Entering Link 1 = C:\G09W\l1.exe PID= 5856. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Feb-2013 ****************************************** %chk=\\ic.ac.uk\homes\lkb110\COMPUTATIONAL LABS (M. BEARPARK)\anti3_opt_321G_mon .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; ------------------ anti3_opt_321G_mon ------------------ Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -0.73437 0.28024 0.05721 H -0.14329 0.74537 0.81825 H -1.77206 0.39501 0.29156 C -0.38774 -1.21836 -0.01783 C 0.6 -1.64495 -0.84182 H -0.92677 -1.92278 0.58062 H 0.84084 -2.68619 -0.89396 H 1.13902 -0.94053 -1.44027 C -0.43821 0.94424 -1.30036 H -1.02929 0.47911 -2.0614 H 0.59948 0.82947 -1.53471 C -0.78484 2.44284 -1.22532 C -1.77258 2.86943 -0.40132 H -0.24581 3.14727 -1.82376 H -2.01341 3.91067 -0.34918 H -2.31161 2.16501 0.19712 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.3552 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(5,7) 1.07 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A8 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A9 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A10 A(4,5,7) 120.0 estimate D2E/DX2 ! ! A11 A(4,5,8) 120.0 estimate D2E/DX2 ! ! A12 A(7,5,8) 120.0 estimate D2E/DX2 ! ! A13 A(1,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(1,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(1,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -90.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 90.0 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 150.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -30.0 estimate D2E/DX2 ! ! D5 D(9,1,4,5) 30.0 estimate D2E/DX2 ! ! D6 D(9,1,4,6) -150.0 estimate D2E/DX2 ! ! D7 D(2,1,9,10) 180.0 estimate D2E/DX2 ! ! D8 D(2,1,9,11) 60.0 estimate D2E/DX2 ! ! D9 D(2,1,9,12) -60.0 estimate D2E/DX2 ! ! D10 D(3,1,9,10) -60.0 estimate D2E/DX2 ! ! D11 D(3,1,9,11) 180.0 estimate D2E/DX2 ! ! D12 D(3,1,9,12) 60.0 estimate D2E/DX2 ! ! D13 D(4,1,9,10) 60.0 estimate D2E/DX2 ! ! D14 D(4,1,9,11) -60.0 estimate D2E/DX2 ! ! D15 D(4,1,9,12) 180.0 estimate D2E/DX2 ! ! D16 D(1,4,5,7) 179.9999 estimate D2E/DX2 ! ! D17 D(1,4,5,8) -0.0002 estimate D2E/DX2 ! ! D18 D(6,4,5,7) -0.0001 estimate D2E/DX2 ! ! D19 D(6,4,5,8) 179.9998 estimate D2E/DX2 ! ! D20 D(1,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(1,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 90.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -90.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -150.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 30.0 estimate D2E/DX2 ! ! D26 D(9,12,13,15) 179.9999 estimate D2E/DX2 ! ! D27 D(9,12,13,16) -0.0002 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0001 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9998 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 -0.734370 0.280244 0.057214 2 1 0 -0.143289 0.745372 0.818252 3 1 0 -1.772064 0.395008 0.291563 4 6 0 -0.387740 -1.218361 -0.017827 5 6 0 0.599996 -1.644952 -0.841820 6 1 0 -0.926769 -1.922784 0.580619 7 1 0 0.840837 -2.686191 -0.893957 8 1 0 1.139022 -0.940530 -1.440268 9 6 0 -0.438210 0.944238 -1.300357 10 1 0 -1.029291 0.479110 -2.061395 11 1 0 0.599485 0.829475 -1.534706 12 6 0 -0.784839 2.442843 -1.225316 13 6 0 -1.772576 2.869435 -0.401324 14 1 0 -0.245811 3.147266 -1.823762 15 1 0 -2.013414 3.910673 -0.349183 16 1 0 -2.311606 2.165012 0.197120 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 C 2.509019 3.003658 3.327561 1.355200 0.000000 6 H 2.272510 2.790944 2.483995 1.070000 2.105120 7 H 3.490808 3.959266 4.210285 2.105120 1.070000 8 H 2.691159 3.096369 3.641061 2.105120 1.070000 9 C 1.540000 2.148263 2.148263 2.514809 2.827019 10 H 2.148263 3.024610 2.468846 2.732978 2.941697 11 H 2.148263 2.468846 3.024610 2.732978 2.569607 12 C 2.514809 2.732978 2.732978 3.875582 4.333003 13 C 2.827019 2.941697 2.569607 4.333003 5.118869 14 H 3.463607 3.572092 3.791962 4.726546 4.964368 15 H 3.870546 3.857383 3.581719 5.390696 6.159349 16 H 2.461625 2.665105 1.852819 3.898034 4.906388 6 7 8 9 10 6 H 0.000000 7 H 2.425200 0.000000 8 H 3.052261 1.853294 0.000000 9 C 3.463607 3.870547 2.461623 0.000000 10 H 3.572092 3.857385 2.665100 1.070000 0.000000 11 H 3.791962 3.581719 1.852818 1.070000 1.747303 12 C 4.726546 5.390697 3.898033 1.540000 2.148263 13 C 4.964368 6.159349 4.906387 2.509019 3.003658 14 H 5.652446 6.006210 4.333002 2.272510 2.790944 15 H 6.006209 7.208477 5.887486 3.490808 3.959267 16 H 4.333003 5.887488 4.922628 2.691159 3.096367 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.327561 1.355200 0.000000 14 H 2.483995 1.070000 2.105120 0.000000 15 H 4.210284 2.105120 1.070000 2.425200 0.000000 16 H 3.641062 2.105120 1.070000 3.052261 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.299528 -0.683281 -0.190551 2 1 0 -0.112403 -0.878535 -1.225809 3 1 0 0.152538 -1.449265 0.404265 4 6 0 -1.818542 -0.666381 0.062258 5 6 0 -2.510980 0.493317 -0.048179 6 1 0 -2.327245 -1.570279 0.325106 7 1 0 -3.566399 0.505060 0.127471 8 1 0 -2.002277 1.397217 -0.311024 9 6 0 0.299528 0.683281 0.190550 10 1 0 0.112403 0.878535 1.225809 11 1 0 -0.152538 1.449265 -0.404265 12 6 0 1.818542 0.666381 -0.062258 13 6 0 2.510980 -0.493317 0.048179 14 1 0 2.327245 1.570279 -0.325106 15 1 0 3.566399 -0.505061 -0.127475 16 1 0 2.002278 -1.397215 0.311031 --------------------------------------------------------------------- Rotational constants (GHZ): 10.5928242 1.7897475 1.5769384 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7804055813 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 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=4687320. SCF Done: E(RHF) = -231.672012853 A.U. after 11 cycles Convg = 0.7434D-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 5.452295 0.384137 0.386985 0.271531 -0.084467 -0.031331 2 H 0.384137 0.480142 -0.025137 -0.040941 -0.000801 0.000654 3 H 0.386985 -0.025137 0.506657 -0.046781 0.002855 -0.001532 4 C 0.271531 -0.040941 -0.046781 5.281435 0.532959 0.402571 5 C -0.084467 -0.000801 0.002855 0.532959 5.243853 -0.040149 6 H -0.031331 0.000654 -0.001532 0.402571 -0.040149 0.443615 7 H 0.002525 -0.000063 -0.000041 -0.048944 0.394558 -0.001491 8 H -0.002004 0.000194 0.000042 -0.054061 0.400174 0.001881 9 C 0.257024 -0.045537 -0.042030 -0.077296 -0.016136 0.002067 10 H -0.045537 0.003114 -0.002147 0.001499 0.001714 0.000006 11 H -0.042030 -0.002147 0.003246 -0.003370 -0.002845 -0.000006 12 C -0.077296 0.001499 -0.003370 0.005152 0.000196 -0.000036 13 C -0.016136 0.001714 -0.002845 0.000196 -0.000024 0.000003 14 H 0.002067 0.000006 -0.000006 -0.000036 0.000003 0.000000 15 H 0.000225 -0.000046 0.000044 -0.000001 0.000000 0.000000 16 H -0.001767 -0.000079 0.001542 0.000117 -0.000005 0.000001 7 8 9 10 11 12 1 C 0.002525 -0.002004 0.257024 -0.045537 -0.042030 -0.077296 2 H -0.000063 0.000194 -0.045537 0.003114 -0.002147 0.001499 3 H -0.000041 0.000042 -0.042030 -0.002147 0.003246 -0.003370 4 C -0.048944 -0.054061 -0.077296 0.001499 -0.003370 0.005152 5 C 0.394558 0.400174 -0.016136 0.001714 -0.002845 0.000196 6 H -0.001491 0.001881 0.002067 0.000006 -0.000006 -0.000036 7 H 0.459914 -0.018800 0.000225 -0.000046 0.000044 -0.000001 8 H -0.018800 0.462305 -0.001767 -0.000079 0.001542 0.000117 9 C 0.000225 -0.001767 5.452296 0.384137 0.386985 0.271531 10 H -0.000046 -0.000079 0.384137 0.480142 -0.025137 -0.040941 11 H 0.000044 0.001542 0.386985 -0.025137 0.506657 -0.046781 12 C -0.000001 0.000117 0.271531 -0.040941 -0.046781 5.281435 13 C 0.000000 -0.000005 -0.084467 -0.000801 0.002855 0.532959 14 H 0.000000 0.000001 -0.031331 0.000654 -0.001532 0.402571 15 H 0.000000 0.000000 0.002525 -0.000063 -0.000041 -0.048944 16 H 0.000000 0.000000 -0.002004 0.000194 0.000042 -0.054061 13 14 15 16 1 C -0.016136 0.002067 0.000225 -0.001767 2 H 0.001714 0.000006 -0.000046 -0.000079 3 H -0.002845 -0.000006 0.000044 0.001542 4 C 0.000196 -0.000036 -0.000001 0.000117 5 C -0.000024 0.000003 0.000000 -0.000005 6 H 0.000003 0.000000 0.000000 0.000001 7 H 0.000000 0.000000 0.000000 0.000000 8 H -0.000005 0.000001 0.000000 0.000000 9 C -0.084467 -0.031331 0.002525 -0.002004 10 H -0.000801 0.000654 -0.000063 0.000194 11 H 0.002855 -0.001532 -0.000041 0.000042 12 C 0.532959 0.402571 -0.048944 -0.054061 13 C 5.243853 -0.040149 0.394558 0.400174 14 H -0.040149 0.443615 -0.001491 0.001881 15 H 0.394558 -0.001491 0.459914 -0.018800 16 H 0.400174 0.001881 -0.018800 0.462305 Mulliken atomic charges: 1 1 C -0.456221 2 H 0.243292 3 H 0.222517 4 C -0.224032 5 C -0.431884 6 H 0.223747 7 H 0.212120 8 H 0.210461 9 C -0.456221 10 H 0.243292 11 H 0.222517 12 C -0.224032 13 C -0.431884 14 H 0.223747 15 H 0.212120 16 H 0.210461 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.009588 4 C -0.000285 5 C -0.009303 9 C 0.009588 12 C -0.000285 13 C -0.009303 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= -789.7800 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= 2.187804055813D+02 E-N=-9.756577971357D+02 KE= 2.311653272591D+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 0.005682847 -0.031070719 -0.014080137 2 1 0.002700173 0.005627993 0.008389276 3 1 -0.005002479 -0.002941059 0.004006605 4 6 0.038400263 0.001182751 -0.033365829 5 6 -0.038302111 0.006731180 0.034539851 6 1 -0.002181502 0.000343265 0.003112031 7 1 0.004154384 -0.000880527 -0.002872097 8 1 0.003977370 -0.009307075 -0.001422761 9 6 -0.005683005 0.031070704 0.014079997 10 1 -0.002700170 -0.005628035 -0.008389287 11 1 0.005002486 0.002941098 -0.004006596 12 6 -0.038400230 -0.001182734 0.033365848 13 6 0.038301945 -0.006731202 -0.034540041 14 1 0.002181668 -0.000343235 -0.003111844 15 1 -0.004154499 0.000880510 0.002871971 16 1 -0.003977141 0.009307086 0.001423013 ------------------------------------------------------------------- Cartesian Forces: Max 0.038400263 RMS 0.016826238 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.039291278 RMS 0.012831710 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. ITU= 0 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 0.53930 RFO step: Lambda=-3.84894197D-02 EMin= 2.36824101D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.824 Iteration 1 RMS(Cart)= 0.16679805 RMS(Int)= 0.00530843 Iteration 2 RMS(Cart)= 0.00695374 RMS(Int)= 0.00053280 Iteration 3 RMS(Cart)= 0.00003130 RMS(Int)= 0.00053256 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00053256 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00990 0.00000 0.01987 0.01987 2.04187 R2 2.02201 0.00541 0.00000 0.01086 0.01086 2.03286 R3 2.91018 0.00324 0.00000 0.00825 0.00825 2.91843 R4 2.91018 0.00976 0.00000 0.02485 0.02485 2.93503 R5 2.56096 -0.03929 0.00000 -0.05603 -0.05603 2.50493 R6 2.02201 0.00261 0.00000 0.00524 0.00524 2.02725 R7 2.02201 0.00193 0.00000 0.00387 0.00387 2.02588 R8 2.02201 -0.00333 0.00000 -0.00667 -0.00667 2.01533 R9 2.02201 0.00990 0.00000 0.01987 0.01987 2.04187 R10 2.02201 0.00541 0.00000 0.01086 0.01086 2.03286 R11 2.91018 0.00324 0.00000 0.00825 0.00825 2.91843 R12 2.56096 -0.03929 0.00000 -0.05603 -0.05603 2.50493 R13 2.02201 0.00261 0.00000 0.00524 0.00524 2.02725 R14 2.02201 0.00193 0.00000 0.00387 0.00387 2.02588 R15 2.02201 -0.00333 0.00000 -0.00667 -0.00667 2.01533 A1 1.91063 0.00286 0.00000 -0.01744 -0.01855 1.89208 A2 1.91063 -0.00783 0.00000 -0.01350 -0.01507 1.89556 A3 1.91063 -0.00795 0.00000 -0.01406 -0.01509 1.89554 A4 1.91063 -0.01325 0.00000 -0.05191 -0.05231 1.85832 A5 1.91063 -0.00607 0.00000 -0.01387 -0.01290 1.89774 A6 1.91063 0.03223 0.00000 0.11078 0.11039 2.02102 A7 2.09440 0.03749 0.00000 0.11951 0.11945 2.21384 A8 2.09440 -0.02141 0.00000 -0.07082 -0.07088 2.02352 A9 2.09440 -0.01608 0.00000 -0.04869 -0.04875 2.04565 A10 2.09440 -0.00015 0.00000 -0.00060 -0.00062 2.09377 A11 2.09440 0.00983 0.00000 0.04080 0.04078 2.13518 A12 2.09440 -0.00968 0.00000 -0.04020 -0.04021 2.05418 A13 1.91063 -0.00795 0.00000 -0.01406 -0.01509 1.89554 A14 1.91063 -0.00607 0.00000 -0.01387 -0.01290 1.89774 A15 1.91063 