Entering Link 1 = C:\G09W\l1.exe PID= 2168. 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 23-Oct-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\rr1210\Thirdyearlabs\ComputationalPhysical\Cope\rr1210low. chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------- Gauche 3, low energy -------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C 0.87475 0.35829 2.26629 H 1.81889 0.13119 2.71566 H 0.39127 1.28894 2.47852 C 0.2913 -0.53279 1.42836 H 0.77478 -1.46344 1.21613 C -1.06756 -0.20594 0.78161 H -1.63029 0.42767 1.43488 H -1.60878 -1.11307 0.61104 C -0.83754 0.51457 -0.55987 H -0.29631 1.4217 -0.38929 C -0.02762 -0.39736 -1.50009 H -0.11803 -1.46073 -1.42289 C 0.79962 0.14696 -2.42527 H 1.36236 -0.48665 -3.07855 H 0.89004 1.21033 -2.50248 H -1.78168 0.74167 -1.00923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.54 estimate D2E/DX2 ! ! R11 R(9,16) 1.07 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.3552 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,15) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,16) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,16) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,16) 109.4712 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(11,13,14) 120.0 estimate D2E/DX2 ! ! A23 A(11,13,15) 120.0 estimate D2E/DX2 ! ! A24 A(14,13,15) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 0.0001 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -179.9999 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 0.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) 60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,16) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,16) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,16) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,11,12) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,11,13) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,11,12) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,11,13) -30.0 estimate D2E/DX2 ! ! D24 D(16,9,11,12) -90.0 estimate D2E/DX2 ! ! D25 D(16,9,11,13) 90.0 estimate D2E/DX2 ! ! D26 D(9,11,13,14) 180.0 estimate D2E/DX2 ! ! D27 D(9,11,13,15) 0.0 estimate D2E/DX2 ! ! D28 D(12,11,13,14) 0.0 estimate D2E/DX2 ! ! D29 D(12,11,13,15) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.874746 0.358288 2.266294 2 1 0 1.818886 0.131192 2.715657 3 1 0 0.391268 1.288937 2.478524 4 6 0 0.291300 -0.532790 1.428358 5 1 0 0.774778 -1.463439 1.216129 6 6 0 -1.067555 -0.205940 0.781610 7 1 0 -1.630290 0.427670 1.434884 8 1 0 -1.608778 -1.113069 0.611036 9 6 0 -0.837536 0.514571 -0.559865 10 1 0 -0.296314 1.421699 -0.389291 11 6 0 -0.027619 -0.397355 -1.500091 12 1 0 -0.118034 -1.460729 -1.422887 13 6 0 0.799624 0.146958 -2.425272 14 1 0 1.362359 -0.486652 -3.078546 15 1 0 0.890040 1.210332 -2.502476 16 1 0 -1.781675 0.741668 -1.009229 --------------------------------------------------------------------- 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 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 2.425200 3.052261 1.070000 0.000000 6 C 2.509019 3.490808 2.691159 1.540000 2.272510 7 H 2.640315 3.691219 2.432624 2.148263 3.067328 8 H 3.327561 4.210284 3.641061 2.148263 2.483995 9 C 3.308098 4.234691 3.367701 2.514809 3.109057 10 H 3.091012 3.972428 2.952076 2.732978 3.471114 11 C 3.946000 4.632653 4.341477 2.948875 3.026256 12 H 4.231371 4.838742 4.800110 3.026256 2.785952 13 C 4.696924 5.241021 5.051543 3.946000 3.981683 14 H 5.433139 5.844907 5.914115 4.632654 4.443376 15 H 4.844314 5.408901 5.006526 4.341477 4.581524 16 H 4.234691 5.216465 4.145553 3.444314 4.043534 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 C 2.514809 3.444314 2.732978 1.540000 2.148263 12 H 2.708485 3.744306 2.545589 2.272510 3.067328 13 C 3.727598 4.569911 4.075197 2.509019 2.640315 14 H 4.569911 5.492083 4.778395 3.490808 3.691218 15 H 4.077159 4.739981 4.619116 2.691159 2.432624 16 H 2.148263 2.468846 2.468846 1.070000 1.747303 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 C 1.355200 2.105120 0.000000 14 H 2.105120 2.425200 1.070000 0.000000 15 H 2.105120 3.052261 1.070000 1.853294 0.000000 16 H 2.148263 2.790944 3.003658 3.959267 3.096368 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 2.266294 -0.874746 -0.358288 2 1 0 2.715657 -1.818886 -0.131192 3 1 0 2.478524 -0.391268 -1.288937 4 6 0 1.428358 -0.291300 0.532790 5 1 0 1.216129 -0.774778 1.463439 6 6 0 0.781610 1.067555 0.205940 7 1 0 1.434884 1.630290 -0.427670 8 1 0 0.611036 1.608778 1.113069 9 6 0 -0.559865 0.837536 -0.514571 10 1 0 -0.389291 0.296314 -1.421699 11 6 0 -1.500091 0.027619 0.397355 12 1 0 -1.422887 0.118034 1.460729 13 6 0 -2.425272 -0.799624 -0.146958 14 1 0 -3.078546 -1.362359 0.486652 15 1 0 -2.502476 -0.890040 -1.210332 16 1 0 -1.009229 1.781675 -0.741668 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4925336 1.9899855 1.7622531 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7281804423 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) = -231.680858639 A.U. after 12 cycles Convg = 0.2939D-08 -V/T = 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17639 -11.17595 -11.16550 -11.16487 -11.15831 Alpha occ. eigenvalues -- -11.15830 -1.09513 -1.03634 -0.96960 -0.85892 Alpha occ. eigenvalues -- -0.77314 -0.74476 -0.65571 -0.62560 -0.60506 Alpha occ. eigenvalues -- -0.58588 -0.55843 -0.52552 -0.49781 -0.48066 Alpha occ. eigenvalues -- -0.46472 -0.35183 -0.34956 Alpha virt. eigenvalues -- 0.16555 0.19873 0.28005 0.28971 0.30740 Alpha virt. eigenvalues -- 0.32493 0.33254 0.35845 0.36481 0.37493 Alpha virt. eigenvalues -- 0.38956 0.39705 0.45126 0.48683 0.50852 Alpha virt. eigenvalues -- 0.56480 0.57875 0.85140 0.93432 0.94168 Alpha virt. eigenvalues -- 0.95535 0.96291 1.01740 1.02313 1.02921 Alpha virt. eigenvalues -- 1.07358 1.08227 1.10031 1.10210 1.17000 Alpha virt. eigenvalues -- 1.19156 1.19565 1.29178 1.32140 1.34992 Alpha virt. eigenvalues -- 1.36423 1.38454 1.39944 1.40539 1.44120 Alpha virt. eigenvalues -- 1.45864 1.47551 1.57993 1.63222 1.67571 Alpha virt. eigenvalues -- 1.74752 1.77434 1.97675 2.12990 2.27685 Alpha virt. eigenvalues -- 2.54515 