Entering Link 1 = C:\G09W\l1.exe PID= 4260. 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 11-Mar-2013 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=2GB %chk=H:\3rdyearlabsmod3\Cope_Rearrangement\1_5_hexadiene_gauche6\1_5_hexadiene_g auche6_HF_3_21G_opt.chk -------------- # opt hf/3-21g -------------- 1/18=20,19=15,38=1/1,3; 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; -------------------------------------------- 1-5 hexadiene HF gauche 6 3-21G optimisation -------------------------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -3.87245 0.36981 -0.84261 H -4.57008 1.1811 -0.83879 H -3.87519 -0.34191 -0.04364 C -2.98145 1.26803 -3.00928 C -3.27437 0.54832 -4.33887 H -3.73383 2.00758 -2.83074 H -2.02279 1.74026 -3.063 H -3.26026 1.2582 -5.13936 H -2.52843 -0.19907 -4.51176 C -4.66121 -0.11741 -4.26754 C -5.43351 0.04206 -3.16541 H -5.01501 -0.70588 -5.08816 H -5.0797 0.63053 -2.34479 H -6.39709 -0.4205 -3.11585 C -2.98539 0.2437 -1.85937 H -2.28776 -0.56759 -1.86318 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(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.54 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.07 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(5,8) 1.07 estimate D2E/DX2 ! ! R9 R(5,9) 1.07 estimate D2E/DX2 ! ! R10 R(5,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,5,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,5,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,5,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,5,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,5,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,5,10) 109.4712 estimate D2E/DX2 ! ! A16 A(5,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(5,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -0.0002 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 179.9998 estimate D2E/DX2 ! ! D3 D(3,1,15,4) 180.0 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.0 estimate D2E/DX2 ! ! D5 D(6,4,5,8) 60.66 estimate D2E/DX2 ! ! D6 D(6,4,5,9) -179.34 estimate D2E/DX2 ! ! D7 D(6,4,5,10) -59.34 estimate D2E/DX2 ! ! D8 D(7,4,5,8) -59.34 estimate D2E/DX2 ! ! D9 D(7,4,5,9) 60.66 estimate D2E/DX2 ! ! D10 D(7,4,5,10) -179.34 estimate D2E/DX2 ! ! D11 D(15,4,5,8) -179.34 estimate D2E/DX2 ! ! D12 D(15,4,5,9) -59.34 estimate D2E/DX2 ! ! D13 D(15,4,5,10) 60.66 estimate D2E/DX2 ! ! D14 D(5,4,15,1) -119.34 estimate D2E/DX2 ! ! D15 D(5,4,15,16) 60.66 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 0.66 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -179.34 estimate D2E/DX2 ! ! D18 D(7,4,15,1) 120.66 estimate D2E/DX2 ! ! D19 D(7,4,15,16) -59.34 estimate D2E/DX2 ! ! D20 D(4,5,10,11) 2.96 estimate D2E/DX2 ! ! D21 D(4,5,10,12) -177.04 estimate D2E/DX2 ! ! D22 D(8,5,10,11) -117.04 estimate D2E/DX2 ! ! D23 D(8,5,10,12) 62.96 estimate D2E/DX2 ! ! D24 D(9,5,10,11) 122.96 estimate D2E/DX2 ! ! D25 D(9,5,10,12) -57.04 estimate D2E/DX2 ! ! D26 D(5,10,11,13) 0.0002 estimate D2E/DX2 ! ! D27 D(5,10,11,14) 180.0 estimate D2E/DX2 ! ! D28 D(12,10,11,13) -179.9998 estimate D2E/DX2 ! ! D29 D(12,10,11,14) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.872445 0.369810 -0.842607 2 1 0 -4.570078 1.181102 -0.838793 3 1 0 -3.875186 -0.341906 -0.043637 4 6 0 -2.981447 1.268034 -3.009285 5 6 0 -3.274372 0.548319 -4.338873 6 1 0 -3.733835 2.007584 -2.830737 7 1 0 -2.022794 1.740261 -3.062997 8 1 0 -3.260258 1.258199 -5.139355 9 1 0 -2.528433 -0.199066 -4.511759 10 6 0 -4.661207 -0.117415 -4.267540 11 6 0 -5.433508 0.042060 -3.165413 12 1 0 -5.015015 -0.705884 -5.088164 13 1 0 -5.079701 0.630532 -2.344790 14 1 0 -6.397088 -0.420495 -3.115850 15 6 0 -2.985391 0.243695 -1.859365 16 1 0 -2.287757 -0.567595 -1.863178 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 C 3.551540 3.785476 4.427475 1.540000 0.000000 6 H 2.579569 2.313053 3.648014 1.070000 2.148263 7 H 3.198356 3.427594 4.108930 1.070000 2.148263 8 H 4.430130 4.496267 5.376320 2.148263 1.070000 9 H 3.948755 4.423105 4.668861 2.148263 1.070000 10 C 3.548197 3.667528 4.302277 2.514809 1.540000 11 C 2.817759 2.730584 3.510169 2.745904 2.509019 12 H 4.526294 4.670743 5.184491 3.514753 2.272510 13 H 1.944735 1.682519 2.773409 2.291425 2.691159 14 H 3.487985 3.329875 3.975508 3.811704 3.490808 15 C 1.355200 2.105120 2.105120 1.540000 2.514809 16 H 2.105120 3.052261 2.425200 2.272510 2.889246 6 7 8 9 10 6 H 0.000000 7 H 1.747303 0.000000 8 H 2.472968 2.464744 0.000000 9 H 3.024588 2.472968 1.747303 0.000000 10 C 2.727644 3.444286 2.148263 2.148263 0.000000 11 C 2.619958 3.811475 3.177807 3.210958 1.355200 12 H 3.755038 4.363292 2.634277 2.602345 1.070000 13 H 1.985893 3.330466 3.393219 3.448617 2.105120 14 H 3.615214 4.879150 4.092956 4.118748 2.105120 15 C 2.148263 2.148263 3.444286 2.727644 2.956022 16 H 3.107870 2.614569 3.874612 2.684906 3.408355 11 12 13 14 15 11 C 0.000000 12 H 2.105120 0.000000 13 H 1.070000 3.052261 0.000000 14 H 1.070000 2.425200 1.853294 0.000000 15 C 2.782030 3.930167 2.184357 3.695887 0.000000 16 H 3.458793 4.225825 3.076103 4.298538 1.070000 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 2.002743 0.503489 0.004629 2 1 0 1.906167 0.856412 -1.000865 3 1 0 2.727895 0.941691 0.658108 4 6 0 0.162952 -1.129189 -0.490050 5 6 0 -1.246006 -0.928397 0.098270 6 1 0 0.218664 -0.660360 -1.450256 7 1 0 0.361040 -2.175730 -0.592090 8 1 0 -1.970184 -1.376645 -0.549448 9 1 0 -1.298230 -1.387317 1.063446 10 6 0 -1.537524 0.578038 0.229689 11 6 0 -0.630156 1.484508 -0.207990 12 1 0 -2.456486 0.909012 0.666570 13 1 0 0.288805 1.153533 -0.644873 14 1 0 -0.832705 2.531186 -0.116680 15 6 0 1.206629 -0.498506 0.450471 16 1 0 1.303207 -0.851431 1.455964 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2089999 3.1928142 2.2421820 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 228.3533396759 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) = -231.650790418 A.U. after 13 cycles Convg = 0.6374D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17754 -11.16681 -11.16574 -11.16497 -11.15912 Alpha occ. eigenvalues -- -11.14514 -1.10494 -1.02680 -0.97264 -0.86561 Alpha occ. eigenvalues -- -0.77876 -0.72964 -0.67177 -0.62742 -0.61874 Alpha occ. eigenvalues -- -0.56062 -0.55020 -0.53470 -0.49067 -0.48674 Alpha occ. eigenvalues -- -0.46575 -0.36659 -0.32038 Alpha virt. eigenvalues -- 0.17139 0.20018 0.28642 0.29163 0.31075 Alpha virt. eigenvalues -- 0.32703 0.35986 0.36410 0.36637 0.37750 Alpha virt. eigenvalues -- 0.38580 0.41024 0.43622 0.49719 0.54707 Alpha virt. eigenvalues -- 0.58344 0.59932 0.89036 0.93061 0.95102 Alpha virt. eigenvalues -- 0.96205 0.98297 1.01512 1.02350 1.05254 Alpha virt. eigenvalues -- 1.06721 1.09122 1.11307 1.12665 1.18249 Alpha virt. eigenvalues -- 1.20927 1.24588 1.30913 1.33156 1.34657 Alpha virt. eigenvalues -- 1.36259 1.39206 1.39851 1.42106 1.43241 Alpha virt. eigenvalues -- 1.46398 1.50300 1.61955 1.65982 1.69050 Alpha virt. eigenvalues -- 1.81100 1.83534 2.05508 2.12022 2.26262 Alpha virt. eigenvalues -- 2.59076 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.286923 0.405189 0.395790 -0.086682 0.001803 0.001283 2 H 0.405189 0.470559 -0.017170 -0.001022 0.000229 0.001956 3 H 0.395790 -0.017170 0.452845 0.002633 -0.000089 0.000097 4 C -0.086682 -0.001022 0.002633 5.473396 0.242511 0.394847 5 C 0.001803 0.000229 -0.000089 0.242511 5.449016 -0.043588 6 H 0.001283 0.001956 0.000097 0.394847 -0.043588 0.488501 7 H 0.001264 -0.000061 -0.000059 0.393756 -0.042264 -0.021219 8 H -0.000079 -0.000004 0.000001 -0.040238 0.387639 -0.002165 9 H 0.000162 0.000003 0.000002 -0.042828 0.382238 0.003291 10 C 0.001642 0.000329 -0.000027 -0.082839 0.275085 -0.000570 11 C -0.044443 -0.007253 0.000942 -0.012098 -0.078327 -0.001291 12 H -0.000036 -0.000003 0.000000 0.002047 -0.032162 -0.000019 13 H -0.017262 -0.002967 0.000301 -0.007077 -0.003560 -0.000698 14 H 0.000724 0.000122 -0.000028 0.000050 0.002777 0.000009 15 C 0.535965 -0.058533 -0.048555 0.279996 -0.098004 -0.048319 16 H -0.037131 0.001875 -0.001336 -0.030064 -0.000115 0.001645 7 8 9 10 11 12 1 C 0.001264 -0.000079 0.000162 0.001642 -0.044443 -0.000036 2 H -0.000061 -0.000004 0.000003 0.000329 -0.007253 -0.000003 3 H -0.000059 0.000001 0.000002 -0.000027 0.000942 0.000000 4 C 0.393756 -0.040238 -0.042828 -0.082839 -0.012098 0.002047 5 C -0.042264 0.387639 0.382238 0.275085 -0.078327 -0.032162 6 H -0.021219 -0.002165 0.003291 -0.000570 -0.001291 -0.000019 7 H 0.474362 -0.001694 -0.000997 0.003533 0.000079 -0.000026 8 H -0.001694 0.495724 -0.025261 -0.045101 0.001037 -0.000275 9 H -0.000997 -0.025261 0.510174 -0.046951 0.001442 -0.000643 10 C 0.003533 -0.045101 -0.046951 5.289091 0.539235 0.403304 11 C 0.000079 0.001037 0.001442 0.539235 5.264784 -0.040925 12 H -0.000026 -0.000275 -0.000643 0.403304 -0.040925 0.452928 13 H 0.000405 0.000009 0.000150 -0.057304 0.411621 0.001991 14 H -0.000001 -0.000056 -0.000050 -0.048057 0.395793 -0.001786 15 C -0.040530 0.003859 -0.001445 0.002780 -0.035401 -0.000141 16 H -0.000412 -0.000018 0.001356 0.000192 0.000104 -0.000007 13 14 15 16 1 C -0.017262 0.000724 0.535965 -0.037131 2 H -0.002967 0.000122 -0.058533 0.001875 3 H 0.000301 -0.000028 -0.048555 -0.001336 4 C -0.007077 0.000050 0.279996 -0.030064 5 C -0.003560 0.002777 -0.098004 -0.000115 6 H -0.000698 0.000009 -0.048319 0.001645 7 H 0.000405 -0.000001 -0.040530 -0.000412 8 H 0.000009 -0.000056 0.003859 -0.000018 9 H 0.000150 -0.000050 -0.001445 0.001356 10 C -0.057304 -0.048057 0.002780 0.000192 11 C 0.411621 0.395793 -0.035401 0.000104 12 H 0.001991 -0.001786 -0.000141 -0.000007 13 H 0.489140 -0.020300 -0.017042 0.000396 14 H -0.020300 0.467354 0.000386 -0.000005 15 C -0.017042 0.000386 5.317324 0.399306 16 H 0.000396 -0.000005 0.399306 0.436738 Mulliken atomic charges: 1 1 C -0.445112 2 H 0.206751 3 H 0.214654 4 C -0.486387 5 C -0.443188 6 H 0.226239 7 H 0.233862 8 H 0.226620 9 H 0.219356 10 C -0.234343 11 C -0.395298 12 H 0.215753 13 H 0.222195 14 H 0.203067 15 C -0.191643 16 H 0.227474 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.023707 4 C -0.026286 5 C 0.002788 10 C -0.018590 11 C 0.029964 15 C 0.035831 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 610.6279 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0571 Y= -0.4085 Z= 0.1082 Tot= 0.4264 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5893 YY= -37.9758 ZZ= -38.9289 XY= 1.7804 XZ= -0.4118 YZ= -0.6937 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.7580 YY= 0.8555 ZZ= -0.0975 XY= 1.7804 XZ= -0.4118 YZ= -0.6937 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.9139 YYY= 0.6808 ZZZ= 0.7578 XYY= -0.8836 XXY= 4.4839 XXZ= 4.8580 XZZ= 3.1364 YZZ= -2.6204 YYZ= 0.0288 XYZ= -2.4340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -463.9318 YYYY= -274.3573 ZZZZ= -89.1469 XXXY= 13.4871 XXXZ= 1.8073 YYYX= -2.6125 YYYZ= 0.6477 ZZZX= 0.5319 ZZZY= -3.3973 XXYY= -123.6381 XXZZ= -89.3301 YYZZ= -64.7754 XXYZ= 4.2616 YYXZ= -1.1282 ZZXY= 3.4588 N-N= 2.283533396759D+02 E-N=-9.949734298194D+02 KE= 2.312677509604D+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 0.059130615 -0.010383545 -0.020212896 2 1 0.000702994 0.000566129 0.011093623 3 1 -0.004282214 0.001464212 0.003979163 4 6 0.007418090 -0.029124521 0.005353591 5 6 -0.024632653 -0.005225999 0.010316928 6 1 -0.001983601 0.008847035 0.001933837 7 1 0.009174565 0.006509291 0.000026530 8 1 0.002301757 0.005566333 -0.010147395 9 1 0.008442397 -0.006764006 -0.004670832 10 6 -0.017004982 0.015372159 0.042852453 11 6 0.013346626 -0.001501030 -0.054093264 12 1 0.003330232 -0.002446913 -0.003447212 13 1 -0.026751586 -0.011466660 -0.023045909 14 1 -0.003314363 0.000032945 0.002794549 15 6 -0.028432308 0.029410090 0.041515392 16 1 0.002554432 -0.000855521 -0.004248558 ------------------------------------------------------------------- Cartesian Forces: Max 0.059130615 RMS 0.018625975 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.169965082 RMS 0.035887946 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=-2.15136194D-01 EMin= 2.36824067D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.475 Iteration 1 RMS(Cart)= 0.30805581 RMS(Int)= 0.01553519 Iteration 2 RMS(Cart)= 0.03868058 RMS(Int)= 0.00092018 Iteration 3 RMS(Cart)= 0.00078461 RMS(Int)= 0.00088066 Iteration 4 RMS(Cart)= 0.00000048 RMS(Int)= 0.00088066 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00001 0.00000 0.00001 0.00001 2.02202 R2 2.02201 0.00201 0.00000 0.00162 0.00162 2.02363 R3 2.56096 -0.04100 0.00000 -0.02580 -0.02580 2.53516 R4 2.91018 0.04548 0.00000 0.04315 0.04315 2.95333 R5 2.02201 0.00783 0.00000 0.00633 0.00633 2.02834 R6 2.02201 0.01109 0.00000 0.00896 0.00896 2.03097 R7 2.91018 0.01048 0.00000 0.00994 0.00994 2.92012 R8 2.02201 0.01131 0.00000 0.00914 0.00914 2.03115 R9 2.02201 0.01136 0.00000 0.00918 0.00918 2.03119 R10 2.91018 0.02576 0.00000 0.02444 0.02444 2.93462 R11 2.56096 -0.05246 0.00000 -0.03301 -0.03301 2.52795 R12 2.02201 0.00289 0.00000 0.00233 0.00233 2.02434 R13 2.02201 -0.03283 0.00000 -0.02653 -0.02653 1.99548 R14 2.02201 0.00310 0.00000 0.00251 0.00251 2.02451 R15 2.02201 0.00233 0.00000 0.00188 0.00188 2.02389 A1 2.09440 -0.00999 0.00000 -0.01264 -0.01265 2.08174 A2 2.09440 0.00848 0.00000 0.01074 0.01072 2.10511 A3 2.09440 0.00150 0.00000 0.00190 0.00188 2.09628 A4 1.91063 -0.00341 0.00000 0.00885 0.00680 1.91744 A5 1.91063 -0.03490 0.00000 -0.04791 -0.04656 1.86407 A6 1.91063 0.07488 0.00000 0.08381 0.08316 1.99379 A7 1.91063 0.00781 0.00000 0.00160 0.00138 1.91201 A8 1.91063 -0.00628 0.00000 0.00645 0.00411 1.91474 A9 1.91063 -0.03809 0.00000 -0.05280 -0.05145 1.85919 A10 1.91063 -0.03148 0.00000 -0.02865 -0.02754 1.88309 A11 1.91063 -0.05798 0.00000 -0.06374 -0.06489 1.84574 A12 1.91063 0.16997 0.00000 0.18975 0.19034 2.10097 A13 1.91063 0.02051 0.00000 0.00835 0.00498 1.91561 A14 1.91063 -0.06663 0.00000 -0.07661 -0.07751 1.83312 A15 1.91063 -0.03439 0.00000 -0.02910 -0.02889 1.88174 A16 2.09440 0.10232 0.00000 0.11162 0.11155 2.20594 A17 2.09440 -0.05530 0.00000 -0.06105 -0.06112 2.03327 A18 2.09440 -0.04702 0.00000 -0.05057 -0.05065 2.04375 A19 2.09440 0.01597 0.00000 0.02021 0.02015 2.11455 A20 2.09440 -0.00493 0.00000 -0.00624 -0.00629 2.08810 A21 2.09440 -0.01104 0.00000 -0.01397 -0.01402 2.08037 A22 2.09440 0.05111 0.00000 0.05576 0.05566 2.15005 A23 2.09440 -0.02115 0.00000 -0.02230 -0.02240 2.07199 A24 2.09440 -0.02996 0.00000 -0.03345 -0.03355 2.06084 D1 0.00000 0.00074 0.00000 0.00226 0.00230 0.00230 D2 3.14159 -0.01188 0.00000 -0.02411 -0.02415 3.11744 D3 3.14159 0.00632 0.00000 0.01320 0.01325 -3.12834 D4 0.00000 -0.00630 0.00000 -0.01316 -0.01321 -0.01321 D5 1.05872 0.00645 0.00000 0.01473 0.01439 1.07310 D6 -3.13007 -0.02320 0.00000 -0.03162 -0.03106 3.12205 D7 -1.03568 0.00326 0.00000 0.00990 0.00847 -1.02721 D8 -1.03568 0.02035 0.00000 0.03669 0.03648 -0.99920 D9 1.05872 -0.00930 0.00000 -0.00966 -0.00897 1.04975 D10 -3.13007 0.01715 0.00000 0.03186 0.03056 -3.09951 D11 -3.13007 0.04252 0.00000 0.07937 0.08011 -3.04997 D12 -1.03568 0.01287 0.00000 0.03302 0.03466 -1.00102 D13 1.05872 0.03932 0.00000 0.07454 0.07419 1.13291 D14 -2.08288 -0.03858 0.00000 -0.07664 -0.07735 -2.16022 D15 1.05872 -0.02595 0.00000 -0.05028 -0.05105 1.00767 D16 0.01152 -0.00075 0.00000 -0.01053 -0.01018 0.00134 D17 -3.13007 0.01187 0.00000 0.01583 0.01612 -3.11395 D18 2.10591 -0.01836 0.00000 -0.03696 -0.03652 2.06940 D19 -1.03568 -0.00574 0.00000 -0.01060 -0.01022 -1.04590 D20 0.05166 0.02347 0.00000 0.04608 0.04424 0.09590 D21 -3.08993 0.01227 0.00000 0.02269 0.02090 -3.06903 D22 -2.04273 -0.00126 0.00000 