0.03223 0.00000 0.11078 0.11039 2.02102 A16 1.91063 0.00286 0.00000 -0.01744 -0.01855 1.89208 A17 1.91063 -0.00783 0.00000 -0.01350 -0.01507 1.89556 A18 1.91063 -0.01325 0.00000 -0.05191 -0.05231 1.85832 A19 2.09440 0.03749 0.00000 0.11951 0.11945 2.21384 A20 2.09440 -0.02141 0.00000 -0.07082 -0.07088 2.02352 A21 2.09440 -0.01608 0.00000 -0.04869 -0.04875 2.04565 A22 2.09440 -0.00015 0.00000 -0.00060 -0.00062 2.09377 A23 2.09440 0.00983 0.00000 0.04080 0.04078 2.13518 A24 2.09440 -0.00968 0.00000 -0.04020 -0.04021 2.05418 D1 -1.57080 -0.00366 0.00000 -0.01267 -0.01247 -1.58327 D2 1.57080 -0.00496 0.00000 -0.03388 -0.03359 1.53721 D3 2.61799 0.00575 0.00000 0.04875 0.04769 2.66568 D4 -0.52360 0.00444 0.00000 0.02754 0.02657 -0.49703 D5 0.52360 0.00155 0.00000 0.02968 0.03040 0.55400 D6 -2.61799 0.00025 0.00000 0.00847 0.00928 -2.60871 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.04720 0.00508 0.00000 0.03846 0.03883 1.08603 D9 -1.04720 0.00529 0.00000 0.04269 0.04288 -1.00431 D10 -1.04720 -0.00508 0.00000 -0.03846 -0.03883 -1.08603 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.04720 0.00021 0.00000 0.00423 0.00405 1.05125 D13 1.04720 -0.00529 0.00000 -0.04269 -0.04288 1.00431 D14 -1.04720 -0.00021 0.00000 -0.00423 -0.00405 -1.05125 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 3.14159 -0.00113 0.00000 -0.01662 -0.01669 3.12490 D17 0.00000 -0.00021 0.00000 -0.00498 -0.00505 -0.00506 D18 0.00000 0.00018 0.00000 0.00459 0.00466 0.00466 D19 3.14159 0.00110 0.00000 0.01623 0.01630 -3.12530 D20 -0.52360 -0.00155 0.00000 -0.02968 -0.03040 -0.55400 D21 2.61799 -0.00025 0.00000 -0.00847 -0.00928 2.60871 D22 1.57080 0.00366 0.00000 0.01267 0.01247 1.58327 D23 -1.57080 0.00496 0.00000 0.03388 0.03359 -1.53721 D24 -2.61799 -0.00575 0.00000 -0.04875 -0.04769 -2.66568 D25 0.52360 -0.00444 0.00000 -0.02754 -0.02657 0.49703 D26 3.14159 0.00113 0.00000 0.01662 0.01669 -3.12490 D27 0.00000 0.00021 0.00000 0.00499 0.00506 0.00505 D28 0.00000 -0.00018 0.00000 -0.00459 -0.00466 -0.00466 D29 3.14159 -0.00110 0.00000 -0.01623 -0.01630 3.12529 Item Value Threshold Converged? Maximum Force 0.039291 0.000450 NO RMS Force 0.012832 0.000300 NO Maximum Displacement 0.535607 0.001800 NO RMS Displacement 0.165823 0.001200 NO Predicted change in Energy=-2.072801D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.686021 0.193517 0.024799 2 1 0 -0.115132 0.648156 0.821603 3 1 0 -1.726838 0.218621 0.295534 4 6 0 -0.294805 -1.297261 -0.073137 5 6 0 0.664895 -1.819525 -0.823673 6 1 0 -0.852154 -1.970503 0.548917 7 1 0 0.852846 -2.874577 -0.794857 8 1 0 1.278519 -1.223961 -1.460952 9 6 0 -0.486559 1.030965 -1.267942 10 1 0 -1.057448 0.576326 -2.064746 11 1 0 0.554258 1.005862 -1.538678 12 6 0 -0.877775 2.521744 -1.170006 13 6 0 -1.837475 3.044007 -0.419470 14 1 0 -0.320426 3.194986 -1.792060 15 1 0 -2.025424 4.099060 -0.448284 16 1 0 -2.451101 2.448442 0.217806 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080512 0.000000 3 H 1.075745 1.748955 0.000000 4 C 1.544365 2.148835 2.117672 0.000000 5 C 2.568505 3.066729 3.335724 1.325552 0.000000 6 H 2.232775 2.734033 2.370978 1.072774 2.051399 7 H 3.528902 3.994944 4.172721 2.079882 1.072050 8 H 2.841851 3.264528 3.768084 2.099226 1.066468 9 C 1.553152 2.156548 2.154682 2.623922 3.106206 10 H 2.156548 3.037125 2.479307 2.838743 3.201067 11 H 2.154682 2.479307 3.031086 2.858862 2.916553 12 C 2.623922 2.838742 2.858862 4.015940 4.620215 13 C 3.106205 3.201066 2.916552 4.620215 5.484449 14 H 3.527527 3.655095 3.898050 4.809951 5.201341 15 H 4.155848 4.143738 3.962351 5.679442 6.512172 16 H 2.870095 3.010374 2.345783 4.331807 5.386061 6 7 8 9 10 6 H 0.000000 7 H 2.351617 0.000000 8 H 3.022692 1.830141 0.000000 9 C 3.527527 4.155849 2.870095 0.000000 10 H 3.655095 4.143740 3.010372 1.080512 0.000000 11 H 3.898050 3.962352 2.345784 1.075745 1.748955 12 C 4.809951 5.679442 4.331807 1.544365 2.148835 13 C 5.201340 6.512172 5.386061 2.568505 3.066729 14 H 5.696067 6.261835 4.710981 2.232775 2.734033 15 H 6.261834 7.552229 6.346344 3.528902 3.994944 16 H 4.710981 6.346344 5.496802 2.841850 3.264526 11 12 13 14 15 11 H 0.000000 12 C 2.117672 0.000000 13 C 3.335723 1.325552 0.000000 14 H 2.370978 1.072774 2.051399 0.000000 15 H 4.172720 2.079882 1.072050 2.351617 0.000000 16 H 3.768084 2.099226 1.066468 3.022692 1.830141 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.390971 -0.646304 -0.180288 2 1 0 -0.212574 -0.878323 -1.220407 3 1 0 -0.013530 -1.456664 0.418113 4 6 0 -1.915870 -0.598214 0.059363 5 6 0 -2.702352 0.464528 -0.036100 6 1 0 -2.380924 -1.531503 0.311437 7 1 0 -3.755420 0.368933 0.140536 8 1 0 -2.328917 1.429042 -0.296125 9 6 0 0.390971 0.646304 0.180288 10 1 0 0.212574 0.878323 1.220407 11 1 0 0.013530 1.456664 -0.418113 12 6 0 1.915870 0.598214 -0.059363 13 6 0 2.702352 -0.464528 0.036100 14 1 0 2.380925 1.531502 -0.311438 15 1 0 3.755420 -0.368934 -0.140539 16 1 0 2.328917 -1.429042 0.296129 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6464296 1.5667737 1.4169552 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0738452495 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683867876 A.U. after 12 cycles Convg = 0.2854D-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 0.001366787 -0.007903542 -0.005405980 2 1 -0.000337239 0.001682623 0.004008026 3 1 -0.004965069 0.002801249 0.003767080 4 6 0.009836187 0.007000162 -0.011802048 5 6 -0.012850622 0.006262172 0.010557398 6 1 -0.003553126 0.002052906 0.003064692 7 1 0.002385376 -0.000502287 -0.001888867 8 1 0.003206041 0.000974337 -0.004180311 9 6 -0.001366849 0.007903512 0.005405911 10 1 0.000337246 -0.001682622 -0.004008018 11 1 0.004965072 -0.002801257 -0.003767084 12 6 -0.009836182 -0.007000163 0.011802035 13 6 0.012850527 -0.006262179 -0.010557472 14 1 0.003553221 -0.002052883 -0.003064581 15 1 -0.002385444 0.000502269 0.001888789 16 1 -0.003205927 -0.000974297 0.004180430 ------------------------------------------------------------------- Cartesian Forces: Max 0.012850622 RMS 0.005861436 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015217323 RMS 0.004702471 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= -1.19D-02 DEPred=-2.07D-02 R= 5.72D-01 SS= 1.41D+00 RLast= 3.29D-01 DXNew= 5.0454D-01 9.8754D-01 Trust test= 5.72D-01 RLast= 3.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01228 0.01236 Eigenvalues --- 0.02681 0.02681 0.02682 0.02685 0.03676 Eigenvalues --- 0.03741 0.05246 0.05333 0.09694 0.09729 Eigenvalues --- 0.13071 0.13091 0.15322 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16109 0.21385 0.22001 Eigenvalues --- 0.22080 0.25923 0.28476 0.28519 0.36078 Eigenvalues --- 0.36789 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.43148 Eigenvalues --- 0.51371 0.53930 RFO step: Lambda=-4.47140340D-03 EMin= 2.36824101D-03 Quartic linear search produced a step of -0.14198. Iteration 1 RMS(Cart)= 0.06499796 RMS(Int)= 0.00114527 Iteration 2 RMS(Cart)= 0.00164046 RMS(Int)= 0.00008162 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00008162 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008162 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04187 0.00349 -0.00282 0.01417 0.01135 2.05322 R2 2.03286 0.00582 -0.00154 0.01665 0.01511 2.04797 R3 2.91843 -0.01522 -0.00117 -0.04253 -0.04370 2.87473 R4 2.93503 -0.00760 -0.00353 -0.01490 -0.01843 2.91660 R5 2.50493 -0.01045 0.00795 -0.03450 -0.02655 2.47838 R6 2.02725 0.00233 -0.00074 0.00696 0.00621 2.03346 R7 2.02588 0.00086 -0.00055 0.00318 0.00263 2.02851 R8 2.01533 0.00489 0.00095 0.00903 0.00998 2.02531 R9 2.04187 0.00349 -0.00282 0.01417 0.01135 2.05322 R10 2.03286 0.00582 -0.00154 0.01665 0.01511 2.04797 R11 2.91843 -0.01522 -0.00117 -0.04253 -0.04370 2.87473 R12 2.50493 -0.01045 0.00795 -0.03450 -0.02655 2.47838 R13 2.02725 0.00233 -0.00074 0.00696 0.00621 2.03346 R14 2.02588 0.00086 -0.00055 0.00318 0.00263 2.02851 R15 2.01533 0.00489 0.00095 0.00903 0.00998 2.02531 A1 1.89208 -0.00323 0.00263 -0.01770 -0.01495 1.87713 A2 1.89556 0.00358 0.00214 0.00017 0.00237 1.89793 A3 1.89554 0.00363 0.00214 0.00060 0.00275 1.89829 A4 1.85832 0.00511 0.00743 0.01609 0.02374 1.88206 A5 1.89774 0.00338 0.00183 0.01426 0.01614 1.91388 A6 2.02102 -0.01223 -0.01567 -0.01413 -0.02972 1.99130 A7 2.21384 -0.00315 -0.01696 0.02343 0.00645 2.22029 A8 2.02352 -0.00305 0.01006 -0.03887 -0.02883 1.99469 A9 2.04565 0.00620 0.00692 0.01565 0.02255 2.06819 A10 2.09377 0.00266 0.00009 0.01373 0.01376 2.10753 A11 2.13518 0.00069 -0.00579 0.01510 0.00925 2.14443 A12 2.05418 -0.00334 0.00571 -0.02864 -0.02299 2.03119 A13 1.89554 0.00363 0.00214 0.00060 0.00275 1.89829 A14 1.89774 0.00338 0.00183 0.01426 0.01614 1.91388 A15 2.02102 -0.01223 -0.01567 -0.01413 -0.02972 1.99130 A16 1.89208 -0.00323 0.00263 -0.01770 -0.01495 1.87713 A17 1.89556 0.00358 0.00214 0.00017 0.00237 1.89793 A18 1.85832 0.00511 0.00743 0.01609 0.02374 1.88206 A19 2.21384 -0.00315 -0.01696 0.02343 0.00645 2.22029 A20 2.02352 -0.00305 0.01006 -0.03887 -0.02883 1.99469 A21 2.04565 0.00620 0.00692 0.01565 0.02255 2.06819 A22 2.09377 0.00266 0.00009 0.01373 0.01376 2.10753 A23 2.13518 0.00069 -0.00579 0.01510 0.00925 2.14443 A24 2.05418 -0.00334 0.00571 -0.02864 -0.02299 2.03119 D1 -1.58327 -0.00004 0.00177 -0.08548 -0.08367 -1.66693 D2 1.53721 0.00014 0.00477 -0.07287 -0.06823 1.46898 D3 2.66568 -0.00073 -0.00677 -0.07333 -0.07994 2.58574 D4 -0.49703 -0.00055 -0.00377 -0.06072 -0.06450 -0.56154 D5 0.55400 -0.00108 -0.00432 -0.09454 -0.09879 0.45521 D6 -2.60871 -0.00090 -0.00132 -0.08193 -0.08336 -2.69207 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.08603 -0.00006 -0.00551 0.01284 0.00728 1.09331 D9 -1.00431 -0.00106 -0.00609 -0.00929 -0.01533 -1.01964 D10 -1.08603 0.00006 0.00551 -0.01284 -0.00728 -1.09331 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.05125 -0.00100 -0.00058 -0.02213 -0.02261 1.02864 D13 1.00431 0.00106 0.00609 0.00929 0.01533 1.01964 D14 -1.05125 0.00100 0.00058 0.02213 0.02261 -1.02864 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 3.12490 -0.00002 0.00237 0.00414 0.00664 3.13154 D17 -0.00506 -0.00075 0.00072 -0.01532 -0.01448 -0.01953 D18 0.00466 -0.00011 -0.00066 -0.00803 -0.00882 -0.00416 D19 -3.12530 -0.00083 -0.00231 -0.02750 -0.02994 3.12795 D20 -0.55400 0.00108 0.00432 0.09454 0.09879 -0.45521 D21 2.60871 0.00090 0.00132 0.08193 0.08336 2.69207 D22 1.58327 0.00004 -0.00177 0.08548 0.08367 1.66694 D23 -1.53721 -0.00014 -0.00477 0.07287 0.06823 -1.46898 D24 -2.66568 0.00073 0.00677 0.07333 0.07994 -2.58574 D25 0.49703 0.00055 0.00377 0.06072 0.06450 0.56154 D26 -3.12490 0.00002 -0.00237 -0.00414 -0.00664 -3.13154 D27 0.00505 0.00075 -0.00072 0.01532 0.01448 0.01953 D28 -0.00466 0.00011 0.00066 0.00803 0.00882 0.00416 D29 3.12529 0.00083 0.00231 0.02750 0.02994 -3.12795 Item Value Threshold Converged? Maximum Force 0.015217 0.000450 NO RMS Force 0.004702 0.000300 NO Maximum Displacement 0.142987 0.001800 NO RMS Displacement 0.064640 0.001200 NO Predicted change in Energy=-2.585241D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.720562 0.206274 0.020831 2 1 0 -0.190797 0.673282 0.846525 3 1 0 -1.778480 0.232904 0.254479 4 6 0 -0.299487 -1.252871 -0.067278 5 6 0 0.631957 -1.764600 -0.835774 6 1 0 -0.841707 -1.910443 0.589614 7 1 0 0.851163 -2.815036 -0.807339 8 1 0 1.205721 -1.176898 -1.524282 9 6 0 -0.452019 1.018208 -1.263975 10 1 0 -0.981783 0.551200 -2.089669 11 1 0 0.605899 0.991578 -1.497622 12 6 0 -0.873093 2.477353 -1.175865 13 6 0 -1.804537 2.989082 -0.407369 14 1 0 -0.330872 3.134926 -1.832757 15 1 0 -2.023742 4.039518 -0.435803 16 1 0 -2.378301 2.401380 0.281139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086516 0.000000 3 H 1.083739 1.750767 0.000000 4 C 1.521240 2.134693 2.120960 0.000000 5 C 2.539178 3.074138 3.314948 1.311503 0.000000 6 H 2.195149 2.676812 2.363006 1.076062 2.055404 7 H 3.504924 3.998663 4.163222 2.076546 1.073441 8 H 2.830389 3.315744 3.749264 2.096255 1.071747 9 