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218585 0.394571 0.400320 0.529086 -0.038836 -0.089307 2 H 0.394571 0.462510 -0.019009 -0.050157 -0.001316 0.002493 3 H 0.400320 -0.019009 0.466536 -0.054660 0.001969 -0.001960 4 C 0.529086 -0.050157 -0.054660 5.302711 0.399599 0.276474 5 H -0.038836 -0.001316 0.001969 0.399599 0.441858 -0.031129 6 C -0.089307 0.002493 -0.001960 0.276474 -0.031129 5.453878 7 H -0.000678 0.000045 0.001603 -0.043257 0.001592 0.395626 8 H 0.002746 -0.000054 0.000057 -0.044382 -0.001199 0.386913 9 C 0.000466 -0.000051 0.000183 -0.101653 0.000625 0.246636 10 H 0.002927 -0.000019 0.000366 -0.001137 0.000069 -0.041643 11 C 0.000089 -0.000004 -0.000002 -0.001981 0.001023 -0.088133 12 H 0.000026 0.000000 0.000001 0.000417 0.000346 -0.002308 13 C -0.000076 -0.000001 -0.000001 -0.000053 0.000033 0.002681 14 H 0.000001 0.000000 0.000000 0.000001 0.000000 -0.000077 15 H -0.000001 0.000000 0.000000 -0.000001 0.000000 0.000015 16 H -0.000043 0.000001 -0.000005 0.004618 -0.000024 -0.043853 7 8 9 10 11 12 1 C -0.000678 0.002746 0.000466 0.002927 0.000089 0.000026 2 H 0.000045 -0.000054 -0.000051 -0.000019 -0.000004 0.000000 3 H 0.001603 0.000057 0.000183 0.000366 -0.000002 0.000001 4 C -0.043257 -0.044382 -0.101653 -0.001137 -0.001981 0.000417 5 H 0.001592 -0.001199 0.000625 0.000069 0.001023 0.000346 6 C 0.395626 0.386913 0.246636 -0.041643 -0.088133 -0.002308 7 H 0.480614 -0.021685 -0.041660 -0.001245 0.003856 0.000028 8 H -0.021685 0.504329 -0.046167 0.003217 -0.001832 0.001889 9 C -0.041660 -0.046167 5.451472 0.388697 0.271200 -0.033591 10 H -0.001245 0.003217 0.388697 0.481654 -0.045334 0.001740 11 C 0.003856 -0.001832 0.271200 -0.045334 5.291704 0.398443 12 H 0.000028 0.001889 -0.033591 0.001740 0.398443 0.450359 13 C -0.000061 0.000018 -0.083174 -0.000341 0.541767 -0.038779 14 H 0.000000 0.000001 0.002625 0.000062 -0.051238 -0.001309 15 H 0.000000 0.000002 -0.001467 0.001593 -0.053872 0.001994 16 H -0.001274 -0.001253 0.381532 -0.021448 -0.046468 0.001063 13 14 15 16 1 C -0.000076 0.000001 -0.000001 -0.000043 2 H -0.000001 0.000000 0.000000 0.000001 3 H -0.000001 0.000000 0.000000 -0.000005 4 C -0.000053 0.000001 -0.000001 0.004618 5 H 0.000033 0.000000 0.000000 -0.000024 6 C 0.002681 -0.000077 0.000015 -0.043853 7 H -0.000061 0.000000 0.000000 -0.001274 8 H 0.000018 0.000001 0.000002 -0.001253 9 C -0.083174 0.002625 -0.001467 0.381532 10 H -0.000341 0.000062 0.001593 -0.021448 11 C 0.541767 -0.051238 -0.053872 -0.046468 12 H -0.038779 -0.001309 0.001994 0.001063 13 C 5.207441 0.393966 0.400138 -0.001209 14 H 0.393966 0.466312 -0.018978 -0.000059 15 H 0.400138 -0.018978 0.462335 0.000259 16 H -0.001209 -0.000059 0.000259 0.501201 Mulliken atomic charges: 1 1 C -0.419877 2 H 0.210991 3 H 0.204602 4 C -0.215624 5 H 0.225390 6 C -0.466303 7 H 0.226494 8 H 0.217401 9 C -0.435673 10 H 0.230842 11 C -0.219218 12 H 0.219682 13 C -0.422351 14 H 0.208694 15 H 0.207985 16 H 0.226963 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004284 4 C 0.009767 6 C -0.022408 9 C 0.022132 11 C 0.000464 13 C -0.005671 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 751.1823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0163 Y= 0.3213 Z= 0.0526 Tot= 0.3260 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.3875 YY= -39.0272 ZZ= -36.4434 XY= 0.3824 XZ= -1.0654 YZ= -0.6964 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.4348 YY= -0.0745 ZZ= 2.5093 XY= 0.3824 XZ= -1.0654 YZ= -0.6964 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -2.6451 YYY= 1.7543 ZZZ= 0.7968 XYY= 2.1071 XXY= -8.3022 XXZ= -4.0015 XZZ= -1.2956 YZZ= -0.5211 YYZ= 0.6926 XYZ= -0.9056 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -754.3405 YYYY= -209.0589 ZZZZ= -107.4142 XXXY= 10.6490 XXXZ= -13.9770 YYYX= -6.2635 YYYZ= -3.5806 ZZZX= -1.7808 ZZZY= -0.0343 XXYY= -142.6910 XXZZ= -131.8119 YYZZ= -53.4328 XXYZ= -3.5053 YYXZ= 0.3587 ZZXY= 2.3202 N-N= 2.177281804423D+02 E-N=-9.735845072535D+02 KE= 2.311223926878D+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 -0.018100265 -0.040534882 -0.032569794 2 1 0.002190954 0.004793299 0.002441293 3 1 0.001988487 0.002887517 0.004150856 4 6 0.003122483 0.043350114 0.033111662 5 1 -0.000836088 -0.002087879 -0.002989906 6 6 0.025422550 -0.001687979 0.000592430 7 1 -0.005705382 0.003286368 0.007246735 8 1 -0.007928240 -0.007522893 -0.000980030 9 6 0.007486303 -0.030336079 -0.003549609 10 1 0.003638446 0.007369412 0.000235138 11 6 0.026795674 0.044358645 -0.032058132 12 1 -0.003782737 -0.002345172 0.002175441 13 6 -0.030835189 -0.029452108 0.034505236 14 1 0.002890446 0.003077121 -0.004004785 15 1 0.003886944 0.001467211 -0.003104067 16 1 -0.010234385 0.003377305 -0.005202467 ------------------------------------------------------------------- Cartesian Forces: Max 0.044358645 RMS 0.017658330 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043657912 RMS 0.009066183 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=-1.48009858D-02 EMin= 2.36824099D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.06148427 RMS(Int)= 0.00140725 Iteration 2 RMS(Cart)= 0.00224665 RMS(Int)= 0.00013505 Iteration 3 RMS(Cart)= 0.00000227 RMS(Int)= 0.00013504 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013504 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00194 0.00000 0.00501 0.00501 2.02702 R2 2.02201 0.00244 0.00000 0.00629 0.00629 2.02830 R3 2.56096 -0.04366 0.00000 -0.07879 -0.07879 2.48217 R4 2.02201 0.00203 0.00000 0.00525 0.00525 2.02725 R5 2.91018 -0.01031 0.00000 -0.03437 -0.03437 2.87581 R6 2.02201 0.00937 0.00000 0.02421 0.02421 2.04622 R7 2.02201 0.01054 0.00000 0.02724 0.02724 2.04925 R8 2.91018 0.00840 0.00000 0.02800 0.02800 2.93818 R9 2.02201 0.00813 0.00000 0.02099 0.02099 2.04300 R10 2.91018 -0.00916 0.00000 -0.03054 -0.03054 2.87964 R11 2.02201 0.01193 0.00000 0.03082 0.03082 2.05283 R12 2.02201 0.00281 0.00000 0.00725 0.00725 2.02926 R13 2.56096 -0.04339 0.00000 -0.07831 -0.07831 2.48264 R14 2.02201 0.00214 0.00000 0.00554 0.00554 2.02754 R15 2.02201 0.00201 0.00000 0.00519 0.00519 2.02720 A1 2.09440 -0.00680 0.00000 -0.03890 -0.03890 2.05549 A2 2.09440 0.00402 0.00000 0.02299 0.02299 2.11739 A3 