0.01188 0.01379 -2.02895 D23 1.09886 -0.01246 0.00000 -0.01151 -0.00955 1.08931 D24 2.14606 0.03548 0.00000 0.06638 0.06623 2.21229 D25 -0.99554 0.02428 0.00000 0.04299 0.04289 -0.95264 D26 0.00000 0.00408 0.00000 0.00730 0.00726 0.00727 D27 3.14159 -0.00582 0.00000 -0.01213 -0.01217 3.12942 D28 -3.14159 0.01528 0.00000 0.03069 0.03072 -3.11087 D29 0.00000 0.00537 0.00000 0.01125 0.01129 0.01129 Item Value Threshold Converged? Maximum Force 0.169965 0.000450 NO RMS Force 0.035888 0.000300 NO Maximum Displacement 1.158577 0.001800 NO RMS Displacement 0.336134 0.001200 NO Predicted change in Energy=-9.156615D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.552488 0.492589 -0.576968 2 1 0 -4.214000 1.327911 -0.479257 3 1 0 -3.439425 -0.184760 0.244710 4 6 0 -2.955752 1.239255 -2.931445 5 6 0 -3.365069 0.525811 -4.260321 6 1 0 -3.640936 2.038038 -2.720382 7 1 0 -1.970994 1.641339 -3.085243 8 1 0 -3.310276 1.248825 -5.053748 9 1 0 -2.629970 -0.242472 -4.417469 10 6 0 -4.768638 -0.123194 -4.403106 11 6 0 -5.765883 -0.061294 -3.513611 12 1 0 -4.959092 -0.654646 -5.313508 13 1 0 -5.657275 0.469405 -2.607180 14 1 0 -6.698523 -0.542494 -3.728943 15 6 0 -2.860290 0.298114 -1.709574 16 1 0 -2.189903 -0.535191 -1.766300 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070004 0.000000 3 H 1.070859 1.847232 0.000000 4 C 2.541095 2.757585 3.514216 0.000000 5 C 3.688268 3.957334 4.561331 1.562836 0.000000 6 H 2.643948 2.419778 3.711227 1.073349 2.175855 7 H 3.179967 3.452604 4.071795 1.074743 2.137442 8 H 4.546660 4.663576 5.490491 2.151732 1.074839 9 H 4.017561 4.526010 4.732278 2.123656 1.074860 10 C 4.061717 4.220181 4.834541 2.703445 1.552932 11 C 3.718841 3.680426 4.421835 3.150743 2.581893 12 H 5.072425 5.277848 5.781346 3.643413 2.245794 13 H 2.924453 2.710743 3.671520 2.827728 2.826705 14 H 4.572076 4.497969 5.151661 4.221252 3.540558 15 C 1.341549 2.099213 2.094705 1.545260 2.610164 16 H 2.080260 3.037202 2.393380 2.256711 2.954129 6 7 8 9 10 6 H 0.000000 7 H 1.754765 0.000000 8 H 2.485314 2.413039 0.000000 9 H 3.017098 2.399545 1.758304 0.000000 10 C 2.962127 3.560499 2.105371 2.142039 0.000000 11 C 3.090599 4.181344 3.180948 3.268598 1.337733 12 H 3.963885 4.377836 2.531654 2.529345 1.071235 13 H 2.557155 3.897517 3.478734 3.598401 2.089546 14 H 4.126157 5.247190 4.055138 4.137294 2.086808 15 C 2.158351 2.118388 3.505686 2.770915 3.327823 16 H 3.104396 2.554371 3.904518 2.703338 3.711113 11 12 13 14 15 11 C 0.000000 12 H 2.059758 0.000000 13 H 1.055962 3.012501 0.000000 14 H 1.071326 2.355641 1.834800 0.000000 15 C 3.438923 4.277974 2.942475 4.417749 0.000000 16 H 4.008155 4.501706 3.706610 4.917283 1.070996 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 2.182999 0.855964 -0.003908 2 1 0 2.081338 1.207168 -1.009507 3 1 0 2.849434 1.363516 0.663170 4 6 0 0.528377 -1.010976 -0.487566 5 6 0 -0.926390 -1.126282 0.071733 6 1 0 0.508666 -0.573871 -1.467684 7 1 0 0.918389 -2.010668 -0.547389 8 1 0 -1.482407 -1.770768 -0.584590 9 1 0 -0.831742 -1.586492 1.038466 10 6 0 -1.808362 0.141627 0.233387 11 6 0 -1.495240 1.381567 -0.159087 12 1 0 -2.769030 0.001054 0.686047 13 1 0 -0.576671 1.587571 -0.637469 14 1 0 -2.193488 2.178933 -0.002894 15 6 0 1.495061 -0.215574 0.418351 16 1 0 1.636838 -0.554403 1.424396 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3024172 2.4043179 1.8245735 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 218.1724124576 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) = -231.682082732 A.U. after 13 cycles Convg = 0.8667D-08 -V/T = 2.0026 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 0.022239662 -0.006779669 -0.031000986 2 1 -0.003000727 0.000555363 0.003734275 3 1 -0.002478346 0.001696694 0.003488731 4 6 -0.010052907 -0.025089010 0.008570484 5 6 -0.016653309 -0.008596190 0.008011016 6 1 -0.002610265 0.006243863 0.002875029 7 1 0.005245910 0.006997491 -0.003796825 8 1 0.007675509 0.004110612 -0.007037087 9 1 0.004942039 -0.005020970 -0.008794690 10 6 -0.009116253 0.010702554 0.034301171 11 6 0.024685604 -0.002369915 -0.030781614 12 1 0.006547731 -0.001252204 -0.004724478 13 1 -0.001774336 0.002526616 0.011843995 14 1 -0.002665124 0.000922463 0.002976738 15 6 -0.025221658 0.017449228 0.015296999 16 1 0.002236470 -0.002096927 -0.004962759 ------------------------------------------------------------------- Cartesian Forces: Max 0.034301171 RMS 0.012534517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.029378890 RMS 0.007482914 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= -3.13D-02 DEPred=-9.16D-02 R= 3.42D-01 Trust test= 3.42D-01 RLast= 3.57D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00263 0.01222 0.01247 Eigenvalues --- 0.02681 0.02682 0.02682 0.02697 0.03306 Eigenvalues --- 0.04206 0.05355 0.05438 0.09391 0.10322 Eigenvalues --- 0.12899 0.13583 0.15940 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16026 0.21959 0.22010 Eigenvalues --- 0.22119 0.27907 0.28450 0.28519 0.36847 Eigenvalues --- 0.37041 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52285 Eigenvalues --- 0.53872 0.93178 RFO step: Lambda=-8.76070186D-03 EMin= 2.36817287D-03 Quartic linear search produced a step of -0.15321. Iteration 1 RMS(Cart)= 0.07725796 RMS(Int)= 0.00297420 Iteration 2 RMS(Cart)= 0.00371255 RMS(Int)= 0.00018582 Iteration 3 RMS(Cart)= 0.00000755 RMS(Int)= 0.00018563 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018563 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02202 0.00263 0.00000 0.00585 0.00585 2.02786 R2 2.02363 0.00134 -0.00025 0.00374 0.00349 2.02712 R3 2.53516 -0.02938 0.00395 -0.05806 -0.05411 2.48105 R4 2.95333 -0.00897 -0.00661 -0.00662 -0.01323 2.94010 R5 2.02834 0.00688 -0.00097 0.01825 0.01728 2.04561 R6 2.03097 0.00797 -0.00137 0.02190 0.02053 2.05150 R7 2.92012 -0.01761 -0.00152 -0.04630 -0.04783 2.87229 R8 2.03115 0.00835 -0.00140 0.02284 0.02144 2.05259 R9 2.03119 0.00825 -0.00141 0.02264 0.02124 2.05243 R10 2.93462 -0.02163 -0.00374 -0.05143 -0.05518 2.87944 R11 2.52795 -0.02566 0.00506 -0.05585 -0.05079 2.47716 R12 2.02434 0.00347 -0.00036 0.00881 0.00845 2.03279 R13 1.99548 0.01125 0.00406 0.01260 0.01667 2.01215 R14 2.02451 0.00131 -0.00038 0.00408 0.00369 2.02821 R15 2.02389 0.00329 -0.00029 0.00820 0.00791 2.03180 A1 2.08174 -0.00566 0.00194 -0.03307 -0.03114 2.05060 A2 2.10511 0.00243 -0.00164 0.01623 0.01457 2.11969 A3 2.09628 0.00323 -0.00029 0.01692 0.01662 2.11290 A4 1.91744 0.00418 -0.00104 0.01123 0.01050 1.92794 A5 1.86407 -0.00118 0.00713 -0.02020 -0.01335 1.85072 A6 1.99379 -0.00549 -0.01274 0.01570 0.00303 1.99682 A7 1.91201 -0.00239 -0.00021 -0.01332 -0.01341 1.89860 A8 1.91474 0.00021 -0.00063 -0.01283 -0.01308 1.90166 A9 1.85919 0.00460 0.00788 0.01816 0.02588 1.88506 A10 1.88309 0.00264 0.00422 -0.01115 -0.00700 1.87610 A11 1.84574 0.01049 0.00994 0.02423 0.03444 1.88018 A12 2.10097 -0.01954 -0.02916 0.00880 -0.02038 2.08059 A13 1.91561 -0.00614 -0.00076 -0.02696 -0.02713 1.88848 A14 1.83312 0.00933 0.01188 0.00948 0.02146 1.85458 A15 1.88174 0.00300 0.00443 -0.00930 -0.00474 1.87700 A16 2.20594 0.00079 -0.01709 0.04958 0.03243 2.23838 A17 2.03327 -0.00778 0.00936 -0.06368 -0.05438 1.97890 A18 2.04375 0.00700 0.00776 0.01447 0.02217 2.06591 A19 2.11455 0.00283 -0.00309 0.02196 0.01847 2.13302 A20 2.08810 0.00252 0.00096 0.01054 0.01110 2.09920 A21 2.08037 -0.00531 0.00215 -0.03165 -0.02990 2.05047 A22 2.15005 0.00474 -0.00853 0.04089 0.03233 2.18239 A23 2.07199 0.00229 0.00343 0.00522 0.00862 2.08061 A24 2.06084 -0.00704 0.00514 -0.04581 -0.04069 2.02015 D1 0.00230 0.00068 -0.00035 0.00932 0.00883 0.01113 D2 3.11744 0.00039 0.00370 0.02209 0.02593 -3.13982 D3 -3.12834 0.00043 -0.00203 0.00043 -0.00175 -3.13009 D4 -0.01321 0.00014 0.00202 0.01319 0.01536 0.00215 D5 1.07310 0.00055 -0.00220 -0.02708 -0.02918 1.04392 D6 3.12205 0.00008 0.00476 -0.05133 -0.04663 3.07542 D7 -1.02721 -0.00045 -0.00130 -0.03663 -0.03780 -1.06500 D8 -0.99920 0.00182 -0.00559 -0.00560 -0.01113 -1.01033 D9 1.04975 0.00135 0.00137 -0.02986 -0.02858 1.02117 D10 -3.09951 0.00082 -0.00468 -0.01516 -0.01974 -3.11925 D11 -3.04997 0.00006 -0.01227 -0.02369 -0.03600 -3.08597 D12 -1.00102 -0.00041 -0.00531 -0.04794 -0.05345 -1.05447 D13 1.13291 -0.00094 -0.01137 -0.03324 -0.04461 1.08829 D14 -2.16022 -0.00187 0.01185 0.00224 0.01416 -2.14607 D15 1.00767 -0.00171 0.00782 -0.01116 -0.00308 1.00459 D16 0.00134 -0.00022 0.00156 0.01852 0.01996 0.02131 D17 -3.11395 -0.00006 -0.00247 0.00512 0.00273 -3.11123 D18 2.06940 -0.00034 0.00559 0.00620 0.01156 2.08095 D19 -1.04590 -0.00018 0.00157 -0.00720 -0.00568 -1.05158 D20 0.09590 -0.00158 -0.00678 -0.08667 -0.09307 0.00283 D21 -3.06903 -0.00152 -0.00320 -0.06716 -0.07035 -3.13938 D22 -2.02895 0.00014 -0.00211 -0.08578 -0.08795 -2.11689 D23 1.08931 0.00020 0.00146 -0.06627 -0.06523 1.02408 D24 2.21229 0.00115 -0.01015 -0.05520 -0.06512 2.14717 D25 -0.95264 0.00121 -0.00657 -0.03569 -0.04240 -0.99505 D26 0.00727 -0.00228 -0.00111 -0.04860 -0.04945 -0.04218 D27 3.12942 -0.00034 0.00186 0.00263 0.00475 3.13417 D28 -3.11087 -0.00216 -0.00471 -0.06729 -0.07226 3.10006 D29 0.01129 -0.00023 -0.00173 -0.01606 -0.01806 -0.00677 Item Value Threshold Converged? Maximum Force 0.029379 0.000450 NO RMS Force 0.007483 0.000300 NO Maximum Displacement 0.304939 0.001800 NO RMS Displacement 0.076964 0.001200 NO Predicted change in Energy=-3.863554D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.595519 0.517231 -0.618520 2 1 0 -4.245893 1.363166 -0.504736 3 1 0 -3.519780 -0.163699 0.206888 4 6 0 -2.943861 1.230667 -2.940575 5 6 0 -3.366529 0.526467 -4.261967 6 1 0 -3.593907 2.071526 -2.735183 7 1 0 -1.936548 1.599932 -3.106421 8 1 0 -3.293443 1.259331 -5.060316 9 1 0 -2.648192 -0.263713 -4.459995 10 6 0 -4.759486 -0.082031 -4.367635 11 6 0 -5.708146 -0.099603 -3.463159 12 1 0 -4.951649 -0.545966 -5.318941 13 1 0 -5.571281 0.308039 -2.489066 14 1 0 -6.652322 -0.562426 -3.678236 15 6 0 -2.915959 0.319485 -1.724343 16 1 0 -2.275998 -0.541169 -1.800139 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073099 0.000000 3 H 1.072707 1.834385 0.000000 4 C 2.515072 2.765169 3.490339 0.000000 5 C 3.650648 3.948435 4.524432 1.555836 0.000000 6 H 2.626042 2.429352 3.695607 1.082493 2.184029 7 H 3.180264 3.486818 4.073701 1.085606 2.128958 8 H 4.513481 4.655239 5.460740 2.148564 1.086183 9 H 4.032893 4.565464 4.748628 2.151564 1.086097 10 C 3.971119 4.156243 4.740232 2.656345 1.523733 11 C 3.596616 3.609729 4.273441 3.111910 2.552103 12 H 5.006339 5.226801 5.721116 3.583889 2.186300 13 H 2.728798 2.609122 3.420434 2.821071 2.837573 14 H 4.457753 4.423789 5.006595 4.184735 3.510394 15 C 1.312916 2.084571 2.080317 1.519951 2.585613 16 H 2.063388 3.030685 2.391158 2.210438 2.896498 6 7 8 9 10 6 H 0.000000 7 H 1.762685 0.000000 8 H 2.481166 2.403097 0.000000 9 H 3.053309 2.410761 1.759658 0.000000 10 C 2.943006 3.519749 2.104363 2.121108 0.000000 11 C 3.116691 4.152185 3.198188 3.222411 1.310855 12 H 3.920528 4.311723 2.464880 2.474544 1.075707 13 H 2.660916 3.906585 3.564384 3.571542 2.083311 14 H 4.144992 5.219319 4.063375 4.090652 2.070961 15 C 2.133321 2.123425 3.486334 2.809913 3.247583 16 H 3.072030 2.530990 3.860796 2.700064 3.601465 11 12 13 14 15 11 C 0.000000 12 H 2.053158 0.000000 13 H 1.064782 3.020175 0.000000 14 H 1.073280 2.363150 1.827698 0.000000 15 C 3.315935 4.220684 2.763271 4.307653 0.000000 16 H 3.839304 4.420531 3.471983 4.762343 1.075184 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 2.150292 0.807814 -0.021610 2 1 0 2.091082 1.139978 -1.040286 3 1 0 2.806888 1.343158 0.636409 4 6 0 0.503330 -1.044790 -0.447004 5 6 0 -0.958799 -1.102716 0.081625 6 1 0 0.524258 -0.668136 -1.461639 7 1 0 0.863100 -2.069049 -0.446904 8 1 0 -1.517179 -1.764267 -0.574389 9 1 0 -0.934976 -1.547893 1.072007 10 6 0 -1.766784 0.185665 0.176479 11 6 0 -1.394904 1.402009 -0.140625 12 1 0 -2.762787 0.038064 0.555080 13 1 0 -0.412140 1.623331 -0.485520 14 1 0 -2.076828 2.223081 -0.027703 15 6 0 1.447711 -0.215004 0.407309 16 1 0 1.533506 -0.516133 1.435891 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3511452 2.5299923 1.8849838 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 220.7919996763 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) = -231.686832045 A.U. after 13 cycles Convg = 0.2629D-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 0.001183806 0.000478981 0.001968646 2 1 -0.000867860 0.000640876 0.002192591 3 1 -0.001405177 0.001102641 0.001449074 4 6 -0.006349827 -0.007102378 0.003037493 5 6 -0.004747081 -0.002227148 0.004340599 6 1 0.000071944 0.001825969 -0.001855585 7 1 -0.000439622 0.003326461 0.000738663 8 1 0.004446894 -0.001109359 -0.001378799 9 1 0.001379878 0.000903823 -0.003291642 10 6 0.008332603 0.001962753 -0.000012249 11 6 -0.002350232 -0.001151656 0.000363442 12 1 0.000848158 0.000488677 -0.001923371 13 1 -0.001627728 0.001743779 0.003269834 14 1 -0.001101805 0.000572235 0.001663494 15 6 0.001714813 -0.000541563 -0.009149105 16 1 0.000911237 -0.000914092 -0.001413087 ------------------------------------------------------------------- Cartesian Forces: Max 0.009149105 RMS 0.002938116 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007315308 RMS 0.002231183 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= -4.75D-03 DEPred=-3.86D-03 R= 1.23D+00 SS= 1.41D+00 RLast= 2.84D-01 DXNew= 5.0454D-01 8.5250D-01 Trust test= 1.23D+00 RLast= 2.