C 1.543399 2.154396 2.163771 2.571605 3.017016 10 H 2.154396 3.043320 2.496210 2.794685 3.088582 11 H 2.163771 2.496210 3.054620 2.811256 2.834650 12 C 2.571605 2.794685 2.811256 3.933518 4.513868 13 C 3.017015 3.088582 2.834650 4.513868 5.358874 14 H 3.487786 3.641135 3.856663 4.729763 5.091794 15 H 4.074378 4.041732 3.876461 5.578373 6.395350 16 H 2.763033 2.844496 2.250063 4.218579 5.259709 6 7 8 9 10 6 H 0.000000 7 H 2.373937 0.000000 8 H 3.032920 1.822968 0.000000 9 C 3.487786 4.074378 2.763033 0.000000 10 H 3.641135 4.041733 2.844496 1.086516 0.000000 11 H 3.856663 3.876461 2.250063 1.083739 1.750767 12 C 4.729763 5.578374 4.218579 1.521240 2.134694 13 C 5.091794 6.395350 5.259709 2.539178 3.074138 14 H 5.620016 6.152295 4.587821 2.195149 2.676812 15 H 6.152294 7.442313 6.230988 3.504924 3.998664 16 H 4.587820 6.230988 5.376693 2.830389 3.315744 11 12 13 14 15 11 H 0.000000 12 C 2.120960 0.000000 13 C 3.314948 1.311503 0.000000 14 H 2.363006 1.076062 2.055404 0.000000 15 H 4.163221 2.076546 1.073441 2.373937 0.000000 16 H 3.749264 2.096255 1.071747 3.032920 1.822968 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.364893 -0.663459 -0.148980 2 1 0 -0.158887 -0.952694 -1.175831 3 1 0 0.022110 -1.444852 0.494561 4 6 0 -1.871994 -0.601201 0.048356 5 6 0 -2.639611 0.458988 -0.034128 6 1 0 -2.328306 -1.549141 0.274409 7 1 0 -3.699638 0.382212 0.116614 8 1 0 -2.258073 1.438470 -0.243142 9 6 0 0.364893 0.663459 0.148981 10 1 0 0.158887 0.952694 1.175831 11 1 0 -0.022110 1.444852 -0.494560 12 6 0 1.871994 0.601201 -0.048356 13 6 0 2.639611 -0.458988 0.034128 14 1 0 2.328306 1.549140 -0.274410 15 1 0 3.699638 -0.382213 -0.116615 16 1 0 2.258073 -1.438470 0.243142 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5343310 1.6431728 1.4733473 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.5633317398 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686587084 A.U. after 11 cycles Convg = 0.3189D-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 0.002841210 -0.002493137 -0.003022136 2 1 -0.001684446 0.000378465 0.000825964 3 1 0.000312012 0.000987431 -0.000025263 4 6 -0.006736644 0.003585651 0.004160721 5 6 0.002816624 -0.002335993 -0.003844102 6 1 0.000759050 -0.000112570 0.001358245 7 1 0.000977059 0.000152579 -0.000629592 8 1 0.000957652 -0.000122445 -0.000479526 9 6 -0.002841197 0.002493134 0.003022144 10 1 0.001684439 -0.000378440 -0.000825957 11 1 -0.000312012 -0.000987441 0.000025259 12 6 0.006736636 -0.003585662 -0.004160718 13 6 -0.002816610 0.002335988 0.003844109 14 1 -0.000759051 0.000112569 -0.001358248 15 1 -0.000977072 -0.000152581 0.000629577 16 1 -0.000957650 0.000122452 0.000479524 ------------------------------------------------------------------- Cartesian Forces: Max 0.006736644 RMS 0.002387864 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007176580 RMS 0.001413808 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= -2.72D-03 DEPred=-2.59D-03 R= 1.05D+00 SS= 1.41D+00 RLast= 3.11D-01 DXNew= 8.4853D-01 9.3298D-01 Trust test= 1.05D+00 RLast= 3.11D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00206 0.00237 0.00237 0.01258 0.01271 Eigenvalues --- 0.02680 0.02681 0.02682 0.02718 0.03809 Eigenvalues --- 0.03872 0.05251 0.05291 0.09461 0.09508 Eigenvalues --- 0.12918 0.12933 0.15216 0.16000 0.16000 Eigenvalues --- 0.16000 0.16086 0.16258 0.22000 0.22007 Eigenvalues --- 0.22975 0.26136 0.28519 0.28553 0.34837 Eigenvalues --- 0.36881 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37349 0.38543 Eigenvalues --- 0.53930 0.64591 RFO step: Lambda=-1.42243764D-03 EMin= 2.06074488D-03 Quartic linear search produced a step of 0.08164. Iteration 1 RMS(Cart)= 0.08118476 RMS(Int)= 0.00306914 Iteration 2 RMS(Cart)= 0.00402678 RMS(Int)= 0.00003704 Iteration 3 RMS(Cart)= 0.00000658 RMS(Int)= 0.00003690 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003690 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05322 -0.00003 0.00093 0.00254 0.00347 2.05669 R2 2.04797 -0.00029 0.00123 0.00158 0.00282 2.05079 R3 2.87473 -0.00149 -0.00357 -0.00908 -0.01265 2.86208 R4 2.91660 -0.00144 -0.00150 -0.00508 -0.00659 2.91001 R5 2.47838 0.00718 -0.00217 0.00650 0.00434 2.48272 R6 2.03346 0.00052 0.00051 0.00241 0.00291 2.03638 R7 2.02851 0.00003 0.00021 0.00064 0.00086 2.02937 R8 2.02531 0.00075 0.00081 0.00256 0.00337 2.02868 R9 2.05322 -0.00003 0.00093 0.00254 0.00347 2.05669 R10 2.04797 -0.00029 0.00123 0.00158 0.00282 2.05079 R11 2.87473 -0.00149 -0.00357 -0.00908 -0.01265 2.86208 R12 2.47838 0.00718 -0.00217 0.00650 0.00434 2.48272 R13 2.03346 0.00052 0.00051 0.00241 0.00291 2.03638 R14 2.02851 0.00003 0.00021 0.00064 0.00086 2.02937 R15 2.02531 0.00075 0.00081 0.00256 0.00337 2.02868 A1 1.87713 -0.00066 -0.00122 -0.01628 -0.01751 1.85961 A2 1.89793 0.00034 0.00019 0.00620 0.00635 1.90428 A3 1.89829 0.00007 0.00022 0.00112 0.00127 1.89956 A4 1.88206 0.00039 0.00194 0.00223 0.00418 1.88624 A5 1.91388 -0.00034 0.00132 -0.00372 -0.00241 1.91147 A6 1.99130 0.00015 -0.00243 0.00892 0.00646 1.99776 A7 2.22029 -0.00171 0.00053 0.00191 0.00234 2.22263 A8 1.99469 0.00088 -0.00235 -0.00426 -0.00671 1.98799 A9 2.06819 0.00082 0.00184 0.00223 0.00397 2.07217 A10 2.10753 0.00107 0.00112 0.00802 0.00912 2.11665 A11 2.14443 0.00019 0.00076 0.00530 0.00602 2.15045 A12 2.03119 -0.00126 -0.00188 -0.01320 -0.01511 2.01608 A13 1.89829 0.00007 0.00022 0.00112 0.00127 1.89956 A14 1.91388 -0.00034 0.00132 -0.00372 -0.00241 1.91147 A15 1.99130 0.00015 -0.00243 0.00892 0.00646 1.99776 A16 1.87713 -0.00066 -0.00122 -0.01628 -0.01751 1.85961 A17 1.89793 0.00034 0.00019 0.00620 0.00635 1.90428 A18 1.88206 0.00039 0.00194 0.00223 0.00418 1.88624 A19 2.22029 -0.00171 0.00053 0.00191 0.00234 2.22263 A20 1.99469 0.00088 -0.00235 -0.00426 -0.00671 1.98799 A21 2.06819 0.00082 0.00184 0.00223 0.00397 2.07217 A22 2.10753 0.00107 0.00112 0.00802 0.00912 2.11665 A23 2.14443 0.00019 0.00076 0.00530 0.00602 2.15045 A24 2.03119 -0.00126 -0.00188 -0.01320 -0.01511 2.01608 D1 -1.66693 -0.00070 -0.00683 -0.14678 -0.15366 -1.82060 D2 1.46898 -0.00105 -0.00557 -0.17362 -0.17920 1.28978 D3 2.58574 -0.00031 -0.00653 -0.13203 -0.13857 2.44717 D4 -0.56154 -0.00066 -0.00527 -0.15887 -0.16411 -0.72564 D5 0.45521 -0.00027 -0.00807 -0.13479 -0.14286 0.31235 D6 -2.69207 -0.00061 -0.00680 -0.16163 -0.16840 -2.86046 D7 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.09331 0.00095 0.00059 0.02107 0.02165 1.11496 D9 -1.01964 0.00058 -0.00125 0.01481 0.01356 -1.00608 D10 -1.09331 -0.00095 -0.00059 -0.02107 -0.02165 -1.11496 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.02864 -0.00037 -0.00185 -0.00626 -0.00809 1.02056 D13 1.01964 -0.00058 0.00125 -0.01481 -0.01356 1.00608 D14 -1.02864 0.00037 0.00185 0.00626 0.00809 -1.02056 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 3.13154 -0.00039 0.00054 -0.02220 -0.02169 3.10985 D17 -0.01953 0.00007 -0.00118 -0.00627 -0.00748 -0.02702 D18 -0.00416 -0.00003 -0.00072 0.00566 0.00497 0.00081 D19 3.12795 0.00043 -0.00244 0.02159 0.01917 -3.13606 D20 -0.45521 0.00027 0.00807 0.13479 0.14286 -0.31235 D21 2.69207 0.00061 0.00680 0.16163 0.16840 2.86046 D22 1.66694 0.00070 0.00683 0.14678 0.15366 1.82059 D23 -1.46898 0.00105 0.00557 0.17362 0.17920 -1.28978 D24 -2.58574 0.00031 0.00653 0.13203 0.13857 -2.44717 D25 0.56154 0.00066 0.00527 0.15887 0.16411 0.72564 D26 -3.13154 0.00039 -0.00054 0.02220 0.02169 -3.10985 D27 0.01953 -0.00007 0.00118 0.00627 0.00748 0.02702 D28 0.00416 0.00003 0.00072 -0.00566 -0.00497 -0.00081 D29 -3.12795 -0.00043 0.00244 -0.02159 -0.01917 3.13606 Item Value Threshold Converged? Maximum Force 0.007177 0.000450 NO RMS Force 0.001414 0.000300 NO Maximum Displacement 0.232892 0.001800 NO RMS Displacement 0.081083 0.001200 NO Predicted change in Energy=-9.606911D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.757629 0.196754 0.003605 2 1 0 -0.314038 0.674198 0.875260 3 1 0 -1.831450 0.203577 0.160409 4 6 0 -0.300874 -1.245978 -0.057615 5 6 0 0.599256 -1.763528 -0.862584 6 1 0 -0.769266 -1.883680 0.673942 7 1 0 0.870410 -2.800879 -0.802330 8 1 0 1.113608 -1.194011 -1.613292 9 6 0 -0.414951 1.027728 -1.246748 10 1 0 -0.858542 0.550285 -2.118403 11 1 0 0.658870 1.020905 -1.403552 12 6 0 -0.871706 2.470460 -1.185528 13 6 0 -1.771836 2.988011 -0.380560 14 1 0 -0.403314 3.108162 -1.917085 15 1 0 -2.042990 4.025361 -0.440814 16 1 0 -2.286188 2.418493 0.370149 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.088351 0.000000 3 H 1.085230 1.742135 0.000000 4 C 1.514546 2.134831 2.119294 0.000000 5 C 2.536558 3.129970 3.290037 1.313798 0.000000 6 H 2.185794 2.605859 2.397622 1.077604 2.061116 7 H 3.505117 4.036506 4.153753 2.084279 1.073895 8 H 2.837272 3.423633 3.711149 2.103233 1.073532 9 C 1.539912 2.153622 2.160043 2.568422 2.994547 10 H 2.153622 3.045301 2.501947 2.790054 3.009317 11 H 2.160043 2.501947 3.052161 2.805604 2.837123 12 C 2.568422 2.790054 2.805604 3.925551 4.493849 13 C 2.994547 3.009317 2.837124 4.493849 5.332124 14 H 3.505836 3.705313 3.846059 4.735679 5.084338 15 H 4.062990 3.993948 3.874564 5.564964 6.377350 16 H 2.721575 2.680873 2.270821 4.189606 5.228261 6 7 8 9 10 6 H 0.000000 7 H 2.389386 0.000000 8 H 3.041759 1.816268 0.000000 9 C 3.505836 4.062990 2.721574 0.000000 10 H 3.705313 3.993948 2.680873 1.088351 0.000000 11 H 3.846059 3.874564 2.270821 1.085230 1.742135 12 C 4.735679 5.564964 4.189606 1.514546 2.134831 13 C 5.084338 6.377350 5.228261 2.536558 3.129970 14 H 5.636119 6.146691 4.571874 2.185794 2.605859 15 H 6.146691 7.430756 6.211332 3.505117 4.036505 16 H 4.571874 6.211332 5.342549 2.837272 3.423633 11 12 13 14 15 11 H 0.000000 12 C 2.119294 0.000000 13 C 3.290037 1.313798 0.000000 14 H 2.397622 1.077604 2.061116 0.000000 15 H 4.153753 2.084279 1.073895 2.389386 0.000000 16 H 3.711149 2.103233 1.073532 3.041759 1.816268 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.359305 -0.673777 -0.098775 2 1 0 -0.108103 -1.065038 -1.082808 3 1 0 0.013023 -1.392635 0.623956 4 6 0 -1.866153 -0.607034 0.038349 5 6 0 -2.625374 0.463443 -0.022712 6 1 0 -2.335310 -1.567743 0.173111 7 1 0 -3.693889 0.394539 0.059623 8 1 0 -2.235132 1.454041 -0.160175 9 6 0 0.359305 0.673777 0.098775 10 1 0 0.108103 1.065038 1.082808 11 1 0 -0.013023 1.392635 -0.623956 12 6 0 1.866153 0.607034 -0.038350 13 6 0 2.625374 -0.463443 0.022712 14 1 0 2.335310 1.567743 -0.173112 15 1 0 3.693889 -0.394539 -0.059622 16 1 0 2.235132 -1.454041 0.160175 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4457955 1.6610675 1.4806864 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.8980326980 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687807319 A.U. after 11 cycles Convg = 0.4176D-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 -0.000126417 0.001321486 -0.002048705 2 1 -0.000328935 -0.001149586 -0.000292972 3 1 0.000059307 0.000039828 -0.000906052 4 6 -0.001805850 0.000896067 0.005303614 5 6 0.002868390 -0.001495645 -0.003550246 6 1 0.000821990 -0.000156815 -0.000362602 7 1 -0.000757466 0.000072962 0.000075555 8 1 -0.000755006 0.000245770 0.000491330 9 6 0.000126454 -0.001321468 0.002048734 10 1 0.000328929 0.001149595 0.000292969 11 1 -0.000059310 -0.000039833 0.000906052 12 6 0.001805832 -0.000896080 -0.005303627 13 6 -0.002868376 0.001495646 0.003550253 14 1 -0.000822008 0.000156809 0.000362582 15 1 0.000757489 -0.000072954 -0.000075534 16 1 0.000754979 -0.000245781 -0.000491352 ------------------------------------------------------------------- Cartesian Forces: Max 0.005303627 RMS 0.001656437 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003220530 RMS 0.000812197 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= -1.22D-03 DEPred=-9.61D-04 R= 1.27D+00 SS= 1.41D+00 RLast= 5.54D-01 DXNew= 1.4270D+00 1.6613D+00 Trust test= 1.27D+00 RLast= 5.54D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00065 0.00237 0.00237 0.01265 0.01587 Eigenvalues --- 0.02681 0.02681 0.02696 0.02922 0.03731 Eigenvalues --- 0.03863 0.05231 