2.09440 0.00278 0.00000 0.01591 0.01590 2.11030 A4 2.09440 -0.00312 0.00000 -0.00890 -0.00899 2.08540 A5 2.09440 0.01223 0.00000 0.05208 0.05199 2.14639 A6 2.09440 -0.00911 0.00000 -0.04318 -0.04326 2.05114 A7 1.91063 -0.00391 0.00000 -0.02085 -0.02116 1.88947 A8 1.91063 -0.00001 0.00000 0.01046 0.01038 1.92102 A9 1.91063 0.00690 0.00000 0.03595 0.03574 1.94638 A10 1.91063 -0.00064 0.00000 -0.02433 -0.02435 1.88629 A11 1.91063 0.00076 0.00000 0.01193 0.01201 1.92264 A12 1.91063 -0.00310 0.00000 -0.01316 -0.01344 1.89719 A13 1.91063 -0.00331 0.00000 -0.01174 -0.01180 1.89883 A14 1.91063 0.01213 0.00000 0.05744 0.05729 1.96792 A15 1.91063 -0.00222 0.00000 -0.00283 -0.00292 1.90772 A16 1.91063 -0.00344 0.00000 -0.01211 -0.01228 1.89836 A17 1.91063 0.00098 0.00000 -0.01483 -0.01512 1.89551 A18 1.91063 -0.00414 0.00000 -0.01593 -0.01634 1.89429 A19 2.09440 -0.01170 0.00000 -0.05550 -0.05554 2.03886 A20 2.09440 0.01561 0.00000 0.06649 0.06645 2.16084 A21 2.09440 -0.00392 0.00000 -0.01099 -0.01103 2.08337 A22 2.09440 0.00409 0.00000 0.02337 0.02337 2.11776 A23 2.09440 0.00272 0.00000 0.01553 0.01553 2.10992 A24 2.09440 -0.00680 0.00000 -0.03891 -0.03891 2.05548 D1 0.00000 0.00068 0.00000 0.01201 0.01188 0.01188 D2 -3.14159 0.00134 0.00000 0.03665 0.03679 -3.10481 D3 -3.14159 0.00060 0.00000 0.01014 0.01000 -3.13159 D4 0.00000 0.00127 0.00000 0.03477 0.03491 0.03491 D5 -0.52360 -0.00161 0.00000 0.00881 0.00904 -0.51456 D6 -2.61799 0.00157 0.00000 0.04497 0.04520 -2.57280 D7 1.57080 0.00116 0.00000 0.03267 0.03250 1.60329 D8 2.61799 -0.00094 0.00000 0.03344 0.03348 2.65148 D9 0.52360 0.00224 0.00000 0.06961 0.06964 0.59324 D10 -1.57080 0.00182 0.00000 0.05730 0.05694 -1.51385 D11 -1.04720 0.00007 0.00000 0.01720 0.01704 -1.03015 D12 1.04720 0.00126 0.00000 0.03035 0.03011 1.07731 D13 3.14159 0.00226 0.00000 0.04428 0.04420 -3.09739 D14 1.04720 -0.00003 0.00000 0.02098 0.02111 1.06831 D15 3.14159 0.00117 0.00000 0.03414 0.03418 -3.10741 D16 -1.04720 0.00216 0.00000 0.04806 0.04827 -0.99893 D17 3.14159 -0.00224 0.00000 -0.00957 -0.00954 3.13205 D18 -1.04720 -0.00105 0.00000 0.00359 0.00353 -1.04367 D19 1.04720 -0.00005 0.00000 0.01751 0.01762 1.06482 D20 0.52360 0.00134 0.00000 0.05876 0.05862 0.58222 D21 -2.61799 0.00088 0.00000 0.04188 0.04191 -2.57609 D22 2.61799 0.00262 0.00000 0.07214 0.07196 2.68996 D23 -0.52360 0.00216 0.00000 0.05527 0.05525 -0.46835 D24 -1.57080 -0.00083 0.00000 0.03681 0.03688 -1.53391 D25 1.57080 -0.00128 0.00000 0.01993 0.02017 1.59097 D26 3.14159 0.00069 0.00000 0.01957 0.01969 -3.12190 D27 0.00000 0.00096 0.00000 0.02610 0.02621 0.02621 D28 0.00000 0.00024 0.00000 0.00269 0.00257 0.00257 D29 -3.14159 0.00051 0.00000 0.00922 0.00910 -3.13249 Item Value Threshold Converged? Maximum Force 0.043658 0.000450 NO RMS Force 0.009066 0.000300 NO Maximum Displacement 0.221098 0.001800 NO RMS Displacement 0.061202 0.001200 NO Predicted change in Energy=-7.999626D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.853073 0.345919 2.330013 2 1 0 1.804921 0.134101 2.776898 3 1 0 0.369754 1.266758 2.595524 4 6 0 0.294883 -0.489659 1.484123 5 1 0 0.793895 -1.407926 1.242003 6 6 0 -1.030868 -0.206288 0.792747 7 1 0 -1.625657 0.421866 1.443997 8 1 0 -1.572064 -1.132161 0.632062 9 6 0 -0.820237 0.492723 -0.580015 10 1 0 -0.289216 1.420815 -0.420465 11 6 0 -0.028477 -0.362649 -1.561618 12 1 0 -0.168612 -1.425550 -1.500525 13 6 0 0.783928 0.128979 -2.469507 14 1 0 1.308878 -0.509889 -3.153213 15 1 0 0.948370 1.186227 -2.546791 16 1 0 -1.787372 0.718074 -1.020399 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072654 0.000000 3 H 1.073330 1.837257 0.000000 4 C 1.313506 2.083400 2.079860 0.000000 5 H 2.064762 2.399151 3.027516 1.072777 0.000000 6 C 2.493462 3.477702 2.716912 1.521813 2.230588 7 H 2.633420 3.691653 2.453879 2.126256 3.040259 8 H 3.308935 4.196160 3.657957 2.150420 2.458828 9 C 3.360027 4.276555 3.478398 2.543468 3.088306 10 H 3.166284 4.032885 3.090980 2.760169 3.455243 11 C 4.052653 4.736119 4.482787 3.065490 3.103093 12 H 4.342231 4.962226 4.931123 3.162095 2.906577 13 C 4.804918 5.344830 5.207746 4.031509 4.017148 14 H 5.568297 5.985565 6.089861 4.746944 4.515484 15 H 4.949588 5.493843 5.175392 4.414058 4.594394 16 H 4.282022 5.259758 4.246074 3.473764 4.037484 6 7 8 9 10 6 C 0.000000 7 H 1.082810 0.000000 8 H 1.084414 1.754169 0.000000 9 C 1.554817 2.179529 2.162087 0.000000 10 H 2.160878 2.502037 3.044864 1.081108 0.000000 11 C 2.563644 3.492874 2.790527 1.523840 2.133298 12 H 2.736637 3.769103 2.569763 2.225247 3.046780 13 C 3.748091 4.605149 4.094008 2.505162 2.649350 14 H 4.597519 5.532992 4.797432 3.487077 3.708023 15 H 4.124196 4.810016 4.672539 2.734434 2.471420 16 H 2.171230 2.487395 2.490051 1.086312 1.760181 11 12 13 14 15 11 C 0.000000 12 H 1.073838 0.000000 13 C 1.313759 2.064659 0.000000 14 H 2.084076 2.398497 1.072930 0.000000 15 H 2.079379 3.027161 1.072748 1.836988 0.000000 16 H 2.134150 2.728741 3.009740 3.955194 3.167543 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 2.334145 -0.843734 -0.329199 2 1 0 2.784029 -1.792443 -0.109787 3 1 0 2.601166 -0.365094 -1.252043 4 6 0 1.482916 -0.283753 0.499732 5 1 0 1.239357 -0.778007 1.420190 6 6 0 0.787320 1.037423 0.205529 7 1 0 1.438535 1.630900 -0.423900 8 1 0 0.621016 1.583722 1.127404 9 6 0 -0.581967 0.816937 -0.497248 10 1 0 -0.416830 0.280794 -1.421410 11 6 0 -1.563595 0.026583 0.359396 12 1 0 -1.507037 0.173576 1.421621 13 6 0 -2.466390 -0.792503 -0.130522 14 1 0 -3.150380 -1.316206 0.509064 15 1 0 -2.539064 -0.963832 -1.187004 16 1 0 -1.025361 1.780876 -0.730263 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8251562 1.9057955 1.6990604 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4436451989 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) = -231.688748017 A.U. after 12 cycles Convg = 0.2268D-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 0.000737563 -0.001071071 0.000727275 2 1 0.000007306 0.001954214 0.001590595 3 1 0.001709822 0.001705966 0.002095599 4 6 -0.005056552 0.000936700 -0.003705650 5 1 0.000137135 -0.001223778 -0.002610118 6 6 0.006696547 -0.002176414 -0.000739223 7 1 -0.002324742 0.001390571 -0.002392160 