.000000 6 H 2.120479 2.381229 2.847922 3.889440 1.075235 7 H 2.148887 2.739353 2.829594 3.648447 1.079578 8 C 1.328188 2.056202 4.595650 5.181411 2.563650 9 H 2.082122 2.358211 5.655191 6.240686 3.526085 10 H 2.099805 3.025487 4.293906 4.678049 2.828934 11 C 4.595650 5.181411 1.328188 2.056202 3.082337 12 H 4.293906 4.678049 2.099805 3.025487 2.834249 13 H 5.655192 6.240687 2.082122 2.358211 4.131849 14 C 2.614529 3.522630 1.543977 2.236427 1.551983 15 H 2.847922 3.889440 2.120479 2.381229 2.154063 16 H 2.829594 3.648447 2.148887 2.739353 2.155888 6 7 8 9 10 6 H 0.000000 7 H 1.748877 0.000000 8 C 3.335866 3.061756 0.000000 9 H 4.177167 3.992608 1.071868 0.000000 10 H 3.757952 3.250283 1.066782 1.832228 0.000000 11 C 2.886620 3.178592 5.453216 6.482361 5.344368 12 H 2.302412 2.979292 5.344368 6.306788 5.446377 13 H 3.929910 4.119372 6.482361 7.523446 6.306788 14 C 2.154063 2.155888 3.082337 4.131848 2.834250 15 H 3.030443 2.478354 2.886619 3.929909 2.302412 16 H 2.478354 3.036121 3.178592 4.119371 2.979293 11 12 13 14 15 11 C 0.000000 12 H 1.066782 0.000000 13 H 1.071868 1.832228 0.000000 14 C 2.563650 2.828934 3.526085 0.000000 15 H 3.335866 3.757952 4.177167 1.075235 0.000000 16 H 3.061756 3.250284 3.992608 1.079578 1.748877 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.907530 0.604493 -0.059718 2 1 0 -2.376649 1.535187 -0.312805 3 6 0 1.907530 -0.604493 0.059718 4 1 0 2.376648 -1.535187 0.312804 5 6 0 -0.383145 0.650024 0.181197 6 1 0 0.001007 1.456722 -0.416963 7 1 0 -0.203871 0.878820 1.220910 8 6 0 -2.686015 -0.467266 0.037116 9 1 0 -3.739746 -0.381338 -0.139426 10 1 0 -2.300127 -1.427119 0.297494 11 6 0 2.686015 0.467266 -0.037116 12 1 0 2.300127 1.427119 -0.297492 13 1 0 3.739747 0.381337 0.139424 14 6 0 0.383145 -0.650023 -0.181197 15 1 0 -0.001007 -1.456721 0.416963 16 1 0 0.203871 -0.878820 -1.220909 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5390131 1.5842721 1.4297298 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 214.4394898123 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) = -231.684070755 A.U. after 11 cycles Convg = 0.4579D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.011106396 0.007073125 -0.014644758 2 1 -0.000284793 -0.004084496 0.002828984 3 6 -0.011106400 -0.007073128 0.014644760 4 1 0.000284850 0.004084538 -0.002828928 5 6 -0.001547305 0.011550284 0.000954777 6 1 -0.000050006 -0.005356633 0.004284902 7 1 -0.002033007 -0.004391689 -0.000311324 8 6 -0.001501858 -0.016495533 0.013205991 9 1 0.000536642 0.002213791 -0.002353165 10 1 0.002424845 0.002979967 -0.003380585 11 6 0.001501814 0.016495511 -0.013206039 12 1 -0.002424787 -0.002979916 0.003380653 13 1 -0.000536683 -0.002213822 0.002353125 14 6 0.001547273 -0.011550317 -0.000954816 15 1 0.000050008 0.005356629 -0.004284902 16 1 0.002033011 0.004391689 0.000311327 ------------------------------------------------------------------- Cartesian Forces: Max 0.016495533 RMS 0.006787173 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014319343 RMS 0.004523549 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= -1.21D-02 DEPred=-1.98D-02 R= 6.10D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9980D-01 Trust test= 6.10D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.01227 0.01235 Eigenvalues --- 0.02681 0.02681 0.02682 0.02685 0.03735 Eigenvalues --- 0.03800 0.05259 0.05350 0.09603 0.09642 Eigenvalues --- 0.13012 0.13033 0.15337 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16109 0.21404 0.22000 Eigenvalues --- 0.22072 0.25966 0.28476 0.28519 0.36148 Eigenvalues --- 0.36800 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.44283 Eigenvalues --- 0.51120 0.539301000.000001000.000001000.00000 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=-4.75582517D-03 EMin= 2.36824089D-03 Quartic linear search produced a step of -0.05358. Iteration 1 RMS(Cart)= 0.05241953 RMS(Int)= 0.00093938 Iteration 2 RMS(Cart)= 0.00123342 RMS(Int)= 0.00003528 Iteration 3 RMS(Cart)= 0.00000107 RMS(Int)= 0.00003528 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003528 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02678 0.00235 -0.00026 0.00709 0.00683 2.03362 R2 2.91769 -0.01432 -0.00040 -0.04485 -0.04525 2.87244 R3 2.50991 -0.01351 0.00274 -0.03634 -0.03360 2.47631 R4 2.02678 0.00235 -0.00026 0.00709 0.00683 2.03362 R5 2.50991 -0.01351 0.00274 -0.03634 -0.03360 2.47631 R6 2.91769 -0.01432 -0.00040 -0.04485 -0.04526 2.87244 R7 2.03190 0.00598 -0.00053 0.01746 0.01693 2.04883 R8 2.04011 0.00405 -0.00097 0.01465 0.01368 2.05379 R9 2.93282 -0.00648 -0.00121 -0.01560 -0.01681 2.91601 R10 2.02554 0.00094 -0.00019 0.00325 0.00306 2.02859 R11 2.01593 0.00441 0.00033 0.00954 0.00987 2.02579 R12 2.01593 0.00441 0.00033 0.00954 0.00987 2.02579 R13 2.02554 0.00094 -0.00019 0.00325 0.00306 2.02859 R14 2.03190 0.00598 -0.00053 0.01746 0.01693 2.04883 R15 2.04011 0.00405 -0.00097 0.01465 0.01368 2.05379 A1 2.02982 -0.00404 0.00346 -0.03922 -0.03577 1.99406 A2 2.04998 0.00486 0.00238 0.01654 0.01892 2.06890 A3 2.20323 -0.00082 -0.00583 0.02275 0.01692 2.22014 A4 2.04998 0.00486 0.00238 0.01654 0.01892 2.06890 A5 2.02982 -0.00404 0.00346 -0.03922 -0.03577 1.99406 A6 2.20323 -0.00082 -0.00583 0.02275 0.01692 2.22014 A7 1.86300 0.00401 0.00255 0.01599 0.01864 1.88163 A8 1.89703 0.00289 0.00073 0.00265 0.00341 1.90043 A9 2.01125 -0.00960 -0.00539 -0.01456 -0.01991 1.99134 A10 1.89382 -0.00291 0.00090 -0.02223 -0.02128 1.87254 A11 1.89881 0.00289 0.00063 0.01490 0.01558 1.91438 A12 1.89697 0.00287 0.00073 0.00221 0.00295 1.89992 A13 2.09383 0.00257 0.00003 0.01469 0.01467 2.10850 A14 2.13155 0.00120 -0.00199 0.01563 0.01359 2.14514 A15 2.05776 -0.00377 0.00196 -0.03016 -0.02824 2.02951 A16 2.13155 0.00120 -0.00199 0.01563 0.01359 2.14514 A17 2.09383 0.00257 0.00003 0.01469 0.01467 2.10850 A18 2.05776 -0.00377 0.00196 -0.03016 -0.02824 2.02951 A19 2.01125 -0.00960 -0.00539 -0.01456 -0.01991 1.99134 A20 1.86300 0.00401 0.00255 0.01599 0.01864 1.88163 A21 1.89703 0.00289 0.00073 0.00265 0.00341 1.90043 A22 1.89881 0.00289 0.00063 0.01490 0.01558 1.91438 A23 1.89697 0.00287 0.00073 0.00221 0.00295 1.89992 A24 1.89382 -0.00291 0.00090 -0.02223 -0.02128 1.87254 D1 -0.49931 -0.00031 -0.00130 -0.05306 -0.05437 -0.55368 D2 1.54017 -0.00013 0.00164 -0.06926 -0.06766 1.47250 D3 -2.60960 -0.00085 -0.00045 -0.07448 -0.07497 -2.68457 D4 2.66153 -0.00042 -0.00233 -0.05758 -0.05986 2.60167 D5 -1.58218 -0.00024 0.00061 -0.07378 -0.07315 -1.65533 D6 0.55124 -0.00096 -0.00148 -0.07901 -0.08046 0.47078 D7 0.00424 -0.00010 -0.00023 -0.00519 -0.00547 -0.00122 D8 -3.12675 -0.00073 -0.00080 -0.02287 -0.02371 3.13273 D9 3.12639 -0.00007 0.00081 -0.00116 -0.00030 3.12609 D10 -0.00460 -0.00070 0.00025 -0.01884 -0.01854 -0.02314 D11 3.12675 0.00073 0.00080 0.02286 0.02371 -3.13273 D12 -0.00424 0.00010 0.00023 0.00519 0.00547 0.00122 D13 0.00460 0.00070 -0.00025 0.01883 0.01854 0.02314 D14 -3.12639 0.00007 -0.00081 0.00116 0.00030 -3.12609 D15 2.60960 0.00085 0.00045 0.07448 0.07497 2.68457 D16 0.49931 0.00031 0.00130 0.05306 0.05437 0.55368 D17 -1.54017 0.00013 -0.00164 0.06926 0.06766 -1.47250 D18 -0.55124 0.00096 0.00148 0.07901 0.08046 -0.47078 D19 -2.66153 0.00042 0.00233 0.05758 0.05986 -2.60167 D20 1.58218 0.00024 -0.00061 0.07378 0.07315 1.65533 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.05091 0.00095 0.00020 0.02195 0.02211 -1.02879 D23 1.00814 0.00071 0.00209 0.00499 0.00706 1.01520 D24 1.05091 -0.00095 -0.00020 -0.02195 -0.02211 1.02879 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 -1.08255 -0.00024 0.00189 -0.01697 -0.01506 -1.09760 D27 -1.00814 -0.00071 -0.00209 -0.00499 -0.00706 -1.01520 D28 1.08255 0.00024 -0.00189 0.01697 0.01506 1.09760 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.014319 0.000450 NO RMS Force 0.004524 0.000300 NO Maximum Displacement 0.134771 0.001800 NO RMS Displacement 0.052198 0.001200 NO Predicted change in Energy=-2.601460D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.272236 -2.520031 0.345284 2 1 0 -0.487638 -2.585846 1.104457 3 6 0 3.530127 -4.608687 -0.345396 4 1 0 4.290001 -4.542871 -1.104569 5 6 0 1.202417 -3.720814 0.287222 6 1 0 1.300562 -4.113194 1.293147 7 1 0 0.739249 -4.495675 -0.317956 8 6 0 0.299065 -1.459062 -0.423343 9 1 0 -0.421182 -0.672632 -0.300285 10 1 0 1.029198 -1.317511 -1.195392 11 6 0 3.503298 -5.669656 0.423231 12 1 0 2.773165 -5.811207 1.195280 13 1 0 4.223545 -6.456086 0.300173 14 6 0 2.599946 -3.407904 -0.287334 15 1 0 2.501801 -3.015524 -1.293259 16 1 0 3.063113 -2.633043 0.317844 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076143 0.000000 3 C 3.931078 4.726140 0.000000 4 H 4.726140 5.615655 1.076143 0.000000 5 C 1.520029 2.193698 2.570362 3.485117 0.000000 6 H 2.119922 2.359249 2.810924 3.856217 1.084195 7 H 2.135687 2.678798 2.793299 3.637145 1.086818 8 C 1.310406 2.054926 4.512868 5.089354 2.537020 9 H 2.076168 2.374470 5.577402 6.149868 3.503235 10 H 2.095884 3.032948 4.220069 4.587379 2.829137 11 C 4.512868 5.089354 1.310406 2.054926 3.018367 12 H 4.220069 4.587379 2.095884 3.032948 2.767953 13 H 5.577402 6.149868 2.076168 2.374470 4.075426 14 C 2.570362 3.485117 1.520029 2.193698 1.543087 15 H 2.810924 3.856217 2.119922 2.359249 2.164198 16 H 2.793299 3.637145 2.135687 2.678798 2.155546 6 7 8 9 10 6 H 0.000000 7 H 1.748432 0.000000 8 C 3.315683 3.070162 0.000000 9 H 4.164241 3.995319 1.073485 0.000000 10 H 3.752641 3.309788 1.072003 1.822275 0.000000 11 C 2.833968 3.093146 5.358443 6.394941 5.261396 12 H 2.249752 2.856103 5.261396 6.232618 5.380525 13 H 3.875431 4.045443 6.394941 7.441934 6.232618 14 C 2.164198 2.155546 3.018367 4.075426 2.767953 15 H 3.055707 2.499730 2.833968 3.875431 2.249752 16 H 2.499730 3.045322 3.093146 4.045443 2.856102 11 12 13 14 15 11 C 0.000000 12 H 1.072003 0.000000 13 H 1.073485 1.822275 0.000000 14 C 2.537020 2.829137 3.503235 0.000000 15 H 3.315683 3.752641 4.164241 1.084195 0.000000 16 H 3.070162 3.309788 3.995319 1.086818 1.748432 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.871023 -0.599990 -0.051282 2 1 0 2.325550 -1.548587 -0.278552 3 6 0 -1.871023 0.599990 0.051282 4 1 0 -2.325550 1.548587 0.278551 5 6 0 0.366037 -0.661755 0.152895 6 1 0 -0.022769 -1.449460 -0.482582 7 1 0 0.161980 -0.946471 1.181716 8 6 0 2.639577 0.457869 0.034878 9 1 0 3.699557 0.381171 -0.116550 10 1 0 2.260387 1.437319 0.249551 11 6 0 -2.639577 -0.457869 -0.034879 12 1 0 -2.260387 -1.437319 -0.249552 13 1 0 -3.699557 -0.381171 0.116550 14 6 0 -0.366037 0.661755 -0.152895 15 1 0 0.022769 1.449460 0.482582 16 1 0 -0.161980 0.946471 -1.181716 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5529060 1.6432992 1.4741970 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 216.6257482425 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) = -231.686523966 A.U. after 12 cycles Convg = 0.5182D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000207835 -0.007928398 0.005864005 2 1 -0.001122744 -0.000406044 -0.000491937 3 6 0.000207840 0.007928391 -0.005864013 4 1 0.001122730 0.000406033 0.000491923 5 6 0.000329823 0.003511105 -0.001178858 6 1 0.000791416 -0.000339503 -0.000774587 7 1 0.000091499 -0.000687427 0.001210697 8 6 0.000833400 0.006222991 -0.003219182 9 1 0.000340237 0.000479918 -0.000855852 10 1 0.000032276 0.000487971 -0.000726429 11 6 -0.000833381 -0.006222982 0.003219200 12 1 -0.000032294 -0.000487981 0.000726413 13 1 -0.000340236 -0.000479918 0.000855853 14 6 -0.000329808 -0.003511096 0.001178877 15 1 -0.000791414 0.000339494 0.000774584 16 1 -0.000091508 0.000687445 -0.001210697 ------------------------------------------------------------------- Cartesian Forces: Max 0.007928398 RMS 0.002643388 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008663113 RMS 0.001611822 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.45D-03 DEPred=-2.60D-03 R= 9.43D-01 SS= 1.41D+00 RLast= 2.79D-01 DXNew= 8.4853D-01 8.3561D-01 Trust test= 9.43D-01 RLast= 2.79D-01 DXMaxT set to 8.36D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00217 0.00237 0.00237 0.01259 0.01267 Eigenvalues --- 0.02680 0.02681 0.02682 0.02708 0.03797 Eigenvalues --- 0.03857 0.05217 0.05243 0.09470 0.09540 Eigenvalues --- 0.12925 0.12946 0.14862 0.15999 0.16000 Eigenvalues --- 0.16000 0.16089 0.16189 0.21997 0.22000 Eigenvalues --- 0.22674 0.25724 0.28519 0.28556 0.36110 Eigenvalues --- 0.36855 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37324 0.41913 Eigenvalues --- 0.53930 0.662871000.000001000.000001000.00000 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=-1.32285977D-03 EMin= 2.17230556D-03 Quartic linear search produced a step of -0.00020. Iteration 1 RMS(Cart)= 0.07778021 RMS(Int)= 0.00278480 Iteration 2 RMS(Cart)= 0.00389924 RMS(Int)= 0.00001805 Iteration 3 RMS(Cart)= 0.00000662 RMS(Int)= 0.00001781 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001781 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03362 0.00047 0.00000 0.00247 0.00247 2.03608 R2 2.87244 -0.00081 0.00001 -0.00811 -0.00811 2.86433 R3 2.47631 0.00866 0.00001 0.00637 0.00637 2.48268 R4 2.03362 0.00047 0.00000 0.00247 0.00247 2.03608 R5 2.47631 0.00866 0.00001 0.00637 0.00637 2.48268 R6 2.87244 -0.00081 0.00001 -0.00811 -0.00811 2.86433 R7 2.04883 -0.00052 0.00000 0.00177 0.00177 2.05060 R8 2.05379 -0.00022 0.00000 0.00273 0.00272 2.05651 R9 2.91601 -0.00132 0.00000 -0.00472 -0.00471 2.91130 R10 2.02859 0.00003 0.00000 0.00075 0.00075 2.02935 R11 2.02579 0.00061 0.00000 0.00237 0.00236 2.02816 R12 2.02579 0.00061 0.00000 0.00237 0.00236 2.02816 R13 2.02859 0.00003 0.00000 0.00075 0.00075 2.02935 R14 2.04883 -0.00052 0.00000 0.00177 0.00177 2.05060 R15 2.05379 -0.00022 0.00000 0.00273 0.00272 2.05651 A1 1.99406 0.00103 0.00001 -0.00569 -0.00570 1.98836 A2 2.06890 0.00068 0.00000 0.00144 0.00141 2.07032 A3 2.22014 -0.00172 0.00000 0.00410 0.00408 2.22422 A4 2.06890 0.00068 0.00000 0.00144 0.00141 2.07032 A5 1.99406 0.00103 0.00001 -0.00569 -0.00570 1.98836 A6 2.22014 -0.00172 0.00000 0.00410 0.00408 2.22422 A7 1.88163 0.00044 0.00000 0.00329 0.00329 1.88492 A8 1.90043 0.00012 0.00000 0.00358 0.00356 1.90399 A9 1.99134 0.00041 0.00000 0.00955 0.00953 2.00087 A10 1.87254 -0.00037 0.00000 -0.01343 -0.01344 1.85910 A11 1.91438 -0.00056 0.00000 -0.00364 -0.00368 1.91071 A12 1.89992 -0.00010 0.00000 -0.00078 -0.00083 1.89909 A13 2.10850 0.00100 0.00000 0.00769 0.00767 2.11618 A14 2.14514 0.00009 0.00000 0.00561 0.00560 2.15074 A15 2.02951 -0.00109 0.00001 -0.01324 -0.01325 2.01627 A16 2.14514 0.00009 0.00000 0.00561 0.00560 2.15074 A17 2.10850 0.00100 0.00000 0.00769 0.00767 2.11618 A18 2.02951 -0.00109 0.00001 -0.01324 -0.01325 2.01627 A19 1.99134 0.00041 0.00000 0.00955 0.00953 2.00087 A20 1.88163 0.00044 0.00000 0.00329 0.00329 1.88492 A21 1.90043 0.00012 0.00000 0.00358 0.00356 1.90399 A22 1.91438 -0.00056 0.00000 -0.00364 -0.00368 1.91071 A23 1.89992 -0.00010 0.00000 -0.00078 -0.00083 1.89909 A24 1.87254 -0.00037 0.00000 -0.01343 -0.01344 1.85910 D1 -0.55368 -0.00066 0.00001 -0.15209 -0.15206 -0.70574 D2 1.47250 -0.00079 0.00001 -0.16429 -0.16428 1.30822 D3 -2.68457 -0.00054 0.00001 -0.15615 -0.15612 -2.84069 D4 2.60167 -0.00052 0.00001 -0.13954 -0.13952 2.46214 D5 -1.65533 -0.00065 0.00001 -0.15174 -0.15175 -1.80708 D6 0.47078 -0.00041 0.00002 -0.14360 -0.14359 0.32719 D7 -0.00122 -0.00005 0.00000 0.00146 0.00147 0.00025 D8 3.13273 0.00027 0.00000 0.01107 0.01109 -3.13937 D9 3.12609 -0.00019 0.00000 -0.01161 -0.01162 3.11447 D10 -0.02314 0.00013 0.00000 -0.00200 -0.00201 -0.02515 D11 -3.13273 -0.00027 0.00000 -0.01107 -0.01109 3.13937 D12 0.00122 0.00005 0.00000 -0.00146 -0.00147 -0.00025 D13 0.02314 -0.00013 0.00000 0.00200 0.00201 0.02515 D14 -3.12609 0.00019 0.00000 0.01161 0.01162 -3.11447 D15 2.68457 0.00054 -0.00001 0.15615 0.15612 2.84069 D16 0.55368 0.00066 -0.00001 0.15209 0.15206 0.70574 D17 -1.47250 0.00079 -0.00001 0.16429 0.16428 -1.30822 D18 -0.47078 0.00041 -0.00002 0.14360 0.14359 -0.32719 D19 -2.60167 0.00052 -0.00001 0.13954 0.13952 -2.46214 D20 1.65533 0.00065 -0.00001 0.15174 0.15175 1.80708 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -1.02879 0.00045 0.00000 0.00814 0.00811 -1.02068 D23 1.01520 -0.00036 0.00000 -0.01054 -0.01054 1.00466 D24 1.02879 -0.00045 0.00000 -0.00814 -0.00811 1.02068 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D26 -1.09760 -0.00081 0.00000 -0.01867 -0.01865 -1.11625 D27 -1.01520 0.00036 0.00000 0.01054 0.01054 -1.00466 D28 1.09760 0.00081 0.00000 0.01867 0.01865 1.11625 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 Item Value Threshold Converged? Maximum Force 0.008663 0.000450 NO RMS Force 0.001612 0.000300 NO Maximum Displacement 0.212823 0.001800 NO RMS Displacement 0.077671 0.001200 NO Predicted change in Energy=-8.454902D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.264505 -2.530389 0.341440 2 1 0 -0.552679 -2.639816 1.035075 3 6 0 3.537858 -4.598329 -0.341551 4 1 0 4.355042 -4.488901 -1.035186 5 6 0 1.216993 -3.709323 0.322788 6 1 0 1.362503 -4.039031 1.346324 7 1 0 0.748189 -4.537343 -0.205335 8 6 0 0.322089 -1.445355 -0.397072 9 1 0 -0.424662 -0.677636 -0.318353 10 1 0 1.101001 -1.261269 -1.112111 11 6 0 3.480273 -5.683363 0.396960 12 1 0 2.701362 -5.867449 1.112000 13 1 0 4.227025 -6.451082 0.318241 14 6 0 2.585370 -3.419395 -0.322899 15 1 0 2.439860 -3.089687 -1.346436 16 1 0 3.054174 -2.591375 0.205223 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077448 0.000000 3 C 3.931627 4.739553 0.000000 4 H 4.739553 5.638335 1.077448 0.000000 5 C 1.515740 2.186993 2.572565 3.507020 0.000000 6 H 2.119291 2.392196 2.809609 3.850878 1.085130 7 H 2.135598 2.613710 2.793658 3.701404 1.088259 8 C 1.313778 2.059854 4.503942 5.092649 2.538622 9 H 2.083979 2.387113 5.574400 6.155093 3.506739 10 H 2.103141 3.040635 4.203332 4.583919 2.839957 11 C 4.503942 5.092649 1.313778 2.059854 3.004126 12 H 4.203332 4.583919 2.103141 3.040635 2.735638 13 H 5.574400 6.155093 2.083979 2.387113 4.071554 14 C 2.572565 3.507020 1.515740 2.186993 1.540592 15 H 2.809609 3.850878 2.119291 2.392196 2.160014 16 H 2.793658 3.701404 2.135598 2.613710 2.153802 6 7 8 9 10 6 H 0.000000 7 H 1.741650 0.000000 8 C 3.293789 3.127093 0.000000 9 H 4.155008 4.035553 1.073884 0.000000 10 H 3.718636 3.417511 1.073253 1.816130 0.000000 11 C 2.844305 3.023310 5.344653 6.388857 5.243391 12 H 2.278280 2.705445 5.243391 6.225118 5.359544 13 H 3.883353 4.004850 6.388857 7.441513 6.225118 14 C 2.160014 2.153802 3.004126 4.071554 2.735638 15 H 3.051706 2.501913 2.844305 3.883353 2.278280 16 H 2.501913 3.045146 3.023311 4.004851 2.705446 11 12 13 14 15 11 C 0.000000 12 H 1.073253 0.000000 13 H 1.073884 1.816130 0.000000 14 C 2.538622 2.839957 3.506739 0.000000 15 H 3.293789 3.718636 4.155008 1.085130 0.000000 16 H 3.127093 3.417511 4.035554 1.088259 1.741650 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869806 -0.605588 0.038872 2 1 0 -2.337435 -1.565222 0.184886 3 6 0 1.869806 0.605588 -0.038872 4 1 0 2.337435 1.565222 -0.184886 5 6 0 -0.362264 -0.671799 -0.103958 6 1 0 0.010644 -1.398297 0.610638 7 1 0 -0.114834 -1.054632 -1.092151 8 6 0 -2.631846 0.462753 -0.024018 9 1 0 -3.699475 0.391645 0.067300 10 1 0 -2.245091 1.453302 -0.169297 11 6 0 2.631846 -0.462753 0.024018 12 1 0 2.245091 -1.453302 0.169297 13 1 0 3.699475 -0.391645 -0.067301 14 6 0 0.362264 0.671799 0.103958 15 1 0 -0.010644 1.398297 -0.610638 16 1 0 0.114834 1.054632 1.092151 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4735289 1.6532286 1.4753547 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 216.7010408869 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) = -231.687701897 A.U. after 12 cycles Convg = 0.7614D-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 -0.002202597 -0.004417657 0.001981340 2 1 -0.000138554 0.000210769 -0.000763674 3 6 0.002202590 0.004417647 -0.001981351 4 1 0.000138548 -0.000210775 0.000763667 5 6 0.002244333 -0.000045894 -0.000292015 6 1 0.000694598 0.000532126 -0.000062368 7 1 -0.000410979 0.000878194 0.000615210 8 6 0.001177390 0.003887418 -0.002338552 9 1 0.000112931 -0.000294504 0.000570073 10 1 0.000161584 -0.000675690 0.000445709 11 6 -0.001177389 -0.003887419 0.002338552 12 1 -0.000161591 0.000675684 -0.000445720 13 1 -0.000112921 0.000294513 -0.000570059 14 6 -0.002244321 0.000045906 0.000292035 15 1 -0.000694596 -0.000532127 0.000062366 16 1 0.000410974 -0.000878192 -0.000615213 ------------------------------------------------------------------- Cartesian Forces: Max 0.004417657 RMS 0.001570894 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003216504 RMS 0.000825935 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 Update second derivatives using D2CorX and points 3 4 DE= -1.18D-03 DEPred=-8.45D-04 R= 1.39D+00 SS= 1.41D+00 RLast= 5.28D-01 DXNew= 1.4053D+00 1.5826D+00 Trust test= 1.39D+00 RLast= 5.28D-01 DXMaxT set to 1.41D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00048 0.00237 0.00237 0.01264 0.01424 Eigenvalues --- 0.02681 0.02681 0.02693 0.02810 0.03713 Eigenvalues --- 0.03795 0.05227 0.06046 0.09568 0.09891 Eigenvalues --- 0.12974 0.12999 0.15997 0.16000 0.16000 Eigenvalues --- 0.16064 0.16080 0.17687 0.21978 0.22001 Eigenvalues --- 0.22188 0.25866 0.28519 0.28542 0.36207 Eigenvalues --- 0.36982 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37749 0.41390 Eigenvalues --- 0.53930 0.684611000.000001000.000001000.00000 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=-7.55381916D-04 EMin= 4.82163654D-04 Quartic linear search produced a step of 1.08103. Iteration 1 RMS(Cart)= 0.10373961 RMS(Int)= 0.03830799 Iteration 2 RMS(Cart)= 0.04787704 RMS(Int)= 0.00106413 Iteration 3 RMS(Cart)= 0.00171150 RMS(Int)= 0.00004955 Iteration 4 RMS(Cart)= 0.00000140 RMS(Int)= 0.00004955 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004955 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03608 -0.00041 0.00267 -0.00124 0.00142 2.03751 R2 2.86433 -0.00045 -0.00876 -0.00305 -0.01182 2.85252 R3 2.48268 0.00322 0.00689 0.00154 0.00843 2.49111 R4 2.03608 -0.00041 0.00267 -0.00124 0.00142 2.03751 R5 2.48268 0.00322 0.00689 0.00154 0.00843 2.49111 R6 2.86433 -0.00045 -0.00876 -0.00305 -0.01182 2.85252 R7 2.05060 -0.00013 0.00191 0.00119 0.00310 2.05370 R8 2.05651 -0.00079 0.00294 -0.00114 0.00180 2.05831 R9 2.91130 -0.00140 -0.00510 -0.00569 -0.01079 2.90051 R10 2.02935 -0.00025 0.00081 -0.00064 0.00018 2.02953 R11 2.02816 -0.00030 0.00255 -0.00170 0.00086 2.02901 R12 2.02816 -0.00030 0.00255 -0.00170 0.00086 2.02901 R13 2.02935 -0.00025 0.00081 -0.00064 0.00018 2.02953 R14 2.05060 -0.00013 0.00191 0.00119 0.00310 2.05370 R15 2.05651 -0.00079 0.00294 -0.00114 0.00180 2.05831 A1 1.98836 0.00142 -0.00616 0.00333 -0.00296 1.98540 A2 2.07032 0.00052 0.00153 -0.00112 0.00028 2.07060 A3 2.22422 -0.00193 0.00441 -0.00132 0.00296 2.22718 A4 2.07032 0.00052 0.00153 -0.00112 0.00028 2.07060 A5 1.98836 0.00142 -0.00616 0.00333 -0.00296 1.98540 A6 2.22422 -0.00193 0.00441 -0.00132 0.00296 2.22718 A7 1.88492 0.00030 0.00356 -0.00109 0.00244 1.88736 A8 1.90399 -0.00050 0.00385 -0.01103 -0.00724 1.89676 A9 2.00087 -0.00019 0.01030 0.00612 0.01635 2.01721 A10 1.85910 0.00017 -0.01453 0.00358 -0.01099 1.84812 A11 1.91071 -0.00016 -0.00397 -0.00010 -0.00417 1.90653 A12 1.89909 0.00040 -0.00090 0.00236 0.00140 1.90049 A13 2.11618 -0.00016 0.00829 -0.00209 0.00617 2.12235 A14 2.15074 -0.00069 0.00605 -0.00261 0.00341 2.15415 A15 2.01627 0.00086 -0.01432 0.00473 -0.00962 2.00665 A16 2.15074 -0.00069 0.00605 -0.00261 0.00341 2.15415 A17 2.11618 -0.00016 0.00829 -0.00209 0.00617 2.12235 A18 2.01627 0.00086 -0.01432 0.00473 -0.00962 2.00665 A19 2.00087 -0.00019 0.01030 0.00612 0.01635 2.01721 A20 1.88492 0.00030 0.00356 -0.00109 0.00244 1.88736 A21 1.90399 -0.00050 0.00385 -0.01103 -0.00724 1.89676 A22 1.91071 -0.00016 -0.00397 -0.00010 -0.00417 1.90653 A23 1.89909 0.00040 -0.00090 0.00236 0.00140 1.90049 A24 1.85910 0.00017 -0.01453 0.00358 -0.01099 1.84812 D1 -0.70574 -0.00047 -0.16438 -0.10340 -0.26773 -0.97347 D2 1.30822 -0.00037 -0.17760 -0.10554 -0.28313 1.02509 D3 -2.84069 -0.00035 -0.16877 -0.10658 -0.27538 -3.11607 D4 2.46214 -0.00083 -0.15083 -0.14445 -0.29524 2.16690 D5 -1.80708 -0.00073 -0.16405 -0.14659 -0.31064 -2.11772 D6 0.32719 -0.00072 -0.15522 -0.14763 -0.30289 0.02430 D7 0.00025 0.00009 0.00159 -0.00496 -0.00337 -0.00312 D8 -3.13937 -0.00027 0.01199 -0.02746 -0.01547 3.12834 D9 3.11447 0.00048 -0.01257 0.03785 0.02528 3.13974 D10 -0.02515 0.00011 -0.00217 0.01535 0.01317 -0.01198 D11 3.13937 0.00027 -0.01199 0.02746 0.01547 -3.12834 D12 -0.00025 -0.00009 -0.00159 0.00496 0.00337 0.00312 D13 0.02515 -0.00011 0.00217 -0.01534 -0.01317 0.01198 D14 -3.11447 -0.00048 0.01257 -0.03784 -0.02528 -3.13974 D15 2.84069 0.00035 0.16877 0.10658 0.27538 3.11607 D16 0.70574 0.00047 0.16438 0.10340 0.26773 0.97347 D17 -1.30822 0.00037 0.17760 0.10554 0.28313 -1.02509 D18 -0.32719 0.00072 0.15522 0.14763 0.30289 -0.02430 D19 -2.46214 0.00083 0.15083 0.14445 0.29524 -2.16690 D20 1.80708 0.00073 0.16405 0.14659 0.31064 2.11772 D21 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D22 -1.02068 0.00013 0.00877 0.00277 0.01150 -1.00918 D23 1.00466 0.00047 -0.01139 0.00831 -0.00311 1.00155 D24 1.02068 -0.00013 -0.00877 -0.00277 -0.01150 1.00918 D25 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.11625 0.00034 -0.02016 0.00554 -0.01461 -1.13087 D27 -1.00466 -0.00047 0.01139 -0.00831 0.00311 -1.00155 D28 1.11625 -0.00034 0.02016 -0.00554 0.01461 1.13087 D29 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003217 0.000450 NO RMS Force 0.000826 0.000300 NO Maximum Displacement 0.419437 0.001800 NO RMS Displacement 0.150004 0.001200 NO Predicted change in Energy=-1.759854D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242917 -2.554242 0.312393 2 1 0 -0.654026 -2.735510 0.882615 3 6 0 3.559446 -4.574476 -0.312505 4 1 0 4.456389 -4.393208 -0.882726 5 6 0 1.246965 -3.679077 0.384402 6 1 0 1.474305 -3.863151 1.431064 7 1 0 0.776942 -4.590229 0.016622 8 6 0 0.351803 -1.419908 -0.350316 9 1 0 -0.428655 -0.682281 -0.335432 10 1 0 1.214564 -1.155312 -0.932106 11 6 0 3.450559 -5.708810 0.350204 12 1 0 2.587798 -5.973407 0.931994 13 1 0 4.231017 -6.446437 0.335320 14 6 0 2.555398 -3.449641 -0.384514 15 1 0 2.328058 -3.265567 -1.431175 16 1 0 3.025421 -2.538489 -0.016733 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.078201 0.000000 3 C 3.933345 4.750100 0.000000 4 H 4.750100 5.655152 1.078201 0.000000 5 C 1.509487 2.179978 2.575847 3.523635 0.000000 6 H 2.116833 2.470256 2.809595 3.811484 1.086769 7 H 2.125537 2.497519 2.801945 3.792885 1.089211 8 C 1.318239 2.064611 4.499077 5.096234 2.538695 9 H 2.091632 2.397953 5.572670 6.159072 3.508084 10 H 2.109475 3.046616 4.192023 4.582122 2.846689 11 C 4.499077 5.096234 1.318239 2.064611 2.996133 12 H 4.192023 4.582122 2.109475 3.046616 2.713234 13 H 5.572670 6.159072 2.091632 2.397953 4.070044 14 C 2.575847 3.523635 1.509487 2.179978 1.534884 15 H 2.809595 3.811484 2.116833 2.470256 2.153154 16 H 2.801945 3.792885 2.125537 2.497519 2.150525 6 7 8 9 10 6 H 0.000000 7 H 1.736549 0.000000 8 C 3.225331 3.219677 0.000000 9 H 4.106056 4.104810 1.073979 0.000000 10 H 3.603392 3.590300 1.073708 1.811062 0.000000 11 C 2.912095 2.917315 5.337387 6.386266 5.232432 12 H 2.437646 2.455664 5.232432 6.221043 5.345529 13 H 3.933635 3.934173 6.386266 7.442308 6.221043 14 C 2.153154 2.150525 2.996133 4.070044 2.713234 15 H 3.046049 2.501361 2.912095 3.933635 2.437645 16 H 2.501361 3.044077 2.917316 3.934173 2.455665 11 12 13 14 15 11 C 0.000000 12 H 1.073708 0.000000 13 H 1.073979 1.811062 0.000000 14 C 2.538695 2.846689 3.508084 0.000000 15 H 3.225331 3.603392 4.106056 1.086769 0.000000 16 H 3.219677 3.590300 4.104810 1.089211 1.736549 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.869324 -0.611082 0.002483 2 1 0 -2.346267 -1.577952 0.016865 3 6 0 1.869324 0.611082 -0.002483 4 1 0 2.346267 1.577952 -0.016864 5 6 0 -0.361311 -0.677028 -0.007401 6 1 0 -0.042635 -1.262349 0.851035 7 1 0 -0.042441 -1.237329 -0.885334 8 6 0 -2.627456 0.467323 -0.003188 9 1 0 -3.699408 0.401696 0.003292 10 1 0 -2.234486 1.466532 -0.005373 11 6 0 2.627456 -0.467323 0.003188 12 1 0 2.234486 -1.466532 0.005373 13 1 0 3.699408 -0.401696 -0.003293 14 6 0 0.361311 0.677028 0.007401 15 1 0 0.042635 1.262349 -0.851035 16 1 0 0.042441 1.237329 0.885334 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4314047 1.6597486 1.4750560 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 216.7862677194 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) = -231.688817321 A.U. after 12 cycles Convg = 0.4344D-08 -V/T = 2.0019 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 -0.002074729 0.003273366 -0.001308076 2 1 0.000445892 0.000296559 -0.000992674 3 6 0.002074739 -0.003273347 0.001308093 4 1 -0.000445896 -0.000296562 0.000992667 5 6 0.002046841 -0.006211438 0.000954441 6 1 0.000692981 0.000607941 0.000358347 7 1 -0.000440525 0.001756930 -0.000213660 8 6 0.001340065 0.000188032 0.000277717 9 1 -0.000679890 -0.001216728 0.001055105 10 1 0.000163288 -0.002046285 0.000228424 11 6 -0.001340065 -0.000188024 -0.000277710 12 1 -0.000163288 0.002046281 -0.000228429 13 1 0.000679891 0.001216728 -0.001055105 14 6 -0.002046855 0.006211429 -0.000954453 15 1 -0.000692986 -0.000607933 -0.000358348 16 1 0.000440536 -0.001756950 0.000213662 ------------------------------------------------------------------- Cartesian Forces: Max 0.006211438 RMS 0.001770360 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003362856 RMS 0.001220512 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 -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -1.12D-03 DEPred=-1.76D-03 R= 6.34D-01 SS= 1.41D+00 RLast= 1.01D+00 DXNew= 2.3635D+00 3.0162D+00 Trust test= 6.34D-01 RLast= 1.01D+00 DXMaxT set to 2.36D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00182 0.00237 0.00237 0.01264 0.01428 Eigenvalues --- 0.02680 0.02681 0.02682 0.02908 0.03599 Eigenvalues --- 0.03701 0.05197 0.05967 0.09736 0.10016 Eigenvalues --- 0.12921 0.13108 0.15775 0.16000 0.16000 Eigenvalues --- 0.16000 0.16066 0.16996 0.21463 0.21974 Eigenvalues --- 0.22000 0.26491 0.28354 0.28519 0.35437 Eigenvalues --- 0.36857 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37482 0.40676 Eigenvalues --- 0.53930 0.709421000.000001000.000001000.00000 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=-3.72510697D-04 EMin= 1.82036922D-03 Quartic linear search produced a step of -0.06016. Iteration 1 RMS(Cart)= 0.01325207 RMS(Int)= 0.00009363 Iteration 2 RMS(Cart)= 0.00010794 RMS(Int)= 0.00002413 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03751 -0.00095 -0.00009 -0.00203 -0.00212 2.03539 R2 2.85252 0.00094 0.00071 0.00447 0.00518 2.85770 R3 2.49111 -0.00336 -0.00051 -0.00151 -0.00202 2.48909 R4 2.03751 -0.00095 -0.00009 -0.00203 -0.00212 2.03539 R5 2.49111 -0.00336 -0.00051 -0.00151 -0.00202 2.48909 R6 2.85252 0.00094 0.00071 0.00447 0.00518 2.85770 R7 2.05370 0.00039 -0.00019 0.00026 0.00008 2.05377 R8 2.05831 -0.00121 -0.00011 -0.00292 -0.00303 2.05528 R9 2.90051 -0.00059 0.00065 -0.00153 -0.00089 2.89963 R10 2.02953 -0.00033 -0.00001 -0.00076 -0.00077 2.02875 R11 2.02901 -0.00050 -0.00005 -0.00146 -0.00151 2.02750 R12 2.02901 -0.00050 -0.00005 -0.00146 -0.00151 2.02750 R13 2.02953 -0.00033 -0.00001 -0.00076 -0.00077 2.02875 R14 2.05370 0.00039 -0.00019 0.00026 0.00008 2.05377 R15 2.05831 -0.00121 -0.00011 -0.00292 -0.00303 2.05528 A1 1.98540 0.00155 0.00018 0.00665 0.00680 1.99220 A2 2.07060 0.00077 -0.00002 0.00031 0.00027 2.07087 A3 2.22718 -0.00232 -0.00018 -0.00695 -0.00715 2.22003 A4 2.07060 0.00077 -0.00002 0.00031 0.00027 2.07087 A5 1.98540 0.00155 0.00018 0.00665 0.00680 1.99220 A6 2.22718 -0.00232 -0.00018 -0.00695 -0.00715 2.22003 A7 1.88736 0.00130 -0.00015 0.00257 0.00240 1.88976 A8 1.89676 0.00010 0.00044 -0.00431 -0.00386 1.89290 A9 2.01721 -0.00317 -0.00098 -0.00824 -0.00924 2.00797 A10 1.84812 0.00012 0.00066 0.00684 0.00749 1.85561 A11 1.90653 0.00040 0.00025 -0.00227 -0.00203 1.90450 A12 1.90049 0.00150 -0.00008 0.00669 0.00658 1.90707 A13 2.12235 -0.00103 -0.00037 -0.00466 -0.00509 2.11725 A14 2.15415 -0.00141 -0.00021 -0.00622 -0.00650 2.14765 A15 2.00665 0.00245 0.00058 0.01106 0.01157 2.01822 A16 2.15415 -0.00141 -0.00021 -0.00622 -0.00650 2.14765 A17 2.12235 -0.00103 -0.00037 -0.00466 -0.00509 2.11725 A18 2.00665 0.00245 0.00058 0.01106 0.01157 2.01822 A19 2.01721 -0.00317 -0.00098 -0.00824 -0.00924 2.00797 A20 1.88736 0.00130 -0.00015 0.00257 0.00240 1.88976 A21 1.89676 0.00010 0.00044 -0.00431 -0.00386 1.89290 A22 1.90653 0.00040 0.00025 -0.00227 -0.00203 1.90450 A23 1.90049 0.00150 -0.00008 0.00669 0.00658 1.90707 A24 1.84812 0.00012 0.00066 0.00684 0.00749 1.85561 D1 -0.97347 -0.00059 0.01611 -0.04783 -0.03173 -1.00520 D2 1.02509 0.00028 0.01703 -0.04068 -0.02367 1.00141 D3 -3.11607 0.00008 0.01657 -0.04112 -0.02454 -3.14061 D4 2.16690 -0.00053 0.01776 -0.03437 -0.01660 2.15031 D5 -2.11772 0.00034 0.01869 -0.02722 -0.00854 -2.12626 D6 0.02430 0.00015 0.01822 -0.02766 -0.00941 0.01489 D7 -0.00312 0.00008 0.00020 0.00654 0.00673 0.00361 D8 3.12834 0.00056 0.00093 0.02857 0.02949 -3.12536 D9 3.13974 0.00001 -0.00152 -0.00750 -0.00901 3.13073 D10 -0.01198 0.00049 -0.00079 0.01453 0.01375 0.00177 D11 -3.12834 -0.00056 -0.00093 -0.02857 -0.02949 3.12536 D12 0.00312 -0.00008 -0.00020 -0.00654 -0.00673 -0.00361 D13 0.01198 -0.00049 0.00079 -0.01453 -0.01375 -0.00177 D14 -3.13974 -0.00001 0.00152 0.00750 0.00901 -3.13073 D15 3.11607 -0.00008 -0.01657 0.04112 0.02454 3.14061 D16 0.97347 0.00059 -0.01611 0.04783 0.03173 1.00520 D17 -1.02509 -0.00028 -0.01703 0.04068 0.02367 -1.00141 D18 -0.02430 -0.00015 -0.01822 0.02766 0.00941 -0.01489 D19 -2.16690 0.00053 -0.01776 0.03437 0.01660 -2.15030 D20 2.11772 -0.00034 -0.01869 0.02722 0.00854 2.12626 D21 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.00918 -0.00024 -0.00069 -0.00428 -0.00495 -1.01413 D23 1.00155 0.00095 0.00019 0.00628 0.00650 1.00805 D24 1.00918 0.00024 0.00069 0.00428 0.00495 1.01413 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.13087 0.00119 0.00088 0.01056 0.01145 -1.11942 D27 -1.00155 -0.00095 -0.00019 -0.00628 -0.00650 -1.00805 D28 1.13087 -0.00119 -0.00088 -0.01056 -0.01145 1.11942 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.003363 0.000450 NO RMS Force 0.001221 0.000300 NO Maximum Displacement 0.038445 0.001800 NO RMS Displacement 0.013279 0.001200 NO Predicted change in Energy=-1.903749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.244442 -2.558337 0.317734 2 1 0 -0.662133 -2.742057 0.869524 3 6 0 3.557921 -4.570381 -0.317845 4 1 0 4.464497 -4.386661 -0.869635 5 6 0 1.250967 -3.684688 0.388981 6 1 0 1.489333 -3.863125 1.434206 7 1 0 0.777355 -4.593241 0.024133 8 6 0 0.363098 -1.424932 -0.342760 9 1 0 -0.419907 -0.690489 -0.335688 10 1 0 1.228079 -1.175656 -0.926541 11 6 0 3.439265 -5.703786 0.342648 12 1 0 2.574283 -5.953062 0.926429 13 1 0 4.222269 -6.438229 0.335576 14 6 0 2.551396 -3.444030 -0.389092 15 1 0 2.313030 -3.265593 -1.434318 16 1 0 3.025008 -2.535477 -0.024245 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077081 0.000000 3 C 3.928285 4.749892 0.000000 4 H 4.749892 5.657891 1.077081 0.000000 5 C 1.512228 2.186190 2.570232 3.521882 0.000000 6 H 2.121022 2.490877 2.801598 3.799128 1.086809 7 H 2.123919 2.492728 2.801610 3.799541 1.087608 8 C 1.317170 2.062898 4.483454 5.086344 2.535794 9 H 2.087385 2.391682 5.556707 6.148510 3.504595 10 H 2.104179 3.041770 4.162070 4.559406 2.833083 11 C 4.483454 5.086344 1.317170 2.062898 2.977844 12 H 4.162070 4.559406 2.104179 3.041770 2.680586 13 H 5.556707 6.148510 2.087385 2.391682 4.051356 14 C 2.570232 3.521882 1.512228 2.186190 1.534416 15 H 2.801598 3.799128 2.121022 2.490877 2.151287 16 H 2.801610 3.799541 2.123919 2.492728 2.153756 6 7 8 9 10 6 H 0.000000 7 H 1.740197 0.000000 8 C 3.220372 3.216271 0.000000 9 H 4.104064 4.098095 1.073571 0.000000 10 H 3.586624 3.575867 1.072908 1.816687 0.000000 11 C 2.895128 2.901814 5.314242 6.362899 5.196551 12 H 2.408899 2.427386 5.196551 6.184884 5.298054 13 H 3.912428 3.920257 6.362899 7.418687 6.184884 14 C 2.151287 2.153756 2.977844 4.051356 2.680586 15 H 3.043674 2.499605 2.895128 3.912428 2.408898 16 H 2.499605 3.047733 2.901814 3.920257 2.427386 11 12 13 14 15 11 C 0.000000 12 H 1.072908 0.000000 13 H 1.073571 1.816687 0.000000 14 C 2.535794 2.833083 3.504595 0.000000 15 H 3.220372 3.586624 4.104064 1.086809 0.000000 16 H 3.216271 3.575867 4.098095 1.087608 1.740197 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.865979 -0.613158 0.003823 2 1 0 -2.349587 -1.575554 -0.000684 3 6 0 1.865979 0.613158 -0.003823 4 1 0 2.349587 1.575554 0.000684 5 6 0 -0.355248 -0.679994 -0.003801 6 1 0 -0.035119 -1.253717 0.861944 7 1 0 -0.040008 -1.244706 -0.878223 8 6 0 -2.615192 0.470173 0.000421 9 1 0 -3.686913 0.407296 -0.003378 10 1 0 -2.208415 1.462923 -0.010135 11 6 0 2.615192 -0.470173 -0.000421 12 1 0 2.208415 -1.462923 0.010134 13 1 0 3.686913 -0.407296 0.003377 14 6 0 0.355248 0.679994 0.003801 15 1 0 0.035119 1.253717 -0.861944 16 1 0 0.040008 1.244706 0.878223 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3802401 1.6725263 1.4843682 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 217.1001166065 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) = -231.689017959 A.U. after 10 cycles Convg = 0.3325D-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 -0.001143194 0.001039105 -0.001648755 2 1 0.000488054 0.000186131 0.000458938 3 6 0.001143183 -0.001039113 0.001648737 4 1 -0.000488051 -0.000186127 -0.000458932 5 6 0.000886526 -0.002048364 0.001415349 6 1 0.000058623 0.000291733 0.000226942 7 1 0.000003720 0.000703749 -0.000349600 8 6 0.000072253 -0.000430681 -0.000724139 9 1 -0.000118584 -0.000277811 0.000598593 10 1 0.000331608 -0.000296672 0.000684471 11 6 -0.000072259 0.000430676 0.000724128 12 1 -0.000331606 0.000296675 -0.000684466 13 1 0.000118589 0.000277815 -0.000598584 14 6 -0.000886524 0.002048366 -0.001415343 15 1 -0.000058622 -0.000291735 -0.000226940 16 1 -0.000003718 -0.000703750 0.000349601 ------------------------------------------------------------------- Cartesian Forces: Max 0.002048366 RMS 0.000794828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001119503 RMS 0.000411530 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 Update second derivatives using D2CorX and points 5 6 DE= -2.01D-04 DEPred=-1.90D-04 R= 1.05D+00 SS= 1.41D+00 RLast= 9.54D-02 DXNew= 3.9749D+00 2.8605D-01 Trust test= 1.05D+00 RLast= 9.54D-02 DXMaxT set to 2.36D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00184 0.00237 0.00237 0.01261 0.01532 Eigenvalues --- 0.02674 0.02681 0.02682 0.03518 0.03666 Eigenvalues --- 0.04270 0.05209 0.05381 0.09646 0.09917 Eigenvalues --- 0.13025 0.13045 0.14349 0.15999 0.16000 Eigenvalues --- 0.16000 0.16061 0.16223 0.21487 0.21979 Eigenvalues --- 0.22000 0.24265 0.28284 0.28519 0.34625 Eigenvalues --- 0.36811 0.37201 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37389 0.39907 Eigenvalues --- 0.53930 0.655681000.000001000.000001000.00000 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=-1.10932610D-04 EMin= 1.84364708D-03 Quartic linear search produced a step of 0.05639. Iteration 1 RMS(Cart)= 0.00584304 RMS(Int)= 0.00003804 Iteration 2 RMS(Cart)= 0.00005609 RMS(Int)= 0.00001698 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001698 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03539 -0.00021 -0.00012 -0.00068 -0.00080 2.03459 R2 2.85770 0.00044 0.00029 0.00411 0.00440 2.86209 R3 2.48909 -0.00112 -0.00011 0.00026 0.00015 2.48924 R4 2.03539 -0.00021 -0.00012 -0.00068 -0.00080 2.03459 R5 2.48909 -0.00112 -0.00011 0.00026 0.00015 2.48924 R6 2.85770 0.00044 0.00029 0.00411 0.00440 2.86209 R7 2.05377 0.00018 0.00000 -0.00015 -0.00015 2.05362 R8 2.05528 -0.00047 -0.00017 -0.00191 -0.00208 2.05320 R9 2.89963 -0.00002 -0.00005 0.00062 0.00057 2.90020 R10 2.02875 -0.00010 -0.00004 -0.00034 -0.00039 2.02837 R11 2.02750 -0.00017 -0.00009 -0.00065 -0.00074 2.02677 R12 2.02750 -0.00017 -0.00009 -0.00065 -0.00074 2.02677 R13 2.02875 -0.00010 -0.00004 -0.00034 -0.00039 2.02837 R14 2.05377 0.00018 0.00000 -0.00015 -0.00015 2.05362 R15 2.05528 -0.00047 -0.00017 -0.00191 -0.00208 2.05320 A1 1.99220 0.00010 0.00038 0.00162 0.00196 1.99416 A2 2.07087 0.00038 0.00002 0.00138 0.00135 2.07222 A3 2.22003 -0.00048 -0.00040 -0.00279 -0.00323 2.21680 A4 2.07087 0.00038 0.00002 0.00138 0.00135 2.07222 A5 1.99220 0.00010 0.00038 0.00162 0.00196 1.99416 A6 2.22003 -0.00048 -0.00040 -0.00279 -0.00323 2.21680 A7 1.88976 0.00025 0.00014 0.00140 0.00154 1.89130 A8 1.89290 0.00009 -0.00022 -0.00155 -0.00178 1.89112 A9 2.00797 -0.00094 -0.00052 -0.00474 -0.00527 2.00270 A10 1.85561 0.00015 0.00042 0.00473 0.00515 1.86076 A11 1.90450 0.00035 -0.00011 0.00091 0.00080 1.90530 A12 1.90707 0.00019 0.00037 0.00001 0.00037 1.90744 A13 2.11725 -0.00040 -0.00029 -0.00256 -0.00288 2.11437 A14 2.14765 -0.00037 -0.00037 -0.00260 -0.00300 2.14465 A15 2.01822 0.00078 0.00065 0.00533 0.00595 2.02416 A16 2.14765 -0.00037 -0.00037 -0.00260 -0.00300 2.14465 A17 2.11725 -0.00040 -0.00029 -0.00256 -0.00288 2.11437 A18 2.01822 0.00078 0.00065 0.00533 0.00595 2.02416 A19 2.00797 -0.00094 -0.00052 -0.00474 -0.00527 2.00270 A20 1.88976 0.00025 0.00014 0.00140 0.00154 1.89130 A21 1.89290 0.00009 -0.00022 -0.00155 -0.00178 1.89112 A22 1.90450 0.00035 -0.00011 0.00091 0.00080 1.90530 A23 1.90707 0.00019 0.00037 0.00001 0.00037 1.90744 A24 1.85561 0.00015 0.00042 0.00473 0.00515 1.86076 D1 -1.00520 0.00007 -0.00179 0.01184 0.01005 -0.99515 D2 1.00141 0.00041 -0.00133 0.01732 0.01598 1.01740 D3 -3.14061 0.00008 -0.00138 0.01284 0.01146 -3.12915 D4 2.15031 -0.00033 -0.00094 -0.00636 -0.00730 2.14301 D5 -2.12626 0.00002 -0.00048 -0.00088 -0.00136 -2.12763 D6 0.01489 -0.00032 -0.00053 -0.00536 -0.00588 0.00901 D7 0.00361 0.00006 0.00038 -0.00294 -0.00256 0.00105 D8 -3.12536 -0.00068 0.00166 -0.01967 -0.01800 3.13983 D9 3.13073 0.00048 -0.00051 0.01598 0.01548 -3.13698 D10 0.00177 -0.00027 0.00078 -0.00074 0.00003 0.00180 D11 3.12536 0.00068 -0.00166 0.01967 0.01800 -3.13983 D12 -0.00361 -0.00006 -0.00038 0.00294 0.00256 -0.00105 D13 -0.00177 0.00027 -0.00078 0.00074 -0.00003 -0.00180 D14 -3.13073 -0.00048 0.00051 -0.01598 -0.01548 3.13698 D15 3.14061 -0.00008 0.00138 -0.01284 -0.01146 3.12915 D16 1.00520 -0.00007 0.00179 -0.01184 -0.01005 0.99515 D17 -1.00141 -0.00041 0.00133 -0.01732 -0.01598 -1.01740 D18 -0.01489 0.00032 0.00053 0.00536 0.00588 -0.00901 D19 -2.15030 0.00033 0.00094 0.00636 0.00730 -2.14301 D20 2.12626 -0.00002 0.00048 0.00088 0.00136 2.12763 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.01413 -0.00007 -0.00028 -0.00079 -0.00106 -1.01519 D23 1.00805 0.00040 0.00037 0.00538 0.00575 1.01380 D24 1.01413 0.00007 0.00028 0.00079 0.00107 1.01519 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.11942 0.00047 0.00065 0.00617 0.00682 -1.11260 D27 -1.00805 -0.00040 -0.00037 -0.00538 -0.00575 -1.01380 D28 1.11942 -0.00047 -0.00065 -0.00617 -0.00682 1.11260 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.001120 0.000450 NO RMS Force 0.000412 0.000300 NO Maximum Displacement 0.015831 0.001800 NO RMS Displacement 0.005878 0.001200 NO Predicted change in Energy=-5.616013D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.241323 -2.563238 0.313542 2 1 0 -0.661295 -2.740682 0.872995 3 6 0 3.561040 -4.565480 -0.313654 4 1 0 4.463658 -4.388036 -0.873106 5 6 0 1.252007 -3.688664 0.389765 6 1 0 1.491556 -3.863472 1.435252 7 1 0 0.781328 -4.596609 0.022894 8 6 0 0.364545 -1.430132 -0.346784 9 1 0 -0.414293 -0.691674 -0.332366 10 1 0 1.234607 -1.184033 -0.923606 11 6 0 3.437818 -5.698587 0.346672 12 1 0 2.567756 -5.944685 0.923494 13 1 0 4.216655 -6.437044 0.332254 14 6 0 2.550356 -3.440054 -0.389877 15 1 0 2.310807 -3.265246 -1.435363 16 1 0 3.021035 -2.532109 -0.023006 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076658 0.000000 3 C 3.927196 4.750382 0.000000 4 H 4.750382 5.659309 1.076658 0.000000 5 C 1.514555 2.189270 2.568119 3.521174 0.000000 6 H 2.124129 2.492299 2.798973 3.799615 1.086731 7 H 2.123836 2.499658 2.800185 3.795507 1.086507 8 C 1.317249 2.063431 4.477621 5.082218 2.535954 9 H 2.085612 2.390050 5.550675 6.144094 3.504280 10 H 2.102226 3.040621 4.149520 4.549171 2.828148 11 C 4.477621 5.082218 1.317249 2.063431 2.969750 12 H 4.149520 4.549171 2.102226 3.040621 2.665651 13 H 5.550675 6.144094 2.085612 2.390050 4.043023 14 C 2.568119 3.521174 1.514555 2.189270 1.534717 15 H 2.798973 3.799615 2.124129 2.492299 2.152077 16 H 2.800185 3.795507 2.123836 2.499658 2.153476 6 7 8 9 10 6 H 0.000000 7 H 1.742603 0.000000 8 C 3.219775 3.215112 0.000000 9 H 4.100858 4.099296 1.073366 0.000000 10 H 3.579054 3.570294 1.072519 1.819574 0.000000 11 C 2.888008 2.894154 5.305243 6.353662 5.181596 12 H 2.398239 2.412409 5.181596 6.169597 5.277582 13 H 3.907178 3.909524 6.353662 7.409229 6.169597 14 C 2.152077 2.153476 2.969750 4.043023 2.665651 15 H 3.044582 2.497669 2.888008 3.907178 2.398239 16 H 2.497669 3.046400 2.894154 3.909524 2.412409 11 12 13 14 15 11 C 0.000000 12 H 1.072519 0.000000 13 H 1.073366 1.819574 0.000000 14 C 2.535954 2.828148 3.504280 0.000000 15 H 3.219775 3.579054 4.100858 1.086731 0.000000 16 H 3.215112 3.570294 4.099296 1.086507 1.742603 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.864980 0.614464 -0.000233 2 1 0 -2.350544 1.575383 -0.007657 3 6 0 1.864980 -0.614464 0.000233 4 1 0 2.350544 -1.575383 0.007657 5 6 0 -0.351931 0.681889 0.003383 6 1 0 -0.032579 1.252509 -0.864598 7 1 0 -0.036622 1.244165 0.877981 8 6 0 -2.610361 -0.471607 0.001088 9 1 0 -3.681906 -0.409513 -0.006036 10 1 0 -2.197197 -1.461335 0.006670 11 6 0 2.610361 0.471607 -0.001088 12 1 0 2.197197 1.461335 -0.006669 13 1 0 3.681906 0.409513 0.006036 14 6 0 0.351931 -0.681889 -0.003383 15 1 0 0.032579 -1.252509 0.864598 16 1 0 0.036622 -1.244165 -0.877981 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3481986 1.6775759 1.4878653 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 217.1839107198 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) = -231.689062248 A.U. after 13 cycles Convg = 0.2155D-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 0.000522116 0.000947522 -0.000292770 2 1 -0.000024914 -0.000228295 -0.000015136 3 6 -0.000522113 -0.000947520 0.000292775 4 1 0.000024913 0.000228295 0.000015135 5 6 -0.000061571 0.000195551 0.000300137 6 1 -0.000207264 0.000225183 0.000082280 7 1 -0.000044200 -0.000092006 -0.000207739 8 6 0.000001318 -0.000755991 0.000609821 9 1 -0.000092930 -0.000073077 -0.000135279 10 1 -0.000063946 0.000038840 -0.000005943 11 6 -0.000001317 0.000755990 -0.000609821 12 1 0.000063946 -0.000038839 0.000005943 13 1 0.000092929 0.000073076 0.000135278 14 6 0.000061569 -0.000195553 -0.000300141 15 1 0.000207263 -0.000225181 -0.000082279 16 1 0.000044201 0.000092005 0.000207739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000947522 RMS 0.000327651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000929216 RMS 0.000219839 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 5 6 7 DE= -4.43D-05 DEPred=-5.62D-05 R= 7.89D-01 SS= 1.41D+00 RLast= 5.26D-02 DXNew= 3.9749D+00 1.5778D-01 Trust test= 7.89D-01 RLast= 5.26D-02 DXMaxT set to 2.36D+00 Eigenvalues --- 0.00183 0.00237 0.00237 0.01261 0.01630 Eigenvalues --- 0.02681 0.02681 0.02751 0.03619 0.03707 Eigenvalues --- 0.04461 0.04945 0.05219 0.09591 0.09832 Eigenvalues --- 0.13008 0.13051 0.15014 0.16000 0.16000 Eigenvalues --- 0.16000 0.16056 0.16487 0.21448 0.21984 Eigenvalues --- 0.22000 0.25784 0.28476 0.28519 0.34981 Eigenvalues --- 0.36886 0.37209 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37451 0.40261 Eigenvalues --- 0.53930 0.613891000.000001000.000001000.00000 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 RFO step: Lambda=-6.40441589D-06. DIIS coeffs: 0.82537 0.17463 Iteration 1 RMS(Cart)= 0.00830479 RMS(Int)= 0.00003579 Iteration 2 RMS(Cart)= 0.00004190 RMS(Int)= 0.00000185 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000185 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03459 0.00005 0.00014 -0.00002 0.00012 2.03471 R2 2.86209 -0.00029 -0.00077 0.00002 -0.00075 2.86135 R3 2.48924 -0.00093 -0.00003 -0.00177 -0.00179 2.48744 R4 2.03459 0.00005 0.00014 -0.00002 0.00012 2.03471 R5 2.48924 -0.00093 -0.00003 -0.00177 -0.00179 2.48744 R6 2.86209 -0.00029 -0.00077 0.00002 -0.00075 2.86135 R7 2.05362 0.00000 0.00003 0.00019 0.00021 2.05384 R8 2.05320 0.00017 0.00036 -0.00007 0.00030 2.05350 R9 2.90020 0.00010 -0.00010 0.00028 0.00018 2.90037 R10 2.02837 0.00002 0.00007 -0.00003 0.00003 2.02840 R11 2.02677 -0.00004 0.00013 -0.00019 -0.00006 2.02671 R12 2.02677 -0.00004 0.00013 -0.00019 -0.00006 2.02671 R13 2.02837 0.00002 0.00007 -0.00003 0.00003 2.02840 R14 2.05362 0.00000 0.00003 0.00019 0.00021 2.05384 R15 2.05320 0.00017 0.00036 -0.00007 0.00030 2.05350 A1 1.99416 -0.00036 -0.00034 -0.00154 -0.00188 1.99228 A2 2.07222 0.00002 -0.00024 0.00092 0.00069 2.07291 A3 2.21680 0.00034 0.00056 0.00063 0.00120 2.21800 A4 2.07222 0.00002 -0.00024 0.00092 0.00069 2.07291 A5 1.99416 -0.00036 -0.00034 -0.00154 -0.00188 1.99228 A6 2.21680 0.00034 0.00056 0.00063 0.00120 2.21800 A7 1.89130 -0.00032 -0.00027 -0.00105 -0.00132 1.88997 A8 1.89112 -0.00002 0.00031 -0.00110 -0.00079 1.89034 A9 2.00270 0.00026 0.00092 -0.00096 -0.00004 2.00266 A10 1.86076 0.00011 -0.00090 0.00255 0.00166 1.86241 A11 1.90530 0.00018 -0.00014 0.00203 0.00189 1.90719 A12 1.90744 -0.00022 -0.00006 -0.00121 -0.00127 1.90617 A13 2.11437 -0.00006 0.00050 -0.00095 -0.00044 2.11393 A14 2.14465 0.00009 0.00052 -0.00025 0.00028 2.14493 A15 2.02416 -0.00003 -0.00104 0.00121 0.00017 2.02433 A16 2.14465 0.00009 0.00052 -0.00025 0.00028 2.14493 A17 2.11437 -0.00006 0.00050 -0.00095 -0.00044 2.11393 A18 2.02416 -0.00003 -0.00104 0.00121 0.00017 2.02433 A19 2.00270 0.00026 0.00092 -0.00096 -0.00004 2.00266 A20 1.89130 -0.00032 -0.00027 -0.00105 -0.00132 1.88997 A21 1.89112 -0.00002 0.00031 -0.00110 -0.00079 1.89034 A22 1.90530 0.00018 -0.00014 0.00203 0.00189 1.90719 A23 1.90744 -0.00022 -0.00006 -0.00121 -0.00127 1.90617 A24 1.86076 0.00011 -0.00090 0.00255 0.00166 1.86241 D1 -0.99515 -0.00001 -0.00175 -0.01570 -0.01745 -1.01261 D2 1.01740 -0.00006 -0.00279 -0.01382 -0.01661 1.00079 D3 -3.12915 -0.00018 -0.00200 -0.01687 -0.01888 3.13516 D4 2.14301 0.00010 0.00127 -0.01390 -0.01263 2.13038 D5 -2.12763 0.00004 0.00024 -0.01203 -0.01179 -2.13942 D6 0.00901 -0.00008 0.00103 -0.01508 -0.01405 -0.00504 D7 0.00105 -0.00010 0.00045 -0.00207 -0.00162 -0.00057 D8 3.13983 0.00007 0.00314 -0.00112 0.00203 -3.14133 D9 -3.13698 -0.00021 -0.00270 -0.00393 -0.00663 3.13958 D10 0.00180 -0.00004 -0.00001 -0.00298 -0.00299 -0.00119 D11 -3.13983 -0.00007 -0.00314 0.00112 -0.00203 3.14133 D12 -0.00105 0.00010 -0.00045 0.00207 0.00162 0.00057 D13 -0.00180 0.00004 0.00001 0.00298 0.00299 0.00119 D14 3.13698 0.00021 0.00270 0.00393 0.00663 -3.13958 D15 3.12915 0.00018 0.00200 