0.06022 0.09540 0.09722 Eigenvalues --- 0.12980 0.12988 0.15996 0.16000 0.16000 Eigenvalues --- 0.16041 0.16211 0.17697 0.21975 0.22001 Eigenvalues --- 0.22714 0.26402 0.28519 0.28674 0.34894 Eigenvalues --- 0.37203 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37255 0.37631 0.39854 Eigenvalues --- 0.53930 0.59654 RFO step: Lambda=-1.05342029D-03 EMin= 6.49647486D-04 Quartic linear search produced a step of 0.85173. Iteration 1 RMS(Cart)= 0.10445383 RMS(Int)= 0.03116486 Iteration 2 RMS(Cart)= 0.03917362 RMS(Int)= 0.00072307 Iteration 3 RMS(Cart)= 0.00116427 RMS(Int)= 0.00007034 Iteration 4 RMS(Cart)= 0.00000067 RMS(Int)= 0.00007034 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05669 -0.00087 0.00295 -0.00062 0.00234 2.05902 R2 2.05079 -0.00019 0.00240 0.00177 0.00417 2.05496 R3 2.86208 0.00045 -0.01077 -0.00253 -0.01330 2.84877 R4 2.91001 -0.00092 -0.00561 -0.00507 -0.01068 2.89933 R5 2.48272 0.00322 0.00369 0.00190 0.00559 2.48831 R6 2.03638 -0.00051 0.00248 -0.00079 0.00169 2.03806 R7 2.02937 -0.00026 0.00073 -0.00039 0.00034 2.02971 R8 2.02868 -0.00057 0.00287 -0.00135 0.00152 2.03021 R9 2.05669 -0.00087 0.00295 -0.00062 0.00234 2.05902 R10 2.05079 -0.00019 0.00240 0.00177 0.00417 2.05496 R11 2.86208 0.00045 -0.01077 -0.00253 -0.01330 2.84877 R12 2.48272 0.00322 0.00369 0.00190 0.00559 2.48831 R13 2.03638 -0.00051 0.00248 -0.00079 0.00169 2.03806 R14 2.02937 -0.00026 0.00073 -0.00039 0.00034 2.02971 R15 2.02868 -0.00057 0.00287 -0.00135 0.00152 2.03021 A1 1.85961 0.00033 -0.01492 -0.00009 -0.01503 1.84459 A2 1.90428 -0.00088 0.00541 -0.01053 -0.00520 1.89909 A3 1.89956 0.00012 0.00109 0.00134 0.00235 1.90191 A4 1.88624 -0.00007 0.00356 0.00016 0.00369 1.88993 A5 1.91147 -0.00051 -0.00206 -0.00152 -0.00367 1.90780 A6 1.99776 0.00098 0.00550 0.00995 0.01536 2.01312 A7 2.22263 -0.00131 0.00199 0.00097 0.00276 2.22539 A8 1.98799 0.00135 -0.00571 0.00216 -0.00375 1.98423 A9 2.07217 -0.00002 0.00338 -0.00179 0.00139 2.07356 A10 2.11665 -0.00024 0.00776 -0.00041 0.00730 2.12394 A11 2.15045 -0.00061 0.00513 -0.00107 0.00400 2.15445 A12 2.01608 0.00085 -0.01287 0.00159 -0.01134 2.00474 A13 1.89956 0.00012 0.00109 0.00134 0.00235 1.90191 A14 1.91147 -0.00051 -0.00206 -0.00152 -0.00367 1.90780 A15 1.99776 0.00098 0.00550 0.00995 0.01536 2.01312 A16 1.85961 0.00033 -0.01492 -0.00009 -0.01503 1.84459 A17 1.90428 -0.00088 0.00541 -0.01053 -0.00520 1.89909 A18 1.88624 -0.00007 0.00356 0.00016 0.00369 1.88993 A19 2.22263 -0.00131 0.00199 0.00097 0.00276 2.22539 A20 1.98799 0.00135 -0.00571 0.00216 -0.00375 1.98423 A21 2.07217 -0.00002 0.00338 -0.00179 0.00139 2.07356 A22 2.11665 -0.00024 0.00776 -0.00041 0.00730 2.12394 A23 2.15045 -0.00061 0.00513 -0.00107 0.00400 2.15445 A24 2.01608 0.00085 -0.01287 0.00159 -0.01134 2.00474 D1 -1.82060 -0.00091 -0.13088 -0.16518 -0.29608 -2.11667 D2 1.28978 -0.00040 -0.15263 -0.11333 -0.26595 1.02382 D3 2.44717 -0.00079 -0.11803 -0.15961 -0.27761 2.16956 D4 -0.72564 -0.00028 -0.13978 -0.10776 -0.24749 -0.97313 D5 0.31235 -0.00074 -0.12168 -0.16448 -0.28620 0.02615 D6 -2.86046 -0.00023 -0.14343 -0.11262 -0.25607 -3.11654 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.11496 -0.00018 0.01844 0.00020 0.01864 1.13360 D9 -1.00608 -0.00038 0.01155 -0.00578 0.00580 -1.00028 D10 -1.11496 0.00018 -0.01844 -0.00020 -0.01864 -1.13360 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.02056 -0.00020 -0.00689 -0.00598 -0.01284 1.00772 D13 1.00608 0.00038 -0.01155 0.00578 -0.00580 1.00028 D14 -1.02056 0.00020 0.00689 0.00598 0.01284 -1.00772 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.10985 0.00069 -0.01847 0.04698 0.02850 3.13835 D17 -0.02702 0.00014 -0.00637 0.01818 0.01180 -0.01522 D18 0.00081 0.00014 0.00423 -0.00714 -0.00290 -0.00210 D19 -3.13606 -0.00041 0.01633 -0.03594 -0.01960 3.12752 D20 -0.31235 0.00074 0.12168 0.16448 0.28620 -0.02615 D21 2.86046 0.00023 0.14343 0.11262 0.25607 3.11654 D22 1.82059 0.00091 0.13088 0.16518 0.29608 2.11667 D23 -1.28978 0.00040 0.15263 0.11332 0.26595 -1.02383 D24 -2.44717 0.00079 0.11803 0.15961 0.27761 -2.16956 D25 0.72564 0.00028 0.13978 0.10776 0.24749 0.97313 D26 -3.10985 -0.00069 0.01847 -0.04698 -0.02850 -3.13835 D27 0.02702 -0.00014 0.00637 -0.01819 -0.01180 0.01522 D28 -0.00081 -0.00014 -0.00423 0.00714 0.00290 0.00210 D29 3.13606 0.00041 -0.01633 0.03594 0.01960 -3.12752 Item Value Threshold Converged? Maximum Force 0.003221 0.000450 NO RMS Force 0.000812 0.000300 NO Maximum Displacement 0.412001 0.001800 NO RMS Displacement 0.141656 0.001200 NO Predicted change in Energy=-1.548294D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.813466 0.175301 -0.033386 2 1 0 -0.532059 0.662882 0.899500 3 1 0 -1.899625 0.123759 -0.022220 4 6 0 -0.273100 -1.232022 -0.028542 5 6 0 0.555284 -1.775701 -0.895748 6 1 0 -0.628464 -1.829774 0.795814 7 1 0 0.884268 -2.793667 -0.800101 8 1 0 0.944917 -1.253435 -1.749931 9 6 0 -0.359114 1.049182 -1.209756 10 1 0 -0.640520 0.561601 -2.142643 11 1 0 0.727045 1.100723 -1.220923 12 6 0 -0.899480 2.456504 -1.214601 13 6 0 -1.727864 3.000183 -0.347396 14 1 0 -0.544115 3.054257 -2.038957 15 1 0 -2.056850 4.018149 -0.443044 16 1 0 -2.117497 2.477917 0.506788 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.089588 0.000000 3 H 1.087438 1.735067 0.000000 4 C 1.507506 2.125790 2.117491 0.000000 5 C 2.534472 3.217439 3.224527 1.316758 0.000000 6 H 2.177642 2.496674 2.470086 1.078497 2.065325 7 H 3.504985 4.103944 4.106889 2.091301 1.074074 8 H 2.842485 3.587926 3.601814 2.108839 1.074339 9 C 1.534259 2.151302 2.154025 2.570322 2.985747 10 H 2.151302 3.045760 2.504644 2.796695 2.906488 11 H 2.154025 2.504644 3.048072 2.804240 2.899837 12 C 2.570322 2.796695 2.804239 3.924833 4.486598 13 C 2.985747 2.906489 2.899836 4.486598 5.321890 14 H 3.518984 3.788582 3.806895 4.742088 5.083708 15 H 4.059717 3.922401 3.920214 5.560384 6.371567 16 H 2.700802 2.441760 2.422680 4.177562 5.215757 6 7 8 9 10 6 H 0.000000 7 H 2.400915 0.000000 8 H 3.047707 1.810572 0.000000 9 C 3.518984 4.059717 2.700801 0.000000 10 H 3.788582 3.922400 2.441759 1.089588 0.000000 11 H 3.806895 3.920215 2.422680 1.087438 1.735067 12 C 4.742088 5.560384 4.177562 1.507506 2.125789 13 C 5.083709 6.371568 5.215757 2.534472 3.217438 14 H 5.647726 6.145995 4.566942 2.177642 2.496673 15 H 6.145995 7.428223 6.205494 3.504985 4.103943 16 H 4.566942 6.205494 5.328616 2.842485 3.587926 11 12 13 14 15 11 H 0.000000 12 C 2.117491 0.000000 13 C 3.224527 1.316758 0.000000 14 H 2.470086 1.078497 2.065325 0.000000 15 H 4.106889 2.091301 1.074074 2.400915 0.000000 16 H 3.601814 2.108839 1.074339 3.047707 1.810572 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.358571 -0.678127 -0.007625 2 1 0 -0.037820 -1.238578 -0.885246 3 1 0 -0.036740 -1.264703 0.849624 4 6 0 -1.864583 -0.611883 0.003110 5 6 0 -2.619671 0.466843 -0.003484 6 1 0 -2.340772 -1.579464 0.016746 7 1 0 -3.691952 0.405102 0.002445 8 1 0 -2.224742 1.465960 -0.004303 9 6 0 0.358570 0.678127 0.007625 10 1 0 0.037820 1.238577 0.885245 11 1 0 0.036740 1.264703 -0.849625 12 6 0 1.864582 0.611883 -0.003110 13 6 0 2.619671 -0.466843 0.003485 14 1 0 2.340772 1.579464 -0.016746 15 1 0 3.691952 -0.405102 -0.002443 16 1 0 2.224742 -1.465960 0.004303 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4125447 1.6691192 1.4820916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0695986002 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. DSYEVD returned Info= 2924 IAlg= 4 N= 74 NDim= 74 NE2= 401125 trying DSYEV. SCF Done: E(RHF) = -231.688813625 A.U. after 12 cycles Convg = 0.4129D-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 -0.003059568 0.005804296 0.002524956 2 1 0.001007031 -0.001651329 -0.001144960 3 1 0.000070369 -0.000330119 -0.001259708 4 6 0.001286886 -0.003205739 0.001332811 5 6 0.000814906 -0.000497255 -0.002817038 6 1 0.001156258 0.000132076 -0.000886105 7 1 -0.001173390 0.000157875 0.001498426 8 1 -0.000802130 0.001321308 0.001702154 9 6 0.003059579 -0.005804280 -0.002524957 10 1 -0.001007022 0.001651302 0.001144952 11 1 -0.000070374 0.000330123 0.001259709 12 6 -0.001286882 0.003205750 -0.001332796 13 6 -0.000814886 0.000497274 0.002817053 14 1 -0.001156286 -0.000132086 0.000886086 15 1 0.001173412 -0.000157866 -0.001498408 16 1 0.000802097 -0.001321330 -0.001702173 ------------------------------------------------------------------- Cartesian Forces: Max 0.005804296 RMS 0.001934429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002581421 RMS 0.001026060 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= -1.01D-03 DEPred=-1.55D-03 R= 6.50D-01 SS= 1.41D+00 RLast= 9.46D-01 DXNew= 2.4000D+00 2.8369D+00 Trust test= 6.50D-01 RLast= 9.46D-01 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00237 0.00237 0.01267 0.01579 Eigenvalues --- 0.02681 0.02682 0.02686 0.03050 0.03612 Eigenvalues --- 0.03789 0.05197 0.06020 0.09706 0.09851 Eigenvalues --- 0.12950 0.13089 0.16000 0.16000 0.16000 Eigenvalues --- 0.16034 0.16161 0.17452 0.21754 0.21961 Eigenvalues --- 0.22000 0.27227 0.28495 0.28519 0.34903 Eigenvalues --- 0.37087 0.37219 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37463 0.39603 Eigenvalues --- 0.53930 0.59468 RFO step: Lambda=-3.74870308D-04 EMin= 1.85630128D-03 Quartic linear search produced a step of -0.06846. Iteration 1 RMS(Cart)= 0.01094698 RMS(Int)= 0.00008384 Iteration 2 RMS(Cart)= 0.00008527 RMS(Int)= 0.00002090 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002090 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05902 -0.00146 -0.00016 -0.00323 -0.00339 2.05563 R2 2.05496 -0.00007 -0.00029 0.00006 -0.00023 2.05473 R3 2.84877 0.00242 0.00091 0.00664 0.00755 2.85632 R4 2.89933 -0.00005 0.00073 -0.00092 -0.00019 2.89914 R5 2.48831 -0.00139 -0.00038 -0.00084 -0.00122 2.48709 R6 2.03806 -0.00113 -0.00012 -0.00246 -0.00258 2.03549 R7 2.02971 -0.00038 -0.00002 -0.00085 -0.00087 2.02883 R8 2.03021 -0.00100 -0.00010 -0.00226 -0.00237 2.02784 R9 2.05902 -0.00146 -0.00016 -0.00323 -0.00339 2.05563 R10 2.05496 -0.00007 -0.00029 0.00006 -0.00023 2.05473 R11 2.84877 0.00242 0.00091 0.00664 0.00755 2.85632 R12 2.48831 -0.00139 -0.00038 -0.00084 -0.00122 2.48709 R13 2.03806 -0.00113 -0.00012 -0.00246 -0.00258 2.03549 R14 2.02971 -0.00038 -0.00002 -0.00085 -0.00087 2.02883 R15 2.03021 -0.00100 -0.00010 -0.00226 -0.00237 2.02784 A1 1.84459 0.00058 0.00103 0.00945 0.01048 1.85506 A2 1.89909 -0.00049 0.00036 -0.00703 -0.00667 1.89242 A3 1.90191 0.00097 -0.00016 0.00534 0.00515 1.90707 A4 1.88993 0.00070 -0.00025 0.00123 0.00097 1.89090 A5 1.90780 -0.00012 0.00025 -0.00250 -0.00226 1.90554 A6 2.01312 -0.00148 -0.00105 -0.00520 -0.00626 2.00685 A7 2.22539 -0.00167 -0.00019 -0.00534 -0.00553 2.21986 A8 1.98423 0.00166 0.00026 0.00706 0.00731 1.99155 A9 2.07356 0.00001 -0.00010 -0.00172 -0.00182 2.07173 A10 2.12394 -0.00122 -0.00050 -0.00570 -0.00626 2.11768 A11 2.15445 -0.00136 -0.00027 -0.00628 -0.00661 2.14784 A12 2.00474 0.00258 0.00078 0.01217 0.01289 2.01763 A13 1.90191 0.00097 -0.00016 0.00534 0.00515 1.90707 A14 1.90780 -0.00012 0.00025 -0.00250 -0.00226 1.90554 A15 2.01312 -0.00148 -0.00105 -0.00520 -0.00626 2.00685 A16 1.84459 0.00058 0.00103 0.00945 0.01048 1.85506 A17 1.89909 -0.00049 0.00036 -0.00703 -0.00666 1.89242 A18 1.88993 0.00070 -0.00025 0.00123 0.00097 1.89090 A19 2.22539 -0.00167 -0.00019 -0.00534 -0.00553 2.21986 A20 1.98423 0.00166 0.00026 0.00706 0.00731 1.99155 A21 2.07356 0.00001 -0.00010 -0.00172 -0.00182 2.07173 A22 2.12394 -0.00122 -0.00050 -0.00570 -0.00626 2.11768 A23 2.15445 -0.00136 -0.00027 -0.00628 -0.00661 2.14784 A24 2.00474 0.00258 0.00078 0.01217 0.01289 2.01763 D1 -2.11667 0.00028 0.02027 -0.03143 -0.01117 -2.12785 D2 1.02382 0.00027 0.01821 -0.03879 -0.02061 1.00322 D3 2.16956 -0.00052 0.01901 -0.03956 -0.02054 2.14901 D4 -0.97313 -0.00053 0.01694 -0.04692 -0.02998 -1.00311 D5 0.02615 0.00012 0.01959 -0.03361 -0.01399 0.01216 D6 -3.11654 0.00011 0.01753 -0.04097 -0.02343 -3.13996 D7 