8 1 -0.000918065 -0.000323530 0.000949840 9 6 0.002939772 -0.006454806 -0.000373166 10 1 -0.001193834 0.002402726 0.000000373 11 6 -0.002989657 0.002953563 0.004788987 12 1 -0.002486081 -0.001830283 0.000603696 13 6 0.000738589 -0.001189067 0.000960742 14 1 0.000719204 0.001760633 -0.001204696 15 1 0.002242442 0.000843263 -0.002249466 16 1 -0.000959446 0.000321313 0.001557374 ------------------------------------------------------------------- Cartesian Forces: Max 0.006696547 RMS 0.002339310 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005532444 RMS 0.001864781 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.89D-03 DEPred=-8.00D-03 R= 9.86D-01 SS= 1.41D+00 RLast= 2.84D-01 DXNew= 5.0454D-01 8.5346D-01 Trust test= 9.86D-01 RLast= 2.84D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00238 0.01240 0.01245 Eigenvalues --- 0.02679 0.02681 0.02681 0.02699 0.03988 Eigenvalues --- 0.04088 0.05290 0.05323 0.09058 0.09241 Eigenvalues --- 0.12735 0.12790 0.14617 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16024 0.20904 0.21980 Eigenvalues --- 0.22001 0.22830 0.27833 0.28519 0.29052 Eigenvalues --- 0.36705 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37471 Eigenvalues --- 0.53920 0.61966 RFO step: Lambda=-2.67484743D-03 EMin= 2.33872381D-03 Quartic linear search produced a step of 0.04720. Iteration 1 RMS(Cart)= 0.11541348 RMS(Int)= 0.00663246 Iteration 2 RMS(Cart)= 0.00899236 RMS(Int)= 0.00004136 Iteration 3 RMS(Cart)= 0.00003872 RMS(Int)= 0.00003287 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003287 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02702 0.00028 0.00024 0.00098 0.00122 2.02824 R2 2.02830 0.00121 0.00030 0.00358 0.00388 2.03218 R3 2.48217 0.00553 -0.00372 0.00722 0.00350 2.48567 R4 2.02725 0.00170 0.00025 0.00488 0.00513 2.03238 R5 2.87581 -0.00344 -0.00162 -0.01366 -0.01529 2.86053 R6 2.04622 0.00064 0.00114 0.00276 0.00390 2.05011 R7 2.04925 0.00059 0.00129 0.00274 0.00402 2.05327 R8 2.93818 -0.00428 0.00132 -0.01416 -0.01284 2.92534 R9 2.04300 0.00148 0.00099 0.00491 0.00590 2.04889 R10 2.87964 -0.00421 -0.00144 -0.01628 -0.01772 2.86192 R11 2.05283 0.00029 0.00145 0.00205 0.00351 2.05634 R12 2.02926 0.00217 0.00034 0.00625 0.00659 2.03585 R13 2.48264 0.00454 -0.00370 0.00536 0.00166 2.48431 R14 2.02754 0.00007 0.00026 0.00042 0.00068 2.02823 R15 2.02720 0.00134 0.00025 0.00388 0.00412 2.03132 A1 2.05549 -0.00368 -0.00184 -0.02471 -0.02656 2.02894 A2 2.11739 0.00136 0.00109 0.00945 0.01052 2.12791 A3 2.11030 0.00232 0.00075 0.01528 0.01601 2.12631 A4 2.08540 0.00027 -0.00042 0.00402 0.00359 2.08900 A5 2.14639 0.00317 0.00245 0.01667 0.01912 2.16550 A6 2.05114 -0.00344 -0.00204 -0.02068 -0.02273 2.02841 A7 1.88947 0.00272 -0.00100 0.02515 0.02416 1.91363 A8 1.92102 0.00004 0.00049 0.00155 0.00203 1.92304 A9 1.94638 -0.00122 0.00169 -0.00267 -0.00097 1.94541 A10 1.88629 -0.00051 -0.00115 -0.00792 -0.00921 1.87707 A11 1.92264 -0.00184 0.00057 -0.01673 -0.01620 1.90644 A12 1.89719 0.00081 -0.00063 0.00033 -0.00035 1.89684 A13 1.89883 0.00041 -0.00056 0.00211 0.00152 1.90035 A14 1.96792 -0.00253 0.00270 -0.00786 -0.00517 1.96274 A15 1.90772 -0.00026 -0.00014 -0.01076 -0.01092 1.89680 A16 1.89836 0.00184 -0.00058 0.01914 0.01853 1.91689 A17 1.89551 -0.00089 -0.00071 -0.00978 -0.01059 1.88492 A18 1.89429 0.00147 -0.00077 0.00703 0.00619 1.90048 A19 2.03886 -0.00321 -0.00262 -0.02014 -0.02277 2.01608 A20 2.16084 0.00269 0.00314 0.01498 0.01810 2.17894 A21 2.08337 0.00051 -0.00052 0.00501 0.00446 2.08783 A22 2.11776 0.00098 0.00110 0.00708 0.00818 2.12594 A23 2.10992 0.00255 0.00073 0.01668 0.01741 2.12733 A24 2.05548 -0.00353 -0.00184 -0.02373 -0.02557 2.02991 D1 0.01188 -0.00028 0.00056 -0.00904 -0.00849 0.00339 D2 -3.10481 -0.00025 0.00174 -0.00898 -0.00724 -3.11204 D3 -3.13159 0.00000 0.00047 0.00077 0.00124 -3.13036 D4 0.03491 0.00004 0.00165 0.00083 0.00249 0.03739 D5 -0.51456 0.00154 0.00043 0.15613 0.15658 -0.35799 D6 -2.57280 0.00053 0.00213 0.15001 0.15213 -2.42066 D7 1.60329 0.00029 0.00153 0.15031 0.15185 1.75514 D8 2.65148 0.00152 0.00158 0.15587 0.15746 2.80894 D9 0.59324 0.00052 0.00329 0.14975 0.15302 0.74626 D10 -1.51385 0.00027 0.00269 0.15005 0.15273 -1.36112 D11 -1.03015 -0.00097 0.00080 0.01857 0.01939 -1.01077 D12 1.07731 0.00000 0.00142 0.03910 0.04051 1.11782 D13 -3.09739 0.00001 0.00209 0.03535 0.03745 -3.05994 D14 1.06831 0.00041 0.00100 0.03726 0.03824 1.10655 D15 -3.10741 0.00139 0.00161 0.05780 0.05936 -3.04805 D16 -0.99893 0.00140 0.00228 0.05404 0.05630 -0.94263 D17 3.13205 -0.00079 -0.00045 0.01812 0.01771 -3.13342 D18 -1.04367 0.00018 0.00017 0.03865 0.03883 -1.00484 D19 1.06482 0.00019 0.00083 0.03490 0.03577 1.10059 D20 0.58222 0.00055 0.00277 0.16208 0.16479 0.74701 D21 -2.57609 0.00041 0.00198 0.15170 0.15369 -2.42240 D22 2.68996 0.00071 0.00340 0.17289 0.17623 2.86619 D23 -0.46835 0.00056 0.00261 0.16250 0.16513 -0.30322 D24 -1.53391 0.00150 0.00174 0.17588 0.17762 -1.35629 D25 1.59097 0.00136 0.00095 0.16549 0.16652 1.75748 D26 -3.12190 0.00040 0.00093 0.01629 0.01727 -3.10463 D27 0.02621 0.00026 0.00124 0.01136 0.01265 0.03887 D28 0.00257 0.00022 0.00012 0.00543 0.00550 0.00808 D29 -3.13249 0.00007 0.00043 0.00051 0.00088 -3.13161 Item Value Threshold Converged? Maximum Force 0.005532 0.000450 NO RMS Force 0.001865 0.000300 NO Maximum Displacement 0.373575 0.001800 NO RMS Displacement 0.116319 0.001200 NO Predicted change in Energy=-1.836318D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.841294 0.349143 2.387061 2 1 0 1.811525 0.174867 2.811619 3 1 0 0.290577 1.182544 2.785308 4 6 0 0.349002 -0.418199 1.438903 5 1 0 0.925538 -1.249095 1.072986 6 6 0 -0.995808 -0.195770 0.780593 7 1 0 -1.617900 0.420473 1.421059 8 1 0 -1.506905 -1.144551 0.642129 9 6 0 -0.844777 0.491897 -0.598058 10 1 0 -0.327622 1.435468 -0.464744 11 6 0 -0.095828 -0.368127 -1.594570 12 1 0 -0.366299 -1.410913 -1.603091 13 6 0 0.809167 0.075394 -2.438695 14 1 0 1.286914 -0.572955 -3.148171 15 1 0 1.112930 1.106372 -2.455667 16 1 0 -1.836607 0.704793 -0.991830 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073298 0.000000 3 H 1.075383 1.824661 0.000000 4 C 1.315359 