0.01687 0.01888 -3.13516 D16 0.99515 0.00001 0.00175 0.01570 0.01745 1.01261 D17 -1.01740 0.00006 0.00279 0.01382 0.01661 -1.00079 D18 -0.00901 0.00008 -0.00103 0.01508 0.01405 0.00504 D19 -2.14301 -0.00010 -0.00127 0.01390 0.01263 -2.13038 D20 2.12763 -0.00004 -0.00024 0.01203 0.01179 2.13942 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.01519 -0.00010 0.00019 -0.00050 -0.00032 -1.01551 D23 1.01380 0.00001 -0.00100 0.00302 0.00202 1.01581 D24 1.01519 0.00010 -0.00019 0.00050 0.00032 1.01551 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.11260 0.00011 -0.00119 0.00352 0.00233 -1.11027 D27 -1.01380 -0.00001 0.00100 -0.00302 -0.00202 -1.01581 D28 1.11260 -0.00011 0.00119 -0.00352 -0.00233 1.11027 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000220 0.000300 YES Maximum Displacement 0.021318 0.001800 NO RMS Displacement 0.008306 0.001200 NO Predicted change in Energy=-1.041194D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242321 -2.562299 0.313597 2 1 0 -0.664603 -2.745858 0.864168 3 6 0 3.560042 -4.566419 -0.313709 4 1 0 4.466966 -4.382860 -0.864280 5 6 0 1.253835 -3.686181 0.393662 6 1 0 1.496267 -3.852918 1.439918 7 1 0 0.782030 -4.596370 0.033395 8 6 0 0.366343 -1.428165 -0.342910 9 1 0 -0.417058 -0.694421 -0.335604 10 1 0 1.239870 -1.177272 -0.912325 11 6 0 3.436020 -5.700553 0.342798 12 1 0 2.562493 -5.951446 0.912214 13 1 0 4.219421 -6.434297 0.335492 14 6 0 2.548528 -3.442538 -0.393773 15 1 0 2.306096 -3.275800 -1.440030 16 1 0 3.020333 -2.532349 -0.033507 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076723 0.000000 3 C 3.926485 4.748627 0.000000 4 H 4.748627 5.656881 1.076723 0.000000 5 C 1.514160 2.187690 2.567837 3.520226 0.000000 6 H 2.122894 2.495281 2.800618 3.796738 1.086843 7 H 2.123027 2.491450 2.799773 3.798705 1.086663 8 C 1.316299 2.063057 4.477634 5.081058 2.535510 9 H 2.084517 2.389378 5.550691 6.143107 3.503475 10 H 2.101497 3.040297 4.150646 4.548873 2.828501 11 C 4.477634 5.081058 1.316299 2.063057 2.970221 12 H 4.150646 4.548873 2.101497 3.040297 2.667004 13 H 5.550691 6.143107 2.084517 2.389378 4.043541 14 C 2.567837 3.520226 1.514160 2.187690 1.534811 15 H 2.800618 3.796738 2.122894 2.495281 2.153623 16 H 2.799773 3.798705 2.123027 2.491450 2.152746 6 7 8 9 10 6 H 0.000000 7 H 1.743893 0.000000 8 C 3.214752 3.217440 0.000000 9 H 4.097486 4.098680 1.073383 0.000000 10 H 3.571816 3.576903 1.072488 1.819660 0.000000 11 C 2.894835 2.891126 5.305318 6.353565 5.182517 12 H 2.412288 2.403873 5.182517 6.170177 5.279300 13 H 3.911374 3.909590 6.353565 7.409014 6.170177 14 C 2.153623 2.152746 2.970221 4.043541 2.667004 15 H 3.046800 2.497531 2.894835 3.911374 2.412288 16 H 2.497531 3.045432 2.891126 3.909590 2.403873 11 12 13 14 15 11 C 0.000000 12 H 1.072488 0.000000 13 H 1.073383 1.819660 0.000000 14 C 2.535510 2.828501 3.503475 0.000000 15 H 3.214752 3.571816 4.097486 1.086843 0.000000 16 H 3.217440 3.576903 4.098680 1.086663 1.743893 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.864923 0.613500 -0.000253 2 1 0 2.349258 1.575134 -0.003978 3 6 0 -1.864923 -0.613500 0.000253 4 1 0 -2.349258 -1.575134 0.003978 5 6 0 0.352304 0.681755 0.001829 6 1 0 0.037578 1.245865 0.875875 7 1 0 0.035074 1.250597 -0.868010 8 6 0 2.610452 -0.471317 0.000529 9 1 0 3.681964 -0.408051 -0.002991 10 1 0 2.198193 -1.461398 0.003902 11 6 0 -2.610452 0.471317 -0.000529 12 1 0 -2.198193 1.461398 -0.003902 13 1 0 -3.681964 0.408051 0.002991 14 6 0 -0.352304 -0.681755 -0.001829 15 1 0 -0.037578 -1.245865 -0.875875 16 1 0 -0.035074 -1.250597 0.868010 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3583575 1.6774953 1.4880119 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 217.2156141432 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) = -231.689069037 A.U. after 12 cycles Convg = 0.5762D-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 -0.000054565 -0.000323650 -0.000033897 2 1 -0.000011079 -0.000013977 0.000062962 3 6 0.000054564 0.000323649 0.000033895 4 1 0.000011079 0.000013977 -0.000062961 5 6 -0.000054847 0.000175440 -0.000046573 6 1 0.000057202 -0.000048992 -0.000102309 7 1 -0.000089679 0.000001848 0.000041301 8 6 -0.000045771 0.000167764 -0.000119608 9 1 0.000054754 0.000083307 0.000028163 10 1 -0.000035048 0.000047867 -0.000033348 11 6 0.000045771 -0.000167764 0.000119608 12 1 0.000035048 -0.000047867 0.000033349 13 1 -0.000054754 -0.000083306 -0.000028163 14 6 0.000054847 -0.000175440 0.000046573 15 1 -0.000057201 0.000048992 0.000102310 16 1 0.000089679 -0.000001847 -0.000041301 ------------------------------------------------------------------- Cartesian Forces: Max 0.000323650 RMS 0.000098935 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000317352 RMS 0.000089356 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 5 6 7 8 DE= -6.79D-06 DEPred=-1.04D-05 R= 6.52D-01 SS= 1.41D+00 RLast= 5.52D-02 DXNew= 3.9749D+00 1.6552D-01 Trust test= 6.52D-01 RLast= 5.52D-02 DXMaxT set to 2.36D+00 Eigenvalues --- 0.00209 0.00237 0.00237 0.01262 0.01684 Eigenvalues --- 0.02681 0.02681 0.02990 0.03665 0.03711 Eigenvalues --- 0.04529 0.04891 0.05219 0.09590 0.09776 Eigenvalues --- 0.13005 0.14480 0.14891 0.16000 0.16000 Eigenvalues --- 0.16000 0.16064 0.16094 0.21380 0.21988 Eigenvalues --- 0.22000 0.25562 0.28404 0.28519 0.35025 Eigenvalues --- 0.36890 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37448 0.40424 Eigenvalues --- 0.53930 0.640161000.000001000.000001000.00000 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 RFO step: Lambda=-1.06865799D-06. DIIS coeffs: 0.69784 0.25104 0.05113 Iteration 1 RMS(Cart)= 0.00289556 RMS(Int)= 0.00000413 Iteration 2 RMS(Cart)= 0.00000485 RMS(Int)= 0.00000071 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000071 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03471 0.00004 0.00000 0.00012 0.00012 2.03483 R2 2.86135 0.00004 0.00000 -0.00021 -0.00021 2.86114 R3 2.48744 0.00032 0.00053 -0.00015 0.00038 2.48783 R4 2.03471 0.00004 0.00000 0.00012 0.00012 2.03483 R5 2.48744 0.00032 0.00053 -0.00015 0.00038 2.48783 R6 2.86135 0.00004 0.00000 -0.00021 -0.00021 2.86114 R7 2.05384 -0.00008 -0.00006 -0.00011 -0.00016 2.05367 R8 2.05350 0.00002 0.00002 0.00012 0.00014 2.05364 R9 2.90037 0.00003 -0.00008 0.00013 0.00005 2.90042 R10 2.02840 0.00002 0.00001 0.00004 0.00005 2.02845 R11 2.02671 0.00000 0.00006 0.00000 0.00006 2.02677 R12 2.02671 0.00000 0.00006 0.00000 0.00006 2.02677 R13 2.02840 0.00002 0.00001 0.00004 0.00005 2.02845 R14 2.05384 -0.00008 -0.00006 -0.00011 -0.00016 2.05367 R15 2.05350 0.00002 0.00002 0.00012 0.00014 2.05364 A1 1.99228 -0.00009 0.00047 -0.00082 -0.00035 1.99193 A2 2.07291 -0.00004 -0.00028 0.00025 -0.00002 2.07289 A3 2.21800 0.00013 -0.00020 0.00057 0.00037 2.21837 A4 2.07291 -0.00004 -0.00028 0.00025 -0.00002 2.07289 A5 1.99228 -0.00009 0.00047 -0.00082 -0.00035 1.99193 A6 2.21800 0.00013 -0.00020 0.00057 0.00037 2.21837 A7 1.88997 0.00003 0.00032 -0.00007 0.00025 1.89022 A8 1.89034 -0.00014 0.00033 -0.00068 -0.00035 1.88999 A9 2.00266 0.00020 0.00028 0.00039 0.00067 2.00334 A10 1.86241 0.00001 -0.00076 0.00031 -0.00046 1.86196 A11 1.90719 -0.00016 -0.00061 0.00001 -0.00060 1.90658 A12 1.90617 0.00006 0.00036 0.00004 0.00041 1.90658 A13 2.11393 0.00004 0.00028 0.00004 0.00032 2.11425 A14 2.14493 0.00004 0.00007 0.00022 0.00029 2.14521 A15 2.02433 -0.00009 -0.00036 -0.00025 -0.00061 2.02373 A16 2.14493 0.00004 0.00007 0.00022 0.00029 2.14521 A17 2.11393 0.00004 0.00028 0.00004 0.00032 2.11425 A18 2.02433 -0.00009 -0.00036 -0.00025 -0.00061 2.02373 A19 2.00266 0.00020 0.00028 0.00039 0.00067 2.00334 A20 1.88997 0.00003 0.00032 -0.00007 0.00025 1.89022 A21 1.89034 -0.00014 0.00033 -0.00068 -0.00035 1.88999 A22 1.90719 -0.00016 -0.00061 0.00001 -0.00060 1.90658 A23 1.90617 0.00006 0.00036 0.00004 0.00041 1.90658 A24 1.86241 0.00001 -0.00076 0.00031 -0.00046 1.86196 D1 -1.01261 0.00004 0.00476 0.00114 0.00590 -1.00670 D2 1.00079 -0.00001 0.00420 0.00111 0.00531 1.00610 D3 3.13516 0.00009 0.00512 0.00092 0.00604 3.14120 D4 2.13038 0.00000 0.00419 0.00020 0.00439 2.13477 D5 -2.13942 -0.00006 0.00363 0.00017 0.00380 -2.13561 D6 -0.00504 0.00004 0.00455 -0.00002 0.00453 -0.00052 D7 -0.00057 0.00005 0.00062 -0.00011 0.00050 -0.00006 D8 -3.14133 -0.00001 0.00031 -0.00040 -0.00010 -3.14143 D9 3.13958 0.00009 0.00121 0.00087 0.00208 -3.14153 D10 -0.00119 0.00004 0.00090 0.00058 0.00148 0.00029 D11 3.14133 0.00001 -0.00031 0.00040 0.00010 3.14143 D12 0.00057 -0.00005 -0.00062 0.00011 -0.00050 0.00006 D13 0.00119 -0.00004 -0.00090 -0.00058 -0.00148 -0.00029 D14 -3.13958 -0.00009 -0.00121 -0.00087 -0.00208 3.14153 D15 -3.13516 -0.00009 -0.00512 -0.00092 -0.00604 -3.14120 D16 1.01261 -0.00004 -0.00476 -0.00114 -0.00590 1.00670 D17 -1.00079 0.00001 -0.00420 -0.00111 -0.00531 -1.00610 D18 0.00504 -0.00004 -0.00455 0.00002 -0.00453 0.00052 D19 -2.13038 0.00000 -0.00419 -0.00020 -0.00439 -2.13477 D20 2.13942 0.00006 -0.00363 -0.00017 -0.00380 2.13561 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.01551 0.00005 0.00015 0.00018 0.00033 -1.01518 D23 1.01581 0.00001 -0.00090 0.00058 -0.00032 1.01549 D24 1.01551 -0.00005 -0.00015 -0.00018 -0.00033 1.01518 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.11027 -0.00005 -0.00105 0.00040 -0.00066 -1.11093 D27 -1.01581 -0.00001 0.00090 -0.00058 0.00032 -1.01549 D28 1.11027 0.00005 0.00105 -0.00040 0.00066 1.11093 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000317 0.000450 YES RMS Force 0.000089 0.000300 YES Maximum Displacement 0.008070 0.001800 NO RMS Displacement 0.002896 0.001200 NO Predicted change in Energy=-1.609682D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242103 -2.562045 0.313303 2 1 0 -0.663229 -2.744399 0.867008 3 6 0 3.560260 -4.566673 -0.313415 4 1 0 4.465592 -4.384319 -0.867120 5 6 0 1.253003 -3.686407 0.392245 6 1 0 1.494039 -3.855792 1.438309 7 1 0 0.780825 -4.595596 0.029723 8 6 0 0.365181 -1.428112 -0.344134 9 1 0 -0.417030 -0.693090 -0.334295 10 1 0 1.236997 -1.178068 -0.916596 11 6 0 3.437182 -5.700606 0.344023 12 1 0 2.565365 -5.950650 0.916484 13 1 0 4.219393 -6.435628 0.334184 14 6 0 2.549359 -3.442311 -0.392357 15 1 0 2.308324 -3.272926 -1.438421 16 1 0 3.021538 -2.533122 -0.029835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076786 0.000000 3 C 3.927018 4.748888 0.000000 4 H 4.748888 5.656972 1.076786 0.000000 5 C 1.514048 2.187401 2.568318 3.520483 0.000000 6 H 2.122914 2.493067 2.800564 3.797956 1.086756 7 H 2.122726 2.492642 2.800685 3.798220 1.086738 8 C 1.316502 2.063275 4.478844 5.081933 2.535820 9 H 2.084906 2.389899 5.551929 6.144027 3.503829 10 H 2.101870 3.040641 4.152592 4.550419 2.829326 11 C 4.478844 5.081933 1.316502 2.063275 2.971525 12 H 4.152592 4.550419 2.101870 3.040641 2.669067 13 H 5.551929 6.144027 2.084906 2.389899 4.044880 14 C 2.568318 3.520483 1.514048 2.187401 1.534836 15 H 2.800564 3.797956 2.122914 2.493067 2.153138 16 H 2.800685 3.798220 2.122726 2.492642 2.153121 6 7 8 9 10 6 H 0.000000 7 H 1.743588 0.000000 8 C 3.216373 3.216440 0.000000 9 H 4.098414 4.098404 1.073409 0.000000 10 H 3.575172 3.575347 1.072519 1.819363 0.000000 11 C 2.894237 2.894144 5.307067 6.355335 5.184913 12 H 2.410077 2.409793 5.184913 6.172606 5.282261 13 H 3.911803 3.911798 6.355335 7.410805 6.172606 14 C 2.153138 2.153121 2.971525 4.044880 2.669067 15 H 3.046041 2.497630 2.894237 3.911803 2.410077 16 H 2.497630 3.046004 2.894144 3.911798 2.409793 11 12 13 14 15 11 C 0.000000 12 H 1.072519 0.000000 13 H 1.073409 1.819363 0.000000 14 C 2.535820 2.829326 3.503829 0.000000 15 H 3.216373 3.575172 4.098414 1.086756 0.000000 16 H 3.216440 3.575347 4.098404 1.086738 1.743588 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=CI [X(C6H10)] Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659078 1.002314 0.313359 2 1 0 -2.564410 0.819960 0.867064 3 6 0 1.659078 -1.002314 -0.313359 4 1 0 2.564410 -0.819960 -0.867064 5 6 0 -0.648178 -0.122048 0.392301 6 1 0 -0.407143 -0.291433 1.438365 7 1 0 -1.120357 -1.031237 0.029779 8 6 0 -1.536001 2.136247 -0.344079 9 1 0 -2.318211 2.871269 -0.334240 10 1 0 -0.664184 2.386291 -0.916540 11 6 0 1.536001 -2.136247 0.344079 12 1 0 0.664184 -2.386291 0.916540 13 1 0 2.318211 -2.871269 0.334240 14 6 0 0.648178 0.122048 -0.392301 15 1 0 0.407143 0.291433 -1.438365 16 1 0 1.120357 1.031237 -0.029779 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3607223 1.6765270 1.4872794 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of AG symmetry. There are 37 symmetry adapted basis functions of AU 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 217.1878656522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 3.00D+00 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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 (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) 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=4687257. SCF Done: E(RHF) = -231.689070647 A.U. after 14 cycles Convg = 0.2620D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000008092 0.000037190 0.000012799 2 1 0.000002398 0.000000933 0.000001252 3 6 -0.000008092 -0.000037190 -0.000012799 4 1 -0.000002398 -0.000000933 -0.000001252 5 6 0.000020601 -0.000016346 -0.000026922 6 1 -0.000010114 0.000009110 -0.000010129 7 1 0.000007234 -0.000009089 0.000003251 8 6 -0.000020439 0.000003052 -0.000018774 9 1 -0.000002055 -0.000003702 0.000003767 10 1 0.000002925 -0.000005422 0.000015332 11 6 0.000020439 -0.000003052 0.000018774 12 1 -0.000002925 0.000005422 -0.000015332 13 1 0.000002055 0.000003702 -0.000003767 14 6 -0.000020601 0.000016346 0.000026922 15 1 0.000010114 -0.000009110 0.000010129 16 1 -0.000007234 0.000009089 -0.000003251 ------------------------------------------------------------------- Cartesian Forces: Max 0.000037190 RMS 0.000013777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000029115 RMS 0.000009887 Search for a local minimum. Step number 9 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 5 6 7 8 9 DE= -1.61D-06 DEPred=-1.61D-06 R= 1.00D+00 SS= 1.41D+00 RLast= 1.81D-02 DXNew= 3.9749D+00 5.4281D-02 Trust test= 1.00D+00 RLast= 1.81D-02 DXMaxT set to 2.36D+00 Eigenvalues --- 0.00202 0.00237 0.00237 0.01262 0.01720 Eigenvalues --- 0.02681 0.02681 0.03103 0.03649 0.03706 Eigenvalues --- 0.04545 0.04951 0.05218 0.09597 0.09800 Eigenvalues --- 0.13010 0.15075 0.15294 0.15926 0.16000 Eigenvalues --- 0.16000 0.16000 0.16067 0.21319 0.21988 Eigenvalues --- 0.22000 0.25366 0.28519 0.28567 0.34507 Eigenvalues --- 0.36891 0.37177 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37333 0.39341 Eigenvalues --- 0.53930 0.644471000.000001000.000001000.00000 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: 9 8 7 6 RFO step: Lambda=-1.52677948D-08. DIIS coeffs: 0.97291 0.01537 0.00895 0.00277 Iteration 1 RMS(Cart)= 0.00024159 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 1.65D-08 for atom 13. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03483 0.00000 0.00000 0.00000 0.00000 2.03483 R2 2.86114 0.00003 0.00000 0.00008 0.00009 2.86122 R3 2.48783 -0.00001 0.00001 -0.00002 -0.00001 2.48781 R4 2.03483 0.00000 0.00000 0.00000 0.00000 2.03483 R5 2.48783 -0.00001 0.00001 -0.00002 -0.00001 2.48781 R6 2.86114 0.00003 0.00000 0.00008 0.00009 2.86122 R7 2.05367 -0.00001 0.00000 -0.00005 -0.00004 2.05363 R8 2.05364 0.00000 0.00000 0.00001 0.00001 2.05365 R9 2.90042 -0.00002 0.00000 -0.00006 -0.00006 2.90036 R10 2.02845 0.00000 0.00000 0.00000 0.00000 2.02845 R11 2.02677 -0.00001 0.00000 -0.00001 -0.00001 2.02676 R12 2.02677 -0.00001 0.00000 -0.00001 -0.00001 2.02676 R13 2.02845 0.00000 0.00000 0.00000 0.00000 2.02845 R14 2.05367 -0.00001 0.00000 -0.00005 -0.00004 2.05363 R15 2.05364 0.00000 0.00000 0.00001 0.00001 2.05365 A1 1.99193 -0.00001 0.00003 -0.00007 -0.00004 1.99188 A2 2.07289 -0.00001 -0.00001 -0.00001 -0.00003 2.07286 A3 2.21837 0.00002 -0.00002 0.00008 0.00007 2.21844 A4 2.07289 -0.00001 -0.00001 -0.00001 -0.00003 2.07286 A5 1.99193 -0.00001 0.00003 -0.00007 -0.00004 1.99188 A6 2.21837 0.00002 -0.00002 0.00008 0.00007 2.21844 A7 1.89022 -0.00002 0.00000 -0.00014 -0.00014 1.89008 A8 1.88999 0.00001 0.00002 0.00011 0.00013 1.89012 A9 2.00334 0.00002 0.00000 0.00004 0.00004 2.00338 A10 1.86196 0.00000 -0.00002 0.00000 -0.00003 1.86193 A11 1.90658 0.00000 -0.00001 -0.00002 -0.00003 1.90656 A12 1.90658 -0.00001 0.00000 0.00001 0.00001 1.90659 A13 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A14 2.14521 -0.00001 0.00000 -0.00006 -0.00006 2.14515 A15 2.02373 0.00001 0.00000 0.00006 0.00006 2.02378 A16 2.14521 -0.00001 0.00000 -0.00006 -0.00006 2.14515 A17 2.11425 0.00000 0.00000 0.00000 0.00000 2.11425 A18 2.02373 0.00001 0.00000 0.00006 0.00006 2.02378 A19 2.00334 0.00002 0.00000 0.00004 0.00004 2.00338 A20 1.89022 -0.00002 0.00000 -0.00014 -0.00014 1.89008 A21 1.88999 0.00001 0.00002 0.00011 0.00013 1.89012 A22 1.90658 0.00000 -0.00001 -0.00002 -0.00003 1.90656 A23 1.90658 -0.00001 0.00000 0.00001 0.00001 1.90659 A24 1.86196 0.00000 -0.00002 0.00000 -0.00003 1.86193 D1 -1.00670 0.00000 0.00002 0.00037 0.00038 -1.00632 D2 1.00610 0.00000 0.00001 0.00034 0.00035 1.00645 D3 3.14120 0.00000 0.00003 0.00047 0.00049 -3.14149 D4 2.13477 0.00000 0.00005 0.00054 0.00059 2.13536 D5 -2.13561 0.00000 0.00004 0.00052 0.00056 -2.13505 D6 -0.00052 0.00000 0.00006 0.00064 0.00070 0.00019 D7 -0.00006 0.00000 0.00001 0.00012 0.00013 0.00007 D8 -3.14143 -0.00001 0.00003 -0.00025 -0.00022 3.14154 D9 -3.14153 0.00000 -0.00002 -0.00006 -0.00008 3.14157 D10 0.00029 -0.00001 -0.00001 -0.00043 -0.00044 -0.00015 D11 3.14143 0.00001 -0.00003 0.00025 0.00022 -3.14154 D12 0.00006 0.00000 -0.00001 -0.00012 -0.00013 -0.00007 D13 -0.00029 0.00001 0.00001 0.00043 0.00044 0.00015 D14 3.14153 0.00000 0.00002 0.00006 0.00008 -3.14157 D15 -3.14120 0.00000 -0.00003 -0.00047 -0.00049 3.14149 D16 1.00670 0.00000 -0.00002 -0.00037 -0.00038 1.00632 D17 -1.00610 0.00000 -0.00001 -0.00034 -0.00035 -1.00645 D18 0.00052 0.00000 -0.00006 -0.00064 -0.00070 -0.00019 D19 -2.13477 0.00000 -0.00005 -0.00054 -0.00059 -2.13536 D20 2.13561 0.00000 -0.00004 -0.00052 -0.00056 2.13505 D21 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D22 -1.01518 -0.00001 0.00000 -0.00017 -0.00017 -1.01535 D23 1.01549 -0.00001 -0.00003 -0.00018 -0.00021 1.01528 D24 1.01518 0.00001 0.00000 0.00017 0.00017 1.01535 D25 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D26 -1.11093 0.00000 -0.00003 -0.00001 -0.00004 -1.11096 D27 -1.01549 0.00001 0.00003 0.00018 0.00021 -1.01528 D28 1.11093 0.00000 0.00003 0.00001 0.00004 1.11096 D29 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 Item Value Threshold Converged? Maximum Force 0.000029 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000622 0.001800 YES RMS Displacement 0.000242 0.001200 YES Predicted change in Energy=-2.511601D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,5) 1.514 -DE/DX = 0.0 ! ! R3 R(1,8) 1.3165 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0768 -DE/DX = 0.0 ! ! R5 R(3,11) 1.3165 -DE/DX = 0.0 ! ! R6 R(3,14) 1.514 -DE/DX = 0.0 ! ! R7 R(5,6) 1.0868 -DE/DX = 0.0 ! ! R8 R(5,7) 1.0867 -DE/DX = 0.0 ! ! R9 R(5,14) 1.5348 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0725 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0725 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0868 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,5) 114.129 -DE/DX = 0.0 ! ! A2 A(2,1,8) 118.7678 -DE/DX = 0.0 ! ! A3 A(5,1,8) 127.1032 -DE/DX = 0.0 ! ! A4 A(4,3,11) 118.7678 -DE/DX = 0.0 ! ! A5 A(4,3,14) 114.129 -DE/DX = 0.0 ! ! A6 A(11,3,14) 127.1032 -DE/DX = 0.0 ! ! A7 A(1,5,6) 108.3018 -DE/DX = 0.0 ! ! A8 A(1,5,7) 108.2882 -DE/DX = 0.0 ! ! A9 A(1,5,14) 114.7828 -DE/DX = 0.0 ! ! A10 A(6,5,7) 106.6824 -DE/DX = 0.0 ! ! A11 A(6,5,14) 109.2391 -DE/DX = 0.0 ! ! A12 A(7,5,14) 109.2388 -DE/DX = 0.0 ! ! A13 A(1,8,9) 121.1373 -DE/DX = 0.0 ! ! A14 A(1,8,10) 122.9118 -DE/DX = 0.0 ! ! A15 A(9,8,10) 115.9509 -DE/DX = 0.0 ! ! A16 A(3,11,12) 122.9118 -DE/DX = 0.0 ! ! A17 A(3,11,13) 121.1373 -DE/DX = 0.0 ! ! A18 A(12,11,13) 115.9509 -DE/DX = 0.0 ! ! A19 A(3,14,5) 114.7828 -DE/DX = 0.0 ! ! A20 A(3,14,15) 108.3018 -DE/DX = 0.0 ! ! A21 A(3,14,16) 108.2882 -DE/DX = 0.0 ! ! A22 A(5,14,15) 109.2391 -DE/DX = 0.0 ! ! A23 A(5,14,16) 109.2388 -DE/DX = 0.0 ! ! A24 A(15,14,16) 106.6824 -DE/DX = 0.0 ! ! D1 D(2,1,5,6) -57.6799 -DE/DX = 0.0 ! ! D2 D(2,1,5,7) 57.6453 -DE/DX = 0.0 ! ! D3 D(2,1,5,14) -180.0226 -DE/DX = 0.0 ! ! D4 D(8,1,5,6) 122.3132 -DE/DX = 0.0 ! ! D5 D(8,1,5,7) -122.3616 -DE/DX = 0.0 ! ! D6 D(8,1,5,14) -0.0295 -DE/DX = 0.0 ! ! D7 D(2,1,8,9) -0.0036 -DE/DX = 0.0 ! ! D8 D(2,1,8,10) 180.0094 -DE/DX = 0.0 ! ! D9 D(5,1,8,9) 180.0036 -DE/DX = 0.0 ! ! D10 D(5,1,8,10) 0.0166 -DE/DX = 0.0 ! ! D11 D(4,3,11,12) -180.0094 -DE/DX = 0.0 ! ! D12 D(4,3,11,13) 0.0036 -DE/DX = 0.0 ! ! D13 D(14,3,11,12) -0.0166 -DE/DX = 0.0 ! ! D14 D(14,3,11,13) -180.0036 -DE/DX = 0.0 ! ! D15 D(4,3,14,5) 180.0226 -DE/DX = 0.0 ! ! D16 D(4,3,14,15) 57.6799 -DE/DX = 0.0 ! ! D17 D(4,3,14,16) -57.6453 -DE/DX = 0.0 ! ! D18 D(11,3,14,5) 0.0295 -DE/DX = 0.0 ! ! D19 D(11,3,14,15) -122.3132 -DE/DX = 0.0 ! ! D20 D(11,3,14,16) 122.3616 -DE/DX = 0.0 ! ! D21 D(1,5,14,3) 180.0 -DE/DX = 0.0 ! ! D22 D(1,5,14,15) -58.1654 -DE/DX = 0.0 ! ! D23 D(1,5,14,16) 58.1832 -DE/DX = 0.0 ! ! D24 D(6,5,14,3) 58.1654 -DE/DX = 0.0 ! ! D25 D(6,5,14,15) 180.0 -DE/DX = 0.0 ! ! D26 D(6,5,14,16) -63.6514 -DE/DX = 0.0 ! ! D27 D(7,5,14,3) -58.1832 -DE/DX = 0.0 ! ! D28 D(7,5,14,15) 63.6514 -DE/DX = 0.0 ! ! D29 D(7,5,14,16) 180.