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.13360 -0.00116 -0.00128 -0.01282 -0.01410 1.11950 D9 -1.00028 -0.00094 -0.00040 -0.00877 -0.00919 -1.00947 D10 -1.13360 0.00116 0.00128 0.01282 0.01410 -1.11950 D11 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.00772 0.00022 0.00088 0.00404 0.00491 1.01263 D13 1.00028 0.00094 0.00040 0.00877 0.00919 1.00947 D14 -1.00772 -0.00022 -0.00088 -0.00404 -0.00491 -1.01263 D15 3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 3.13835 0.00004 -0.00195 -0.00329 -0.00523 3.13312 D17 -0.01522 0.00059 -0.00081 0.01756 0.01676 0.00154 D18 -0.00210 0.00005 0.00020 0.00439 0.00458 0.00249 D19 3.12752 0.00060 0.00134 0.02524 0.02657 -3.12909 D20 -0.02615 -0.00012 -0.01959 0.03361 0.01399 -0.01216 D21 3.11654 -0.00011 -0.01753 0.04097 0.02343 3.13996 D22 2.11667 -0.00028 -0.02027 0.03143 0.01117 2.12785 D23 -1.02383 -0.00027 -0.01821 0.03879 0.02061 -1.00322 D24 -2.16956 0.00052 -0.01901 0.03956 0.02054 -2.14902 D25 0.97313 0.00053 -0.01694 0.04692 0.02998 1.00311 D26 -3.13835 -0.00004 0.00195 0.00329 0.00523 -3.13312 D27 0.01522 -0.00059 0.00081 -0.01756 -0.01676 -0.00154 D28 0.00210 -0.00005 -0.00020 -0.00439 -0.00458 -0.00249 D29 -3.12752 -0.00060 -0.00134 -0.02524 -0.02657 3.12909 Item Value Threshold Converged? Maximum Force 0.002581 0.000450 NO RMS Force 0.001026 0.000300 NO Maximum Displacement 0.028909 0.001800 NO RMS Displacement 0.010940 0.001200 NO Predicted change in Energy=-1.925741D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.819135 0.178432 -0.033350 2 1 0 -0.538320 0.659764 0.900865 3 1 0 -1.905231 0.126941 -0.035426 4 6 0 -0.276118 -1.232141 -0.026155 5 6 0 0.546302 -1.772429 -0.900147 6 1 0 -0.613166 -1.829081 0.804673 7 1 0 0.880010 -2.787850 -0.799152 8 1 0 0.934032 -1.238936 -1.746648 9 6 0 -0.353445 1.046050 -1.209793 10 1 0 -0.634260 0.564718 -2.144008 11 1 0 0.732651 1.097541 -1.207717 12 6 0 -0.896462 2.456623 -1.216988 13 6 0 -1.718882 2.996911 -0.342996 14 1 0 -0.559413 3.053564 -2.047816 15 1 0 -2.052590 4.012332 -0.443991 16 1 0 -2.106613 2.463418 0.503504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087793 0.000000 3 H 1.087318 1.740398 0.000000 4 C 1.511501 2.123068 2.121603 0.000000 5 C 2.534090 3.214904 3.219528 1.316111 0.000000 6 H 2.185135 2.491828 2.490225 1.077132 2.062520 7 H 3.503195 4.097287 4.103274 2.086717 1.073612 8 H 2.831592 3.575221 3.585431 2.103475 1.073085 9 C 1.534160 2.153665 2.152195 2.568489 2.974769 10 H 2.153665 3.047866 2.500627 2.800405 2.898823 11 H 2.152195 2.500627 3.045448 2.800201 2.892413 12 C 2.568489 2.800405 2.800201 3.925543 4.479602 13 C 2.974769 2.898823 2.892413 4.479602 5.309244 14 H 3.520215 3.798083 3.798165 4.747066 5.082317 15 H 4.048312 3.916806 3.909592 5.552922 6.358127 16 H 2.677120 2.422933 2.406268 4.157933 5.191396 6 7 8 9 10 6 H 0.000000 7 H 2.391875 0.000000 8 H 3.041600 1.816536 0.000000 9 C 3.520215 4.048312 2.677120 0.000000 10 H 3.798084 3.916806 2.422933 1.087793 0.000000 11 H 3.798165 3.909592 2.406268 1.087318 1.740398 12 C 4.747066 5.552922 4.157933 1.511501 2.123068 13 C 5.082317 6.358127 5.191396 2.534090 3.214904 14 H 5.655069 6.144365 4.554847 2.185135 2.491828 15 H 6.144365 7.414093 6.180020 3.503195 4.097287 16 H 4.554847 6.180020 5.293026 2.831592 3.575220 11 12 13 14 15 11 H 0.000000 12 C 2.121603 0.000000 13 C 3.219529 1.316111 0.000000 14 H 2.490225 1.077132 2.062520 0.000000 15 H 4.103274 2.086717 1.073612 2.391875 0.000000 16 H 3.585431 2.103475 1.073085 3.041600 1.816536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.354621 -0.680181 -0.003172 2 1 0 -0.039174 -1.245359 -0.877450 3 1 0 -0.034143 -1.254151 0.862919 4 6 0 -1.864612 -0.612932 0.003023 5 6 0 -2.612704 0.469888 0.000320 6 1 0 -2.347884 -1.575560 0.000064 7 1 0 -3.684527 0.407984 -0.002450 8 1 0 -2.205557 1.462697 -0.008298 9 6 0 0.354621 0.680181 0.003172 10 1 0 0.039174 1.245359 0.877450 11 1 0 0.034143 1.254151 -0.862919 12 6 0 1.864612 0.612932 -0.003023 13 6 0 2.612704 -0.469888 -0.000320 14 1 0 2.347884 1.575560 -0.000065 15 1 0 3.684527 -0.407984 0.002450 16 1 0 2.205557 -1.462697 0.008299 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3806060 1.6754213 1.4866573 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2066279663 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689029178 A.U. after 10 cycles Convg = 0.3684D-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 -0.001940564 0.001799052 0.001001479 2 1 0.000434670 -0.000391564 -0.000592976 3 1 0.000217269 -0.000283564 -0.000348773 4 6 0.000875378 -0.000824305 0.000955666 5 6 0.001432174 -0.000103194 -0.000901079 6 1 -0.000321088 -0.000016107 -0.000428318 7 1 -0.000556608 -0.000024350 0.000360537 8 1 -0.000748311 0.000171291 0.000156720 9 6 0.001940566 -0.001799052 -0.001001475 10 1 -0.000434666 0.000391559 0.000592976 11 1 -0.000217268 0.000283566 0.000348773 12 6 -0.000875384 0.000824306 -0.000955671 13 6 -0.001432170 0.000103197 0.000901082 14 1 0.000321082 0.000016106 0.000428316 15 1 0.000556616 0.000024352 -0.000360531 16 1 0.000748304 -0.000171293 -0.000156725 ------------------------------------------------------------------- Cartesian Forces: Max 0.001940566 RMS 0.000804216 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000989008 RMS 0.000343807 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= -2.16D-04 DEPred=-1.93D-04 R= 1.12D+00 SS= 1.41D+00 RLast= 9.59D-02 DXNew= 4.0363D+00 2.8785D-01 Trust test= 1.12D+00 RLast= 9.59D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00188 0.00237 0.00237 0.01262 0.01612 Eigenvalues --- 0.02681 0.02682 0.02706 0.03578 0.03670 Eigenvalues --- 0.04241 0.05209 0.05233 0.09638 0.09768 Eigenvalues --- 0.13040 0.13124 0.14316 0.16000 0.16000 Eigenvalues --- 0.16000 0.16043 0.16395 0.21781 0.21976 Eigenvalues --- 0.22000 0.24621 0.28284 0.28519 0.34745 Eigenvalues --- 0.36643 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37453 0.39532 Eigenvalues --- 0.53930 0.60117 RFO step: Lambda=-8.43236321D-05 EMin= 1.87528771D-03 Quartic linear search produced a step of 0.13844. Iteration 1 RMS(Cart)= 0.00404074 RMS(Int)= 0.00002492 Iteration 2 RMS(Cart)= 0.00003184 RMS(Int)= 0.00001199 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001199 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05563 -0.00057 -0.00047 -0.00183 -0.00230 2.05333 R2 2.05473 -0.00020 -0.00003 -0.00099 -0.00102 2.05372 R3 2.85632 0.00099 0.00104 0.00460 0.00565 2.86197 R4 2.89914 0.00016 -0.00003 0.00097 0.00094 2.90008 R5 2.48709 0.00032 -0.00017 0.00197 0.00180 2.48889 R6 2.03549 -0.00022 -0.00036 -0.00058 -0.00094 2.03454 R7 2.02883 -0.00012 -0.00012 -0.00035 -0.00047 2.02837 R8 2.02784 -0.00031 -0.00033 -0.00085 -0.00118 2.02666 R9 2.05563 -0.00057 -0.00047 -0.00183 -0.00230 2.05333 R10 2.05473 -0.00020 -0.00003 -0.00099 -0.00102 2.05372 R11 2.85632 0.00099 0.00104 0.00460 0.00565 2.86197 R12 2.48709 0.00032 -0.00017 0.00197 0.00180 2.48889 R13 2.03549 -0.00022 -0.00036 -0.00058 -0.00094 2.03454 R14 2.02883 -0.00012 -0.00012 -0.00035 -0.00047 2.02837 R15 2.02784 -0.00031 -0.00033 -0.00085 -0.00118 2.02666 A1 1.85506 0.00025 0.00145 0.00485 0.00630 1.86136 A2 1.89242 0.00000 -0.00092 -0.00064 -0.00157 1.89086 A3 1.90707 0.00004 0.00071 -0.00046 0.00024 1.90731 A4 1.89090 0.00006 0.00013 -0.00064 -0.00051 1.89040 A5 1.90554 0.00016 -0.00031 0.00064 0.00032 1.90586 A6 2.00685 -0.00047 -0.00087 -0.00311 -0.00398 2.00287 A7 2.21986 -0.00033 -0.00077 -0.00169 -0.00248 2.21738 A8 1.99155 0.00015 0.00101 0.00097 0.00196 1.99351 A9 2.07173 0.00018 -0.00025 0.00083 0.00056 2.07230 A10 2.11768 -0.00044 -0.00087 -0.00268 -0.00357 2.11411 A11 2.14784 -0.00035 -0.00092 -0.00211 -0.00306 2.14478 A12 2.01763 0.00079 0.00178 0.00492 0.00667 2.02429 A13 1.90707 0.00004 0.00071 -0.00046 0.00024 1.90731 A14 1.90554 0.00016 -0.00031 0.00064 0.00032 1.90586 A15 2.00685 -0.00047 -0.00087 -0.00311 -0.00398 2.00287 A16 1.85506 0.00025 0.00145 0.00485 0.00630 1.86136 A17 1.89242 0.00000 -0.00092 -0.00064 -0.00157 1.89086 A18 1.89090 0.00006 0.00013 -0.00064 -0.00051 1.89040 A19 2.21986 -0.00033 -0.00077 -0.00169 -0.00248 2.21738 A20 1.99155 0.00015 0.00101 0.00097 0.00196 1.99351 A21 2.07173 0.00018 -0.00025 0.00083 0.00056 2.07230 A22 2.11768 -0.00044 -0.00087 -0.00268 -0.00357 2.11411 A23 2.14784 -0.00035 -0.00092 -0.00211 -0.00306 2.14478 A24 2.01763 0.00079 0.00178 0.00492 0.00667 2.02429 D1 -2.12785 0.00003 -0.00155 0.00090 -0.00066 -2.12850 D2 1.00322 0.00033 -0.00285 0.01401 0.01115 1.01437 D3 2.14901 -0.00029 -0.00284 -0.00414 -0.00698 2.14204 D4 -1.00311 0.00001 -0.00415 0.00898 0.00483 -0.99828 D5 0.01216 -0.00023 -0.00194 -0.00235 -0.00428 0.00788 D6 -3.13996 0.00007 -0.00324 0.01077 0.00753 -3.13243 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.11950 -0.00041 -0.00195 -0.00590 -0.00786 1.11164 D9 -1.00947 -0.00029 -0.00127 -0.00338 -0.00466 -1.01413 D10 -1.11950 0.00041 0.00195 0.00590 0.00785 -1.11164 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.01263 0.00012 0.00068 0.00252 0.00320 1.01582 D13 1.00947 0.00029 0.00127 0.00338 0.00466 1.01413 D14 -1.01263 -0.00012 -0.00068 -0.00252 -0.00320 -1.01582 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D16 3.13312 0.00037 -0.00072 0.01178 0.01106 -3.13901 D17 0.00154 -0.00022 0.00232 -0.00461 -0.00229 -0.00075 D18 0.00249 0.00006 0.00063 -0.00187 -0.00123 0.00125 D19 -3.12909 -0.00053 0.00368 -0.01826 -0.01458 3.13951 D20 -0.01216 0.00023 0.00194 0.00235 0.00428 -0.00788 D21 3.13996 -0.00007 0.00324 -0.01077 -0.00753 3.13243 D22 2.12785 -0.00003 0.00155 -0.00090 0.00066 2.12850 D23 -1.00322 -0.00033 0.00285 -0.01401 -0.01115 -1.01437 D24 -2.14902 0.00029 0.00284 0.00414 0.00698 -2.14204 D25 1.00311 -0.00001 0.00415 -0.00898 -0.00483 0.99828 D26 -3.13312 -0.00037 0.00072 -0.01178 -0.01106 3.13901 D27 -0.00154 0.00022 -0.00232 0.00461 0.00229 0.00075 D28 -0.00249 -0.00006 -0.00063 0.00187 0.00123 -0.00125 D29 3.12909 0.00053 -0.00368 0.01826 0.01458 -3.13951 Item Value Threshold Converged? Maximum Force 0.000989 0.000450 NO RMS Force 0.000344 0.000300 NO Maximum Displacement 0.010559 0.001800 NO RMS Displacement 0.004056 0.001200 NO Predicted change in Energy=-4.547478D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.820671 0.180825 -0.031877 2 1 0 -0.538759 0.663292 0.900000 3 1 0 -1.906056 0.126156 -0.038262 4 6 0 -0.273159 -1.231200 -0.022047 5 6 0 0.549015 -1.769570 -0.898886 6 1 0 -0.614474 -1.831519 0.803945 7 1 0 0.876784 -2.786911 -0.800410 8 1 0 0.928445 -1.233670 -1.746837 9 6 0 -0.351909 1.043657 -1.211266 10 1 0 -0.633821 0.561190 -2.143144 11 1 0 0.733476 1.098327 -1.204882 12 6 0 -0.899421 2.455682 -1.221097 13 6 0 -1.721595 2.994052 -0.344257 14 1 0 -0.558105 3.056002 -2.047089 15 1 0 -2.049364 4.011394 -0.442733 16 1 0 -2.101025 2.458152 0.503693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086574 0.000000 3 H 1.086780 1.743087 0.000000 4 C 1.514490 2.123632 2.123447 0.000000 5 C 2.536097 3.215286 3.218979 1.317065 0.000000 6 H 2.188755 2.497808 2.491985 1.076635 2.063294 7 H 3.504205 4.098666 4.100125 2.085295 1.073365 8 H 2.828655 3.571680 3.578093 2.102084 1.072463 9 C 1.534658 2.153378 2.152468 2.568155 2.970437 10 H 2.153378 3.046340 2.497672 2.800320 2.894775 11 H 2.152468 2.497672 3.045201 2.799841 2.890068 12 C 2.568155 2.800320 2.799841 3.927216 4.478230 13 C 2.970437 2.894775 2.890068 4.478230 5.306165 14 H 3.520889 3.796151 3.799520 4.749957 5.082345 15 H 4.043729 3.910837 3.908863 5.551276 6.354462 16 H 2.666901 2.412313 2.402069 4.150760 5.183008 6 7 8 9 10 6 H 0.000000 7 H 2.389682 0.000000 8 H 3.040479 1.819602 0.000000 9 C 3.520889 4.043729 2.666901 0.000000 10 H 3.796151 3.910837 2.412313 1.086574 0.000000 11 H 3.799520 3.908863 2.402069 1.086780 1.743087 12 C 4.749957 5.551276 4.150760 1.514490 2.123632 13 C 5.082345 6.354462 5.183008 2.536097 3.215286 14 H 5.658572 6.144326 4.549864 2.188755 2.497808 15 H 6.144326 7.409941 6.170796 3.504205 4.098666 16 H 4.549864 