2.091662 2.092510 0.000000 5 H 2.070810 2.415675 3.041067 1.075489 0.000000 6 C 2.500523 3.484761 2.751984 1.513725 2.210556 7 H 2.643083 3.708765 2.466619 2.138315 3.062301 8 H 3.284806 4.178460 3.638616 2.146352 2.472518 9 C 3.431349 4.333861 3.634995 2.530335 2.992901 10 H 3.267914 4.110914 3.317978 2.741856 3.337949 11 C 4.152837 4.831908 4.662319 3.066323 2.989171 12 H 4.525195 5.171777 5.139606 3.278851 2.975973 13 C 4.833622 5.346065 5.365159 3.935880 3.754959 14 H 5.629177 6.029390 6.267426 4.684536 4.290212 15 H 4.909093 5.394444 5.305646 4.251538 4.246731 16 H 4.326032 5.296783 4.361185 3.456366 3.963658 6 7 8 9 10 6 C 0.000000 7 H 1.084873 0.000000 8 H 1.086544 1.751671 0.000000 9 C 1.548023 2.163251 2.157415 0.000000 10 H 2.158304 2.500257 3.045058 1.084228 0.000000 11 C 2.545794 3.468805 2.756228 1.514464 2.140838 12 H 2.748600 3.750461 2.532379 2.204477 3.065814 13 C 3.700714 4.572465 4.042763 2.509373 2.653031 14 H 4.559416 5.504789 4.743260 3.490142 3.720385 15 H 4.076239 4.791335 4.639669 2.767834 2.479368 16 H 2.158574 2.439407 2.489699 1.088166 1.757482 11 12 13 14 15 11 C 0.000000 12 H 1.077325 0.000000 13 C 1.314638 2.071005 0.000000 14 H 2.089882 2.412998 1.073291 0.000000 15 H 2.092063 3.041665 1.074931 1.824820 0.000000 16 H 2.131844 2.647953 3.080532 4.004850 3.317205 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 2.411618 -0.793708 -0.284185 2 1 0 2.848510 -1.757401 -0.104214 3 1 0 2.822197 -0.230836 -1.103360 4 6 0 1.434670 -0.323007 0.460248 5 1 0 1.056929 -0.911108 1.277637 6 6 0 0.758788 1.011394 0.228039 7 1 0 1.404380 1.648520 -0.367133 8 1 0 0.585925 1.513992 1.175716 9 6 0 -0.598062 0.840476 -0.497303 10 1 0 -0.430378 0.331697 -1.439945 11 6 0 -1.603792 0.068719 0.331250 12 1 0 -1.645025 0.332427 1.374987 13 6 0 -2.419547 -0.848169 -0.140061 14 1 0 -3.137535 -1.342391 0.486190 15 1 0 -2.403518 -1.145685 -1.172874 16 1 0 -1.003534 1.826549 -0.714927 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9031669 1.9046054 1.6835722 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4836407052 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) = -231.690874248 A.U. after 13 cycles Convg = 0.2642D-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 -0.000267503 0.000176789 0.001701264 2 1 0.000069066 -0.000008669 -0.000054676 3 1 0.000256394 -0.000048770 -0.000224161 4 6 -0.001825659 -0.000712452 -0.001002204 5 1 0.000328026 0.000849586 -0.001069052 6 6 0.001041640 -0.000346710 0.001516944 7 1 0.000317068 0.000058963 -0.000509345 8 1 0.000322689 0.000041940 0.000880367 9 6 0.001598226 -0.000244009 -0.001305076 10 1 -0.000846838 -0.000002113 -0.000713315 11 6 -0.002676379 0.000418346 0.001328566 12 1 -0.000868239 0.000167142 -0.000707729 13 6 0.002127493 0.000496745 -0.000289238 14 1 0.000352659 -0.000109331 0.000171773 15 1 -0.000245226 -0.000250112 -0.000105292 16 1 0.000316583 -0.000487345 0.000381174 ------------------------------------------------------------------- Cartesian Forces: Max 0.002676379 RMS 0.000869140 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001727873 RMS 0.000533049 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.13D-03 DEPred=-1.84D-03 R= 1.16D+00 SS= 1.41D+00 RLast= 5.76D-01 DXNew= 8.4853D-01 1.7293D+00 Trust test= 1.16D+00 RLast= 5.76D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00134 0.00237 0.00241 0.01258 0.01282 Eigenvalues --- 0.02681 0.02681 0.02697 0.02737 0.03988 Eigenvalues --- 0.04066 0.05340 0.05404 0.09076 0.09486 Eigenvalues --- 0.12693 0.12914 0.15632 0.15997 0.16000 Eigenvalues --- 0.16000 0.16011 0.16199 0.20859 0.21961 Eigenvalues --- 0.22002 0.22725 0.27376 0.28519 0.30340 Eigenvalues --- 0.37151 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37339 0.37600 Eigenvalues --- 0.53965 0.61284 RFO step: Lambda=-1.38539128D-03 EMin= 1.34154035D-03 Quartic linear search produced a step of 0.88127. Iteration 1 RMS(Cart)= 0.13942437 RMS(Int)= 0.03840691 Iteration 2 RMS(Cart)= 0.06458503 RMS(Int)= 0.00180415 Iteration 3 RMS(Cart)= 0.00234905 RMS(Int)= 0.00004211 Iteration 4 RMS(Cart)= 0.00000217 RMS(Int)= 0.00004207 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004207 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02824 0.00004 0.00107 -0.00025 0.00082 2.02906 R2 2.03218 -0.00025 0.00342 -0.00278 0.00063 2.03281 R3 2.48567 0.00112 0.00309 -0.00113 0.00196 2.48763 R4 2.03238 -0.00012 0.00452 -0.00286 0.00166 2.03404 R5 2.86053 -0.00160 -0.01347 -0.00246 -0.01593 2.84460 R6 2.05011 -0.00045 0.00344 -0.00303 0.00041 2.05052 R7 2.05327 -0.00030 0.00355 -0.00235 0.00119 2.05446 R8 2.92534 0.00108 -0.01131 0.01330 0.00199 2.92733 R9 2.04889 -0.00049 0.00520 -0.00431 0.00088 2.04978 R10 2.86192 -0.00132 -0.01562 0.00043 -0.01518 2.84674 R11 2.05634 -0.00052 0.00309 -0.00292 0.00017 2.05651 R12 2.03585 0.00006 0.00581 -0.00276 0.00305 2.03890 R13 2.48431 0.00173 0.00146 0.00160 0.00306 2.48737 R14 2.02823 0.00011 0.00060 0.00032 0.00092 2.02914 R15 2.03132 -0.00031 0.00363 -0.00318 0.00046 2.03178 A1 2.02894 0.00000 -0.02340 0.01210 -0.01133 2.01761 A2 2.12791 -0.00010 0.00927 -0.00544 0.00381 2.13171 A3 2.12631 0.00010 0.01411 -0.00654 0.00754 2.13386 A4 2.08900 0.00009 0.00317 -0.00089 0.00223 2.09123 A5 2.16550 0.00036 0.01685 -0.00530 0.01150 2.17701 A6 2.02841 -0.00046 -0.02003 0.00580 -0.01427 2.01414 A7 1.91363 0.00011 0.02129 -0.01054 0.01077 1.92440 A8 1.92304 -0.00033 0.00179 -0.00874 -0.00695 1.91609 A9 1.94541 -0.00022 -0.00085 -0.00011 -0.00095 1.94445 A10 1.87707 -0.00005 -0.00812 0.00438 -0.00384 1.87323 A11 1.90644 0.00020 -0.01427 0.01362 -0.00070 1.90575 A12 1.89684 0.00030 -0.00031 0.00184 0.00149 1.89833 A13 1.90035 0.00017 0.00134 0.00160 0.00291 1.90326 A14 1.96274 -0.00060 -0.00456 0.00054 -0.00404 1.95871 A15 1.89680 0.00036 -0.00962 0.00807 -0.00157 1.89523 A16 1.91689 0.00035 0.01633 -0.00513 0.01119 1.92808 A17 1.88492 -0.00024 -0.00934 0.00178 -0.00762 1.87730 A18 1.90048 -0.00003 0.00545 -0.00666 -0.00127 1.89921 A19 2.01608 -0.00026 -0.02007 0.00765 -0.01256 2.00352 A20 2.17894 0.00035 0.01595 -0.00410 0.01171 2.19065 A21 2.08783 -0.00008 0.00393 -0.00262 0.00118 2.08901 A22 2.12594 0.00008 0.00721 -0.00256 0.00464 2.13058 A23 2.12733 -0.00007 0.01534 -0.00889 0.00644 2.13377 A24 2.02991 -0.00001 -0.02254 0.01143 -0.01111 2.01879 D1 0.00339 -0.00003 -0.00748 -0.00108 -0.00861 -0.00522 D2 -3.11204 0.00013 -0.00638 0.01693 0.01060 -3.10145 D3 -3.13036 -0.00028 0.00109 -0.02070 -0.01966 3.13317 D4 0.03739 -0.00012 0.00219 -0.00269 -0.00045 0.03695 D5 -0.35799 0.00045 0.13799 0.11023 0.24824 -0.10974 D6 -2.42066 0.00064 0.13407 0.11653 0.25063 -2.17003 D7 1.75514 0.00063 0.13382 0.12019 0.25405 2.00919 D8 2.80894 0.00060 0.13876 0.12776 0.26648 3.07542 D9 0.74626 0.00080 0.13485 0.13406 0.26887 1.01513 D10 -1.36112 0.00078 0.13459 0.13772 0.27229 -1.08883 D11 -1.01077 -0.00011 0.01709 0.00507 0.02218 -0.98859 D12 1.11782 0.00006 0.03570 0.00006 0.03575 1.15357 D13 -3.05994 -0.00013 0.03300 -0.00247 0.03054 -3.02940 D14 1.10655 0.00002 0.03370 0.00095 0.03462 1.14117 D15 -3.04805 0.00019 0.05231 -0.00407 0.04819 -2.99986 D16 -0.94263 0.00000 0.04961 -0.00660 0.04298 -0.89965 D17 -3.13342 0.00023 0.01561 0.01483 0.03048 -3.10295 D18 -1.00484 0.00040 0.03422 0.00981 0.04404 -0.96079 D19 1.10059 0.00022 0.03152 0.00728 0.03884 1.13942 D20 0.74701 0.00061 0.14523 0.14053 0.28575 1.03277 D21 -2.42240 0.00090 0.13544 0.17984 0.31525 -2.10715 D22 2.86619 0.00067 0.15531 0.13933 0.29465 -3.12235 D23 -0.30322 0.00096 0.14552 0.17864 0.32414 0.02092 D24 -1.35629 0.00057 0.15653 0.13458 0.29115 -1.06514 D25 1.75748 0.00086 0.14675 0.17389 0.32065 2.07813 D26 -3.10463 -0.00048 0.01522 -0.04552 -0.03032 -3.13495 D27 0.03887 -0.00032 0.01115 -0.03337 -0.02225 0.01662 D28 0.00808 -0.00019 0.00485 -0.00455 0.00032 0.00840 D29 -3.13161 -0.00002 0.00078 0.00759 0.00839 -3.12322 Item Value Threshold Converged? Maximum Force 0.001728 0.000450 NO RMS Force 0.000533 0.000300 NO Maximum Displacement 0.627558 0.001800 NO RMS Displacement 0.196885 0.001200 NO Predicted change in Energy=-1.887993D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.839868 0.331051 2.436247 2 1 0 1.845840 0.237332 2.799755 3 1 0 0.194840 0.970081 3.013092 4 6 0 0.425481 -0.292849 1.353690 5 1 0 1.106896 -0.917005 0.801725 6 6 0 -0.954074 -0.164951 0.765142 7 1 0 -1.588375 0.424560 1.419022 8 1 0 -1.408024 -1.148629 0.674272 9 6 0 -0.912348 0.495951 -0.635250 10 1 0 -0.424663 1.461630 -0.556580 11 6 0 -0.211515 -0.366931 -1.651911 12 1 0 -0.652331 -1.340534 -1.799868 13 6 0 0.857681 -0.024121 -2.338817 14 1 0 1.309879 -0.682764 -3.056245 15 1 0 1.340039 0.928400 -2.212210 16 1 0 -1.933992 0.670117 -0.967233 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073732 0.000000 3 H 1.075719 1.818855 0.000000 4 C 1.316395 2.095140 2.098047 0.000000 5 H 2.073792 2.422944 3.046816 1.076366 0.000000 6 C 2.501367 3.484393 2.767955 1.505297 2.194202 7 H 2.634360 3.706118 2.453264 2.138822 3.073328 8 H 3.216680 4.126281 3.539517 2.134411 2.528778 9 C 3.539992 4.412906 3.842013 2.523465 2.852839 10 H 3.440096 4.233093 3.656222 2.729483 3.138244 11 C 4.278507 4.941171 4.869802 3.073254 2.839211 12 H 4.792236 5.466905 5.405666 3.493459 3.168997 13 C 4.788288 5.239249 5.483678 3.727415 3.274501 14 H 5.605016 5.952022 6.388431 4.514612 3.870401 15 H 4.713295 5.084604 5.349486 3.878596 3.541706 16 H 4.403742 5.353936 4.523814 3.446898 3.859427 6 7 8 9 10 6 C 0.000000 7 H 1.085090 0.000000 8 H 1.087176 1.749887 0.000000 9 C 1.549075 2.163827 2.159904 0.000000 10 H 2.161711 2.516495 3.048844 1.084694 0.000000 11 C 2.536599 3.457287 2.730167 1.506429 2.142152 12 H 2.837661 3.788534 2.594083 2.190119 3.074040 13 C 3.596784 4.506203 3.934037 2.511099 2.651081 14 H 4.471757 5.445554 4.639050 3.491257 3.722282 15 H 3.914460 4.692048 4.494183 2.783354 2.477825 16 H 2.158403 2.423626 2.505797 1.088257 1.753055 11 12 13 14 15 11 C 0.000000 12 H 1.078941 0.000000 13 C 1.316260 2.074500 0.000000 14 H 2.094408 2.421036 1.073776 0.000000 15 H 2.097412 3.047561 1.075172 1.819108 0.000000 16 H 2.123953 2.525600 3.186950 4.088637 3.512258 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 2.492180 -0.721773 -0.205666 2 1 0 2.893916 -1.714424 -0.127227 3 1 0 3.075752 -0.028634 -0.785470 4 6 0 1.358143 -0.377955 0.367610 5 1 0 0.801854 -1.105794 0.932728 6 6 0 0.717373 0.979515 0.255326 7 1 0 1.375396 1.663263 -0.270901 8 1 0 0.549894 1.390603 1.247752 9 6 0 -0.639349 0.904591 -0.488531 10 1 0 -0.483581 0.458610 -1.464953 11 6 0 -1.672008 0.128500 0.286471 12 1 0 -1.895258 0.524462 1.264984 13 6 0 -2.289928 -0.954530 -0.135148 14 1 0 -3.023390 -1.461840 0.462902 15 1 0 -2.087345 -1.393685 -1.095407 16 1 0 -1.005700 1.917348 -0.644782 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8855093 1.9490531 1.6778069 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9045749656 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) = -231.692455801 A.U. after 13 cycles Convg = 0.3620D-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 -0.000161704 0.000784304 0.001492284 2 1 -0.000033803 -0.001200968 -0.000538336 3 1 -0.000501615 -0.000386344 -0.001097291 4 6 0.002773758 0.001038396 0.000047769 5 1 -0.000382209 0.000499790 0.000686273 6 6 -0.002368661 -0.001451843 0.001229914 7 1 0.001003088 -0.000024784 0.000134917 8 1 -0.000025229 -0.000057162 -0.000176135 9 6 -0.000920860 0.003568043 -0.001123924 10 1 0.000168535 -0.000737390 -0.000306110 11 6 -0.000189718 -0.002447041 -0.000861150 12 1 0.000499148 0.000970074 -0.000890231 13 6 0.001986036 0.000328662 0.000212957 14 1 -0.000774003 -0.000682565 0.000327813 15 1 -0.001570936 0.000242961 0.000339579 16 1 0.000498172 -0.000444132 0.000521671 ------------------------------------------------------------------- Cartesian Forces: Max 0.003568043 RMS 0.001108910 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001941151 RMS 0.000687113 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.58D-03 DEPred=-1.89D-03 R= 8.38D-01 SS= 1.41D+00 RLast= 9.92D-01 DXNew= 1.4270D+00 2.9750D+00 Trust test= 8.38D-01 RLast= 9.92D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00182 0.00237 0.00250 0.01277 0.01342 Eigenvalues --- 0.02681 0.02685 0.02707 0.02768 0.03989 Eigenvalues --- 0.04087 0.05353 0.05408 0.09055 0.09472 Eigenvalues --- 0.12744 0.12927 0.15829 0.15999 