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00264 0.01257 0.01288 Eigenvalues --- 0.02681 0.02681 0.02682 0.02786 0.03355 Eigenvalues --- 0.04147 0.05323 0.05373 0.09409 0.10232 Eigenvalues --- 0.13049 0.13616 0.15030 0.16000 0.16000 Eigenvalues --- 0.16000 0.16022 0.16118 0.21438 0.22009 Eigenvalues --- 0.22078 0.27304 0.28465 0.28543 0.36687 Eigenvalues --- 0.36882 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37349 0.53796 Eigenvalues --- 0.56415 0.88165 RFO step: Lambda=-5.15742454D-03 EMin= 2.35063473D-03 Quartic linear search produced a step of 0.01763. Iteration 1 RMS(Cart)= 0.14080862 RMS(Int)= 0.00760976 Iteration 2 RMS(Cart)= 0.01655217 RMS(Int)= 0.00031075 Iteration 3 RMS(Cart)= 0.00013268 RMS(Int)= 0.00030577 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00030577 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02786 0.00126 0.00010 0.00399 0.00409 2.03195 R2 2.02712 0.00032 0.00006 0.00056 0.00062 2.02774 R3 2.48105 0.00562 -0.00095 0.01604 0.01509 2.49614 R4 2.94010 -0.00452 -0.00023 -0.03322 -0.03345 2.90665 R5 2.04561 0.00102 0.00030 0.00191 0.00222 2.04783 R6 2.05150 0.00061 0.00036 0.00006 0.00042 2.05192 R7 2.87229 -0.00439 -0.00084 -0.02343 -0.02427 2.84802 R8 2.05259 0.00056 0.00038 -0.00006 0.00031 2.05290 R9 2.05243 0.00086 0.00037 0.00071 0.00108 2.05351 R10 2.87944 -0.00543 -0.00097 -0.03308 -0.03405 2.84538 R11 2.47716 0.00732 -0.00090 0.02232 0.02142 2.49858 R12 2.03279 0.00134 0.00015 0.00354 0.00369 2.03648 R13 2.01215 0.00345 0.00029 0.02087 0.02117 2.03331 R14 2.02821 0.00039 0.00007 0.00045 0.00052 2.02872 R15 2.03180 0.00137 0.00014 0.00376 0.00390 2.03571 A1 2.05060 -0.00291 -0.00055 -0.01654 -0.01712 2.03348 A2 2.11969 0.00121 0.00026 0.00509 0.00532 2.12501 A3 2.11290 0.00170 0.00029 0.01145 0.01172 2.12462 A4 1.92794 -0.00005 0.00019 0.00887 0.00931 1.93725 A5 1.85072 0.00103 -0.00024 0.00776 0.00749 1.85821 A6 1.99682 -0.00230 0.00005 -0.03474 -0.03457 1.96225 A7 1.89860 -0.00165 -0.00024 -0.02650 -0.02682 1.87179 A8 1.90166 0.00304 -0.00023 0.03703 0.03690 1.93856 A9 1.88506 -0.00020 0.00046 0.00566 0.00603 1.89109 A10 1.87610 0.00143 -0.00012 0.01188 0.01235 1.88845 A11 1.88018 0.00261 0.00061 0.04436 0.04573 1.92591 A12 2.08059 -0.00675 -0.00036 -0.09433 -0.09382 1.98677 A13 1.88848 -0.00311 -0.00048 -0.04354 -0.04478 1.84370 A14 1.85458 0.00302 0.00038 0.04649 0.04653 1.90111 A15 1.87700 0.00275 -0.00008 0.03443 0.03510 1.91210 A16 2.23838 -0.00077 0.00057 -0.04101 -0.04074 2.19764 A17 1.97890 -0.00113 -0.00096 0.00967 0.00842 1.98731 A18 2.06591 0.00190 0.00039 0.03131 0.03139 2.09730 A19 2.13302 0.00114 0.00033 0.00197 0.00213 2.13515 A20 2.09920 0.00149 0.00020 0.01275 0.01279 2.11198 A21 2.05047 -0.00260 -0.00053 -0.01373 -0.01442 2.03605 A22 2.18239 0.00035 0.00057 -0.01585 -0.01568 2.16670 A23 2.08061 0.00113 0.00015 0.01599 0.01572 2.09633 A24 2.02015 -0.00148 -0.00072 -0.00055 -0.00166 2.01849 D1 0.01113 0.00003 0.00016 0.01598 0.01628 0.02741 D2 -3.13982 -0.00089 0.00046 -0.03942 -0.03911 3.10426 D3 -3.13009 0.00051 -0.00003 0.02971 0.02983 -3.10026 D4 0.00215 -0.00040 0.00027 -0.02568 -0.02556 -0.02341 D5 1.04392 0.00030 -0.00051 0.12895 0.12855 1.17247 D6 3.07542 -0.00126 -0.00082 0.10686 0.10629 -3.10148 D7 -1.06500 -0.00023 -0.00067 0.12264 0.12159 -0.94341 D8 -1.01033 0.00170 -0.00020 0.15136 0.15130 -0.85903 D9 1.02117 0.00014 -0.00050 0.12928 0.12904 1.15021 D10 -3.11925 0.00117 -0.00035 0.14505 0.14434 -2.97491 D11 -3.08597 0.00259 -0.00063 0.15919 0.15868 -2.92729 D12 -1.05447 0.00102 -0.00094 0.13711 0.13642 -0.91805 D13 1.08829 0.00206 -0.00079 0.15289 0.15172 1.24001 D14 -2.14607 -0.00181 0.00025 -0.20486 -0.20439 -2.35045 D15 1.00459 -0.00094 -0.00005 -0.15126 -0.15132 0.85327 D16 0.02131 -0.00116 0.00035 -0.18938 -0.18905 -0.16774 D17 -3.11123 -0.00029 0.00005 -0.13578 -0.13598 3.03598 D18 2.08095 -0.00157 0.00020 -0.19739 -0.19704 1.88391 D19 -1.05158 -0.00070 -0.00010 -0.14379 -0.14398 -1.19555 D20 0.00283 0.00038 -0.00164 0.09178 0.08973 0.09256 D21 -3.13938 -0.00040 -0.00124 0.04509 0.04371 -3.09567 D22 -2.11689 0.00056 -0.00155 0.10167 0.10064 -2.01625 D23 1.02408 -0.00021 -0.00115 0.05498 0.05462 1.07870 D24 2.14717 0.00135 -0.00115 0.11260 0.11093 2.25810 D25 -0.99505 0.00058 -0.00075 0.06591 0.06492 -0.93013 D26 -0.04218 0.00050 -0.00087 -0.00044 -0.00150 -0.04368 D27 3.13417 -0.00071 0.00008 -0.03449 -0.03460 3.09957 D28 3.10006 0.00130 -0.00127 0.04828 0.04719 -3.13593 D29 -0.00677 0.00010 -0.00032 0.01422 0.01409 0.00732 Item Value Threshold Converged? Maximum Force 0.007315 0.000450 NO RMS Force 0.002231 0.000300 NO Maximum Displacement 0.502601 0.001800 NO RMS Displacement 0.141430 0.001200 NO Predicted change in Energy=-3.657564D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.540704 0.463327 -0.600342 2 1 0 -4.184724 1.305265 -0.419875 3 1 0 -3.394195 -0.212208 0.220385 4 6 0 -3.074665 1.218553 -2.937698 5 6 0 -3.331156 0.476842 -4.260548 6 1 0 -3.838504 1.965712 -2.757050 7 1 0 -2.132096 1.744183 -3.057276 8 1 0 -3.193321 1.180719 -5.076460 9 1 0 -2.582821 -0.296533 -4.411344 10 6 0 -4.706979 -0.126295 -4.363059 11 6 0 -5.685385 0.020257 -3.485884 12 1 0 -4.872042 -0.684034 -5.270272 13 1 0 -5.560665 0.574004 -2.571801 14 1 0 -6.651441 -0.415606 -3.656985 15 6 0 -2.948482 0.278494 -1.766485 16 1 0 -2.281333 -0.555443 -1.907648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075263 0.000000 3 H 1.073036 1.826909 0.000000 4 C 2.500158 2.753032 3.481762 0.000000 5 C 3.666224 4.020651 4.534041 1.538134 0.000000 6 H 2.645229 2.453252 3.715625 1.083665 2.175923 7 H 3.108261 3.370729 4.020375 1.085828 2.119378 8 H 4.546532 4.762581 5.480617 2.142385 1.086348 9 H 4.002332 4.589518 4.703015 2.170030 1.086671 10 C 3.983201 4.227389 4.768516 2.550435 1.505713 11 C 3.622475 3.647416 4.363488 2.924429 2.520113 12 H 4.989703 5.287349 5.705608 3.505895 2.177499 13 H 2.824738 2.656830 3.620501 2.594132 2.798574 14 H 4.448851 4.418707 5.068040 3.997647 3.490708 15 C 1.320901 2.096643 2.094541 1.507107 2.531034 16 H 2.081575 3.049361 2.425860 2.199418 2.775586 6 7 8 9 10 6 H 0.000000 7 H 1.746722 0.000000 8 H 2.532220 2.349637 0.000000 9 H 3.071023 2.490216 1.731289 0.000000 10 C 2.776690 3.440026 2.123296 2.131516 0.000000 11 C 2.779742 3.972592 3.176002 3.253112 1.322192 12 H 3.795476 4.277954 2.516539 2.475570 1.077661 13 H 2.221938 3.655146 3.499391 3.606842 2.104235 14 H 3.793834 5.044682 4.064696 4.139675 2.088821 15 C 2.149434 2.116807 3.439461 2.731235 3.162019 16 H 3.082611 2.575305 3.726573 2.535039 3.478070 11 12 13 14 15 11 C 0.000000 12 H 2.083648 0.000000 13 H 1.075982 3.055913 0.000000 14 H 1.073553 2.416818 1.829410 0.000000 15 C 3.242478 4.111333 2.749430 4.215172 0.000000 16 H 3.796028 4.246828 3.531398 4.709308 1.077249 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 2.214973 0.704838 0.049334 2 1 0 2.218480 1.114072 -0.945002 3 1 0 2.924290 1.118584 0.740052 4 6 0 0.410586 -0.922288 -0.540106 5 6 0 -0.983236 -1.087109 0.089139 6 1 0 0.351508 -0.385036 -1.479361 7 1 0 0.767703 -1.923057 -0.763602 8 1 0 -1.565310 -1.750314 -0.544503 9 1 0 -0.907307 -1.590995 1.048924 10 6 0 -1.731672 0.208472 0.257911 11 6 0 -1.334420 1.394991 -0.169354 12 1 0 -2.689502 0.099123 0.739530 13 1 0 -0.387854 1.543044 -0.659079 14 1 0 -1.950617 2.264416 -0.039292 15 6 0 1.391239 -0.267046 0.398165 16 1 0 1.433788 -0.680979 1.391802 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5922192 2.5356752 1.9498561 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 222.6107180396 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) = -231.687779741 A.U. after 12 cycles Convg = 0.5459D-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 0.005018531 -0.002483379 -0.004094609 2 1 -0.000409822 -0.000809807 -0.000065214 3 1 -0.000398675 0.000042058 0.000321727 4 6 0.008959561 -0.001694519 -0.002359155 5 6 -0.002455632 0.003510451 0.000921880 6 1 0.000234928 -0.000957238 -0.000674699 7 1 0.001352069 0.002019635 0.002290115 8 1 -0.001763213 0.000055642 -0.001906709 9 1 0.000374123 -0.000593455 0.002666476 10 6 -0.007335995 0.001198054 0.000352004 11 6 0.004525044 0.000025549 -0.005340515 12 1 -0.002601776 -0.001250333 0.001970178 13 1 -0.001808290 -0.003874761 -0.004153333 14 1 0.000125920 -0.000271156 0.000572271 15 6 -0.001772301 0.005606750 0.009886176 16 1 -0.002044474 -0.000523492 -0.000386594 ------------------------------------------------------------------- Cartesian Forces: Max 0.009886176 RMS 0.003140821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.018391176 RMS 0.003875928 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 -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -9.48D-04 DEPred=-3.66D-03 R= 2.59D-01 Trust test= 2.59D-01 RLast= 6.50D-01 DXMaxT set to 5.05D-01 ITU= 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00227 0.00237 0.00500 0.01278 0.01486 Eigenvalues --- 0.02677 0.02682 0.02691 0.02795 0.03757 Eigenvalues --- 0.04451 0.05180 0.05720 0.09186 0.09485 Eigenvalues --- 0.11752 0.13271 0.13741 0.15988 0.16000 Eigenvalues --- 0.16006 0.16019 0.16510 0.20385 0.22007 Eigenvalues --- 0.22144 0.26580 0.28418 0.28677 0.36030 Eigenvalues --- 0.36844 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37283 0.37298 0.53682 Eigenvalues --- 0.54520 0.99101 RFO step: Lambda=-1.08922422D-03 EMin= 2.27388226D-03 Quartic linear search produced a step of -0.37961. Iteration 1 RMS(Cart)= 0.08082877 RMS(Int)= 0.00315602 Iteration 2 RMS(Cart)= 0.00474967 RMS(Int)= 0.00012887 Iteration 3 RMS(Cart)= 0.00000863 RMS(Int)= 0.00012870 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012870 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03195 -0.00040 -0.00155 0.00086 -0.00070 2.03126 R2 2.02774 0.00017 -0.00024 0.00042 0.00019 2.02793 R3 2.49614 -0.00573 -0.00573 0.00071 -0.00502 2.49112 R4 2.90665 0.00663 0.01270 -0.00002 0.01267 2.91933 R5 2.04783 -0.00094 -0.00084 -0.00102 -0.00186 2.04597 R6 2.05192 0.00190 -0.00016 0.00265 0.00250 2.05441 R7 2.84802 0.00329 0.00921 -0.00188 0.00733 2.85535 R8 2.05290 0.00124 -0.00012 0.00156 0.00144 2.05434 R9 2.05351 0.00031 -0.00041 0.00040 -0.00001 2.05350 R10 2.84538 0.00860 0.01293 0.00513 0.01805 2.86344 R11 2.49858 -0.00848 -0.00813 -0.00001 -0.00815 2.49043 R12 2.03648 -0.00061 -0.00140 0.00030 -0.00110 2.03538 R13 2.03331 -0.00573 -0.00803 -0.00113 -0.00917 2.02414 R14 2.02872 -0.00009 -0.00020 -0.00003 -0.00022 2.02850 R15 2.03571 -0.00081 -0.00148 0.00009 -0.00139 2.03431 A1 2.03348 -0.00048 0.00650 -0.00710 -0.00067 2.03282 A2 2.12501 0.00006 -0.00202 0.00137 -0.00072 2.12429 A3 2.12462 0.00043 -0.00445 0.00594 0.00142 2.12604 A4 1.93725 -0.00231 -0.00353 -0.01476 -0.01836 1.91889 A5 1.85821 0.00077 -0.00284 0.02461 0.02167 1.87988 A6 1.96225 0.00515 0.01312 -0.00330 0.00960 1.97185 A7 1.87179 0.00026 0.01018 -0.01080 -0.00046 1.87133 A8 1.93856 -0.00110 -0.01401 0.00012 -0.01397 1.92459 A9 1.89109 -0.00294 -0.00229 0.00533 0.00277 1.89387 A10 1.88845 -0.00272 -0.00469 0.00731 0.00230 1.89075 A11 1.92591 -0.00776 -0.01736 -0.00785 -0.02529 1.90062 A12 1.98677 0.01839 0.03562 0.00506 0.04040 2.02717 A13 1.84370 0.00322 0.01700 -0.00786 0.00933 1.85303 A14 1.90111 -0.00740 -0.01766 0.00443 -0.01344 1.88767 A15 1.91210 -0.00480 -0.01332 -0.00176 -0.01514 1.89696 A16 2.19764 0.00884 0.01547 0.00282 0.01806 2.21569 A17 1.98731 -0.00109 -0.00320 0.00784 0.00442 1.99173 A18 2.09730 -0.00771 -0.01192 -0.00940 -0.02154 2.07576 A19 2.13515 0.00171 -0.00081 0.00523 0.00434 2.13949 A20 2.11198 -0.00050 -0.00485 0.00352 -0.00142 2.11057 A21 2.03605 -0.00122 0.00547 -0.00878 -0.00339 2.03265 A22 2.16670 0.00488 0.00595 0.00455 0.01023 2.17693 A23 2.09633 -0.00262 -0.00597 0.00063 -0.00560 2.09073 A24 2.01849 -0.00223 0.00063 -0.00336 -0.00300 2.01549 D1 0.02741 0.00033 -0.00618 -0.00169 -0.00790 0.01951 D2 3.10426 0.00102 0.01485 0.03344 0.04832 -3.13061 D3 -3.10026 -0.00051 -0.01132 -0.02005 -0.03141 -3.13167 D4 -0.02341 0.00018 0.00970 0.01508 0.02481 0.00140 D5 1.17247 0.00068 -0.04880 0.05130 0.00250 1.17496 D6 -3.10148 -0.00118 -0.04035 0.04182 0.00139 -3.10009 D7 -0.94341 0.00005 -0.04616 0.03713 -0.00907 -0.95249 D8 -0.85903 0.00113 -0.05743 0.05769 0.00041 -0.85862 D9 1.15021 -0.00073 -0.04898 0.04821 -0.00069 1.14951 D10 -2.97491 0.00050 -0.05479 0.04352 -0.01116 -2.98608 D11 -2.92729 0.00135 -0.06024 0.03753 -0.02273 -2.95002 D12 -0.91805 -0.00051 -0.05178 0.02805 -0.02383 -0.94188 D13 1.24001 0.00072 -0.05759 0.02336 -0.03430 1.20571 D14 -2.35045 0.00049 0.07759 -0.09230 -0.01477 -2.36522 D15 0.85327 -0.00014 0.05744 -0.12613 -0.06870 0.78456 D16 -0.16774 0.00050 0.07176 -0.11423 -0.04243 -0.21017 D17 3.03598 -0.00013 0.05162 -0.14806 -0.09636 2.93962 D18 1.88391 -0.00160 0.07480 -0.12405 -0.04929 1.83462 D19 -1.19555 -0.00224 0.05465 -0.15788 -0.10322 -1.29878 D20 0.09256 0.00120 -0.03406 -0.07365 -0.10773 -0.01517 D21 -3.09567 0.00173 -0.01659 -0.04258 -0.05900 3.12852 D22 -2.01625 -0.00219 -0.03820 -0.08953 -0.12800 -2.14425 D23 1.07870 -0.00166 -0.02074 -0.05846 -0.07927 0.99943 D24 2.25810 0.00068 -0.04211 -0.08164 -0.12376 2.13434 D25 -0.93013 0.00121 -0.02464 -0.05057 -0.07503 -1.00517 D26 -0.04368 -0.00028 0.00057 0.00146 0.00190 -0.04178 D27 3.09957 0.00084 0.01313 0.02161 0.03461 3.13418 D28 -3.13593 -0.00104 -0.01791 -0.03185 -0.04962 3.09763 D29 0.00732 0.00008 -0.00535 -0.01170 -0.01691 -0.00959 Item Value Threshold Converged? Maximum Force 0.018391 0.000450 NO RMS Force 0.003876 0.000300 NO Maximum Displacement 0.364082 0.001800 NO RMS Displacement 0.082077 0.001200 NO Predicted change in Energy=-1.310638D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.516783 0.520558 -0.576505 2 1 0 -4.094976 1.406798 -0.387642 3 1 0 -3.424726 -0.172979 0.237223 4 6 0 -3.036414 1.228159 -2.934237 5 6 0 -3.340414 0.496746 -4.260567 6 1 0 -3.778087 1.996974 -2.758065 7 1 0 -2.076317 1.726256 -3.043800 8 1 0 -3.186580 1.195227 -5.079263 9 1 0 -2.611927 -0.297516 -4.399463 10 6 0 -4.730695 -0.090490 -4.395861 11 6 0 -5.695881 -0.056139 -3.499175 12 1 0 -4.911373 -0.581455 -5.337353 13 1 0 -5.567469 0.381340 -2.529927 14 1 0 -6.652066 -0.500451 -3.700564 15 6 0 -2.959549 0.293601 -1.749427 16 1 0 -2.395258 -0.609393 -1.907719 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074894 0.000000 3 H 1.073136 1.826304 0.000000 4 C 2.508057 2.763623 3.488858 0.000000 5 C 3.688358 4.049335 4.548159 1.544841 0.000000 6 H 2.647128 2.463256 3.715549 1.082679 2.167892 7 H 3.100999 3.351450 4.023731 1.087148 2.142466 8 H 4.564980 4.783436 5.494882 2.150529 1.087108 9 H 4.012856 4.604219 4.709034 2.157489 1.086663 10 C 4.053942 4.325718 4.814335 2.597262 1.515266 11 C 3.690941 3.792719 4.374067 3.006882 2.536459 12 H 5.081829 5.396230 5.783845 3.544735 2.188583 13 H 2.835587 2.794492 3.543407 2.699409 2.822802 14 H 4.542269 4.599105 5.101875 4.080232 3.503576 15 C 1.318243 2.093529 2.093051 1.510987 2.547970 16 H 2.075268 3.043797 2.418891 2.200321 2.766361 6 7 8 9 10 6 H 0.000000 7 H 1.746698 0.000000 8 H 2.525994 2.378610 0.000000 9 H 3.052671 2.494063 1.737998 0.000000 10 C 2.819104 3.489177 2.122357 2.128861 0.000000 11 C 2.905590 4.060239 3.218569 3.221732 1.317881 12 H 3.819079 4.315491 2.489603 2.499543 1.077079 13 H 2.421613 3.776375 3.581922 3.562477 2.098696 14 H 3.922397 5.130989 4.097039 4.105164 2.084028 15 C 2.142157 2.123206 3.457208 2.737325 3.207507 16 H 3.070578 2.616803 3.733836 2.520515 3.451720 11 12 13 14 15 11 C 0.000000 12 H 2.066472 0.000000 13 H 1.071130 3.039585 0.000000 14 H 1.073435 2.390743 1.823266 0.000000 15 C 3.266719 4.177147 2.723624 4.251134 0.000000 16 H 3.705797 4.253704 3.381067 4.620235 1.076511 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 2.243765 0.711654 0.012705 2 1 0 2.296950 1.022273 -1.014955 3 1 0 2.906699 1.205860 0.696737 4 6 0 0.448851 -0.965301 -0.493713 5 6 0 -0.972570 -1.091649 0.098007 6 1 0 0.403681 -0.488055 -1.464480 7 1 0 0.833861 -1.970395 -0.646823 8 1 0 -1.534419 -1.796663 -0.509516 9 1 0 -0.903512 -1.533464 1.088394 10 6 0 -1.772617 0.191639 0.193559 11 6 0 -1.378578 1.398921 -0.158598 12 1 0 -2.762470 0.064044 0.598537 13 1 0 -0.394134 1.598845 -0.530375 14 1 0 -2.031490 2.244585 -0.054578 15 6 0 1.400862 -0.219777 0.412350 16 1 0 1.366559 -0.499952 1.451197 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5909339 2.4746261 1.8977533 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 221.4554647269 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) = -231.688964780 A.U. after 11 cycles Convg = 0.9202D-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 0.001641771 -0.001083364 -0.002130933 2 1 0.000221143 0.000138225 0.000437709 3 1 0.000296367 0.000289793 0.000269807 4 6 -0.000333368 -0.001515519 -0.000573521 5 6 -0.000711297 0.001054978 0.000580189 6 1 -0.000552278 0.000809829 0.000243994 7 1 0.000307244 -0.000169450 -0.000291798 8 1 -0.000333460 -0.000198772 -0.000474381 9 1 0.000553483 -0.000713813 -0.000214973 10 6 -0.000364171 -0.000137636 0.002394310 11 6 0.002013453 -0.000527625 -0.001516631 12 1 -0.000188152 0.000756479 -0.000314061 13 1 -0.000723310 0.000328095 -0.001250666 14 1 -0.000267810 0.000083593 -0.000009040 15 6 -0.002103911 0.000714463 0.002609837 16 1 0.000544296 0.000170724 0.000240158 ------------------------------------------------------------------- Cartesian Forces: Max 0.002609837 RMS 0.000954170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003290868 RMS 0.000984686 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.19D-03 DEPred=-1.31D-03 R= 9.04D-01 SS= 1.41D+00 RLast= 3.22D-01 DXNew= 8.4853D-01 9.6670D-01 Trust test= 9.04D-01 RLast= 3.22D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00239 0.00500 0.01263 0.01603 Eigenvalues --- 0.02674 0.02679 0.02694 0.02883 