6.170796 5.279405 2.828655 3.571680 11 12 13 14 15 11 H 0.000000 12 C 2.123447 0.000000 13 C 3.218979 1.317065 0.000000 14 H 2.491984 1.076635 2.063294 0.000000 15 H 4.100125 2.085295 1.073365 2.389682 0.000000 16 H 3.578093 2.102084 1.072463 3.040479 1.819602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352133 -0.681754 -0.002683 2 1 0 -0.036960 -1.244922 -0.876840 3 1 0 -0.033983 -1.251719 0.866231 4 6 0 -1.865109 -0.614106 0.000519 5 6 0 -2.610850 0.471495 -0.001016 6 1 0 -2.350190 -1.575257 0.005708 7 1 0 -3.682363 0.408652 0.003953 8 1 0 -2.198249 1.461407 -0.004197 9 6 0 0.352133 0.681754 0.002683 10 1 0 0.036960 1.244922 0.876840 11 1 0 0.033983 1.251719 -0.866231 12 6 0 1.865109 0.614106 -0.000519 13 6 0 2.610850 -0.471495 0.001016 14 1 0 2.350190 1.575257 -0.005709 15 1 0 3.682363 -0.408652 -0.003953 16 1 0 2.198249 -1.461407 0.004197 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3527844 1.6770722 1.4875602 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1801069066 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689066568 A.U. after 9 cycles Convg = 0.7986D-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 -0.000239396 -0.000335948 -0.000088178 2 1 0.000121977 0.000065814 0.000055392 3 1 0.000038440 -0.000148834 0.000016392 4 6 0.000411539 -0.000125424 -0.000706845 5 6 -0.000686725 0.000231673 0.000380648 6 1 -0.000042170 0.000093172 0.000156030 7 1 0.000115277 0.000021785 0.000056162 8 1 0.000093707 -0.000016654 0.000018228 9 6 0.000239396 0.000335951 0.000088181 10 1 -0.000121977 -0.000065810 -0.000055390 11 1 -0.000038438 0.000148836 -0.000016391 12 6 -0.000411542 0.000125419 0.000706839 13 6 0.000686723 -0.000231676 -0.000380649 14 1 0.000042171 -0.000093172 -0.000156031 15 1 -0.000115274 -0.000021783 -0.000056160 16 1 -0.000093706 0.000016655 -0.000018227 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706845 RMS 0.000261416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000697968 RMS 0.000156615 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= -3.74D-05 DEPred=-4.55D-05 R= 8.22D-01 SS= 1.41D+00 RLast= 4.21D-02 DXNew= 4.0363D+00 1.2635D-01 Trust test= 8.22D-01 RLast= 4.21D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00185 0.00237 0.00237 0.01261 0.01628 Eigenvalues --- 0.02681 0.02681 0.02732 0.03705 0.03707 Eigenvalues --- 0.04341 0.04916 0.05218 0.09593 0.09704 Eigenvalues --- 0.13008 0.13043 0.14728 0.16000 0.16000 Eigenvalues --- 0.16000 0.16044 0.16802 0.21841 0.21986 Eigenvalues --- 0.22000 0.25779 0.28461 0.28519 0.34888 Eigenvalues --- 0.36720 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37566 0.39482 Eigenvalues --- 0.53930 0.60685 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-3.17383402D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.84975 0.15025 Iteration 1 RMS(Cart)= 0.00616391 RMS(Int)= 0.00001930 Iteration 2 RMS(Cart)= 0.00002445 RMS(Int)= 0.00000084 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000084 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05333 0.00011 0.00035 -0.00013 0.00022 2.05355 R2 2.05372 -0.00003 0.00015 -0.00012 0.00003 2.05375 R3 2.86197 -0.00023 -0.00085 0.00020 -0.00065 2.86133 R4 2.90008 0.00009 -0.00014 0.00031 0.00016 2.90025 R5 2.48889 -0.00070 -0.00027 -0.00100 -0.00127 2.48762 R6 2.03454 0.00008 0.00014 0.00005 0.00019 2.03473 R7 2.02837 0.00002 0.00007 -0.00003 0.00004 2.02841 R8 2.02666 0.00001 0.00018 -0.00018 0.00000 2.02666 R9 2.05333 0.00011 0.00035 -0.00013 0.00022 2.05355 R10 2.05372 -0.00003 0.00015 -0.00012 0.00003 2.05375 R11 2.86197 -0.00023 -0.00085 0.00020 -0.00065 2.86133 R12 2.48889 -0.00070 -0.00027 -0.00100 -0.00127 2.48762 R13 2.03454 0.00008 0.00014 0.00005 0.00019 2.03473 R14 2.02837 0.00002 0.00007 -0.00003 0.00004 2.02841 R15 2.02666 0.00001 0.00018 -0.00018 0.00000 2.02666 A1 1.86136 0.00006 -0.00095 0.00203 0.00109 1.86245 A2 1.89086 -0.00003 0.00024 -0.00109 -0.00086 1.89000 A3 1.90731 -0.00014 -0.00004 -0.00104 -0.00108 1.90623 A4 1.89040 -0.00016 0.00008 -0.00068 -0.00060 1.88980 A5 1.90586 0.00010 -0.00005 0.00127 0.00122 1.90708 A6 2.00287 0.00017 0.00060 -0.00031 0.00029 2.00316 A7 2.21738 0.00021 0.00037 0.00055 0.00093 2.21831 A8 1.99351 -0.00026 -0.00030 -0.00113 -0.00143 1.99208 A9 2.07230 0.00004 -0.00008 0.00058 0.00050 2.07279 A10 2.11411 -0.00001 0.00054 -0.00074 -0.00020 2.11391 A11 2.14478 0.00006 0.00046 -0.00022 0.00024 2.14501 A12 2.02429 -0.00005 -0.00100 0.00097 -0.00003 2.02426 A13 1.90731 -0.00014 -0.00004 -0.00104 -0.00108 1.90623 A14 1.90586 0.00010 -0.00005 0.00127 0.00122 1.90708 A15 2.00287 0.00017 0.00060 -0.00031 0.00029 2.00316 A16 1.86136 0.00006 -0.00095 0.00203 0.00109 1.86245 A17 1.89086 -0.00003 0.00024 -0.00109 -0.00086 1.89000 A18 1.89040 -0.00016 0.00008 -0.00068 -0.00060 1.88980 A19 2.21738 0.00021 0.00037 0.00055 0.00093 2.21831 A20 1.99351 -0.00026 -0.00030 -0.00113 -0.00143 1.99208 A21 2.07230 0.00004 -0.00008 0.00058 0.00050 2.07279 A22 2.11411 -0.00001 0.00054 -0.00074 -0.00020 2.11391 A23 2.14478 0.00006 0.00046 -0.00022 0.00024 2.14501 A24 2.02429 -0.00005 -0.00100 0.00097 -0.00003 2.02426 D1 -2.12850 0.00002 0.00010 -0.01029 -0.01019 -2.13869 D2 1.01437 -0.00003 -0.00168 -0.01029 -0.01197 1.00240 D3 2.14204 0.00005 0.00105 -0.01175 -0.01071 2.13133 D4 -0.99828 0.00000 -0.00073 -0.01176 -0.01249 -1.01076 D5 0.00788 -0.00006 0.00064 -0.01268 -0.01204 -0.00416 D6 -3.13243 -0.00011 -0.00113 -0.01269 -0.01382 3.13694 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.11164 -0.00005 0.00118 -0.00256 -0.00138 1.11026 D9 -1.01413 -0.00002 0.00070 -0.00243 -0.00173 -1.01586 D10 -1.11164 0.00005 -0.00118 0.00256 0.00138 -1.11026 D11 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D12 1.01582 0.00002 -0.00048 0.00013 -0.00035 1.01547 D13 1.01413 0.00002 -0.00070 0.00243 0.00173 1.01586 D14 -1.01582 -0.00002 0.00048 -0.00013 0.00035 -1.01547 D15 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -3.13901 -0.00014 -0.00166 -0.00233 -0.00399 3.14018 D17 -0.00075 0.00004 0.00034 0.00021 0.00055 -0.00020 D18 0.00125 -0.00008 0.00019 -0.00233 -0.00214 -0.00089 D19 3.13951 0.00009 0.00219 0.00021 0.00240 -3.14127 D20 -0.00788 0.00006 -0.00064 0.01268 0.01204 0.00416 D21 3.13243 0.00011 0.00113 0.01269 0.01382 -3.13694 D22 2.12850 -0.00002 -0.00010 0.01029 0.01019 2.13869 D23 -1.01437 0.00003 0.00168 0.01029 0.01197 -1.00240 D24 -2.14204 -0.00005 -0.00105 0.01176 0.01071 -2.13133 D25 0.99828 0.00000 0.00073 0.01176 0.01249 1.01076 D26 3.13901 0.00014 0.00166 0.00233 0.00399 -3.14018 D27 0.00075 -0.00004 -0.00034 -0.00021 -0.00055 0.00020 D28 -0.00125 0.00008 -0.00019 0.00233 0.00214 0.00089 D29 -3.13951 -0.00009 -0.00219 -0.00021 -0.00240 3.14127 Item Value Threshold Converged? Maximum Force 0.000698 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.014721 0.001800 NO RMS Displacement 0.006165 0.001200 NO Predicted change in Energy=-5.179475D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.823306 0.179237 -0.034042 2 1 0 -0.546393 0.660918 0.899873 3 1 0 -1.908496 0.121400 -0.046052 4 6 0 -0.272690 -1.231202 -0.022728 5 6 0 0.546010 -1.771076 -0.900879 6 1 0 -0.608138 -1.828181 0.808203 7 1 0 0.878776 -2.786382 -0.798015 8 1 0 0.921153 -1.237682 -1.752308 9 6 0 -0.349274 1.045245 -1.209101 10 1 0 -0.626187 0.563564 -2.143016 11 1 0 0.735916 1.103083 -1.197091 12 6 0 -0.899890 2.455684 -1.220416 13 6 0 -1.718590 2.995559 -0.342264 14 1 0 -0.564442 3.052663 -2.051346 15 1 0 -2.051356 4.010864 -0.445128 16 1 0 -2.093733 2.462164 0.509165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086690 0.000000 3 H 1.086796 1.743898 0.000000 4 C 1.514148 2.122787 2.122719 0.000000 5 C 2.535775 3.217243 3.215089 1.316391 0.000000 6 H 2.187556 2.491552 2.494303 1.076733 2.063075 7 H 3.503660 4.098513 4.097502 2.084593 1.073386 8 H 2.828999 3.576652 3.572860 2.101607 1.072461 9 C 1.534745 2.152751 2.153450 2.568182 2.971229 10 H 2.152751 3.045492 2.497416 2.800316 2.892662 11 H 2.153450 2.497416 3.046557 2.800946 2.895617 12 C 2.568182 2.800316 2.800946 3.926954 4.478642 13 C 2.971229 2.892662 2.895617 4.478642 5.306720 14 H 3.520384 3.798745 3.797367 4.748886 5.081844 15 H 4.044559 3.911020 3.912493 5.551696 6.354908 16 H 2.668485 2.406533 2.412831 4.152115 5.184283 6 7 8 9 10 6 H 0.000000 7 H 2.389351 0.000000 8 H 3.040335 1.819599 0.000000 9 C 3.520384 4.044559 2.668485 0.000000 10 H 3.798745 3.911020 2.406533 1.086690 0.000000 11 H 3.797367 3.912493 2.412831 1.086796 1.743898 12 C 4.748886 5.551696 4.152115 1.514148 2.122787 13 C 5.081844 6.354908 5.184283 2.535775 3.217243 14 H 5.656993 6.143953 4.550107 2.187556 2.491552 15 H 6.143953 7.410313 6.171852 3.503660 4.098513 16 H 4.550107 6.171852 5.281350 2.828999 3.576652 11 12 13 14 15 11 H 0.000000 12 C 2.122719 0.000000 13 C 3.215089 1.316391 0.000000 14 H 2.494303 1.076733 2.063075 0.000000 15 H 4.097502 2.084593 1.073386 2.389351 0.000000 16 H 3.572860 2.101607 1.072461 3.040335 1.819599 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352604 -0.681564 0.001407 2 1 0 -0.035883 -1.249964 -0.868940 3 1 0 -0.037874 -1.246355 0.874953 4 6 0 -1.865214 -0.613366 -0.000313 5 6 0 -2.611173 0.471268 0.000481 6 1 0 -2.349335 -1.575122 -0.002889 7 1 0 -3.682667 0.407610 -0.002208 8 1 0 -2.199353 1.461506 0.002702 9 6 0 0.352604 0.681564 -0.001407 10 1 0 0.035883 1.249964 0.868940 11 1 0 0.037874 1.246355 -0.874953 12 6 0 1.865214 0.613366 0.000313 13 6 0 2.611173 -0.471268 -0.000481 14 1 0 2.349335 1.575122 0.002889 15 1 0 3.682667 -0.407610 0.002208 16 1 0 2.199353 -1.461506 -0.002702 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614944 1.6766995 1.4874389 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1965040837 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689069895 A.U. after 9 cycles Convg = 0.9015D-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 0.000082134 -0.000095828 0.000012679 2 1 -0.000041934 -0.000033330 0.000052373 3 1 0.000036980 0.000098117 -0.000001135 4 6 -0.000013657 0.000111958 0.000090817 5 6 0.000116180 -0.000035573 0.000025952 6 1 -0.000039817 -0.000005369 0.000029513 7 1 -0.000021497 -0.000030793 -0.000083058 8 1 0.000028914 -0.000021364 -0.000037698 9 6 -0.000082137 0.000095826 -0.000012682 10 1 0.000041935 0.000033328 -0.000052372 11 1 -0.000036980 -0.000098116 0.000001136 12 6 0.000013660 -0.000111957 -0.000090815 13 6 -0.000116178 0.000035574 -0.000025950 14 1 0.000039817 0.000005369 -0.000029513 15 1 0.000021494 0.000030793 0.000083057 16 1 -0.000028914 0.000021364 0.000037699 ------------------------------------------------------------------- Cartesian Forces: Max 0.000116180 RMS 0.000058669 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000176093 RMS 0.000050905 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= -3.33D-06 DEPred=-5.18D-06 R= 6.42D-01 SS= 1.41D+00 RLast= 4.23D-02 DXNew= 4.0363D+00 1.2697D-01 Trust test= 6.42D-01 RLast= 4.23D-02 DXMaxT set to 2.40D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00217 0.00237 0.00237 0.01262 0.01633 Eigenvalues --- 0.02681 0.02681 0.02928 0.03708 0.03795 Eigenvalues --- 0.04549 0.04952 0.05218 0.09595 0.09709 Eigenvalues --- 0.13008 0.14304 0.14725 0.16000 0.16000 Eigenvalues --- 0.16000 0.16051 0.16377 0.21747 0.21989 Eigenvalues --- 0.22000 0.25659 0.28364 0.28519 0.34793 Eigenvalues --- 0.36722 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37356 0.39302 Eigenvalues --- 0.53930 0.62327 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-4.15912053D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.68090 0.27100 0.04810 Iteration 1 RMS(Cart)= 0.00213730 RMS(Int)= 0.00000232 Iteration 2 RMS(Cart)= 0.00000282 RMS(Int)= 0.00000043 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000043 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05355 0.00002 0.00004 0.00005 0.00009 2.05364 R2 2.05375 -0.00004 0.00004 -0.00013 -0.00009 2.05365 R3 2.86133 0.00001 -0.00007 -0.00007 -0.00014 2.86119 R4 2.90025 0.00003 -0.00010 0.00019 0.00009 2.90033 R5 2.48762 0.00018 0.00032 -0.00011 0.00021 2.48783 R6 2.03473 0.00004 -0.00001 0.00012 0.00010 2.03483 R7 2.02841 0.00001 0.00001 0.00003 0.00004 2.02845 R8 2.02666 0.00003 0.00006 0.00004 0.00010 2.02676 R9 2.05355 0.00002 0.00004 0.00005 0.00009 2.05364 R10 2.05375 -0.00004 0.00004 -0.00013 -0.00009 2.05365 R11 2.86133 0.00001 -0.00007 -0.00007 -0.00014 2.86119 R12 2.48762 0.00018 0.00032 -0.00011 0.00021 2.48783 R13 2.03473 0.00004 -0.00001 0.00012 0.00010 2.03483 R14 2.02841 0.00001 0.00001 0.00003 0.00004 2.02845 R15 2.02666 0.00003 0.00006 0.00004 0.00010 2.02676 A1 1.86245 -0.00002 -0.00065 0.00014 -0.00051 1.86194 A2 1.89000 -0.00006 0.00035 -0.00035 0.00000 1.89000 A3 1.90623 0.00007 0.00033 0.00005 0.00038 1.90661 A4 1.88980 0.00007 0.00022 0.00014 0.00035 1.89015 A5 1.90708 -0.00009 -0.00041 -0.00009 -0.00050 1.90658 A6 2.00316 0.00003 0.00010 0.00012 0.00022 2.00338 A7 2.21831 0.00004 -0.00018 0.00029 0.00011 2.21842 A8 1.99208 -0.00005 0.00036 -0.00055 -0.00019 1.99189 A9 2.07279 0.00001 -0.00019 0.00027 0.00008 2.07287 A10 2.11391 0.00005 0.00024 0.00007 0.00030 2.11421 A11 2.14501 0.00002 0.00007 0.00009 0.00016 2.14518 A12 2.02426 -0.00007 -0.00031 -0.00016 -0.00047 2.02379 A13 1.90623 0.00007 0.00033 0.00005 0.00038 1.90661 A14 1.90708 -0.00009 -0.00041 -0.00009 -0.00050 1.90658 A15 2.00316 0.00003 0.00010 0.00012 0.00022 2.00338 A16 1.86245 -0.00002 -0.00065 0.00014 -0.00051 1.86194 A17 1.89000 -0.00006 0.00035 -0.00035 0.00000 1.89000 A18 1.88980 0.00007 0.00022 0.00014 0.00035 1.89015 A19 2.21831 0.00004 -0.00018 0.00029 0.00011 2.21842 A20 1.99208 -0.00005 0.00036 -0.00055 -0.00019 1.99189 A21 2.07279 0.00001 -0.00019 0.00027 0.00008 2.07287 A22 2.11391 0.00005 0.00024 0.00007 0.00030 2.11421 A23 2.14501 0.00002 0.00007 0.00009 0.00016 2.14518 A24 2.02426 -0.00007 -0.00031 -0.00016 -0.00047 2.02379 D1 -2.13869 -0.00003 0.00328 -0.00007 0.00321 -2.13548 D2 1.00240 -0.00001 0.00328 0.00052 0.00381 1.00621 D3 2.13133 -0.00001 0.00375 -0.00013 0.00363 2.13496 D4 -1.01076 0.00001 0.00375 0.00047 0.00422 -1.00654 D5 -0.00416 0.00004 0.00405 -0.00019 0.00385 -0.00031 D6 3.13694 0.00006 0.00405 0.00040 0.00445 3.14138 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 -3.14159 D8 1.11026 0.00004 0.00082 -0.00014 0.00068 1.11094 D9 -1.01586 0.00000 0.00078 -0.00034 0.00044 -1.01542 D10 -1.11026 -0.00004 -0.00082 0.00014 -0.00068 -1.11094 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.01547 -0.00004 -0.00004 -0.00019 -0.00023 1.01524 D13 1.01586 0.00000 -0.00078 0.00034 -0.00044 1.01542 D14 -1.01547 0.00004 0.00004 0.00019 0.00023 -1.01524 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 3.14018 0.00007 0.00074 0.00082 0.00156 -3.14145 D17 -0.00020 0.00001 -0.00007 0.00052 0.00045 0.00025 D18 -0.00089 0.00005 0.00074 0.00019 0.00094 0.00005 D19 -3.14127 -0.00001 -0.00007 -0.00011 -0.00017 -3.14144 D20 0.00416 -0.00004 -0.00405 0.00019 -0.00385 0.00031 D21 -3.13694 -0.00006 -0.00405 -0.00040 -0.00445 -3.14138 D22 2.13869 0.00003 -0.00328 0.00007 -0.00321 2.13548 D23 -1.00240 0.00001 -0.00328 -0.00052 -0.00381 -1.00621 D24 -2.13133 0.00001 -0.00375 0.00013 -0.00363 -2.13496 D25 1.01076 -0.00001 -0.00375 -0.00047 -0.00422 1.00654 D26 -3.14018 -0.00007 -0.00074 -0.00082 -0.00156 3.14145 D27 0.00020 -0.00001 0.00007 -0.00052 -0.00045 -0.00025 D28 0.00089 -0.00005 -0.00074 -0.00019 -0.00094 -0.00005 D29 3.14127 0.00001 0.00007 0.00011 0.00017 3.14144 Item Value Threshold Converged? Maximum Force 0.000176 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.005992 0.001800 NO RMS Displacement 0.002137 0.001200 NO Predicted change in Energy=-7.844934D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822276 0.179479 -0.033419 2 1 0 -0.543613 0.661129 0.900049 3 1 0 -1.907497 0.122759 -0.043352 4 6 0 -0.272624 -1.231262 -0.022732 5 6 0 0.547088 -1.770945 -0.900222 6 1 0 -0.610277 -1.828921 0.806885 7 1 0 0.878036 -2.787016 -0.798848 8 1 0 0.924324 -1.237015 -1.750454 9 6 0 -0.350303 1.045003 -1.209724 10 1 0 -0.628967 0.563353 -2.143192 11 1 0 0.734917 1.101723 -1.199791 12 6 0 -0.899956 2.455744 -1.220411 13 6 0 -1.719668 2.995428 -0.342921 14 1 0 -0.562303 3.053404 -2.050028 15 1 0 -2.050616 4.011498 -0.444295 16 1 0 -2.096904 2.461497 0.507311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086740 0.000000 3 H 1.086747 1.743567 0.000000 4 C 1.514075 2.122759 2.122877 0.000000 5 C 2.535875 3.216456 3.216416 1.316501 0.000000 6 H 2.187402 2.492684 2.492938 1.076787 2.063266 7 H 3.503860 4.098420 4.098385 2.084885 1.073407 8 H 2.829360 3.575326 3.575247 2.101843 1.072513 9 C 1.534791 2.153107 2.153093 2.568340 2.971644 10 H 2.153107 3.046007 2.497617 2.800710 2.894309 11 H 2.153093 2.497617 3.045993 2.800612 2.894347 12 C 2.568340 2.800710 2.800612 3.927085 4.478991 13 C 2.971644 2.894309 2.894347 4.478991 5.307267 14 H 3.520475 3.798194 3.798022 4.748916 5.082042 15 H 4.044998 3.911942 3.911973 5.552073 6.355517 16 H 2.669208 2.410037 2.410145 4.152760 5.185114 6 7 8 9 10 6 H 0.000000 7 H 2.389853 0.000000 8 H 3.040614 1.819396 0.000000 9 C 3.520475 4.044998 2.669208 0.000000 10 H 3.798194 3.911942 2.410037 1.086740 0.000000 11 H 3.798022 3.911973 2.410145 1.086747 1.743567 12 C 4.748916 5.552073 4.152760 1.514075 2.122759 13 C 5.082042 6.355517 5.185114 2.535875 3.216456 14 H 5.656974 6.144146 4.550549 2.187402 2.492684 15 H 6.144146 7.410972 6.172780 3.503860 4.098419 16 H 4.550549 6.172780 5.282453 2.829360 3.575326 11 12 13 14 15 11 H 0.000000 12 C 2.122877 0.000000 13 C 3.216416 1.316501 0.000000 14 H 2.492938 1.076787 2.063266 0.000000 15 H 4.098385 2.084885 1.073407 2.389853 0.000000 16 H 3.575247 2.101843 1.072513 3.040614 1.819396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352727 -0.681527 0.000081 2 1 0 -0.036807 -1.248379 -0.871628 3 1 0 -0.036789 -1.248154 0.871939 4 6 0 -1.865269 -0.613410 -0.000052 5 6 0 -2.611464 0.471195 0.000035 6 1 0 -2.349183 -1.575333 -0.000141 7 1 0 -3.682991 0.407684 0.000060 8 1 0 -2.199944 1.461616 -0.000010 9 6 0 0.352727 0.681527 -0.000081 10 1 0 0.036807 1.248379 0.871628 11 1 0 0.036789 1.248154 -0.871939 12 6 0 1.865269 0.613410 0.000052 13 6 0 2.611464 -0.471195 -0.000035 14 1 0 2.349183 1.575333 0.000141 15 1 0 3.682991 -0.407684 -0.000060 16 1 0 2.199944 -1.461616 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614108 1.6764170 1.4872040 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1857929909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689070660 A.U. after 8 cycles Convg = 0.7363D-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 0.000008661 0.000011413 0.000008473 2 1 -0.000003678 0.000009500 -0.000000873 3 1 0.000005445 -0.000007495 0.000001036 4 6 -0.000006616 -0.000014366 -0.000020614 5 6 0.000007164 -0.000002935 0.000012574 6 1 -0.000003135 0.000000381 -0.000002636 7 1 0.000003586 0.000001969 0.000001754 8 1 -0.000009640 -0.000000561 -0.000003025 9 6 -0.000008660 -0.000011413 -0.000008473 10 1 0.000003679 -0.000009500 0.000000874 11 1 -0.000005444 0.000007494 -0.000001036 12 6 0.000006614 0.000014366 0.000020613 13 6 -0.000007165 0.000002935 -0.000012574 14 1 0.000003136 -0.000000381 0.000002636 15 1 -0.000003585 -0.000001969 -0.000001754 16 1 0.000009641 0.000000561 0.000003025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020614 RMS 0.000007908 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000011233 RMS 0.000004905 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= -7.65D-07 DEPred=-7.84D-07 R= 9.75D-01 Trust test= 9.75D-01 RLast= 1.39D-02 DXMaxT set to 2.40D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00237 0.01262 0.01649 Eigenvalues --- 0.02681 0.02681 0.03141 0.03705 0.03754 Eigenvalues --- 0.04557 0.04922 0.05218 0.09597 0.09713 Eigenvalues --- 0.13010 0.14767 0.15207 0.15946 0.16000 Eigenvalues --- 0.16000 0.16000 0.16198 0.21635 0.21988 Eigenvalues --- 0.22000 0.25669 0.28401 0.28519 0.34608 Eigenvalues --- 0.36724 0.37177 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37246 0.39213 Eigenvalues --- 0.53930 0.62540 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-4.99624295D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.90101 0.06578 0.02856 0.00464 Iteration 1 RMS(Cart)= 0.00012969 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05364 0.00000 -0.00001 0.00001 0.00001 2.05365 R2 2.05365 -0.00001 0.00001 -0.00003 -0.00002 2.05364 R3 2.86119 0.00001 0.00001 0.00003 0.00004 2.86122 R4 2.90033 0.00000 -0.00002 0.00002 0.00000 2.90034 R5 2.48783 -0.00001 0.00001 -0.00003 -0.00002 2.48781 R6 2.03483 0.00000 -0.00001 0.00001 0.00000 2.03483 R7 2.02845 0.00000 0.00000 0.00000 0.00000 2.02844 R8 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R9 2.05364 0.00000 -0.00001 0.00001 0.00001 2.05365 R10 2.05365 -0.00001 0.00001 -0.00003 -0.00002 2.05364 R11 2.86119 0.00001 0.00001 0.00003 0.00004 2.86122 R12 2.48783 -0.00001 0.00001 -0.00003 -0.00002 2.48781 R13 2.03483 0.00000 -0.00001 0.00001 0.00000 2.03483 R14 2.02845 0.00000 0.00000 0.00000 0.00000 2.02844 R15 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 A1 1.86194 0.00000 -0.00001 0.00001 -0.00001 1.86193 A2 1.89000 0.00001 0.00004 0.00006 0.00010 1.89009 A3 1.90661 -0.00001 0.00000 -0.00001 -0.00001 1.90660 A4 1.89015 -0.00001 -0.00001 -0.00007 -0.00008 1.89007 A5 1.90658 0.00000 0.00001 -0.00001 0.00000 1.90658 A6 2.00338 0.00000 -0.00001 0.00001 0.00000 2.00338 A7 2.21842 0.00001 -0.00003 0.00005 0.00002 2.21844 A8 1.99189 0.00000 0.00006 -0.00007 -0.00002 1.99188 A9 2.07287 0.00000 -0.00003 0.00002 -0.00001 2.07287 A10 2.11421 0.00000 -0.00001 0.00003 0.00002 2.11423 A11 2.14518 -0.00001 -0.00001 -0.00002 -0.00003 2.14515 A12 2.02379 0.00000 0.00002 -0.00001 0.00001 2.02381 A13 1.90661 -0.00001 0.00000 -0.00001 -0.00001 1.90660 A14 1.90658 0.00000 0.00001 -0.00001 0.00000 1.90658 A15 2.00338 0.00000 -0.00001 0.00001 0.00000 2.00338 A16 1.86194 0.00000 -0.00001 0.00001 -0.00001 1.86193 A17 1.89000 0.00001 0.00004 0.00006 0.00010 1.89009 A18 1.89015 -0.00001 -0.00001 -0.00007 -0.00008 1.89007 A19 2.21842 0.00001 -0.00003 0.00005 0.00002 2.21844 A20 1.99189 0.00000 0.00006 -0.00007 -0.00002 1.99188 A21 2.07287 0.00000 -0.00003 0.00002 -0.00001 2.07287 A22 2.11421 0.00000 -0.00001 0.00003 0.00002 2.11423 A23 2.14518 -0.00001 -0.00001 -0.00002 -0.00003 2.14515 A24 2.02379 0.00000 0.00002 -0.00001 0.00001 2.02381 D1 -2.13548 0.00000 0.00002 0.00032 0.00035 -2.13514 D2 1.00621 0.00000 -0.00003 0.00023 0.00020 1.00640 D3 2.13496 0.00000 0.00003 0.00032 0.00034 2.13530 D4 -1.00654 0.00000 -0.00003 0.00022 0.00020 -1.00634 D5 -0.00031 0.00000 0.00004 0.00037 0.00041 0.00010 D6 3.14138 0.00000 -0.00002 0.00028 0.00026 -3.14154 D7 -3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D8 1.11094 0.00000 0.00002 0.00000 0.00001 1.11095 D9 -1.01542 0.00001 0.00004 0.00009 0.00012 -1.01530 D10 -1.11094 0.00000 -0.00002 0.00000 -0.00001 -1.11095 D11 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D12 1.01524 0.00001 0.00002 0.00009 0.00011 1.01535 D13 1.01542 -0.00001 -0.00004 -0.00009 -0.00012 1.01530 D14 -1.01524 -0.00001 -0.00002 -0.00009 -0.00011 -1.01535 D15 3.14159 0.00000 0.00000 0.00000 0.00000 3.14159 D16 -3.14145 0.00000 -0.00007 -0.00011 -0.00018 3.14156 D17 0.00025 -0.00001 -0.00005 -0.00028 -0.00033 -0.00008 D18 0.00005 0.00000 -0.00002 -0.00001 -0.00003 0.00002 D19 -3.14144 -0.00001 0.00000 -0.00018 -0.00018 3.14157 D20 0.00031 0.00000 -0.00004 -0.00037 -0.00041 -0.00010 D21 -3.14138 0.00000 0.00002 -0.00028 -0.00026 3.14154 D22 2.13548 0.00000 -0.00002 -0.00032 -0.00035 2.13514 D23 -1.00621 0.00000 0.00003 -0.00023 -0.00020 -1.00640 D24 -2.13496 0.00000 -0.00003 -0.00032 -0.00034 -2.13530 D25 1.00654 0.00000 0.00003 -0.00022 -0.00020 1.00634 D26 3.14145 0.00000 0.00007 0.00011 0.00018 -3.14156 D27 -0.00025 0.00001 0.00005 0.00028 0.00033 0.00008 D28 -0.00005 0.00000 0.00002 0.00001 0.00003 -0.00002 D29 3.14144 0.00001 0.00000 0.00018 