0.16000 Eigenvalues --- 0.16001 0.16016 0.16487 0.21055 0.21986 Eigenvalues --- 0.22071 0.22680 0.27701 0.28535 0.30290 Eigenvalues --- 0.37144 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37247 0.37282 0.37606 Eigenvalues --- 0.53962 0.61604 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-8.51141972D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.15040 -0.15040 Iteration 1 RMS(Cart)= 0.08021712 RMS(Int)= 0.00290357 Iteration 2 RMS(Cart)= 0.00475095 RMS(Int)= 0.00007222 Iteration 3 RMS(Cart)= 0.00001439 RMS(Int)= 0.00007175 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00007175 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02906 -0.00011 0.00012 -0.00036 -0.00023 2.02883 R2 2.03281 -0.00052 0.00010 -0.00137 -0.00127 2.03154 R3 2.48763 -0.00072 0.00029 -0.00022 0.00008 2.48770 R4 2.03404 -0.00088 0.00025 -0.00245 -0.00220 2.03184 R5 2.84460 0.00172 -0.00240 0.00722 0.00483 2.84943 R6 2.05052 -0.00052 0.00006 -0.00160 -0.00154 2.04898 R7 2.05446 0.00008 0.00018 0.00015 0.00033 2.05479 R8 2.92733 0.00194 0.00030 0.00606 0.00636 2.93368 R9 2.04978 -0.00060 0.00013 -0.00166 -0.00153 2.04825 R10 2.84674 0.00147 -0.00228 0.00588 0.00360 2.85034 R11 2.05651 -0.00070 0.00003 -0.00227 -0.00224 2.05427 R12 2.03890 -0.00096 0.00046 -0.00267 -0.00221 2.03669 R13 2.48737 -0.00078 0.00046 -0.00062 -0.00016 2.48721 R14 2.02914 -0.00013 0.00014 -0.00048 -0.00034 2.02881 R15 2.03178 -0.00045 0.00007 -0.00110 -0.00103 2.03075 A1 2.01761 0.00155 -0.00170 0.00996 0.00822 2.02582 A2 2.13171 -0.00077 0.00057 -0.00506 -0.00454 2.12718 A3 2.13386 -0.00078 0.00113 -0.00485 -0.00376 2.13010 A4 2.09123 0.00003 0.00034 0.00064 0.00066 2.09189 A5 2.17701 -0.00062 0.00173 -0.00261 -0.00120 2.17580 A6 2.01414 0.00061 -0.00215 0.00382 0.00135 2.01549 A7 1.92440 -0.00103 0.00162 -0.00977 -0.00815 1.91625 A8 1.91609 0.00011 -0.00105 0.00435 0.00330 1.91939 A9 1.94445 0.00090 -0.00014 0.00381 0.00366 1.94811 A10 1.87323 0.00031 -0.00058 0.00272 0.00215 1.87538 A11 1.90575 0.00025 -0.00010 0.00012 0.00001 1.90576 A12 1.89833 -0.00054 0.00022 -0.00118 -0.00096 1.89737 A13 1.90326 0.00027 0.00044 0.00173 0.00217 1.90543 A14 1.95871 -0.00037 -0.00061 -0.00398 -0.00459 1.95412 A15 1.89523 -0.00015 -0.00024 -0.00261 -0.00285 1.89238 A16 1.92808 -0.00015 0.00168 -0.00160 0.00008 1.92816 A17 1.87730 0.00018 -0.00115 0.00454 0.00340 1.88070 A18 1.89921 0.00024 -0.00019 0.00225 0.00204 1.90125 A19 2.00352 0.00146 -0.00189 0.00869 0.00678 2.01030 A20 2.19065 -0.00140 0.00176 -0.00741 -0.00567 2.18498 A21 2.08901 -0.00006 0.00018 -0.00127 -0.00111 2.08790 A22 2.13058 -0.00053 0.00070 -0.00363 -0.00303 2.12755 A23 2.13377 -0.00111 0.00097 -0.00698 -0.00611 2.12767 A24 2.01879 0.00165 -0.00167 0.01083 0.00907 2.02786 D1 -0.00522 -0.00027 -0.00130 0.00125 -0.00006 -0.00528 D2 -3.10145 -0.00084 0.00159 -0.05071 -0.04910 3.13264 D3 3.13317 0.00013 -0.00296 0.02079 0.01783 -3.13219 D4 0.03695 -0.00043 -0.00007 -0.03116 -0.03122 0.00573 D5 -0.10974 0.00030 0.03734 0.08714 0.12448 0.01474 D6 -2.17003 0.00049 0.03770 0.08706 0.12477 -2.04526 D7 2.00919 0.00051 0.03821 0.08316 0.12137 2.13056 D8 3.07542 -0.00023 0.04008 0.03731 0.07738 -3.13039 D9 1.01513 -0.00004 0.04044 0.03723 0.07767 1.09280 D10 -1.08883 -0.00002 0.04095 0.03333 0.07427 -1.01456 D11 -0.98859 0.00056 0.00334 0.05568 0.05902 -0.92957 D12 1.15357 0.00032 0.00538 0.05219 0.05757 1.21113 D13 -3.02940 0.00028 0.00459 0.05076 0.05535 -2.97405 D14 1.14117 0.00002 0.00521 0.04596 0.05117 1.19234 D15 -2.99986 -0.00023 0.00725 0.04248 0.04972 -2.95015 D16 -0.89965 -0.00026 0.00646 0.04104 0.04751 -0.85214 D17 -3.10295 0.00022 0.00458 0.04862 0.05320 -3.04974 D18 -0.96079 -0.00003 0.00662 0.04513 0.05175 -0.90904 D19 1.13942 -0.00006 0.00584 0.04369 0.04954 1.18896 D20 1.03277 0.00009 0.04298 0.04567 0.08865 1.12142 D21 -2.10715 0.00003 0.04741 0.03513 0.08253 -2.02462 D22 -3.12235 0.00008 0.04432 0.04399 0.08832 -3.03404 D23 0.02092 0.00001 0.04875 0.03345 0.08219 0.10311 D24 -1.06514 0.00035 0.04379 0.04994 0.09374 -0.97140 D25 2.07813 0.00028 0.04823 0.03940 0.08761 2.16574 D26 -3.13495 -0.00001 -0.00456 0.00616 0.00159 -3.13336 D27 0.01662 -0.00062 -0.00335 -0.02115 -0.02451 -0.00790 D28 0.00840 -0.00008 0.00005 -0.00486 -0.00480 0.00360 D29 -3.12322 -0.00069 0.00126 -0.03218 -0.03090 3.12907 Item Value Threshold Converged? Maximum Force 0.001941 0.000450 NO RMS Force 0.000687 0.000300 NO Maximum Displacement 0.310361 0.001800 NO RMS Displacement 0.079481 0.001200 NO Predicted change in Energy=-2.362817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.824252 0.323261 2.486770 2 1 0 1.825511 0.242401 2.865687 3 1 0 0.126949 0.859210 3.105036 4 6 0 0.469194 -0.216755 1.339897 5 1 0 1.193743 -0.752769 0.753568 6 6 0 -0.918856 -0.151559 0.754507 7 1 0 -1.568112 0.416328 1.411489 8 1 0 -1.334304 -1.152967 0.671372 9 6 0 -0.916035 0.504825 -0.652340 10 1 0 -0.418831 1.466268 -0.595582 11 6 0 -0.251131 -0.372995 -1.683069 12 1 0 -0.747760 -1.309710 -1.876753 13 6 0 0.851275 -0.073646 -2.336834 14 1 0 1.275683 -0.736597 -3.066894 15 1 0 1.369821 0.854580 -2.180876 16 1 0 -1.946199 0.681466 -0.951144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073609 0.000000 3 H 1.075047 1.822870 0.000000 4 C 1.316436 2.092477 2.095364 0.000000 5 H 2.073248 2.418789 3.043999 1.075204 0.000000 6 C 2.502922 3.484801 2.764119 1.507851 2.196482 7 H 2.624556 3.696163 2.436694 2.134604 3.070422 8 H 3.183440 4.092250 3.479489 2.139164 2.560847 9 C 3.593825 4.467824 3.915518 2.531510 2.830068 10 H 3.514629 4.302941 3.789587 2.714265 3.056915 11 C 4.362199 5.038088 4.958550 3.111527 2.858162 12 H 4.917129 5.614402 5.503413 3.608651 3.316355 13 C 4.839982 5.302382 5.568557 3.699300 3.182622 14 H 5.671885 6.037902 6.477570 4.510040 3.821375 15 H 4.729363 5.103941 5.430066 3.788764 3.350454 16 H 4.429782 5.383937 4.558743 3.448158 3.849976 6 7 8 9 10 6 C 0.000000 7 H 1.084276 0.000000 8 H 1.087348 1.750750 0.000000 9 C 1.552438 2.166201 2.162276 0.000000 10 H 2.165671 2.539991 3.050190 1.083885 0.000000 11 C 2.537058 3.454527 2.706476 1.508333 2.143278 12 H 2.879951 3.803251 2.619455 2.195459 3.075004 13 C 3.563120 4.488144 