0.03599 Eigenvalues --- 0.04432 0.05255 0.06125 0.09315 0.09826 Eigenvalues --- 0.11858 0.13407 0.13919 0.16000 0.16000 Eigenvalues --- 0.16013 0.16023 0.16470 0.20476 0.21990 Eigenvalues --- 0.22518 0.26678 0.28438 0.29197 0.36054 Eigenvalues --- 0.36827 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37294 0.37487 0.53509 Eigenvalues --- 0.54239 0.82020 RFO step: Lambda=-2.31834081D-04 EMin= 2.25413494D-03 Quartic linear search produced a step of -0.03076. Iteration 1 RMS(Cart)= 0.02599113 RMS(Int)= 0.00035647 Iteration 2 RMS(Cart)= 0.00038708 RMS(Int)= 0.00003735 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003735 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03126 0.00007 0.00002 0.00025 0.00028 2.03153 R2 2.02793 0.00004 -0.00001 0.00011 0.00010 2.02803 R3 2.49112 -0.00229 0.00015 -0.00359 -0.00343 2.48769 R4 2.91933 0.00039 -0.00039 -0.00022 -0.00061 2.91872 R5 2.04597 0.00099 0.00006 0.00216 0.00222 2.04819 R6 2.05441 0.00022 -0.00008 0.00066 0.00058 2.05500 R7 2.85535 0.00101 -0.00023 0.00298 0.00275 2.85810 R8 2.05434 0.00018 -0.00004 0.00038 0.00034 2.05468 R9 2.05350 0.00092 0.00000 0.00211 0.00211 2.05560 R10 2.86344 -0.00056 -0.00056 -0.00182 -0.00238 2.86106 R11 2.49043 -0.00264 0.00025 -0.00420 -0.00395 2.48648 R12 2.03538 -0.00004 0.00003 -0.00020 -0.00017 2.03522 R13 2.02414 -0.00108 0.00028 -0.00227 -0.00199 2.02216 R14 2.02850 0.00021 0.00001 0.00043 0.00043 2.02893 R15 2.03431 0.00011 0.00004 0.00016 0.00020 2.03451 A1 2.03282 -0.00034 0.00002 -0.00184 -0.00187 2.03095 A2 2.12429 0.00034 0.00002 0.00136 0.00134 2.12563 A3 2.12604 0.00000 -0.00004 0.00062 0.00053 2.12657 A4 1.91889 -0.00020 0.00056 -0.00030 0.00025 1.91913 A5 1.87988 -0.00136 -0.00067 -0.00353 -0.00419 1.87569 A6 1.97185 0.00252 -0.00030 0.00638 0.00608 1.97794 A7 1.87133 0.00039 0.00001 -0.00001 0.00000 1.87133 A8 1.92459 -0.00042 0.00043 0.00067 0.00109 1.92568 A9 1.89387 -0.00106 -0.00009 -0.00368 -0.00375 1.89012 A10 1.89075 -0.00023 -0.00007 0.00245 0.00239 1.89314 A11 1.90062 -0.00112 0.00078 -0.00124 -0.00047 1.90014 A12 2.02717 0.00329 -0.00124 0.00530 0.00406 2.03123 A13 1.85303 0.00035 -0.00029 0.00176 0.00147 1.85450 A14 1.88767 -0.00184 0.00041 -0.00741 -0.00699 1.88068 A15 1.89696 -0.00066 0.00047 -0.00109 -0.00064 1.89633 A16 2.21569 0.00228 -0.00056 0.00450 0.00389 2.21958 A17 1.99173 -0.00123 -0.00014 -0.00090 -0.00109 1.99064 A18 2.07576 -0.00105 0.00066 -0.00357 -0.00297 2.07279 A19 2.13949 0.00038 -0.00013 0.00164 0.00144 2.14092 A20 2.11057 -0.00007 0.00004 0.00054 0.00051 2.11108 A21 2.03265 -0.00028 0.00010 -0.00155 -0.00152 2.03114 A22 2.17693 0.00159 -0.00031 0.00454 0.00409 2.18103 A23 2.09073 -0.00087 0.00017 -0.00310 -0.00307 2.08767 A24 2.01549 -0.00072 0.00009 -0.00166 -0.00171 2.01378 D1 0.01951 0.00008 0.00024 0.01157 0.01181 0.03132 D2 -3.13061 -0.00074 -0.00149 -0.02080 -0.02227 3.13031 D3 -3.13167 0.00081 0.00097 0.03010 0.03105 -3.10061 D4 0.00140 -0.00001 -0.00076 -0.00227 -0.00302 -0.00162 D5 1.17496 -0.00018 -0.00008 0.00303 0.00295 1.17792 D6 -3.10009 -0.00049 -0.00004 0.00576 0.00571 -3.09437 D7 -0.95249 0.00012 0.00028 0.00716 0.00744 -0.94505 D8 -0.85862 0.00023 -0.00001 0.00520 0.00518 -0.85344 D9 1.14951 -0.00008 0.00002 0.00792 0.00794 1.15745 D10 -2.98608 0.00053 0.00034 0.00932 0.00966 -2.97641 D11 -2.95002 0.00092 0.00070 0.00826 0.00897 -2.94105 D12 -0.94188 0.00062 0.00073 0.01099 0.01172 -0.93016 D13 1.20571 0.00123 0.00106 0.01239 0.01345 1.21916 D14 -2.36522 -0.00138 0.00045 -0.01786 -0.01742 -2.38264 D15 0.78456 -0.00059 0.00211 0.01326 0.01538 0.79994 D16 -0.21017 -0.00014 0.00131 -0.01314 -0.01184 -0.22201 D17 2.93962 0.00065 0.00296 0.01799 0.02096 2.96058 D18 1.83462 -0.00053 0.00152 -0.01493 -0.01341 1.82120 D19 -1.29878 0.00026 0.00318 0.01620 0.01938 -1.27939 D20 -0.01517 0.00062 0.00331 -0.03412 -0.03080 -0.04596 D21 3.12852 0.00000 0.00181 -0.05520 -0.05340 3.07511 D22 -2.14425 0.00008 0.00394 -0.03520 -0.03125 -2.17550 D23 0.99943 -0.00054 0.00244 -0.05628 -0.05385 0.94558 D24 2.13434 0.00098 0.00381 -0.03281 -0.02900 2.10534 D25 -1.00517 0.00036 0.00231 -0.05390 -0.05160 -1.05677 D26 -0.04178 0.00050 -0.00006 0.00755 0.00751 -0.03427 D27 3.13418 -0.00047 -0.00106 -0.01502 -0.01607 3.11811 D28 3.09763 0.00114 0.00153 0.02955 0.03106 3.12869 D29 -0.00959 0.00018 0.00052 0.00697 0.00748 -0.00211 Item Value Threshold Converged? Maximum Force 0.003291 0.000450 NO RMS Force 0.000985 0.000300 NO Maximum Displacement 0.094412 0.001800 NO RMS Displacement 0.025973 0.001200 NO Predicted change in Energy=-1.197346D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.504436 0.529780 -0.562506 2 1 0 -4.081096 1.416806 -0.371823 3 1 0 -3.386076 -0.147939 0.261158 4 6 0 -3.042928 1.221395 -2.931277 5 6 0 -3.343601 0.489231 -4.257577 6 1 0 -3.783504 1.993787 -2.758949 7 1 0 -2.081186 1.716609 -3.042525 8 1 0 -3.181708 1.183416 -5.078608 9 1 0 -2.619727 -0.312004 -4.389069 10 6 0 -4.735788 -0.086573 -4.407516 11 6 0 -5.701885 -0.073724 -3.514324 12 1 0 -4.925548 -0.531495 -5.369777 13 1 0 -5.578283 0.341289 -2.535776 14 1 0 -6.664118 -0.495577 -3.735464 15 6 0 -2.964163 0.293542 -1.739483 16 1 0 -2.384467 -0.601307 -1.888830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075040 0.000000 3 H 1.073189 1.825417 0.000000 4 C 2.510457 2.768896 3.490626 0.000000 5 C 3.698792 4.062436 4.563634 1.544520 0.000000 6 H 2.654347 2.473832 3.723707 1.083854 2.168661 7 H 3.095916 3.349951 4.011683 1.087457 2.139276 8 H 4.574557 4.797624 5.507030 2.152147 1.087288 9 H 4.016703 4.611145 4.715806 2.157677 1.087778 10 C 4.084143 4.356098 4.860248 2.599199 1.514006 11 C 3.729106 3.837180 4.429757 3.014520 2.535912 12 H 5.124033 5.430333 5.850172 3.544455 2.186647 13 H 2.868826 2.842709 3.587193 2.712753 2.824941 14 H 4.593758 4.652235 5.180676 4.087508 3.502611 15 C 1.316427 2.092787 2.091765 1.512444 2.554029 16 H 2.071913 3.041815 2.414790 2.200570 2.778520 6 7 8 9 10 6 H 0.000000 7 H 1.747893 0.000000 8 H 2.529758 2.375096 0.000000 9 H 3.054234 2.493688 1.739991 0.000000 10 C 2.820020 3.487345 2.116223 2.128115 0.000000 11 C 2.919826 4.066615 3.221596 3.212734 1.315789 12 H 3.807589 4.308186 2.463062 2.515308 1.076991 13 H 2.449855 3.791832 3.594265 3.551696 2.096729 14 H 3.930452 5.135874 4.092705 4.100976 2.082642 15 C 2.145102 2.121954 3.462507 2.739640 3.225142 16 H 3.073911 2.606862 3.741058 2.527893 3.483883 11 12 13 14 15 11 C 0.000000 12 H 2.062755 0.000000 13 H 1.070079 3.036342 0.000000 14 H 1.073664 2.386398 1.821712 0.000000 15 C 3.283301 4.207938 2.733127 4.277419 0.000000 16 H 3.731734 4.310331 3.392268 4.662258 1.076618 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 2.260905 0.711160 0.007810 2 1 0 2.315536 1.022436 -1.019728 3 1 0 2.944402 1.184764 0.686239 4 6 0 0.451914 -0.956233 -0.491937 5 6 0 -0.967800 -1.091009 0.101183 6 1 0 0.402754 -0.481782 -1.465188 7 1 0 0.839399 -1.961044 -0.642841 8 1 0 -1.526220 -1.803965 -0.500527 9 1 0 -0.893731 -1.524393 1.096146 10 6 0 -1.784710 0.180830 0.186618 11 6 0 -1.401734 1.395432 -0.144100 12 1 0 -2.789698 0.033848 0.544815 13 1 0 -0.415089 1.614238 -0.495846 14 1 0 -2.074594 2.228106 -0.062437 15 6 0 1.409065 -0.208649 0.409432 16 1 0 1.391394 -0.501400 1.445333 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6418147 2.4404632 1.8799155 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 221.1675794496 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) = -231.689056490 A.U. after 10 cycles Convg = 0.8616D-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 0.000812765 0.000398195 0.000148116 2 1 -0.000179063 -0.000122705 0.000146453 3 1 -0.000321452 -0.000174257 -0.000079071 4 6 -0.001381447 -0.001136128 -0.000254467 5 6 -0.000219791 -0.000098548 0.000310944 6 1 -0.000131517 0.000122965 0.000167755 7 1 0.000142703 -0.000142639 0.000112231 8 1 0.000296296 -0.000070783 0.000015872 9 1 0.000263319 -0.000050427 -0.000316457 10 6 -0.000002682 0.000816522 0.000060992 11 6 -0.000563489 0.000605058 -0.000463285 12 1 0.000446402 -0.000437815 -0.000039144 13 1 -0.000038231 -0.000119727 0.000085532 14 1 0.000032078 -0.000314893 0.000119298 15 6 0.001111135 0.001042990 0.000313966 16 1 -0.000267028 -0.000317809 -0.000328736 ------------------------------------------------------------------- Cartesian Forces: Max 0.001381447 RMS 0.000448314 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001305358 RMS 0.000397874 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 DE= -9.17D-05 DEPred=-1.20D-04 R= 7.66D-01 SS= 1.41D+00 RLast= 1.29D-01 DXNew= 1.4270D+00 3.8816D-01 Trust test= 7.66D-01 RLast= 1.29D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 1 0 0 Eigenvalues --- 0.00226 0.00239 0.00649 0.01261 0.01726 Eigenvalues --- 0.02628 0.02679 0.02721 0.03521 0.03780 Eigenvalues --- 0.04348 0.05258 0.06051 0.09381 0.09855 Eigenvalues --- 0.11892 0.13245 0.13921 0.15962 0.16000 Eigenvalues --- 0.16019 0.16025 0.16692 0.20480 0.21688 Eigenvalues --- 0.22205 0.26903 0.27923 0.28869 0.36058 Eigenvalues --- 0.36962 0.36980 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37246 0.37268 0.37309 0.49299 Eigenvalues --- 0.53969 0.66647 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.59361099D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.82037 0.17963 Iteration 1 RMS(Cart)= 0.01703748 RMS(Int)= 0.00009287 Iteration 2 RMS(Cart)= 0.00016697 RMS(Int)= 0.00000442 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000442 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03153 0.00002 -0.00005 -0.00013 -0.00018 2.03135 R2 2.02803 0.00001 -0.00002 -0.00012 -0.00014 2.02789 R3 2.48769 0.00008 0.00062 0.00020 0.00082 2.48850 R4 2.91872 0.00000 0.00011 -0.00132 -0.00122 2.91750 R5 2.04819 0.00020 -0.00040 0.00066 0.00026 2.04844 R6 2.05500 0.00005 -0.00010 -0.00050 -0.00060 2.05439 R7 2.85810 -0.00029 -0.00049 0.00266 0.00216 2.86027 R8 2.05468 -0.00001 -0.00006 -0.00091 -0.00098 2.05370 R9 2.05560 0.00025 -0.00038 0.00058 0.00021 2.05581 R10 2.86106 -0.00007 0.00043 0.00043 0.00085 2.86191 R11 2.48648 0.00024 0.00071 0.00010 0.00081 2.48729 R12 2.03522 0.00014 0.00003 -0.00042 -0.00039 2.03483 R13 2.02216 0.00003 0.00036 -0.00098 -0.00063 2.02153 R14 2.02893 0.00007 -0.00008 0.00009 0.00001 2.02895 R15 2.03451 0.00017 -0.00004 -0.00012 -0.00015 2.03436 A1 2.03095 -0.00015 0.00034 0.00054 0.00087 2.03182 A2 2.12563 0.00026 -0.00024 0.00054 0.00029 2.12592 A3 2.12657 -0.00010 -0.00010 -0.00102 -0.00113 2.12545 A4 1.91913 0.00002 -0.00004 0.00087 0.00083 1.91996 A5 1.87569 -0.00053 0.00075 -0.00099 -0.00024 1.87545 A6 1.97794 0.00115 -0.00109 0.00290 0.00181 1.97974 A7 1.87133 0.00020 0.00000 0.00185 0.00185 1.87318 A8 1.92568 -0.00016 -0.00020 0.00022 0.00002 1.92571 A9 1.89012 -0.00075 0.00067 -0.00503 -0.00435 1.88577 A10 1.89314 -0.00023 -0.00043 0.00272 0.00229 1.89543 A11 1.90014 -0.00049 0.00009 -0.00064 -0.00056 1.89958 A12 2.03123 0.00131 -0.00073 -0.00116 -0.00189 2.02934 A13 1.85450 -0.00001 -0.00026 0.00198 0.00172 1.85622 A14 1.88068 -0.00054 0.00126 -0.00322 -0.00196 1.87872 A15 1.89633 -0.00013 0.00011 0.00062 0.00073 1.89706 A16 2.21958 0.00101 -0.00070 -0.00119 -0.00190 2.21768 A17 1.99064 -0.00084 0.00020 0.00254 0.00273 1.99337 A18 2.07279 -0.00018 0.00053 -0.00120 -0.00068 2.07212 A19 2.14092 0.00010 -0.00026 -0.00068 -0.00094 2.13999 A20 2.11108 -0.00003 -0.00009 -0.00019 -0.00028 2.11080 A21 2.03114 -0.00007 0.00027 0.00082 0.00110 2.03224 A22 2.18103 0.00052 -0.00073 0.00045 -0.00027 2.18075 A23 2.08767 -0.00009 0.00055 -0.00117 -0.00061 2.08705 A24 2.01378 -0.00042 0.00031 0.00093 0.00124 2.01502 D1 0.03132 0.00007 -0.00212 0.00235 0.00023 0.03155 D2 3.13031 0.00022 0.00400 0.00853 0.01253 -3.14035 D3 -3.10061 -0.00040 -0.00558 -0.00478 -0.01036 -3.11097 D4 -0.00162 -0.00025 0.00054 0.00140 0.00194 0.00032 D5 1.17792 0.00014 -0.00053 0.02146 0.02093 1.19884 D6 -3.09437 -0.00026 -0.00103 0.02491 0.02389 -3.07048 D7 -0.94505 0.00012 -0.00134 0.02436 0.02303 -0.92202 D8 -0.85344 0.00019 -0.00093 0.01935 0.01842 -0.83502 D9 1.15745 -0.00021 -0.00143 0.02281 0.02139 1.17884 D10 -2.97641 0.00017 -0.00174 0.02226 0.02052 -2.95589 D11 -2.94105 0.00079 -0.00161 0.02453 0.02292 -2.91814 D12 -0.93016 0.00039 -0.00211 0.02798 0.02588 -0.90428 D13 1.21916 0.00077 -0.00242 0.02743 0.02502 1.24418 D14 -2.38264 -0.00056 0.00313 -0.01653 -0.01340 -2.39604 D15 0.79994 -0.00071 -0.00276 -0.02243 -0.02520 0.77474 D16 -0.22201 0.00019 0.00213 -0.01308 -0.01096 -0.23296 D17 2.96058 0.00005 -0.00377 -0.01899 -0.02276 2.93782 D18 1.82120 -0.00010 0.00241 -0.01368 -0.01126 1.80994 D19 -1.27939 -0.00025 -0.00348 -0.01958 -0.02306 -1.30246 D20 -0.04596 0.00020 0.00553 -0.00297 0.00256 -0.04340 D21 3.07511 0.00033 0.00959 0.00620 0.01580 3.09091 D22 -2.17550 0.00003 0.00561 -0.00321 0.00240 -2.17310 D23 0.94558 0.00016 0.00967 0.00596 0.01563 0.96121 D24 2.10534 0.00039 0.00521 -0.00417 0.00103 2.10637 D25 -1.05677 0.00052 0.00927 0.00499 0.01427 -1.04250 D26 -0.03427 -0.00004 -0.00135 0.00753 0.00618 -0.02810 D27 3.11811 0.00035 0.00289 0.01241 0.01529 3.13340 D28 3.12869 -0.00017 -0.00558 -0.00205 -0.00762 3.12106 D29 -0.00211 0.00022 -0.00134 0.00283 0.00149 -0.00062 Item Value Threshold Converged? Maximum Force 0.001305 0.000450 NO RMS Force 0.000398 0.000300 NO Maximum Displacement 0.046678 0.001800 NO RMS Displacement 0.016997 0.001200 NO Predicted change in Energy=-5.326275D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.486511 0.529180 -0.553459 2 1 0 -4.068007 1.411952 -0.358316 3 1 0 -3.362150 -0.151532 0.266749 4 6 0 -3.053703 1.221036 -2.928873 5 6 0 -3.343330 0.485403 -4.254964 6 1 0 -3.806170 1.981623 -2.754704 7 1 0 -2.099147 1.729378 -3.039695 8 1 0 -3.173197 1.174480 -5.077946 9 1 0 -2.621346 -0.319455 -4.375128 10 6 0 -4.737155 -0.084998 -4.414580 11 6 0 -5.710558 -0.060463 -3.528965 12 1 0 -4.918335 -0.547379 -5.370008 13 1 0 -5.593214 0.365989 -2.554938 14 1 0 -6.668898 -0.491189 -3.749945 15 6 0 -2.955975 0.294866 -1.735723 16 1 0 -2.380818 -0.601655 -1.891848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074944 0.000000 3 H 1.073115 1.825766 0.000000 4 C 2.511689 2.770023 3.491574 0.000000 5 C 3.704532 4.070321 4.566392 1.543876 0.000000 6 H 2.656549 2.477046 3.725142 1.083990 2.168796 7 H 3.089761 3.341700 4.008188 1.087139 2.138304 8 H 4.581001 4.809573 5.509971 2.152896 1.086772 9 H 4.009220 4.607101 4.703617 2.156779 1.087887 10 C 4.104825 4.375146 4.879540 2.597510 1.514458 11 C 3.761343 3.862511 4.464388 3.010187 2.535511 12 H 5.138896 5.447853 5.861010 3.544472 2.188745 13 H 2.910455 2.871488 3.634198 2.705559 2.822469 14 H 4.624529 4.678646 5.213807 4.083565 3.502596 15 C 1.316860 2.093262 2.091446 1.513588 2.555958 16 H 2.071867 3.041865 2.413538 2.202362 2.773525 6 7 8 9 10 6 H 0.000000 7 H 1.748935 0.000000 8 H 2.539605 2.369802 0.000000 9 H 3.053612 2.500758 1.740786 0.000000 10 C 2.809421 3.484445 2.114783 2.129126 0.000000 11 C 2.897636 4.060198 3.219104 3.213457 1.316218 12 H 3.804285 4.308341 2.468929 2.513543 1.076785 13 H 2.417376 3.781841 3.588275 3.551750 2.096306 14 H 3.911588 5.130107 4.093650 4.099149 2.082873 15 C 2.146230 2.119510 3.462855 2.730536 3.239317 16 H 3.074000 2.613543 3.732793 2.510811 3.490478 11 12 13 14 15 11 C 0.000000 12 H 2.062558 0.000000 13 H 1.069748 3.035511 0.000000 14 H 1.073672 2.385839 1.822057 0.000000 15 C 3.306010 4.215242 2.762463 4.296599 0.000000 16 H 3.749695 4.305756 3.419871 4.674650 1.076537 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 2.273695 0.710505 0.013645 2 1 0 2.325546 1.035876 -1.009561 3 1 0 