0.00018 -3.14157 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000005 0.000300 YES Maximum Displacement 0.000332 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.094612D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0867 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0867 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5141 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5348 -DE/DX = 0.0 ! ! R5 R(4,5) 1.3165 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0768 -DE/DX = 0.0 ! ! R7 R(5,7) 1.0734 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0725 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0725 -DE/DX = 0.0 ! ! A1 A(2,1,3) 106.6811 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.2888 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.2407 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.2976 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.2392 -DE/DX = 0.0 ! ! A6 A(4,1,9) 114.7854 -DE/DX = 0.0 ! ! A7 A(1,4,5) 127.1061 -DE/DX = 0.0 ! ! A8 A(1,4,6) 114.127 -DE/DX = 0.0 ! ! A9 A(5,4,6) 118.7669 -DE/DX = 0.0 ! ! A10 A(4,5,7) 121.1355 -DE/DX = 0.0 ! ! A11 A(4,5,8) 122.9096 -DE/DX = 0.0 ! ! A12 A(7,5,8) 115.9549 -DE/DX = 0.0 ! ! A13 A(1,9,10) 109.2407 -DE/DX = 0.0 ! ! A14 A(1,9,11) 109.2392 -DE/DX = 0.0 ! ! A15 A(1,9,12) 114.7854 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6811 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2888 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2976 -DE/DX = 0.0 ! ! A19 A(9,12,13) 127.1061 -DE/DX = 0.0 ! ! A20 A(9,12,14) 114.127 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7669 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.1355 -DE/DX = 0.0 ! ! A23 A(12,13,16) 122.9096 -DE/DX = 0.0 ! ! A24 A(15,13,16) 115.9549 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -122.3543 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 57.6514 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 122.3239 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -57.6705 -DE/DX = 0.0 ! ! D5 D(9,1,4,5) -0.0175 -DE/DX = 0.0 ! ! D6 D(9,1,4,6) -180.0119 -DE/DX = 0.0 ! ! D7 D(2,1,9,10) 180.0 -DE/DX = 0.0 ! ! D8 D(2,1,9,11) 63.6519 -DE/DX = 0.0 ! ! D9 D(2,1,9,12) -58.1792 -DE/DX = 0.0 ! ! D10 D(3,1,9,10) -63.6519 -DE/DX = 0.0 ! ! D11 D(3,1,9,11) 180.0 -DE/DX = 0.0 ! ! D12 D(3,1,9,12) 58.1689 -DE/DX = 0.0 ! ! D13 D(4,1,9,10) 58.1792 -DE/DX = 0.0 ! ! D14 D(4,1,9,11) -58.1689 -DE/DX = 0.0 ! ! D15 D(4,1,9,12) 180.0 -DE/DX = 0.0 ! ! D16 D(1,4,5,7) 180.0084 -DE/DX = 0.0 ! ! D17 D(1,4,5,8) 0.0145 -DE/DX = 0.0 ! ! D18 D(6,4,5,7) 0.0026 -DE/DX = 0.0 ! ! D19 D(6,4,5,8) 180.0087 -DE/DX = 0.0 ! ! D20 D(1,9,12,13) 0.0175 -DE/DX = 0.0 ! ! D21 D(1,9,12,14) 180.0119 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 122.3543 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -57.6514 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -122.3239 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 57.6705 -DE/DX = 0.0 ! ! D26 D(9,12,13,15) -180.0084 -DE/DX = 0.0 ! ! D27 D(9,12,13,16) -0.0145 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.0026 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -180.0087 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822276 0.179479 -0.033419 2 1 0 -0.543613 0.661129 0.900049 3 1 0 -1.907497 0.122759 -0.043352 4 6 0 -0.272624 -1.231262 -0.022732 5 6 0 0.547088 -1.770945 -0.900222 6 1 0 -0.610277 -1.828921 0.806885 7 1 0 0.878036 -2.787016 -0.798848 8 1 0 0.924324 -1.237015 -1.750454 9 6 0 -0.350303 1.045003 -1.209724 10 1 0 -0.628967 0.563353 -2.143192 11 1 0 0.734917 1.101723 -1.199791 12 6 0 -0.899956 2.455744 -1.220411 13 6 0 -1.719668 2.995428 -0.342921 14 1 0 -0.562303 3.053404 -2.050028 15 1 0 -2.050616 4.011498 -0.444295 16 1 0 -2.096904 2.461497 0.507311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086740 0.000000 3 H 1.086747 1.743567 0.000000 4 C 1.514075 2.122759 2.122877 0.000000 5 C 2.535875 3.216456 3.216416 1.316501 0.000000 6 H 2.187402 2.492684 2.492938 1.076787 2.063266 7 H 3.503860 4.098420 4.098385 2.084885 1.073407 8 H 2.829360 3.575326 3.575247 2.101843 1.072513 9 C 1.534791 2.153107 2.153093 2.568340 2.971644 10 H 2.153107 3.046007 2.497617 2.800710 2.894309 11 H 2.153093 2.497617 3.045993 2.800612 2.894347 12 C 2.568340 2.800710 2.800612 3.927085 4.478991 13 C 2.971644 2.894309 2.894347 4.478991 5.307267 14 H 3.520475 3.798194 3.798022 4.748916 5.082042 15 H 4.044998 3.911942 3.911973 5.552073 6.355517 16 H 2.669208 2.410037 2.410145 4.152760 5.185114 6 7 8 9 10 6 H 0.000000 7 H 2.389853 0.000000 8 H 3.040614 1.819396 0.000000 9 C 3.520475 4.044998 2.669208 0.000000 10 H 3.798194 3.911942 2.410037 1.086740 0.000000 11 H 3.798022 3.911973 2.410145 1.086747 1.743567 12 C 4.748916 5.552073 4.152760 1.514075 2.122759 13 C 5.082042 6.355517 5.185114 2.535875 3.216456 14 H 5.656974 6.144146 4.550549 2.187402 2.492684 15 H 6.144146 7.410972 6.172780 3.503860 4.098419 16 H 4.550549 6.172780 5.282453 2.829360 3.575326 11 12 13 14 15 11 H 0.000000 12 C 2.122877 0.000000 13 C 3.216416 1.316501 0.000000 14 H 2.492938 1.076787 2.063266 0.000000 15 H 4.098385 2.084885 1.073407 2.389853 0.000000 16 H 3.575247 2.101843 1.072513 3.040614 1.819396 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.352727 -0.681527 0.000081 2 1 0 -0.036807 -1.248379 -0.871628 3 1 0 -0.036789 -1.248154 0.871939 4 6 0 -1.865269 -0.613410 -0.000052 5 6 0 -2.611464 0.471195 0.000035 6 1 0 -2.349183 -1.575333 -0.000141 7 1 0 -3.682991 0.407684 0.000060 8 1 0 -2.199944 1.461616 -0.000010 9 6 0 0.352727 0.681527 -0.000081 10 1 0 0.036807 1.248379 0.871628 11 1 0 0.036789 1.248154 -0.871939 12 6 0 1.865269 0.613410 0.000052 13 6 0 2.611464 -0.471195 -0.000035 14 1 0 2.349183 1.575333 0.000141 15 1 0 3.682991 -0.407684 -0.000060 16 1 0 2.199944 -1.461616 0.000010 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3614108 1.6764170 1.4872040 ********************************************************************** 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 -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97103 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57492 -0.51287 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35810 Alpha virt. eigenvalues -- 0.19332 0.19657 0.27679 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32066 0.33540 0.34754 0.36336 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52211 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89157 0.89316 0.92652 Alpha virt. eigenvalues -- 0.95012 0.98937 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08906 1.09257 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26697 1.27502 1.32668 1.34245 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39911 1.43164 1.46120 Alpha virt. eigenvalues -- 1.48547 1.51031 1.51822 1.63341 1.65238 Alpha virt. eigenvalues -- 1.73448 1.75684 2.00389 2.02910 2.21540 Alpha virt. eigenvalues -- 2.71090 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.433084 0.384246 0.384250 0.277190 -0.070126 -0.042502 2 H 0.384246 0.508643 -0.029541 -0.048098 0.000965 -0.000715 3 H 0.384250 -0.029541 0.508611 -0.048076 0.000961 -0.000714 4 C 0.277190 -0.048098 -0.048076 5.232699 0.547287 0.404361 5 C -0.070126 0.000965 0.000961 0.547287 5.208951 -0.044729 6 H -0.042502 -0.000715 -0.000714 0.404361 -0.044729 0.462459 7 H 0.002532 -0.000051 -0.000051 -0.051215 0.397389 -0.002738 8 H -0.002792 0.000052 0.000052 -0.051203 0.399104 0.002247 9 C 0.253794 -0.043992 -0.043994 -0.068933 -0.005779 0.002377 10 H -0.043992 0.003389 -0.002966 -0.000253 0.000898 -0.000004 11 H -0.043994 -0.002966 0.003388 -0.000250 0.000898 -0.000004 12 C -0.068933 -0.000253 -0.000250 0.003224 0.000026 -0.000038 13 C -0.005779 0.000898 0.000898 0.000026 -0.000006 0.000003 14 H 0.002377 -0.000004 -0.000004 -0.000038 0.000003 0.000000 15 H 0.000057 -0.000017 -0.000017 0.000000 0.000000 0.000000 16 H 0.000771 0.000415 0.000414 0.000024 -0.000001 0.000004 7 8 9 10 11 12 1 C 0.002532 -0.002792 0.253794 -0.043992 -0.043994 -0.068933 2 H -0.000051 0.000052 -0.043992 0.003389 -0.002966 -0.000253 3 H -0.000051 0.000052 -0.043994 -0.002966 0.003388 -0.000250 4 C -0.051215 -0.051203 -0.068933 -0.000253 -0.000250 0.003224 5 C 0.397389 0.399104 -0.005779 0.000898 0.000898 0.000026 6 H -0.002738 0.002247 0.002377 -0.000004 -0.000004 -0.000038 7 H 0.465052 -0.022284 0.000057 -0.000017 -0.000017 0.000000 8 H -0.022284 0.465833 0.000771 0.000415 0.000414 0.000024 9 C 0.000057 0.000771 5.433084 0.384246 0.384250 0.277190 10 H -0.000017 0.000415 0.384246 0.508643 -0.029541 -0.048098 11 H -0.000017 0.000414 0.384250 -0.029541 0.508611 -0.048076 12 C 0.000000 0.000024 0.277190 -0.048098 -0.048076 5.232699 13 C 0.000000 -0.000001 -0.070126 0.000965 0.000961 0.547287 14 H 0.000000 0.000004 -0.042502 -0.000715 -0.000714 0.404361 15 H 0.000000 0.000000 0.002532 -0.000051 -0.000051 -0.051215 16 H 0.000000 0.000000 -0.002792 0.000052 0.000052 -0.051203 13 14 15 16 1 C -0.005779 0.002377 0.000057 0.000771 2 H 0.000898 -0.000004 -0.000017 0.000415 3 H 0.000898 -0.000004 -0.000017 0.000414 4 C 0.000026 -0.000038 0.000000 0.000024 5 C -0.000006 0.000003 0.000000 -0.000001 6 H 0.000003 0.000000 0.000000 0.000004 7 H 0.000000 0.000000 0.000000 0.000000 8 H -0.000001 0.000004 0.000000 0.000000 9 C -0.070126 -0.042502 0.002532 -0.002792 10 H 0.000965 -0.000715 -0.000051 0.000052 11 H 0.000961 -0.000714 -0.000051 0.000052 12 C 0.547287 0.404361 -0.051215 -0.051203 13 C 5.208951 -0.044729 0.397389 0.399104 14 H -0.044729 0.462459 -0.002738 0.002247 15 H 0.397389 -0.002738 0.465052 -0.022284 16 H 0.399104 0.002247 -0.022284 0.465833 Mulliken atomic charges: 1 1 C -0.460183 2 H 0.227031 3 H 0.227038 4 C -0.196744 5 C -0.435840 6 H 0.219992 7 H 0.211343 8 H 0.207363 9 C -0.460183 10 H 0.227031 11 H 0.227038 12 C -0.196744 13 C -0.435840 14 H 0.219992 15 H 0.211343 16 H 0.207363 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006114 4 C 0.023249 5 C -0.017134 9 C -0.006114 12 C 0.023249 13 C -0.017134 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 817.1112 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= -38.3123 YY= -35.9382 ZZ= -42.4109 XY= 0.3892 XZ= 0.0005 YZ= 0.0001 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5748 YY= 2.9489 ZZ= -3.5238 XY= 0.3892 XZ= 0.0005 YZ= 0.0001 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= -838.4023 YYYY= -164.3784 ZZZZ= -56.7002 XXXY= -0.1427 XXXZ= -0.0012 YYYX= 3.2400 YYYZ= 0.0013 ZZZX= 0.0005 ZZZY= -0.0009 XXYY= -168.3084 XXZZ= -184.6177 YYZZ= -37.7092 XXYZ= 0.0021 YYXZ= 0.0020 ZZXY= 0.1449 N-N= 2.171857929909D+02 E-N=-9.725176934921D+02 KE= 2.312755386986D+02 1|1|UNPC-CHWS-272|FOpt|RHF|3-21G|C6H10|LKB110|04-Feb-2013|0||# opt hf/ 3-21g geom=connectivity||anti3_opt_321G_mon||0,1|C,-0.8222764073,0.179 4787006,-0.0334194423|H,-0.5436130715,0.6611292468,0.900048584|H,-1.90 74969043,0.1227590784,-0.0433522191|C,-0.2726241483,-1.2312622303,-0.0 227319108|C,0.5470879226,-1.7709454207,-0.9002222309|H,-0.6102765946,- 1.8289214246,0.8068847463|H,0.8780364649,-2.7870160126,-0.7988479148|H ,0.9243239947,-1.2370147335,-1.7504542909|C,-0.3503034969,1.0450034918 ,-1.2097238963|H,-0.628966839,0.563352953,-2.1431919252|H,0.7349169994 ,1.1017231148,-1.1997911207|C,-0.8999557503,2.4557444243,-1.2204114212 |C,-1.7196678457,2.9954276027,-0.3429211165|H,-0.5623032954,3.05340362 37,-2.0500280712|H,-2.0506163997,4.0114981902,-0.4442954384|H,-2.09690 39387,2.4614969055,0.5073109279||Version=EM64W-G09RevC.01|State=1-A|HF =-231.6890707|RMSD=7.363e-009|RMSF=7.908e-006|Dipole=0.,0.,0.|Quadrupo le=-1.059032,0.2565207,0.8025113,-0.4720316,-1.9875249,-0.9599335|PG=C 01 [X(C6H10)]||@ IT IS UNWORTHY OF EXCELLENT MEN TO LOSE HOURS LIKE SLAVES IN THE LABOR OF CALCULATION WHICH COULD BE SAFELY RELEGATED TO ANYONE ELSE IF A MACHINE WERE USED. -- G.W. VON LEIBNIZ Job cpu time: 0 days 0 hours 0 minutes 17.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 04 20:53:12 2013.