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.242103 -2.562045 0.313303 2 1 0 -0.663229 -2.744399 0.867008 3 6 0 3.560260 -4.566673 -0.313415 4 1 0 4.465592 -4.384319 -0.867120 5 6 0 1.253003 -3.686407 0.392245 6 1 0 1.494039 -3.855792 1.438309 7 1 0 0.780825 -4.595596 0.029723 8 6 0 0.365181 -1.428112 -0.344134 9 1 0 -0.417030 -0.693090 -0.334295 10 1 0 1.236997 -1.178068 -0.916596 11 6 0 3.437182 -5.700606 0.344023 12 1 0 2.565365 -5.950650 0.916484 13 1 0 4.219393 -6.435628 0.334184 14 6 0 2.549359 -3.442311 -0.392357 15 1 0 2.308324 -3.272926 -1.438421 16 1 0 3.021538 -2.533122 -0.029835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076786 0.000000 3 C 3.927018 4.748888 0.000000 4 H 4.748888 5.656972 1.076786 0.000000 5 C 1.514048 2.187401 2.568318 3.520483 0.000000 6 H 2.122914 2.493067 2.800564 3.797956 1.086756 7 H 2.122726 2.492642 2.800685 3.798220 1.086738 8 C 1.316502 2.063275 4.478844 5.081933 2.535820 9 H 2.084906 2.389899 5.551929 6.144027 3.503829 10 H 2.101870 3.040641 4.152592 4.550419 2.829326 11 C 4.478844 5.081933 1.316502 2.063275 2.971525 12 H 4.152592 4.550419 2.101870 3.040641 2.669067 13 H 5.551929 6.144027 2.084906 2.389899 4.044880 14 C 2.568318 3.520483 1.514048 2.187401 1.534836 15 H 2.800564 3.797956 2.122914 2.493067 2.153138 16 H 2.800685 3.798220 2.122726 2.492642 2.153121 6 7 8 9 10 6 H 0.000000 7 H 1.743588 0.000000 8 C 3.216373 3.216440 0.000000 9 H 4.098414 4.098404 1.073409 0.000000 10 H 3.575172 3.575347 1.072519 1.819363 0.000000 11 C 2.894237 2.894144 5.307067 6.355335 5.184913 12 H 2.410077 2.409793 5.184913 6.172606 5.282261 13 H 3.911803 3.911798 6.355335 7.410805 6.172606 14 C 2.153138 2.153121 2.971525 4.044880 2.669067 15 H 3.046041 2.497630 2.894237 3.911803 2.410077 16 H 2.497630 3.046004 2.894144 3.911798 2.409793 11 12 13 14 15 11 C 0.000000 12 H 1.072519 0.000000 13 H 1.073409 1.819363 0.000000 14 C 2.535820 2.829326 3.503829 0.000000 15 H 3.216373 3.575172 4.098414 1.086756 0.000000 16 H 3.216440 3.575347 4.098404 1.086738 1.743588 16 16 H 0.000000 Stoichiometry C6H10 Framework group CI[X(C6H10)] Deg. of freedom 21 Full point group CI NOp 2 Largest Abelian subgroup CI NOp 2 Largest concise Abelian subgroup CI NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.659078 1.002314 0.313359 2 1 0 -2.564410 0.819960 0.867064 3 6 0 1.659078 -1.002314 -0.313359 4 1 0 2.564410 -0.819960 -0.867064 5 6 0 -0.648178 -0.122048 0.392301 6 1 0 -0.407143 -0.291433 1.438365 7 1 0 -1.120357 -1.031237 0.029779 8 6 0 -1.536001 2.136247 -0.344079 9 1 0 -2.318211 2.871269 -0.334240 10 1 0 -0.664184 2.386291 -0.916540 11 6 0 1.536001 -2.136247 0.344079 12 1 0 0.664184 -2.386291 0.916540 13 1 0 2.318211 -2.871269 0.334240 14 6 0 0.648178 0.122048 -0.392301 15 1 0 0.407143 0.291433 -1.438365 16 1 0 1.120357 1.031237 -0.029779 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3607223 1.6765270 1.4872794 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AG) (AG) (AU) Virtual (AU) (AG) (AG) (AU) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) (AU) (AG) (AG) (AU) (AG) (AG) (AU) (AG) (AU) (AG) (AU) (AG) (AU) The electronic state is 1-AG. Alpha occ. eigenvalues -- -11.17447 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97102 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57907 -0.57493 -0.51287 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35810 Alpha virt. eigenvalues -- 0.19331 0.19658 0.27680 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36337 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40715 0.40768 0.52213 0.52841 Alpha virt. eigenvalues -- 0.58770 0.63456 0.89157 0.89317 0.92652 Alpha virt. eigenvalues -- 0.95012 0.98938 0.99537 1.06352 1.08501 Alpha virt. eigenvalues -- 1.08903 1.09258 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19935 1.26696 1.27502 1.32667 1.34244 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39912 1.43163 1.46120 Alpha virt. eigenvalues -- 1.48546 1.51033 1.51827 1.63339 1.65239 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00390 2.02909 2.21539 Alpha virt. eigenvalues -- 2.71092 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232708 0.404362 0.003224 -0.000038 0.277180 -0.048070 2 H 0.404362 0.462449 -0.000038 0.000000 -0.042500 -0.000713 3 C 0.003224 -0.000038 5.232708 0.404362 -0.068936 -0.000248 4 H -0.000038 0.000000 0.404362 0.462449 0.002377 -0.000004 5 C 0.277180 -0.042500 -0.068936 0.002377 5.433086 0.384248 6 H -0.048070 -0.000713 -0.000248 -0.000004 0.384248 0.508598 7 H -0.048105 -0.000716 -0.000254 -0.000004 0.384245 -0.029540 8 C 0.547293 -0.044725 0.000026 0.000003 -0.070136 0.000961 9 H -0.051211 -0.002737 0.000000 0.000000 0.002532 -0.000051 10 H -0.051199 0.002246 0.000024 0.000004 -0.002792 0.000052 11 C 0.000026 0.000003 0.547293 -0.044725 -0.005784 0.000898 12 H 0.000024 0.000004 -0.051199 0.002246 0.000770 0.000414 13 H 0.000000 0.000000 -0.051211 -0.002737 0.000057 -0.000017 14 C -0.068936 0.002377 0.277180 -0.042500 0.253812 -0.043989 15 H -0.000248 -0.000004 -0.048070 -0.000713 -0.043989 0.003388 16 H -0.000254 -0.000004 -0.048105 -0.000716 -0.043991 -0.002966 7 8 9 10 11 12 1 C -0.048105 0.547293 -0.051211 -0.051199 0.000026 0.000024 2 H -0.000716 -0.044725 -0.002737 0.002246 0.000003 0.000004 3 C -0.000254 0.000026 0.000000 0.000024 0.547293 -0.051199 4 H -0.000004 0.000003 0.000000 0.000004 -0.044725 0.002246 5 C 0.384245 -0.070136 0.002532 -0.002792 -0.005784 0.000770 6 H -0.029540 0.000961 -0.000051 0.000052 0.000898 0.000414 7 H 0.508651 0.000966 -0.000051 0.000052 0.000897 0.000415 8 C 0.000966 5.208949 0.397386 0.399104 -0.000006 -0.000001 9 H -0.000051 0.397386 0.465059 -0.022289 0.000000 0.000000 10 H 0.000052 0.399104 -0.022289 0.465837 -0.000001 0.000000 11 C 0.000897 -0.000006 0.000000 -0.000001 5.208949 0.399104 12 H 0.000415 -0.000001 0.000000 0.000000 0.399104 0.465837 13 H -0.000017 0.000000 0.000000 0.000000 0.397386 -0.022289 14 C -0.043991 -0.005784 0.000057 0.000770 -0.070136 -0.002792 15 H -0.002966 0.000898 -0.000017 0.000414 0.000961 0.000052 16 H 0.003389 0.000897 -0.000017 0.000415 0.000966 0.000052 13 14 15 16 1 C 0.000000 -0.068936 -0.000248 -0.000254 2 H 0.000000 0.002377 -0.000004 -0.000004 3 C -0.051211 0.277180 -0.048070 -0.048105 4 H -0.002737 -0.042500 -0.000713 -0.000716 5 C 0.000057 0.253812 -0.043989 -0.043991 6 H -0.000017 -0.043989 0.003388 -0.002966 7 H -0.000017 -0.043991 -0.002966 0.003389 8 C 0.000000 -0.005784 0.000898 0.000897 9 H 0.000000 0.000057 -0.000017 -0.000017 10 H 0.000000 0.000770 0.000414 0.000415 11 C 0.397386 -0.070136 0.000961 0.000966 12 H -0.022289 -0.002792 0.000052 0.000052 13 H 0.465059 0.002532 -0.000051 -0.000051 14 C 0.002532 5.433086 0.384248 0.384245 15 H -0.000051 0.384248 0.508598 -0.029540 16 H -0.000051 0.384245 -0.029540 0.508651 Mulliken atomic charges: 1 1 C -0.196755 2 H 0.219997 3 C -0.196755 4 H 0.219997 5 C -0.460180 6 H 0.227038 7 H 0.227029 8 C -0.435830 9 H 0.211339 10 H 0.207362 11 C -0.435830 12 H 0.207362 13 H 0.211339 14 C -0.460180 15 H 0.227038 16 H 0.227029 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023242 3 C 0.023242 5 C -0.006113 8 C -0.017129 11 C -0.017129 14 C -0.006113 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.0768 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -37.8464 YY= -38.6377 ZZ= -40.1773 XY= 0.0468 XZ= -2.3331 YZ= -2.0057 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 1.0408 YY= 0.2494 ZZ= -1.2902 XY= 0.0468 XZ= -2.3331 YZ= -2.0057 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -488.6433 YYYY= -515.7627 ZZZZ= -95.8726 XXXY= 178.3036 XXXZ= -6.3045 YYYX= 176.3189 YYYZ= 7.8143 ZZZX= 10.2976 ZZZY= 26.8008 XXYY= -154.6926 XXZZ= -105.5330 YYZZ= -109.9723 XXYZ= 13.1894 YYXZ= 10.3513 ZZXY= 71.0297 N-N= 2.171878656522D+02 E-N=-9.725218625073D+02 KE= 2.312755286701D+02 Symmetry AG KE= 1.171472034105D+02 Symmetry AU KE= 1.141283252596D+02 1|1|UNPC-CH-LAPTOP-10|FOpt|RHF|3-21G|C6H10|CSY07|12-Feb-2010|0||# opt hf/3-21g geom=connectivity||1st opt||0,1|C,0.2421032497,-2.5620447126, 0.3133030093|H,-0.6632287431,-2.7443992686,0.8670081442|C,3.5602596667 ,-4.566673358,-0.3134146986|H,4.4655916596,-4.384318802,-0.8671198336| C,1.253003495,-3.6864069059,0.3922450735|H,1.4940388849,-3.8557920405, 1.4383090452|H,0.7808247505,-4.5955956198,0.029723186|C,0.365180752,-1 .4281116713,-0.3441344989|H,-0.4170297316,-0.6930897868,-0.3342954853| H,1.2369974236,-1.1780680699,-0.9165955771|C,3.4371821644,-5.700606399 3,0.3440228095|H,2.5653654928,-5.9506500007,0.9164838877|H,4.219392648 ,-6.4356282838,0.334183796|C,2.5493594215,-3.4423111647,-0.3923567628| H,2.3083240315,-3.2729260301,-1.4384207346|H,3.0215381659,-2.533122450 8,-0.0298348754||Version=IA32W-G09RevA.02|State=1-AG|HF=-231.6890706|R MSD=2.620e-009|RMSF=1.378e-005|Dipole=0.,0.,0.|Quadrupole=0.7737921,0. 1854361,-0.9592282,0.0348108,-1.7345899,-1.4911518|PG=CI [X(C6H10)]||@ There ain't no surer way to find out whether you like people or hate them than to travel with them. -- Mark Twain Job cpu time: 0 days 0 hours 1 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 12 15:46:21 2010.