2.956196 1.176756 0.698026 4 6 0 0.451769 -0.939918 -0.501401 5 6 0 -0.961326 -1.092405 0.101480 6 1 0 0.392821 -0.445238 -1.464131 7 1 0 0.842086 -1.939699 -0.674499 8 1 0 -1.517412 -1.810121 -0.495784 9 1 0 -0.874118 -1.524005 1.096273 10 6 0 -1.791623 0.170953 0.191575 11 6 0 -1.422600 1.388499 -0.145818 12 1 0 -2.787829 0.018553 0.570801 13 1 0 -0.442836 1.613438 -0.511639 14 1 0 -2.098060 2.217255 -0.047387 15 6 0 1.418008 -0.210056 0.406692 16 1 0 1.396065 -0.508281 1.440864 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6777094 2.4147577 1.8709769 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 220.9784146568 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) = -231.689110314 A.U. after 10 cycles Convg = 0.5955D-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 0.000450843 -0.000137101 -0.000748817 2 1 0.000086749 0.000059906 0.000281341 3 1 -0.000067163 0.000045391 0.000134390 4 6 -0.000455825 -0.001024349 0.000508034 5 6 -0.001082815 -0.000220487 0.000176506 6 1 0.000243745 0.000186964 0.000135436 7 1 0.000186136 0.000317253 -0.000137406 8 1 0.000695932 0.000234805 -0.000094109 9 1 0.000068740 0.000033716 -0.000532977 10 6 0.000037043 -0.000365969 0.001307829 11 6 0.000165481 -0.000090137 -0.001036489 12 1 0.000499252 -0.000074931 -0.000333045 13 1 -0.000135033 0.000120573 0.000507992 14 1 -0.000126912 0.000196943 0.000078662 15 6 -0.000811590 0.000744245 0.000030188 16 1 0.000245416 -0.000026822 -0.000277534 ------------------------------------------------------------------- Cartesian Forces: Max 0.001307829 RMS 0.000451731 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000962781 RMS 0.000304872 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -5.38D-05 DEPred=-5.33D-05 R= 1.01D+00 SS= 1.41D+00 RLast= 8.98D-02 DXNew= 1.4270D+00 2.6951D-01 Trust test= 1.01D+00 RLast= 8.98D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 1 0 0 Eigenvalues --- 0.00220 0.00271 0.00616 0.01262 0.01745 Eigenvalues --- 0.02676 0.02701 0.02812 0.03578 0.03719 Eigenvalues --- 0.04746 0.05191 0.05370 0.09377 0.09869 Eigenvalues --- 0.11797 0.13442 0.14458 0.15925 0.16004 Eigenvalues --- 0.16019 0.16034 0.16968 0.20020 0.22048 Eigenvalues --- 0.23017 0.25918 0.28610 0.29142 0.35998 Eigenvalues --- 0.36289 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37247 0.37299 0.38074 0.43758 Eigenvalues --- 0.54063 0.63014 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.61638525D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.05978 0.03123 -0.09100 Iteration 1 RMS(Cart)= 0.01444442 RMS(Int)= 0.00010759 Iteration 2 RMS(Cart)= 0.00014922 RMS(Int)= 0.00000210 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000210 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03135 0.00005 0.00001 0.00038 0.00040 2.03175 R2 2.02789 0.00007 0.00000 0.00023 0.00023 2.02812 R3 2.48850 -0.00049 -0.00026 -0.00101 -0.00128 2.48723 R4 2.91750 -0.00001 -0.00013 -0.00193 -0.00206 2.91544 R5 2.04844 -0.00002 0.00022 0.00052 0.00074 2.04919 R6 2.05439 0.00033 0.00002 0.00116 0.00118 2.05557 R7 2.86027 -0.00088 0.00038 -0.00337 -0.00299 2.85727 R8 2.05370 0.00033 -0.00003 0.00088 0.00085 2.05455 R9 2.05581 0.00008 0.00020 0.00088 0.00109 2.05690 R10 2.86191 -0.00038 -0.00017 -0.00251 -0.00268 2.85923 R11 2.48729 -0.00023 -0.00031 -0.00042 -0.00073 2.48656 R12 2.03483 0.00024 -0.00004 0.00073 0.00069 2.03552 R13 2.02153 0.00050 -0.00022 0.00157 0.00135 2.02288 R14 2.02895 0.00002 0.00004 0.00017 0.00021 2.02916 R15 2.03436 0.00019 0.00001 0.00072 0.00073 2.03509 A1 2.03182 -0.00026 -0.00012 -0.00287 -0.00298 2.02884 A2 2.12592 0.00022 0.00014 0.00203 0.00217 2.12809 A3 2.12545 0.00003 -0.00002 0.00083 0.00081 2.12626 A4 1.91996 0.00036 0.00007 0.00241 0.00248 1.92244 A5 1.87545 -0.00024 -0.00040 -0.00023 -0.00063 1.87482 A6 1.97974 -0.00004 0.00066 0.00002 0.00068 1.98042 A7 1.87318 -0.00015 0.00011 -0.00275 -0.00264 1.87054 A8 1.92571 -0.00002 0.00010 0.00145 0.00154 1.92725 A9 1.88577 0.00006 -0.00060 -0.00122 -0.00182 1.88395 A10 1.89543 -0.00045 0.00035 -0.00013 0.00022 1.89565 A11 1.89958 0.00004 -0.00008 0.00131 0.00123 1.90082 A12 2.02934 0.00066 0.00026 -0.00012 0.00013 2.02948 A13 1.85622 -0.00017 0.00024 -0.00516 -0.00492 1.85129 A14 1.87872 0.00019 -0.00075 0.00434 0.00358 1.88230 A15 1.89706 -0.00034 -0.00001 -0.00076 -0.00078 1.89628 A16 2.21768 0.00082 0.00024 0.00217 0.00241 2.22009 A17 1.99337 -0.00096 0.00006 -0.00365 -0.00358 1.98978 A18 2.07212 0.00014 -0.00031 0.00147 0.00116 2.07328 A19 2.13999 0.00017 0.00007 0.00136 0.00143 2.14142 A20 2.11080 0.00008 0.00003 0.00134 0.00137 2.11218 A21 2.03224 -0.00025 -0.00007 -0.00272 -0.00279 2.02944 A22 2.18075 0.00047 0.00036 0.00244 0.00279 2.18354 A23 2.08705 0.00006 -0.00032 0.00084 0.00052 2.08757 A24 2.01502 -0.00053 -0.00008 -0.00328 -0.00337 2.01165 D1 0.03155 -0.00007 0.00109 -0.00046 0.00062 0.03217 D2 -3.14035 -0.00024 -0.00128 -0.00054 -0.00182 3.14101 D3 -3.11097 0.00009 0.00221 -0.00105 0.00115 -3.10981 D4 0.00032 -0.00008 -0.00016 -0.00113 -0.00129 -0.00098 D5 1.19884 0.00020 0.00152 -0.00522 -0.00370 1.19514 D6 -3.07048 -0.00022 0.00195 -0.01070 -0.00875 -3.07923 D7 -0.92202 -0.00016 0.00205 -0.01074 -0.00869 -0.93071 D8 -0.83502 0.00032 0.00157 -0.00310 -0.00153 -0.83655 D9 1.17884 -0.00011 0.00200 -0.00858 -0.00658 1.17226 D10 -2.95589 -0.00004 0.00211 -0.00862 -0.00651 -2.96240 D11 -2.91814 0.00042 0.00219 -0.00144 0.00075 -2.91739 D12 -0.90428 0.00000 0.00261 -0.00692 -0.00430 -0.90858 D13 1.24418 0.00006 0.00272 -0.00696 -0.00424 1.23994 D14 -2.39604 -0.00043 -0.00239 -0.02365 -0.02604 -2.42208 D15 0.77474 -0.00028 -0.00011 -0.02363 -0.02374 0.75100 D16 -0.23296 -0.00001 -0.00173 -0.01934 -0.02107 -0.25404 D17 2.93782 0.00015 0.00055 -0.01933 -0.01878 2.91904 D18 1.80994 -0.00015 -0.00189 -0.02255 -0.02444 1.78550 D19 -1.30246 0.00000 0.00039 -0.02253 -0.02215 -1.32460 D20 -0.04340 0.00015 -0.00265 0.01277 0.01013 -0.03328 D21 3.09091 -0.00002 -0.00392 0.01211 0.00819 3.09910 D22 -2.17310 0.00014 -0.00270 0.00964 0.00693 -2.16617 D23 0.96121 -0.00003 -0.00397 0.00897 0.00500 0.96621 D24 2.10637 0.00041 -0.00258 0.01381 0.01123 2.11760 D25 -1.04250 0.00024 -0.00384 0.01314 0.00930 -1.03320 D26 -0.02810 -0.00012 0.00105 -0.00301 -0.00196 -0.03005 D27 3.13340 -0.00025 -0.00055 -0.00215 -0.00270 3.13070 D28 3.12106 0.00007 0.00237 -0.00230 0.00008 3.12114 D29 -0.00062 -0.00007 0.00077 -0.00144 -0.00067 -0.00129 Item Value Threshold Converged? Maximum Force 0.000963 0.000450 NO RMS Force 0.000305 0.000300 NO Maximum Displacement 0.058332 0.001800 NO RMS Displacement 0.014456 0.001200 NO Predicted change in Energy=-2.752138D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.474063 0.534747 -0.545939 2 1 0 -4.037139 1.426907 -0.338693 3 1 0 -3.350195 -0.148992 0.271980 4 6 0 -3.060468 1.220059 -2.926449 5 6 0 -3.345158 0.487309 -4.253934 6 1 0 -3.810801 1.983432 -2.752820 7 1 0 -2.104436 1.727808 -3.033298 8 1 0 -3.172605 1.178126 -5.075550 9 1 0 -2.619395 -0.314494 -4.376935 10 6 0 -4.734759 -0.088775 -4.416506 11 6 0 -5.714159 -0.063737 -3.538120 12 1 0 -4.906596 -0.555623 -5.371898 13 1 0 -5.606462 0.367150 -2.564147 14 1 0 -6.670299 -0.497636 -3.762937 15 6 0 -2.965170 0.293363 -1.735520 16 1 0 -2.406810 -0.612408 -1.901579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075154 0.000000 3 H 1.073235 1.824356 0.000000 4 C 2.511482 2.773653 3.491159 0.000000 5 C 3.710539 4.085437 4.570427 1.542786 0.000000 6 H 2.661279 2.487762 3.729452 1.084383 2.169919 7 H 3.079972 3.329681 3.999894 1.087761 2.137331 8 H 4.584996 4.821527 5.512609 2.152433 1.087223 9 H 4.015993 4.620593 4.708915 2.157153 1.088462 10 C 4.118182 4.405965 4.889023 2.595490 1.513041 11 C 3.785415 3.907781 4.484692 3.010706 2.535391 12 H 5.150820 5.479009 5.868654 3.541392 2.185323 13 H 2.940813 2.922072 3.660705 2.709391 2.825475 14 H 4.650895 4.728937 5.236908 4.084247 3.502536 15 C 1.316185 2.094079 2.091407 1.512004 2.554293 16 H 2.071896 3.042925 2.414351 2.198991 2.761060 6 7 8 9 10 6 H 0.000000 7 H 1.748055 0.000000 8 H 2.539860 2.369373 0.000000 9 H 3.055759 2.498308 1.738395 0.000000 10 C 2.813466 3.483079 2.116531 2.127741 0.000000 11 C 2.903510 4.061352 3.219536 3.216217 1.315831 12 H 3.808824 4.305254 2.469905 2.505869 1.077149 13 H 2.423295 3.786248 3.590053 3.559972 2.097371 14 H 3.918260 5.131480 4.094508 4.101263 2.083419 15 C 2.146235 2.117243 3.461449 2.732421 3.234990 16 H 3.071513 2.617026 3.723781 2.502266 3.466756 11 12 13 14 15 11 C 0.000000 12 H 2.063214 0.000000 13 H 1.070461 3.037234 0.000000 14 H 1.073785 2.388047 1.821182 0.000000 15 C 3.306634 4.208700 2.769204 4.296985 0.000000 16 H 3.730666 4.277297 3.411203 4.653512 1.076923 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 2.286352 0.703048 0.014775 2 1 0 2.359790 1.013736 -1.011887 3 1 0 2.964646 1.171471 0.702039 4 6 0 0.452752 -0.934166 -0.499990 5 6 0 -0.959889 -1.092167 0.099733 6 1 0 0.395871 -0.444338 -1.465764 7 1 0 0.848227 -1.933234 -0.669360 8 1 0 -1.511893 -1.813447 -0.497847 9 1 0 -0.874419 -1.527031 1.093885 10 6 0 -1.792977 0.167448 0.192624 11 6 0 -1.433307 1.386176 -0.149065 12 1 0 -2.786277 0.008483 0.577768 13 1 0 -0.456682 1.617948 -0.521047 14 1 0 -2.112514 2.211902 -0.049729 15 6 0 1.413798 -0.200516 0.407922 16 1 0 1.372881 -0.484421 1.445943 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7066460 2.4009165 1.8663843 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 220.9382954281 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) = -231.689140732 A.U. after 10 cycles Convg = 0.5011D-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 -0.000204925 0.000144374 0.000318852 2 1 0.000098792 0.000004380 -0.000077281 3 1 0.000087502 -0.000035753 -0.000036387 4 6 0.000215116 0.000418652 0.000392340 5 6 -0.000096173 -0.000288744 -0.000044402 6 1 0.000179348 -0.000172396 -0.000014608 7 1 -0.000058394 0.000161281 -0.000203052 8 1 0.000066730 0.000212921 0.000100903 9 1 -0.000135741 0.000157227 -0.000057177 10 6 -0.000053742 -0.000471810 -0.000021790 11 6 -0.000282203 0.000099138 -0.000040678 12 1 0.000135747 -0.000060856 -0.000040176 13 1 0.000105378 0.000087127 0.000100910 14 1 0.000059843 0.000074505 -0.000087748 15 6 -0.000150250 -0.000379247 -0.000347053 16 1 0.000032974 0.000049202 0.000057345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000471810 RMS 0.000181424 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000462120 RMS 0.000122188 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -3.04D-05 DEPred=-2.75D-05 R= 1.11D+00 SS= 1.41D+00 RLast= 6.36D-02 DXNew= 1.4270D+00 1.9078D-01 Trust test= 1.11D+00 RLast= 6.36D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00207 0.00283 0.00483 0.01268 0.01734 Eigenvalues --- 0.02679 0.02699 0.02819 0.03573 0.03922 Eigenvalues --- 0.04891 0.05163 0.05451 0.09517 0.09937 Eigenvalues --- 0.13012 0.13735 0.14788 0.15886 0.16005 Eigenvalues --- 0.16021 0.16070 0.16371 0.21241 0.22049 Eigenvalues --- 0.23606 0.25847 0.28355 0.28942 0.35582 Eigenvalues --- 0.36207 0.37215 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37241 0.37300 0.38019 0.41049 Eigenvalues --- 0.54112 0.62799 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.66572690D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14658 0.03494 -0.14379 -0.03772 Iteration 1 RMS(Cart)= 0.01860142 RMS(Int)= 0.00021023 Iteration 2 RMS(Cart)= 0.00033401 RMS(Int)= 0.00000228 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000228 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03175 -0.00006 0.00004 -0.00030 -0.00027 2.03148 R2 2.02812 0.00001 0.00001 -0.00005 -0.00004 2.02808 R3 2.48723 0.00021 -0.00017 0.00092 0.00076 2.48798 R4 2.91544 0.00020 -0.00055 0.00013 -0.00042 2.91503 R5 2.04919 -0.00025 0.00024 -0.00091 -0.00067 2.04851 R6 2.05557 0.00004 0.00009 -0.00014 -0.00005 2.05552 R7 2.85727 0.00006 0.00006 0.00100 0.00106 2.85833 R8 2.05455 0.00007 -0.00004 -0.00024 -0.00028 2.05428 R9 2.05690 -0.00020 0.00028 -0.00078 -0.00050 2.05639 R10 2.85923 0.00015 -0.00033 0.00121 0.00088 2.86012 R11 2.48656 0.00007 -0.00011 0.00073 0.00062 2.48718 R12 2.03552 0.00004 0.00002 -0.00010 -0.00007 2.03544 R13 2.02288 0.00014 0.00001 0.00036 0.00036 2.02324 R14 2.02916 -0.00007 0.00005 -0.00026 -0.00020 2.02896 R15 2.03509 -0.00003 0.00009 -0.00023 -0.00014 2.03495 A1 2.02884 0.00012 -0.00035 0.00136 0.00101 2.02984 A2 2.12809 -0.00006 0.00042 -0.00043 -0.00001 2.12808 A3 2.12626 -0.00006 -0.00007 -0.00093 -0.00100 2.12526 A4 1.92244 0.00013 0.00052 0.00012 0.00064 1.92308 A5 1.87482 -0.00010 -0.00029 0.00067 0.00038 1.87520 A6 1.98042 -0.00023 0.00066 -0.00194 -0.00128 1.97914 A7 1.87054 -0.00006 -0.00005 -0.00004 -0.00009 1.87046 A8 1.92725 0.00003 0.00027 -0.00121 -0.00094 1.92631 A9 1.88395 0.00025 -0.00120 0.00261 0.00141 1.88537 A10 1.89565 -0.00025 0.00054 -0.00058 -0.00004 1.89561 A11 1.90082 -0.00013 0.00006 -0.00058 -0.00052 1.90030 A12 2.02948 0.00046 -0.00017 0.00014 -0.00003 2.02944 A13 1.85129 0.00008 -0.00035 0.00067 0.00031 1.85161 A14 1.88230 -0.00004 -0.00010 0.00154 0.00144 1.88374 A15 1.89628 -0.00014 -0.00001 -0.00110 -0.00111 1.89517 A16 2.22009 -0.00001 0.00016 -0.00189 -0.00174 2.21835 A17 1.98978 -0.00012 -0.00007 0.00102 0.00095 1.99073 A18 2.07328 0.00013 -0.00006 0.00082 0.00075 2.07403 A19 2.14142 -0.00008 0.00009 -0.00103 -0.00094 2.14048 A20 2.11218 -0.00004 0.00017 -0.00026 -0.00010 2.11208 A21 2.02944 0.00012 -0.00027 0.00133 0.00106 2.03051 A22 2.18354 -0.00009 0.00051 -0.00108 -0.00057 2.18297 A23 2.08757 0.00001 -0.00015 -0.00018 -0.00034 2.08723 A24 2.01165 0.00008 -0.00033 0.00115 0.00081 2.01246 D1 0.03217 -0.00002 0.00058 0.00071 0.00129 0.03346 D2 3.14101 -0.00010 0.00117 -0.00353 -0.00236 3.13865 D3 -3.10981 0.00008 -0.00054 0.00423 0.00369 -3.10613 D4 -0.00098 0.00000 0.00005 -0.00001 0.00004 -0.00094 D5 1.19514 0.00007 0.00337 -0.00453 -0.00116 1.19398 D6 -3.07923 -0.00004 0.00327 -0.00435 -0.00109 -3.08032 D7 -0.93071 0.00000 0.00319 -0.00619 -0.00301 -0.93372 D8 -0.83655 0.00014 0.00332 -0.00493 -0.00162 -0.83817 D9 1.17226 0.00002 0.00322 -0.00476 -0.00154 1.17072 D10 -2.96240 0.00007 0.00314 -0.00660 -0.00346 -2.96586 D11 -2.91739 0.00004 0.00461 -0.00747 -0.00286 -2.92025 D12 -0.90858 -0.00008 0.00451 -0.00729 -0.00278 -0.91137 D13 1.23994 -0.00003 0.00443 -0.00913 -0.00470 1.23524 D14 -2.42208 -0.00011 -0.00691 -0.00712 -0.01402 -2.43610 D15 0.75100 -0.00003 -0.00747 -0.00302 -0.01049 0.74051 D16 -0.25404 -0.00009 -0.00552 -0.00934 -0.01487 -0.26890 D17 2.91904 -0.00001 -0.00609 -0.00525 -0.01134 2.90771 D18 1.78550 -0.00001 -0.00613 -0.00854 -0.01467 1.77083 D19 -1.32460 0.00007 -0.00670 -0.00444 -0.01114 -1.33574 D20 -0.03328 0.00013 0.00079 0.03759 0.03837 0.00510 D21 3.09910 0.00003 0.00205 0.03194 0.03400 3.13310 D22 -2.16617 0.00018 0.00027 0.03704 0.03731 -2.12886 D23 0.96621 0.00008 0.00154 0.03140 0.03294 0.99915 D24 2.11760 0.00018 0.00074 0.03602 0.03676 2.15437 D25 -1.03320 0.00008 0.00201 0.03038 0.03239 -1.00081 D26 -0.03005 -0.00005 0.00112 -0.00316 -0.00204 -0.03209 D27 3.13070 -0.00012 0.00177 -0.00544 -0.00367 3.12703 D28 3.12114 0.00006 -0.00020 0.00273 0.00253 3.12367 D29 -0.00129 -0.00002 0.00045 0.00044 0.00090 -0.00039 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.079826 0.001800 NO RMS Displacement 0.018653 0.001200 NO Predicted change in Energy=-1.707126D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.464323 0.530088 -0.541321 2 1 0 -4.021647 1.424181 -0.327693 3 1 0 -3.334376 -0.155495 0.274079 4 6 0 -3.066184 1.220001 -2.923646 5 6 0 -3.346229 0.489259 -4.252970 6 1 0 -3.821384 1.977312 -2.746819 7 1 0 -2.113755 1.734741 -3.028929 8 1 0 -3.180298 1.184024 -5.072422 9 1 0 -2.613994 -0.305841 -4.378747 10 6 0 -4.730851 -0.100076 -4.414884 11 6 0 -5.720529 -0.051884 -3.548578 12 1 0 -4.890116 -0.594411 -5.358511 13 1 0 -5.624480 0.409392 -2.587174 14 1 0 -6.672845 -0.494850 -3.771416 15 6 0 -2.966123 0.288838 -1.735888 16 1 0 -2.411381 -0.618045 -1.907425 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075012 0.000000 3 H 1.073214 1.824787 0.000000 4 C 2.511965 2.773729 3.491327 0.000000 5 C 3.713751 4.091218 4.572747 1.542566 0.000000 6 H 2.661986 2.489624 3.729861 1.084027 2.169923 7 H 3.076266 3.321623 3.996595 1.087733 2.137404 8 H 4.586848 4.824728 5.513903 2.152104 1.087076 9 H 4.018417 4.624447 4.710663 2.156383 1.088197 10 C 4.123795 4.419441 4.892809 2.595671 1.513509 11 C 3.804307 3.929257 4.507456 3.008950 2.535016 12 H 5.148078 5.489817 5.859953 3.542229 2.186356 13 H 2.977643 2.950275 3.708158 2.704659 2.823417 14 H 4.666758 4.750869 5.256098 4.082577 3.502391 15 C 1.316585 2.094314 2.091174 1.512563 2.553497 16 H 2.071989 3.042893 2.413469 2.199974 2.757107 6 7 8 9 10 6 H 0.000000 7 H 1.747691 0.000000 8 H 2.539434 2.369951 0.000000 9 H 3.055122 2.497243 1.738271 0.000000 10 C 2.815157 3.483765 2.117896 2.127141 0.000000 11 C 2.892612 4.058434 3.209727 3.225561 1.316158 12 H 3.817969 4.308142 2.483577 2.494783 1.077110 13 H 2.394789 3.778477 3.570790 3.575517 2.097297 14 H 3.910526 5.129101 4.087679 4.108388 2.083565 15 C 2.145786 2.118755 3.461168 2.731729 3.231491 16 H 3.070597 2.623347 3.722350 2.499191 3.454791 11 12 13 14 15 11 C 0.000000 12 H 2.063924 0.000000 13 H 1.070653 3.037635 0.000000 14 H 1.073677 2.388914 1.821855 0.000000 15 C 3.314919 4.195864 2.793937 4.300852 0.000000 16 H 3.736895 4.249080 3.441176 4.652926 1.076847 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 2.292780 0.702752 0.021070 2 1 0 2.372851 1.014142 -1.004734 3 1 0 2.971047 1.164813 0.712620 4 6 0 0.454284 -0.925869 -0.505704 5 6 0 -0.956644 -1.093845 0.094777 6 1 0 0.395096 -0.426043 -1.465801 7 1 0 0.852470 -1.921871 -0.686231 8 1 0 -1.508237 -1.809072 -0.510144 9 1 0 -0.867776 -1.540070 1.083290 10 6 0 -1.791424 0.163684 0.206462 11 6 0 -1.446397 1.380604 -0.157315 12 1 0 -2.772124 0.004259 0.622366 13 1 0 -0.482384 1.610789 -0.562275 14 1 0 -2.125108 2.204929 -0.044964 15 6 0 1.413471 -0.197092 0.409003 16 1 0 1.367734 -0.483278 1.446117 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7188173 2.3893852 1.8645184 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 220.8574499490 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) = -231.689154965 A.U. after 10 cycles Convg = 0.6428D-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 0.000149001 -0.000075634 -0.000325263 2 1 -0.000022345 0.000012127 -0.000025815 3 1 -0.000074283 -0.000021471 0.000009655 4 6 0.000093372 -0.000018250 0.000498822 5 6 -0.000190617 -0.000598665 0.000008855 6 1 0.000119388 0.000113260 -0.000021060 7 1 -0.000052551 0.000075585 -0.000144140 8 1 -0.000030770 0.000203649 -0.000132295 9 1 0.000014645 0.000127048 -0.000057599 10 6 -0.000235559 0.000061865 0.000369330 11 6 0.000261979 0.000063995 -0.000418308 12 1 0.000142934 -0.000049338 -0.000016331 13 1 -0.000010780 -0.000079252 0.000139763 14 1 -0.000001214 0.000047764 0.000040160 15 6 -0.000139537 0.000128449 0.000102495 16 1 -0.000023664 0.000008868 -0.000028270 ------------------------------------------------------------------- Cartesian Forces: Max 0.000598665 RMS 0.000175265 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000345170 RMS 0.000106819 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 4 5 6 7 8 9 DE= -1.42D-05 DEPred=-1.71D-05 R= 8.34D-01 SS= 1.41D+00 RLast= 9.29D-02 DXNew= 1.4270D+00 2.7879D-01 Trust test= 8.34D-01 RLast= 9.29D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00187 0.00257 0.00664 0.01271 0.01777 Eigenvalues --- 0.02678 0.02702 0.02814 0.03655 0.04165 Eigenvalues --- 0.04739 0.05096 0.05494 0.09484 0.09881 Eigenvalues --- 0.12970 0.13495 0.14590 0.15877 0.16016 Eigenvalues --- 0.16027 0.16058 0.16234 0.20702 0.22209 Eigenvalues --- 0.23044 0.25011 0.28712 0.29191 0.35597 Eigenvalues --- 0.36309 0.37219 0.37230 0.37230 0.37231 Eigenvalues --- 0.37232 0.37287 0.37362 0.37546 0.42964 Eigenvalues --- 0.54282 0.62848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.79675867D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.98528 0.13575 -0.24716 0.04824 0.07790 Iteration 1 RMS(Cart)= 0.00552630 RMS(Int)= 0.00001446 Iteration 2 RMS(Cart)= 0.00002604 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03148 0.00002 0.00005 0.00005 0.00010 2.03158 R2 2.02808 0.00001 0.00004 0.00002 0.00005 2.02813 R3 2.48798 -0.00035 0.00000 -0.00055 -0.00055 2.48743 R4 2.91503 0.00017 -0.00004 0.00042 0.00038 2.91540 R5 2.04851 -0.00001 -0.00011 0.00023 0.00012 2.04864 R6 2.05552 0.00000 0.00017 -0.00009 0.00008 2.05560 R7 2.85833 -0.00025 -0.00087 -0.00006 -0.00093 2.85740 R8 2.05428 0.00023 0.00020 0.00043 0.00063 2.05491 R9 2.05639 -0.00008 -0.00005 0.00000 -0.00005 2.05635 R10 2.86012 -0.00017 -0.00026 -0.00077 -0.00103 2.85908 R11 2.48718 -0.00034 0.00011 -0.00067 -0.00056 2.48662 R12 2.03544 0.00002 0.00015 -0.00001 0.00014 2.03558 R13 2.02324 0.00009 0.00039 -0.00009 0.00030 2.02355 R14 2.02896 -0.00003 -0.00001 -0.00002 -0.00003 2.02892 R15 2.03495 -0.00002 0.00009 -0.00004 0.00006 2.03500 A1 2.02984 0.00000 -0.00034 -0.00002 -0.00036 2.02948 A2 2.12808 -0.00006 0.00012 -0.00022 -0.00010 2.12798 A3 2.12526 0.00006 0.00021 0.00025 0.00046 2.12572 A4 1.92308 0.00012 0.00017 0.00034 0.00051 1.92359 A5 1.87520 -0.00002 0.00027 -0.00146 -0.00119 1.87402 A6 1.97914 -0.00030 -0.00060 -0.00004 -0.00064 1.97850 A7 1.87046 -0.00010 -0.00055 -0.00063 -0.00118 1.86927 A8 1.92631 0.00006 0.00011 0.00079 0.00091 1.92721 A9 1.88537 0.00025 0.00060 0.00090 0.00150 1.88687 A10 1.89561 -0.00006 -0.00045 -0.00060 -0.00105 1.89457 A11 1.90030 0.00001 0.00026 0.00024 0.00050 1.90080 A12 2.02944 0.00004 -0.00006 0.00075 0.00069 2.03013 A13 1.85161 0.00000 -0.00093 0.00029 -0.00064 1.85097 A14 1.88374 0.00000 0.00120 -0.00192 -0.00071 1.88302 A15 1.89517 0.00001 -0.00012 0.00119 0.00107 1.89624 A16 2.21835 0.00008 0.00025 0.00052 0.00078 2.21913 A17 1.99073 -0.00017 -0.00071 -0.00084 -0.00154 1.98919 A18 2.07403 0.00009 0.00045 0.00030 0.00074 2.07477 A19 2.14048 0.00004 0.00019 0.00017 0.00037 2.14084 A20 2.11208 0.00003 0.00016 0.00011 0.00028 2.11236 A21 2.03051 -0.00007 -0.00037 -0.00029 -0.00066 2.02984 A22 2.18297 -0.00008 0.00006 -0.00009 -0.00002 2.18295 A23 2.08723 0.00007 0.00038 -0.00009 0.00030 2.08754 A24 2.01246 0.00002 -0.00044 0.00023 -0.00021 2.01225 D1 0.03346 -0.00002 -0.00089 -0.00018 -0.00107 0.03239 D2 3.13865 0.00005 -0.00003 0.00160 0.00157 3.14022 D3 -3.10613 -0.00009 -0.00103 -0.00223 -0.00326 -3.10939 D4 -0.00094 -0.00003 -0.00017 -0.00045 -0.00062 -0.00155 D5 1.19398 -0.00005 -0.00330 -0.00645 -0.00975 1.18423 D6 -3.08032 -0.00008 -0.00450 -0.00630 -0.01080 -3.09112 D7 -0.93372 -0.00003 -0.00449 -0.00398 -0.00847 -0.94219 D8 -0.83817 0.00002 -0.00289 -0.00506 -0.00794 -0.84611 D9 1.17072 -0.00001 -0.00409 -0.00491 -0.00899 1.16172 D10 -2.96586 0.00004 -0.00408 -0.00258 -0.00666 -2.97253 D11 -2.92025 -0.00010 -0.00346 -0.00518 -0.00864 -2.92889 D12 -0.91137 -0.00012 -0.00466 -0.00503 -0.00969 -0.92105 D13 1.23524 -0.00007 -0.00465 -0.00270 -0.00735 1.22789 D14 -2.43610 0.00005 0.00010 0.00430 0.00440 -2.43170 D15 0.74051 -0.00002 -0.00074 0.00259 0.00185 0.74236 D16 -0.26890 0.00003 -0.00003 0.00533 0.00531 -0.26360 D17 2.90771 -0.00003 -0.00087 0.00362 0.00275 2.91046 D18 1.77083 0.00009 -0.00028 0.00554 0.00526 1.77609 D19 -1.33574 0.00003 -0.00112 0.00383 0.00271 -1.33304 D20 0.00510 -0.00004 0.00274 0.00810 0.01083 0.01593 D21 3.13310 -0.00003 0.00266 0.00659 0.00925 -3.14083 D22 -2.12886 0.00002 0.00242 0.00987 0.01229 -2.11657 D23 0.99915 0.00003 0.00234 0.00837 0.01071 1.00986 D24 2.15437 0.00001 0.00295 0.00992 0.01287 2.16724 D25 -1.00081 0.00002 0.00287 0.00842 0.01129 -0.98953 D26 -0.03209 -0.00010 -0.00157 -0.00127 -0.00284 -0.03494 D27 3.12703 -0.00002 -0.00095 -0.00054 -0.00149 3.12554 D28 3.12367 -0.00010 -0.00149 0.00030 -0.00118 3.12248 D29 -0.00039 -0.00003 -0.00086 0.00103 0.00017 -0.00022 Item Value Threshold Converged? Maximum Force 0.000345 0.000450 YES RMS Force 0.000107 0.000300 YES Maximum Displacement 0.017744 0.001800 NO RMS Displacement 0.005521 0.001200 NO Predicted change in Energy=-3.810889D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.466833 0.528447 -0.543433 2 1 0 -4.024025 1.422733 -0.330001 3 1 0 -3.341311 -0.159009 0.271122 4 6 0 -3.063652 1.220558 -2.923523 5 6 0 -3.346755 0.490708 -4.252921 6 1 0 -3.815544 1.981151 -2.746279 7 1 0 -2.109874 1.732484 -3.030750 8 1 0 -3.187309 1.188563 -5.071481 9 1 0 -2.611286 -0.300439 -4.384413 10 6 0 -4.729361 -0.102982 -4.410984 11 6 0 -5.720209 -0.050512 -3.546716 12 1 0 -4.885670 -0.603801 -5.351766 13 1 0 -5.626390 0.416458 -2.587664 14 1 0 -6.671529 -0.496518 -3.767661 15 6 0 -2.966034 0.288537 -1.736861 16 1 0 -2.412732 -0.619144 -1.909014 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075065 0.000000 3 H 1.073243 1.824652 0.000000 4 C 2.511255 2.773004 3.490853 0.000000 5 C 3.711623 4.088602 4.570462 1.542765 0.000000 6 H 2.661669 2.488714 3.729596 1.084093 2.170519 7 H 3.078603 3.324751 3.999567 1.087778 2.136722 8 H 4.584442 4.820432 5.512084 2.151752 1.087412 9 H 4.021460 4.626382 4.714545 2.156911 1.088172 10 C 4.117114 4.413585 4.883844 2.595935 1.512961 11 C 3.799027 3.923615 4.499646 3.010196 2.534745 12 H 5.139567 5.483375 5.848055 3.541807 2.184874 13 H 2.975754 2.945710 3.704781 2.706844 2.824063 14 H 4.660073 4.744504 5.245572 4.083833 3.502031 15 C 1.316293 2.094039 2.091202 1.512071 2.552720 16 H 2.071934 3.042830 2.413913 2.199416 2.756460 6 7 8 9 10 6 H 0.000000 7 H 1.747017 0.000000 8 H 2.535633 2.370928 0.000000 9 H 3.056038 2.493309 1.738101 0.000000 10 C 2.819559 3.483632 2.117137 2.127425 0.000000 11 C 2.897603 4.059534 3.205589 3.229490 1.315862 12 H 3.823050 4.307016 2.485067 2.490106 1.077183 13 H 2.398456 3.780759 3.565755 3.582332 2.097373 14 H 3.916468 5.130320 4.084022 4.111497 2.083447 15 C 2.146051 2.119467 3.461026 2.735374 3.227002 16 H 3.070901 2.623008 3.724107 2.503716 3.448629 11 12 13 14 15 11 C 0.000000 12 H 2.064168 0.000000 13 H 1.070814 3.038067 0.000000 14 H 1.073661 2.389600 1.821602 0.000000 15 C 3.313006 4.189130 2.796019 4.297808 0.000000 16 H 3.734276 4.238891 3.443928 4.648329 1.076878 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 2.289308 0.704112 0.021583 2 1 0 2.369532 1.014500 -1.004568 3 1 0 2.964515 1.170474 0.713286 4 6 0 0.455285 -0.928563 -0.504854 5 6 0 -0.957046 -1.093704 0.093622 6 1 0 0.398642 -0.432950 -1.467360 7 1 0 0.851863 -1.925953 -0.681484 8 1 0 -1.510148 -1.804341 -0.515917 9 1 0 -0.871498 -1.545706 1.079774 10 6 0 -1.788092 0.165304 0.209005 11 6 0 -1.444563 1.380752 -0.160003 12 1 0 -2.766047 0.006947 0.631912 13 1 0 -0.482655 1.609722 -0.571038 14 1 0 -2.121563 2.206122 -0.045185 15 6 0 1.412182 -0.197420 0.409551 16 1 0 1.364910 -0.481702 1.447152 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7081144 2.3948233 1.8672049 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 220.9059290939 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) = -231.689159537 A.U. after 9 cycles Convg = 0.5925D-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 -0.000108461 -0.000037426 0.000047230 2 1 0.000034270 0.000012126 -0.000025105 3 1 0.000024862 0.000011337 -0.000004795 4 6 0.000204677 0.000134297 0.000146612 5 6 0.000023731 -0.000116402 -0.000072684 6 1 0.000015971 -0.000044097 0.000008786 7 1 -0.000006641 0.000009930 -0.000015103 8 1 -0.000020963 0.000072064 -0.000039789 9 1 -0.000058396 0.000069315 0.000076542 10 6 -0.000056834 -0.000065927 -0.000062839 11 6 0.000005942 0.000010403 0.000000185 12 1 -0.000032083 -0.000037695 0.000042087 13 1 0.000018824 -0.000049097 -0.000011461 14 1 -0.000004540 0.000032504 -0.000008477 15 6 -0.000042908 -0.000046842 -0.000095664 16 1 0.000002550 0.000045509 0.000014475 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204677 RMS 0.000060944 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000128811 RMS 0.000040888 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 DE= -4.57D-06 DEPred=-3.81D-06 R= 1.20D+00 SS= 1.41D+00 RLast= 3.99D-02 DXNew= 1.4270D+00 1.1979D-01 Trust test= 1.20D+00 RLast= 3.99D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00177 0.00245 0.00641 0.01282 0.01776 Eigenvalues --- 0.02667 0.02701 0.02743 0.03690 0.04313 Eigenvalues --- 0.04905 0.05304 0.05520 0.09443 0.09921 Eigenvalues --- 0.12855 0.13829 0.15078 0.15921 0.15976 Eigenvalues --- 0.16029 0.16114 0.16623 0.21085 0.22205 Eigenvalues --- 0.22570 0.25896 0.28404 0.29267 0.35616 Eigenvalues --- 0.36339 0.36946 0.37221 0.37230 0.37232 Eigenvalues --- 0.37232 0.37258 0.37300 0.37729 0.43036 Eigenvalues --- 0.54357 0.63814 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-2.89756858D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.11099 -0.06955 -0.13365 0.03656 0.05565 Iteration 1 RMS(Cart)= 0.00213633 RMS(Int)= 0.00000157 Iteration 2 RMS(Cart)= 0.00000262 RMS(Int)= 0.00000023 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000023 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03158 -0.00001 -0.00003 0.00000 -0.00003 2.03155 R2 2.02813 -0.00001 -0.00001 -0.00002 -0.00003 2.02811 R3 2.48743 0.00003 0.00004 0.00003 0.00007 2.48750 R4 2.91540 0.00013 0.00028 0.00032 0.00060 2.91600 R5 2.04864 -0.00004 -0.00010 0.00002 -0.00007 2.04857 R6 2.05560 0.00000 -0.00007 0.00000 -0.00007 2.05554 R7 2.85740 -0.00005 0.00010 -0.00034 -0.00025 2.85715 R8 2.05491 0.00007 0.00003 0.00020 0.00023 2.05514 R9 2.05635 -0.00010 -0.00014 -0.00016 -0.00030 2.05605 R10 2.85908 0.00011 0.00012 0.00019 0.00031 2.85940 R11 2.48662 -0.00003 -0.00001 -0.00002 -0.00003 2.48659 R12 2.03558 -0.00001 -0.00003 -0.00001 -0.00004 2.03554 R13 2.02355 -0.00003 -0.00004 -0.00007 -0.00011 2.02344 R14 2.02892 -0.00001 -0.00003 0.00002 -0.00001 2.02891 R15 2.03500 -0.00004 -0.00006 -0.00005 -0.00011 2.03489 A1 2.02948 0.00003 0.00023 -0.00002 0.00021 2.02969 A2 2.12798 -0.00004 -0.00023 -0.00005 -0.00028 2.12770 A3 2.12572 0.00001 0.00000 0.00007 0.00007 2.12579 A4 1.92359 0.00002 -0.00019 0.00015 -0.00004 1.92355 A5 1.87402 0.00004 -0.00004 0.00006 0.00002 1.87403 A6 1.97850 -0.00011 -0.00029 -0.00015 -0.00044 1.97806 A7 1.86927 -0.00001 0.00001 0.00022 0.00022 1.86950 A8 1.92721 0.00000 -0.00008 -0.00022 -0.00030 1.92692 A9 1.88687 0.00007 0.00064 -0.00004 0.00060 1.88747 A10 1.89457 -0.00002 -0.00027 0.00006 -0.00020 1.89437 A11 1.90080 -0.00006 -0.00005 -0.00053 -0.00058 1.90022 A12 2.03013 0.00006 0.00017 0.00026 0.00043 2.03056 A13 1.85097 0.00004 0.00030 0.00013 0.00043 1.85140 A14 1.88302 -0.00001 -0.00024 0.00011 -0.00013 1.88289 A15 1.89624 -0.00001 0.00010 -0.00003 0.00007 1.89631 A16 2.21913 -0.00004 -0.00010 0.00010 0.00000 2.21913 A17 1.98919 0.00007 0.00005 0.00011 0.00016 1.98935 A18 2.07477 -0.00003 0.00004 -0.00020 -0.00015 2.07462 A19 2.14084 -0.00001 -0.00008 0.00000 -0.00008 2.14076 A20 2.11236 0.00001 -0.00008 0.00012 0.00003 2.11239 A21 2.02984 0.00000 0.00017 -0.00013 0.00004 2.02988 A22 2.18295 -0.00003 -0.00027 0.00008 -0.00019 2.18276 A23 2.08754 0.00002 0.00001 0.00010 0.00010 2.08764 A24 2.01225 0.00002 0.00025 -0.00017 0.00008 2.01233 D1 0.03239 -0.00002 -0.00014 -0.00088 -0.00102 0.03137 D2 3.14022 -0.00002 -0.00045 -0.00078 -0.00123 3.13899 D3 -3.10939 0.00002 0.00026 0.00018 0.00044 -3.10895 D4 -0.00155 0.00002 -0.00006 0.00028 0.00022 -0.00133 D5 1.18423 0.00002 -0.00195 0.00044 -0.00152 1.18271 D6 -3.09112 0.00002 -0.00177 0.00034 -0.00142 -3.09254 D7 -0.94219 0.00000 -0.00154 0.00006 -0.00148 -0.94367 D8 -0.84611 0.00000 -0.00183 0.00006 -0.00177 -0.84789 D9 1.16172 0.00000 -0.00165 -0.00003 -0.00168 1.16004 D10 -2.97253 -0.00002 -0.00142 -0.00031 -0.00174 -2.97426 D11 -2.92889 -0.00005 -0.00242 0.00016 -0.00226 -2.93115 D12 -0.92105 -0.00004 -0.00223 0.00007 -0.00217 -0.92322 D13 1.22789 -0.00006 -0.00201 -0.00022 -0.00223 1.22566 D14 -2.43170 0.00004 0.00305 0.00092 0.00398 -2.42772 D15 0.74236 0.00004 0.00336 0.00082 0.00418 0.74654 D16 -0.26360 -0.00001 0.00253 0.00084 0.00337 -0.26023 D17 2.91046 -0.00001 0.00283 0.00074 0.00358 2.91403 D18 1.77609 0.00001 0.00286 0.00097 0.00382 1.77992 D19 -1.33304 0.00002 0.00316 0.00086 0.00403 -1.32901 D20 0.01593 0.00001 0.00172 0.00057 0.00229 0.01821 D21 -3.14083 0.00002 0.00080 0.00162 0.00242 -3.13842 D22 -2.11657 0.00000 0.00214 0.00022 0.00236 -2.11421 D23 1.00986 0.00001 0.00122 0.00127 0.00249 1.01235 D24 2.16724 -0.00003 0.00186 0.00003 0.00189 2.16912 D25 -0.98953 -0.00003 0.00094 0.00107 0.00202 -0.98751 D26 -0.03494 -0.00003 -0.00056 -0.00081 -0.00137 -0.03631 D27 3.12554 -0.00002 -0.00092 -0.00002 -0.00094 3.12460 D28 3.12248 -0.00004 0.00039 -0.00190 -0.00151 3.12097 D29 -0.00022 -0.00003 0.00003 -0.00111 -0.00108 -0.00130 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000041 0.000300 YES Maximum Displacement 0.006388 0.001800 NO RMS Displacement 0.002136 0.001200 NO Predicted change in Energy=-6.064893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.469163 0.527264 -0.544920 2 1 0 -4.027405 1.421095 -0.332410 3 1 0 -3.344004 -0.160047 0.269793 4 6 0 -3.062082 1.220974 -2.923661 5 6 0 -3.346834 0.491154 -4.253091 6 1 0 -3.813246 1.982111 -2.745898 7 1 0 -2.107902 1.731941 -3.031531 8 1 0 -3.188919 1.189535 -5.071661 9 1 0 -2.611032 -0.299351 -4.385267 10 6 0 -4.729361 -0.103485 -4.409864 11 6 0 -5.720034 -0.049980 -3.545484 12 1 0 -4.885761 -0.606117 -5.349639 13 1 0 -5.625772 0.417589 -2.586832 14 1 0 -6.671475 -0.496031 -3.765778 15 6 0 -2.965399 0.288575 -1.737386 16 1 0 -2.410126 -0.617990 -1.908715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075049 0.000000 3 H 1.073228 1.824746 0.000000 4 C 2.511047 2.772450 3.490679 0.000000 5 C 3.710364 4.086528 4.569524 1.543083 0.000000 6 H 2.660691 2.487072 3.728729 1.084055 2.170742 7 H 3.080180 3.326616 4.000788 1.087743 2.136987 8 H 4.583506 4.818421 5.511492 2.151971 1.087533 9 H 4.020938 4.625116 4.714470 2.156647 1.088013 10 C 4.113847 4.409390 4.880737 2.596692 1.513128 11 C 3.795131 3.918278 4.495995 3.011095 2.534879 12 H 5.135818 5.478956 5.844143 3.542518 2.185112 13 H 2.971935 2.940106 3.701410 2.707653 2.824074 14 H 4.655735 4.738618 5.241258 4.084725 3.502177 15 C 1.316330 2.093900 2.091260 1.511940 2.552510 16 H 2.071980 3.042729 2.414070 2.199306 2.757485 6 7 8 9 10 6 H 0.000000 7 H 1.747103 0.000000 8 H 2.535179 2.371694 0.000000 9 H 3.055800 2.492365 1.738353 0.000000 10 C 2.820950 3.484342 2.117272 2.127507 0.000000 11 C 2.899064 4.060405 3.205020 3.230064 1.315845 12 H 3.824746 4.307742 2.486144 2.489681 1.077162 13 H 2.399642 3.781625 3.564902 3.582880 2.097264 14 H 3.918012 5.131196 4.083462 4.112134 2.083445 15 C 2.145694 2.119768 3.461081 2.735417 3.226052 16 H 3.070854 2.621875 3.725304 2.505035 3.449537 11 12 13 14 15 11 C 0.000000 12 H 2.064043 0.000000 13 H 1.070757 3.037877 0.000000 14 H 1.073653 2.389458 1.821568 0.000000 15 C 3.312379 4.187677 2.795674 4.297090 0.000000 16 H 3.735925 4.238970 3.445671 4.650016 1.076820 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 2.286790 0.705747 0.021674 2 1 0 2.365588 1.016615 -1.004426 3 1 0 2.962047 1.172530 0.713021 4 6 0 0.455886 -0.930125 -0.504701 5 6 0 -0.957140 -1.093859 0.093341 6 1 0 0.400021 -0.435145 -1.467535 7 1 0 0.851927 -1.927887 -0.680216 8 1 0 -1.510874 -1.803440 -0.517071 9 1 0 -0.871876 -1.546532 1.079033 10 6 0 -1.787157 0.165949 0.209575 11 6 0 -1.443344 1.380969 -0.160513 12 1 0 -2.764493 0.008681 0.634261 13 1 0 -0.481543 1.609181 -0.572070 14 1 0 -2.119829 2.206756 -0.045729 15 6 0 1.412035 -0.198153 0.409608 16 1 0 1.366602 -0.483920 1.446823 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7013627 2.3977194 1.8682945 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 220.9174386138 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) = -231.689160162 A.U. after 8 cycles Convg = 0.8462D-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 0.000036763 0.000002713 0.000011050 2 1 -0.000018127 -0.000010594 -0.000007668 3 1 -0.000011252 -0.000005327 -0.000004453 4 6 0.000002790 0.000024599 0.000006373 5 6 -0.000004310 0.000007459 -0.000021433 6 1 0.000004704 -0.000006382 -0.000006655 7 1 0.000003921 0.000000129 -0.000003212 8 1 -0.000006327 -0.000008449 0.000007393 9 1 -0.000001433 -0.000000556 0.000005776 10 6 0.000015220 -0.000032457 -0.000000219 11 6 0.000013339 -0.000011080 0.000005243 12 1 -0.000017632 0.000021146 -0.000006833 13 1 -0.000008160 0.000018205 -0.000006520 14 1 0.000001481 -0.000001943 0.000002474 15 6 -0.000002379 0.000011762 0.000018105 16 1 -0.000008596 -0.000009225 0.000000579 ------------------------------------------------------------------- Cartesian Forces: Max 0.000036763 RMS 0.000012230 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000023774 RMS 0.000008604 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 DE= -6.25D-07 DEPred=-6.06D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 1.27D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00175 0.00229 0.00624 0.01281 0.01781 Eigenvalues --- 0.02664 0.02701 0.03207 0.03702 0.04335 Eigenvalues --- 0.04958 0.05239 0.05440 0.09410 0.09967 Eigenvalues --- 0.12884 0.13886 0.15045 0.15878 0.15982 Eigenvalues --- 0.16037 0.16130 0.16445 0.21288 0.21835 Eigenvalues --- 0.22511 0.25769 0.28472 0.29651 0.35649 Eigenvalues --- 0.36326 0.37107 0.37222 0.37231 0.37232 Eigenvalues --- 0.37237 0.37257 0.37305 0.37765 0.42488 Eigenvalues --- 0.54265 0.63308 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.88488579D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85395 0.20440 -0.05936 -0.03371 0.03473 Iteration 1 RMS(Cart)= 0.00070849 RMS(Int)= 0.00000029 Iteration 2 RMS(Cart)= 0.00000039 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03155 0.00000 0.00000 0.00000 0.00000 2.03154 R2 2.02811 0.00000 0.00000 0.00000 0.00000 2.02810 R3 2.48750 -0.00001 0.00000 -0.00001 -0.00001 2.48749 R4 2.91600 0.00002 0.00001 0.00010 0.00011 2.91611 R5 2.04857 -0.00001 -0.00001 -0.00002 -0.00002 2.04854 R6 2.05554 0.00000 -0.00003 0.00003 0.00001 2.05554 R7 2.85715 0.00002 0.00008 -0.00006 0.00002 2.85717 R8 2.05514 -0.00001 -0.00003 0.00002 -0.00001 2.05513 R9 2.05605 0.00000 0.00000 -0.00003 -0.00002 2.05602 R10 2.85940 0.00000 -0.00001 0.00003 0.00002 2.85942 R11 2.48659 0.00000 0.00000 -0.00001 -0.00001 2.48657 R12 2.03554 0.00000 -0.00001 0.00001 0.00000 2.03554 R13 2.02344 0.00000 -0.00001 0.00001 0.00000 2.02343 R14 2.02891 0.00000 -0.00001 0.00001 0.00000 2.02891 R15 2.03489 0.00000 -0.00001 0.00001 0.00000 2.03490 A1 2.02969 0.00000 0.00005 -0.00004 0.00001 2.02971 A2 2.12770 0.00000 -0.00004 0.00001 -0.00003 2.12768 A3 2.12579 0.00000 -0.00001 0.00002 0.00001 2.12580 A4 1.92355 0.00000 -0.00005 0.00001 -0.00004 1.92351 A5 1.87403 0.00000 -0.00005 0.00006 0.00001 1.87404 A6 1.97806 -0.00001 0.00000 -0.00007 -0.00007 1.97799 A7 1.86950 0.00000 -0.00001 0.00006 0.00005 1.86955 A8 1.92692 0.00001 0.00004 -0.00004 0.00000 1.92692 A9 1.88747 0.00001 0.00006 0.00000 0.00006 1.88753 A10 1.89437 0.00001 -0.00004 0.00006 0.00002 1.89438 A11 1.90022 0.00000 0.00007 -0.00014 -0.00007 1.90015 A12 2.03056 -0.00001 -0.00003 0.00005 0.00002 2.03058 A13 1.85140 0.00000 0.00007 -0.00002 0.00005 1.85145 A14 1.88289 0.00000 -0.00015 0.00016 0.00001 1.88290 A15 1.89631 0.00000 0.00008 -0.00010 -0.00002 1.89629 A16 2.21913 -0.00002 -0.00004 0.00000 -0.00004 2.21909 A17 1.98935 0.00002 0.00001 0.00006 0.00007 1.98941 A18 2.07462 0.00000 0.00002 -0.00006 -0.00004 2.07458 A19 2.14076 0.00000 -0.00002 0.00003 0.00002 2.14078 A20 2.11239 0.00000 -0.00004 0.00004 0.00000 2.11239 A21 2.02988 0.00000 0.00005 -0.00006 -0.00001 2.02987 A22 2.18276 0.00002 -0.00007 0.00014 0.00007 2.18284 A23 2.08764 -0.00001 -0.00002 -0.00002 -0.00004 2.08760 A24 2.01233 0.00000 0.00009 -0.00012 -0.00002 2.01230 D1 0.03137 0.00001 0.00006 0.00016 0.00023 0.03160 D2 3.13899 0.00002 0.00034 0.00037 0.00071 3.13970 D3 -3.10895 -0.00002 -0.00030 -0.00028 -0.00058 -3.10953 D4 -0.00133 -0.00001 -0.00002 -0.00007 -0.00009 -0.00142 D5 1.18271 0.00000 -0.00022 0.00023 0.00001 1.18272 D6 -3.09254 0.00000 -0.00012 0.00016 0.00004 -3.09250 D7 -0.94367 0.00000 0.00003 -0.00006 -0.00003 -0.94370 D8 -0.84789 0.00000 -0.00015 0.00012 -0.00003 -0.84792 D9 1.16004 0.00000 -0.00005 0.00005 0.00000 1.16004 D10 -2.97426 0.00000 0.00009 -0.00017 -0.00007 -2.97434 D11 -2.93115 0.00000 -0.00020 0.00013 -0.00007 -2.93122 D12 -0.92322 0.00000 -0.00010 0.00006 -0.00004 -0.92326 D13 1.22566 0.00000 0.00005 -0.00016 -0.00011 1.22555 D14 -2.42772 0.00001 0.00059 0.00068 0.00127 -2.42645 D15 0.74654 0.00000 0.00033 0.00047 0.00081 0.74735 D16 -0.26023 0.00000 0.00056 0.00061 0.00117 -0.25905 D17 2.91403 -0.00001 0.00030 0.00041 0.00071 2.91474 D18 1.77992 0.00001 0.00061 0.00066 0.00127 1.78119 D19 -1.32901 0.00000 0.00035 0.00045 0.00080 -1.32821 D20 0.01821 0.00001 -0.00009 0.00052 0.00042 0.01864 D21 -3.13842 0.00000 -0.00013 -0.00013 -0.00026 -3.13868 D22 -2.11421 0.00000 0.00009 0.00029 0.00038 -2.11383 D23 1.01235 -0.00001 0.00005 -0.00036 -0.00030 1.01205 D24 2.16912 0.00000 0.00005 0.00028 0.00033 2.16945 D25 -0.98751 -0.00001 0.00001 -0.00036 -0.00036 -0.98786 D26 -0.03631 0.00001 0.00010 -0.00001 0.00010 -0.03621 D27 3.12460 0.00000 0.00015 -0.00051 -0.00037 3.12424 D28 3.12097 0.00002 0.00015 0.00066 0.00081 3.12178 D29 -0.00130 0.00001 0.00019 0.00016 0.00035 -0.00095 Item Value Threshold Converged? Maximum Force 0.000024 0.000450 YES RMS Force 0.000009 0.000300 YES Maximum Displacement 0.002978 0.001800 NO RMS Displacement 0.000709 0.001200 YES Predicted change in Energy=-5.567450D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.469559 0.526930 -0.545243 2 1 0 -4.028981 1.420104 -0.333080 3 1 0 -3.344632 -0.160541 0.269367 4 6 0 -3.061762 1.221120 -2.923777 5 6 0 -3.346788 0.491073 -4.253089 6 1 0 -3.812936 1.982223 -2.745985 7 1 0 -2.107611 1.732092 -3.031915 8 1 0 -3.189093 1.189328 -5.071802 9 1 0 -2.610972 -0.299408 -4.385233 10 6 0 -4.729308 -0.103713 -4.409475 11 6 0 -5.719901 -0.049781 -3.545040 12 1 0 -4.886023 -0.606274 -5.349233 13 1 0 -5.625612 0.418365 -2.586675 14 1 0 -6.671453 -0.495685 -3.765152 15 6 0 -2.964883 0.288814 -1.737431 16 1 0 -2.409000 -0.617412 -1.908579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075047 0.000000 3 H 1.073225 1.824750 0.000000 4 C 2.511100 2.772511 3.490726 0.000000 5 C 3.710051 4.085946 4.569159 1.543139 0.000000 6 H 2.660649 2.486919 3.728686 1.084043 2.170757 7 H 3.080724 3.327569 4.001343 1.087746 2.137043 8 H 4.583357 4.818107 5.511300 2.152030 1.087529 9 H 4.020638 4.624653 4.714111 2.156635 1.088001 10 C 4.113023 4.407887 4.879766 2.596765 1.513139 11 C 3.794129 3.916179 4.494872 3.011123 2.534862 12 H 5.135060 5.477455 5.843221 3.542617 2.185166 13 H 2.971160 2.937925 3.700673 2.707652 2.824050 14 H 4.654640 4.736245 5.239981 4.084752 3.502167 15 C 1.316324 2.093877 2.091260 1.511951 2.552507 16 H 2.071953 3.042697 2.414040 2.199301 2.757700 6 7 8 9 10 6 H 0.000000 7 H 1.747128 0.000000 8 H 2.535209 2.371778 0.000000 9 H 3.055764 2.492355 1.738372 0.000000 10 C 2.821004 3.484415 2.117284 2.127494 0.000000 11 C 2.898974 4.060420 3.204900 3.230121 1.315839 12 H 3.824753 4.307841 2.486107 2.489844 1.077160 13 H 2.399338 3.781593 3.564669 3.583024 2.097266 14 H 3.917888 5.131207 4.083312 4.112242 2.083440 15 C 2.145696 2.119824 3.461101 2.735346 3.226002 16 H 3.070894 2.621619 3.725430 2.505141 3.449956 11 12 13 14 15 11 C 0.000000 12 H 2.064013 0.000000 13 H 1.070754 3.037861 0.000000 14 H 1.073653 2.389415 1.821559 0.000000 15 C 3.312435 4.187730 2.795976 4.297180 0.000000 16 H 3.736613 4.239560 3.446627 4.650826 1.076821 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 2.286200 0.706124 0.021791 2 1 0 2.364024 1.018100 -1.004045 3 1 0 2.961259 1.173059 0.713224 4 6 0 0.455881 -0.930393 -0.504865 5 6 0 -0.957163 -1.093864 0.093353 6 1 0 0.399977 -0.435301 -1.467626 7 1 0 0.851688 -1.928231 -0.680496 8 1 0 -1.511149 -1.803251 -0.517048 9 1 0 -0.871807 -1.546622 1.078985 10 6 0 -1.786882 0.166128 0.209872 11 6 0 -1.442969 1.381025 -0.160506 12 1 0 -2.764307 0.009053 0.634419 13 1 0 -0.481349 1.608975 -0.572625 14 1 0 -2.119333 2.206920 -0.045797 15 6 0 1.412214 -0.198634 0.409439 16 1 0 1.367312 -0.485016 1.446509 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6997123 2.3984258 1.8685716 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 220.9205318315 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) = -231.689160193 A.U. after 8 cycles Convg = 0.3734D-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 -0.000011062 -0.000011273 -0.000005891 2 1 0.000007029 0.000004241 0.000004553 3 1 0.000006222 0.000003452 0.000001456 4 6 -0.000002365 0.000007799 0.000000135 5 6 0.000004200 -0.000006195 0.000003298 6 1 0.000003225 0.000002373 -0.000002499 7 1 -0.000001788 -0.000000883 -0.000002396 8 1 -0.000005016 -0.000007719 0.000007066 9 1 0.000006149 -0.000003168 -0.000002071 10 6 -0.000001114 0.000026352 -0.000016049 11 6 -0.000003861 0.000010154 -0.000001766 12 1 0.000002265 -0.000008317 0.000005092 13 1 -0.000000862 -0.000005889 0.000001685 14 1 0.000002543 -0.000007574 0.000004805 15 6 -0.000015215 -0.000003762 -0.000000031 16 1 0.000009649 0.000000409 0.000002613 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026352 RMS 0.000007104 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000012251 RMS 0.000004247 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 10 11 12 DE= -3.08D-08 DEPred=-5.57D-08 R= 5.53D-01 Trust test= 5.53D-01 RLast= 3.00D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 1 1 0 1 0 0 Eigenvalues --- 0.00176 0.00216 0.00614 0.01564 0.01786 Eigenvalues --- 0.02696 0.02786 0.03704 0.04107 0.04608 Eigenvalues --- 0.05017 0.05237 0.05457 0.09353 0.09977 Eigenvalues --- 0.12860 0.13813 0.15081 0.15864 0.15980 Eigenvalues --- 0.16022 0.16136 0.16312 0.21219 0.21337 Eigenvalues --- 0.22451 0.25631 0.28518 0.29533 0.35558 Eigenvalues --- 0.36312 0.37207 0.37221 0.37228 0.37232 Eigenvalues --- 0.37233 0.37284 0.37394 0.37737 0.41577 Eigenvalues --- 0.54251 0.63051 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 9 8 RFO step: Lambda=-4.38295670D-09. DidBck=T Rises=F RFO-DIIS coefs: 0.71860 0.28756 -0.00661 -0.00330 0.00375 Iteration 1 RMS(Cart)= 0.00008121 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03154 0.00000 0.00000 0.00000 0.00000 2.03155 R2 2.02810 0.00000 0.00000 0.00000 0.00000 2.02810 R3 2.48749 0.00000 0.00000 -0.00001 -0.00001 2.48749 R4 2.91611 0.00000 -0.00002 0.00003 0.00000 2.91611 R5 2.04854 0.00000 0.00001 -0.00001 0.00000 2.04854 R6 2.05554 0.00000 0.00000 0.00000 0.00000 2.05554 R7 2.85717 0.00001 -0.00001 0.00003 0.00002 2.85719 R8 2.05513 -0.00001 0.00000 -0.00003 -0.00002 2.05511 R9 2.05602 0.00001 0.00001 0.00001 0.00001 2.05604 R10 2.85942 0.00000 -0.00001 -0.00001 -0.00002 2.85940 R11 2.48657 0.00000 0.00000 0.00000 0.00000 2.48658 R12 2.03554 0.00000 0.00000 0.00000 0.00000 2.03554 R13 2.02343 0.00000 0.00000 0.00000 0.00000 2.02343 R14 2.02891 0.00000 0.00000 0.00000 0.00000 2.02891 R15 2.03490 0.00000 0.00000 0.00001 0.00001 2.03491 A1 2.02971 0.00000 -0.00001 0.00000 -0.00001 2.02970 A2 2.12768 0.00000 0.00001 0.00001 0.00002 2.12769 A3 2.12580 0.00000 0.00000 0.00000 0.00000 2.12580 A4 1.92351 0.00000 0.00001 0.00000 0.00001 1.92352 A5 1.87404 0.00000 0.00000 -0.00002 -0.00002 1.87402 A6 1.97799 -0.00001 0.00002 -0.00005 -0.00003 1.97796 A7 1.86955 0.00000 -0.00001 0.00000 -0.00001 1.86953 A8 1.92692 0.00000 0.00000 0.00005 0.00005 1.92697 A9 1.88753 0.00000 -0.00002 0.00002 0.00001 1.88753 A10 1.89438 0.00000 -0.00001 0.00001 0.00000 1.89438 A11 1.90015 0.00000 0.00002 0.00000 0.00001 1.90017 A12 2.03058 0.00000 0.00000 0.00000 0.00000 2.03058 A13 1.85145 0.00000 -0.00001 0.00000 -0.00001 1.85144 A14 1.88290 0.00000 -0.00001 -0.00002 -0.00003 1.88287 A15 1.89629 0.00000 0.00001 0.00001 0.00002 1.89631 A16 2.21909 0.00000 0.00002 -0.00001 0.00000 2.21909 A17 1.98941 0.00000 -0.00002 0.00003 0.00001 1.98942 A18 2.07458 0.00000 0.00001 -0.00001 -0.00001 2.07457 A19 2.14078 0.00000 0.00000 0.00002 0.00002 2.14080 A20 2.11239 0.00000 0.00000 0.00000 0.00000 2.11239 A21 2.02987 0.00000 0.00000 -0.00002 -0.00002 2.02985 A22 2.18284 0.00001 -0.00002 0.00006 0.00004 2.18288 A23 2.08760 -0.00001 0.00001 -0.00004 -0.00003 2.08757 A24 2.01230 0.00000 0.00000 -0.00003 -0.00002 2.01228 D1 0.03160 0.00000 -0.00007 0.00009 0.00001 0.03161 D2 3.13970 -0.00001 -0.00020 -0.00004 -0.00024 3.13946 D3 -3.10953 0.00001 0.00015 0.00009 0.00024 -3.10929 D4 -0.00142 0.00000 0.00003 -0.00004 -0.00002 -0.00144 D5 1.18272 0.00000 0.00000 -0.00002 -0.00002 1.18270 D6 -3.09250 0.00000 -0.00001 -0.00001 -0.00002 -3.09253 D7 -0.94370 0.00000 0.00001 0.00000 0.00002 -0.94368 D8 -0.84792 0.00000 0.00001 -0.00001 0.00000 -0.84792 D9 1.16004 0.00000 0.00000 0.00000 0.00000 1.16004 D10 -2.97434 0.00000 0.00003 0.00002 0.00004 -2.97430 D11 -2.93122 0.00000 0.00002 0.00001 0.00003 -2.93119 D12 -0.92326 0.00000 0.00001 0.00001 0.00002 -0.92323 D13 1.22555 0.00000 0.00004 0.00003 0.00007 1.22561 D14 -2.42645 0.00000 -0.00028 0.00026 -0.00002 -2.42647 D15 0.74735 0.00000 -0.00016 0.00039 0.00023 0.74757 D16 -0.25905 0.00000 -0.00026 0.00027 0.00001 -0.25904 D17 2.91474 0.00000 -0.00014 0.00039 0.00026 2.91500 D18 1.78119 0.00000 -0.00028 0.00030 0.00002 1.78121 D19 -1.32821 0.00000 -0.00016 0.00043 0.00027 -1.32794 D20 0.01864 0.00000 -0.00025 0.00007 -0.00018 0.01846 D21 -3.13868 0.00000 -0.00004 0.00020 0.00016 -3.13852 D22 -2.11383 0.00000 -0.00024 0.00008 -0.00016 -2.11398 D23 1.01205 0.00000 -0.00003 0.00021 0.00018 1.01223 D24 2.16945 0.00000 -0.00022 0.00008 -0.00015 2.16931 D25 -0.98786 0.00001 -0.00001 0.00021 0.00019 -0.98767 D26 -0.03621 0.00000 -0.00003 0.00017 0.00014 -0.03607 D27 3.12424 0.00001 0.00011 0.00028 0.00039 3.12463 D28 3.12178 -0.00001 -0.00025 0.00003 -0.00021 3.12157 D29 -0.00095 0.00000 -0.00011 0.00015 0.00004 -0.00091 Item Value Threshold Converged? Maximum Force 0.000012 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000254 0.001800 YES RMS Displacement 0.000081 0.001200 YES Predicted change in Energy=-1.041115D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.075 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0732 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.5431 -DE/DX = 0.0 ! ! R5 R(4,6) 1.084 -DE/DX = 0.0 ! ! R6 R(4,7) 1.0877 -DE/DX = 0.0 ! ! R7 R(4,15) 1.512 -DE/DX = 0.0 ! ! R8 R(5,8) 1.0875 -DE/DX = 0.0 ! ! R9 R(5,9) 1.088 -DE/DX = 0.0 ! ! R10 R(5,10) 1.5131 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3158 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0772 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0708 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0737 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2937 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.9069 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.7993 -DE/DX = 0.0 ! ! A4 A(5,4,6) 110.2093 -DE/DX = 0.0 ! ! A5 A(5,4,7) 107.3745 -DE/DX = 0.0 ! ! A6 A(5,4,15) 113.3305 -DE/DX = 0.0 ! ! A7 A(6,4,7) 107.1171 -DE/DX = 0.0 ! ! A8 A(6,4,15) 110.4043 -DE/DX = 0.0 ! ! A9 A(7,4,15) 108.1472 -DE/DX = 0.0 ! ! A10 A(4,5,8) 108.5401 -DE/DX = 0.0 ! ! A11 A(4,5,9) 108.8707 -DE/DX = 0.0 ! ! A12 A(4,5,10) 116.3437 -DE/DX = 0.0 ! ! A13 A(8,5,9) 106.0802 -DE/DX = 0.0 ! ! A14 A(8,5,10) 107.8822 -DE/DX = 0.0 ! ! A15 A(9,5,10) 108.6495 -DE/DX = 0.0 ! ! A16 A(5,10,11) 127.1447 -DE/DX = 0.0 ! ! A17 A(5,10,12) 113.9849 -DE/DX = 0.0 ! ! A18 A(11,10,12) 118.8646 -DE/DX = 0.0 ! ! A19 A(10,11,13) 122.6576 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.0312 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.303 -DE/DX = 0.0 ! ! A22 A(1,15,4) 125.0673 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.6108 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.2965 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 1.8104 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) 179.8916 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) -178.1629 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) -0.0816 -DE/DX = 0.0 ! ! D5 D(6,4,5,8) 67.7649 -DE/DX = 0.0 ! ! D6 D(6,4,5,9) -177.1875 -DE/DX = 0.0 ! ! D7 D(6,4,5,10) -54.0699 -DE/DX = 0.0 ! ! D8 D(7,4,5,8) -48.5822 -DE/DX = 0.0 ! ! D9 D(7,4,5,9) 66.4655 -DE/DX = 0.0 ! ! D10 D(7,4,5,10) -170.4169 -DE/DX = 0.0 ! ! D11 D(15,4,5,8) -167.9465 -DE/DX = 0.0 ! ! D12 D(15,4,5,9) -52.8989 -DE/DX = 0.0 ! ! D13 D(15,4,5,10) 70.2187 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -139.0252 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 42.8198 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) -14.8427 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) 167.0024 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) 102.0544 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) -76.1006 -DE/DX = 0.0 ! ! D20 D(4,5,10,11) 1.0678 -DE/DX = 0.0 ! ! D21 D(4,5,10,12) -179.833 -DE/DX = 0.0 ! ! D22 D(8,5,10,11) -121.1133 -DE/DX = 0.0 ! ! D23 D(8,5,10,12) 57.9859 -DE/DX = 0.0 ! ! D24 D(9,5,10,11) 124.3004 -DE/DX = 0.0 ! ! D25 D(9,5,10,12) -56.6004 -DE/DX = 0.0 ! ! D26 D(5,10,11,13) -2.0748 -DE/DX = 0.0 ! ! D27 D(5,10,11,14) 179.0056 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 178.865 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -0.0546 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.469559 0.526930 -0.545243 2 1 0 -4.028981 1.420104 -0.333080 3 1 0 -3.344632 -0.160541 0.269367 4 6 0 -3.061762 1.221120 -2.923777 5 6 0 -3.346788 0.491073 -4.253089 6 1 0 -3.812936 1.982223 -2.745985 7 1 0 -2.107611 1.732092 -3.031915 8 1 0 -3.189093 1.189328 -5.071802 9 1 0 -2.610972 -0.299408 -4.385233 10 6 0 -4.729308 -0.103713 -4.409475 11 6 0 -5.719901 -0.049781 -3.545040 12 1 0 -4.886023 -0.606274 -5.349233 13 1 0 -5.625612 0.418365 -2.586675 14 1 0 -6.671453 -0.495685 -3.765152 15 6 0 -2.964883 0.288814 -1.737431 16 1 0 -2.409000 -0.617412 -1.908579 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075047 0.000000 3 H 1.073225 1.824750 0.000000 4 C 2.511100 2.772511 3.490726 0.000000 5 C 3.710051 4.085946 4.569159 1.543139 0.000000 6 H 2.660649 2.486919 3.728686 1.084043 2.170757 7 H 3.080724 3.327569 4.001343 1.087746 2.137043 8 H 4.583357 4.818107 5.511300 2.152030 1.087529 9 H 4.020638 4.624653 4.714111 2.156635 1.088001 10 C 4.113023 4.407887 4.879766 2.596765 1.513139 11 C 3.794129 3.916179 4.494872 3.011123 2.534862 12 H 5.135060 5.477455 5.843221 3.542617 2.185166 13 H 2.971160 2.937925 3.700673 2.707652 2.824050 14 H 4.654640 4.736245 5.239981 4.084752 3.502167 15 C 1.316324 2.093877 2.091260 1.511951 2.552507 16 H 2.071953 3.042697 2.414040 2.199301 2.757700 6 7 8 9 10 6 H 0.000000 7 H 1.747128 0.000000 8 H 2.535209 2.371778 0.000000 9 H 3.055764 2.492355 1.738372 0.000000 10 C 2.821004 3.484415 2.117284 2.127494 0.000000 11 C 2.898974 4.060420 3.204900 3.230121 1.315839 12 H 3.824753 4.307841 2.486107 2.489844 1.077160 13 H 2.399338 3.781593 3.564669 3.583024 2.097266 14 H 3.917888 5.131207 4.083312 4.112242 2.083440 15 C 2.145696 2.119824 3.461101 2.735346 3.226002 16 H 3.070894 2.621619 3.725430 2.505141 3.449956 11 12 13 14 15 11 C 0.000000 12 H 2.064013 0.000000 13 H 1.070754 3.037861 0.000000 14 H 1.073653 2.389415 1.821559 0.000000 15 C 3.312435 4.187730 2.795976 4.297180 0.000000 16 H 3.736613 4.239560 3.446627 4.650826 1.076821 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 2.286200 0.706124 0.021791 2 1 0 2.364024 1.018100 -1.004045 3 1 0 2.961259 1.173059 0.713224 4 6 0 0.455881 -0.930393 -0.504865 5 6 0 -0.957163 -1.093864 0.093353 6 1 0 0.399977 -0.435301 -1.467626 7 1 0 0.851688 -1.928231 -0.680496 8 1 0 -1.511149 -1.803251 -0.517048 9 1 0 -0.871807 -1.546622 1.078985 10 6 0 -1.786882 0.166128 0.209872 11 6 0 -1.442969 1.381025 -0.160506 12 1 0 -2.764307 0.009053 0.634419 13 1 0 -0.481349 1.608975 -0.572625 14 1 0 -2.119333 2.206920 -0.045797 15 6 0 1.412214 -0.198634 0.409439 16 1 0 1.367312 -0.485016 1.446509 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6997123 2.3984258 1.8685716 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16953 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09934 -1.04625 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76396 -0.73576 -0.65623 -0.63295 -0.61760 Alpha occ. eigenvalues -- -0.57448 -0.55081 -0.54386 -0.48578 -0.47725 Alpha occ. eigenvalues -- -0.46970 -0.36523 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29063 0.30543 Alpha virt. eigenvalues -- 0.32661 0.34767 0.35552 0.36304 0.37387 Alpha virt. eigenvalues -- 0.39140 0.39763 0.42513 0.50951 0.52382 Alpha virt. eigenvalues -- 0.59567 0.61771 0.87420 0.88869 0.92699 Alpha virt. eigenvalues -- 0.96031 0.97487 1.02561 1.02892 1.05968 Alpha virt. eigenvalues -- 1.08892 1.09458 1.11624 1.12303 1.14122 Alpha virt. eigenvalues -- 1.20392 1.23740 1.29958 1.34394 1.34918 Alpha virt. eigenvalues -- 1.37244 1.37801 1.39578 1.41214 1.43921 Alpha virt. eigenvalues -- 1.45567 1.48265 1.57861 1.63415 1.67193 Alpha virt. eigenvalues -- 1.73033 1.77556 2.02163 2.05145 2.26906 Alpha virt. eigenvalues -- 2.57190 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.197732 0.400342 0.396761 -0.079106 0.001826 0.001948 2 H 0.400342 0.472052 -0.021718 -0.001588 0.000025 0.002022 3 H 0.396761 -0.021718 0.465348 0.002574 -0.000067 0.000043 4 C -0.079106 -0.001588 0.002574 5.445793 0.254148 0.390944 5 C 0.001826 0.000025 -0.000067 0.254148 5.439343 -0.039266 6 H 0.001948 0.002022 0.000043 0.390944 -0.039266 0.491486 7 H -0.000593 0.000127 -0.000070 0.388917 -0.046784 -0.023217 8 H -0.000045 0.000000 0.000000 -0.040384 0.388655 -0.001615 9 H 0.000102 0.000003 0.000000 -0.043157 0.382860 0.003138 10 C 0.000093 -0.000004 0.000000 -0.071124 0.263892 -0.001168 11 C -0.001602 -0.000025 0.000009 -0.002009 -0.069261 0.001617 12 H 0.000000 0.000000 0.000000 0.002197 -0.042549 0.000004 13 H 0.002509 0.000276 0.000011 -0.001657 -0.003630 0.000411 14 H 0.000015 0.000000 0.000000 -0.000003 0.002569 -0.000025 15 C 0.546558 -0.055826 -0.050904 0.264609 -0.084687 -0.049053 16 H -0.039810 0.002297 -0.002192 -0.040459 -0.000977 0.002113 7 8 9 10 11 12 1 C -0.000593 -0.000045 0.000102 0.000093 -0.001602 0.000000 2 H 0.000127 0.000000 0.000003 -0.000004 -0.000025 0.000000 3 H -0.000070 0.000000 0.000000 0.000000 0.000009 0.000000 4 C 0.388917 -0.040384 -0.043157 -0.071124 -0.002009 0.002197 5 C -0.046784 0.388655 0.382860 0.263892 -0.069261 -0.042549 6 H -0.023217 -0.001615 0.003138 -0.001168 0.001617 0.000004 7 H 0.501114 -0.002448 -0.000899 0.003429 -0.000061 -0.000030 8 H -0.002448 0.507670 -0.029125 -0.050223 0.000784 -0.000553 9 H -0.000899 -0.029125 0.519213 -0.049254 0.001097 -0.000601 10 C 0.003429 -0.050223 -0.049254 5.253994 0.547556 0.404301 11 C -0.000061 0.000784 0.001097 0.547556 5.207962 -0.045006 12 H -0.000030 -0.000553 -0.000601 0.404301 -0.045006 0.466376 13 H 0.000124 0.000054 0.000062 -0.048627 0.394869 0.002184 14 H 0.000000 -0.000055 -0.000053 -0.052784 0.396976 -0.002799 15 C -0.050415 0.003670 -0.002434 0.004362 -0.003297 -0.000058 16 H 0.000518 -0.000016 0.002456 0.000289 -0.000007 -0.000009 13 14 15 16 1 C 0.002509 0.000015 0.546558 -0.039810 2 H 0.000276 0.000000 -0.055826 0.002297 3 H 0.000011 0.000000 -0.050904 -0.002192 4 C -0.001657 -0.000003 0.264609 -0.040459 5 C -0.003630 0.002569 -0.084687 -0.000977 6 H 0.000411 -0.000025 -0.049053 0.002113 7 H 0.000124 0.000000 -0.050415 0.000518 8 H 0.000054 -0.000055 0.003670 -0.000016 9 H 0.000062 -0.000053 -0.002434 0.002456 10 C -0.048627 -0.052784 0.004362 0.000289 11 C 0.394869 0.396976 -0.003297 -0.000007 12 H 0.002184 -0.002799 -0.000058 -0.000009 13 H 0.450780 -0.021074 0.001550 0.000087 14 H -0.021074 0.469744 0.000031 0.000000 15 C 0.001550 0.000031 5.271408 0.398271 16 H 0.000087 0.000000 0.398271 0.456227 Mulliken atomic charges: 1 1 C -0.426729 2 H 0.202017 3 H 0.210203 4 C -0.469695 5 C -0.446097 6 H 0.220619 7 H 0.230288 8 H 0.223630 9 H 0.216592 10 C -0.204732 11 C -0.429602 12 H 0.216544 13 H 0.222071 14 H 0.207460 15 C -0.193782 16 H 0.221213 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.014509 4 C -0.018788 5 C -0.005875 10 C 0.011812 11 C -0.000071 15 C 0.027431 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 702.2743 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1284 Y= -0.5196 Z= 0.0288 Tot= 0.5360 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0989 YY= -37.8971 ZZ= -38.9861 XY= 1.4902 XZ= -0.7021 YZ= -0.9620 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4382 YY= 0.7636 ZZ= -0.3254 XY= 1.4902 XZ= -0.7021 YZ= -0.9620 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.3013 YYY= 0.1515 ZZZ= 0.6328 XYY= -1.6965 XXY= 5.1665 XXZ= 4.5744 XZZ= 4.3003 YZZ= -1.6711 YYZ= -1.5579 XYZ= -0.5744 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4513 YYYY= -260.9238 ZZZZ= -88.6435 XXXY= 16.2458 XXXZ= -5.1083 YYYX= -5.9748 YYYZ= -0.4085 ZZZX= -0.1237 ZZZY= -3.3082 XXYY= -137.9744 XXZZ= -116.5505 YYZZ= -60.3675 XXYZ= 2.5637 YYXZ= 0.1704 ZZXY= 5.1100 N-N= 2.209205318315D+02 E-N=-9.800701400558D+02 KE= 2.312718763165D+02 1|1|UNPC-CHWS-265|FOpt|RHF|3-21G|C6H10|JL5810|11-Mar-2013|0||# opt hf/ 3-21g||1-5 hexadiene HF gauche 6 3-21G optimisation||0,1|C,-3.46955922 78,0.5269299469,-0.5452433069|H,-4.0289812969,1.4201038311,-0.33308030 68|H,-3.3446319866,-0.1605408505,0.2693669188|C,-3.0617624968,1.221120 3925,-2.9237769681|C,-3.3467876586,0.4910726199,-4.2530888552|H,-3.812 9362136,1.9822233666,-2.7459851741|H,-2.107610715,1.7320919877,-3.0319 154214|H,-3.1890928814,1.1893280014,-5.0718018601|H,-2.6109718257,-0.2 994082754,-4.3852332233|C,-4.7293078112,-0.1037127634,-4.4094748328|C, -5.7199014188,-0.0497810948,-3.5450404471|H,-4.886023374,-0.6062744791 ,-5.3492329746|H,-5.6256118761,0.4183651341,-2.5866754349|H,-6.6714531 808,-0.495685134,-3.7651516503|C,-2.9648826181,0.2888144986,-1.7374310 682|H,-2.4089999587,-0.6174117915,-1.9085792451||Version=EM64W-G09RevC .01|State=1-A|HF=-231.6891602|RMSD=3.734e-009|RMSF=7.104e-006|Dipole=0 .1534087,0.0402668,-0.1389526|Quadrupole=-0.255999,-0.5123597,0.768358 7,-0.4002203,-1.2055784,0.4268919|PG=C01 [X(C6H10)]||@ Money is a good servant but a bad master. -- French Proverb Job cpu time: 0 days 0 hours 0 minutes 23.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 11 16:26:47 2013.