3.871821 2.509090 2.648862 14 H 4.445377 5.428841 4.578212 3.489244 3.719056 15 H 3.855753 4.661395 4.413373 2.771983 2.467103 16 H 2.158381 2.407340 2.524306 1.087072 1.753623 11 12 13 14 15 11 C 0.000000 12 H 1.077770 0.000000 13 C 1.316175 2.072786 0.000000 14 H 2.092448 2.416447 1.073598 0.000000 15 H 2.093380 3.043155 1.074624 1.823659 0.000000 16 H 2.126231 2.501558 3.211883 4.107046 3.540932 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 2.553271 -0.670547 -0.173356 2 1 0 2.981499 -1.653564 -0.119175 3 1 0 3.166576 0.087701 -0.625731 4 6 0 1.353945 -0.407530 0.301451 5 1 0 0.773981 -1.191273 0.754721 6 6 0 0.697220 0.949399 0.268756 7 1 0 1.353979 1.663600 -0.215226 8 1 0 0.522444 1.301962 1.282402 9 6 0 -0.658971 0.910427 -0.485759 10 1 0 -0.508605 0.472687 -1.465851 11 6 0 -1.708354 0.143318 0.279359 12 1 0 -1.993382 0.574726 1.224999 13 6 0 -2.277010 -0.972895 -0.124396 14 1 0 -3.025723 -1.472191 0.461048 15 1 0 -2.028908 -1.428616 -1.065449 16 1 0 -1.002468 1.931937 -0.628068 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0804997 1.9190023 1.6516988 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5838976870 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) = -231.692600635 A.U. after 11 cycles Convg = 0.5487D-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 -0.000405888 -0.000299790 0.000614305 2 1 0.000164253 0.000326026 -0.000598042 3 1 -0.000047521 0.000193506 -0.000445847 4 6 0.000055479 -0.002134291 0.001144061 5 1 0.000136752 0.000526606 -0.000342030 6 6 -0.000250627 0.001111172 -0.000103467 7 1 0.000112514 0.000032334 0.000325859 8 1 0.000560591 0.000011666 0.000094209 9 6 -0.000870196 0.000686382 -0.000334487 10 1 0.000148077 -0.000272285 -0.000095120 11 6 -0.000585331 -0.000426881 -0.000565305 12 1 0.000542612 0.000049055 0.000424040 13 6 0.000278185 0.000676072 -0.001002015 14 1 0.000012321 -0.000315847 0.000404497 15 1 -0.000061562 -0.000127169 0.000507755 16 1 0.000210341 -0.000036554 -0.000028414 ------------------------------------------------------------------- Cartesian Forces: Max 0.002134291 RMS 0.000545541 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000802630 RMS 0.000314465 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.45D-04 DEPred=-2.36D-04 R= 6.13D-01 SS= 1.41D+00 RLast= 3.74D-01 DXNew= 2.4000D+00 1.1226D+00 Trust test= 6.13D-01 RLast= 3.74D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00199 0.00246 0.00259 0.01268 0.01564 Eigenvalues --- 0.02643 0.02682 0.02700 0.03199 0.04007 Eigenvalues --- 0.04353 0.05336 0.05381 0.09026 0.09533 Eigenvalues --- 0.12586 0.12986 0.14999 0.15919 0.16000 Eigenvalues --- 0.16000 0.16005 0.16050 0.20666 0.21731 Eigenvalues --- 0.22031 0.22678 0.27447 0.28523 0.29755 Eigenvalues --- 0.36950 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37279 0.37288 0.37497 Eigenvalues --- 0.54013 0.61299 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-2.56238645D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.71021 0.30369 -0.01390 Iteration 1 RMS(Cart)= 0.02226742 RMS(Int)= 0.00024215 Iteration 2 RMS(Cart)= 0.00028004 RMS(Int)= 0.00000978 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000978 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02883 -0.00008 0.00008 -0.00032 -0.00024 2.02859 R2 2.03154 -0.00013 0.00038 -0.00070 -0.00032 2.03122 R3 2.48770 -0.00036 0.00000 -0.00015 -0.00014 2.48756 R4 2.03184 0.00002 0.00066 -0.00086 -0.00020 2.03164 R5 2.84943 0.00012 -0.00162 0.00357 0.00195 2.85138 R6 2.04898 0.00015 0.00045 -0.00034 0.00011 2.04910 R7 2.05479 -0.00023 -0.00008 -0.00039 -0.00047 2.05432 R8 2.93368 0.00072 -0.00181 0.00350 0.00169 2.93537 R9 2.04825 -0.00018 0.00046 -0.00091 -0.00045 2.04779 R10 2.85034 0.00032 -0.00125 0.00338 0.00212 2.85246 R11 2.05427 -0.00020 0.00065 -0.00131 -0.00065 2.05361 R12 2.03669 -0.00037 0.00068 -0.00171 -0.00102 2.03567 R13 2.48721 0.00029 0.00009 0.00040 0.00049 2.48770 R14 2.02881 -0.00008 0.00011 -0.00038 -0.00027 2.02853 R15 2.03075 -0.00007 0.00031 -0.00045 -0.00014 2.03061 A1 2.02582 0.00044 -0.00254 0.00568 0.00311 2.02893 A2 2.12718 -0.00027 0.00137 -0.00309 -0.00175 2.12543 A3 2.13010 -0.00016 0.00120 -0.00244 -0.00128 2.12882 A4 2.09189 0.00023 -0.00016 0.00084 0.00069 2.09258 A5 2.17580 -0.00037 0.00051 -0.00246 -0.00194 2.17386 A6 2.01549 0.00015 -0.00059 0.00165 0.00108 2.01657 A7 1.91625 -0.00021 0.00251 -0.00282 -0.00032 1.91593 A8 1.91939 -0.00067 -0.00105 -0.00347 -0.00453 1.91487 A9 1.94811 0.00070 -0.00107 0.00357 0.00249 1.95061 A10 1.87538 0.00019 -0.00068 0.00199 0.00132 1.87669 A11 1.90576 0.00004 -0.00001 0.00218 0.00217 1.90793 A12 1.89737 -0.00006 0.00030 -0.00146 -0.00115 1.89622 A13 1.90543 0.00022 -0.00059 0.00061 0.00002 1.90545 A14 1.95412 -0.00041 0.00127 -0.00356 -0.00229 1.95183 A15 1.89238 0.00013 0.00080 0.00016 0.00097 1.89335 A16 1.92816 -0.00017 0.00013 -0.00317 -0.00304 1.92512 A17 1.88070 0.00000 -0.00109 0.00292 0.00183 1.88253 A18 1.90125 0.00025 -0.00061 0.00335 0.00275 1.90400 A19 2.01030 0.00032 -0.00214 0.00461 0.00245 2.01275 A20 2.18498 -0.00046 0.00181 -0.00463 -0.00285 2.18213 A21 2.08790 0.00014 0.00034 0.00006 0.00037 2.08827 A22 2.12755 -0.00011 0.00094 -0.00199 -0.00105 2.12650 A23 2.12767 -0.00029 0.00186 -0.00383 -0.00197 2.12570 A24 2.02786 0.00042 -0.00278 0.00590 0.00312 2.03098 D1 -0.00528 0.00023 -0.00010 -0.00211 -0.00221 -0.00749 D2 3.13264 0.00080 0.01438 0.00805 0.02242 -3.12813 D3 -3.13219 -0.00060 -0.00544 -0.01482 -0.02026 3.13074 D4 0.00573 -0.00002 0.00904 -0.00466 0.00438 0.01011 D5 0.01474 -0.00052 -0.03262 0.01757 -0.01506 -0.00032 D6 -2.04526 -0.00021 -0.03267 0.01892 -0.01376 -2.05902 D7 2.13056 -0.00015 -0.03164 0.02076 -0.01088 2.11968 D8 -3.13039 0.00004 -0.01872 0.02733 0.00861 -3.12177 D9 1.09280 0.00034 -0.01877 0.02868 0.00991 1.10271 D10 -1.01456 0.00041 -0.01774 0.03052 0.01279 -1.00178 D11 -0.92957 -0.00014 -0.01679 -0.00626 -0.02306 -0.95263 D12 1.21113 -0.00048 -0.01618 -0.01225 -0.02843 1.18270 D13 -2.97405 -0.00034 -0.01562 -0.01018 -0.02580 -2.99984 D14 1.19234 0.00008 -0.01435 -0.00600 -0.02035 1.17199 D15 -2.95015 -0.00027 -0.01374 -0.01199 -0.02572 -2.97587 D16 -0.85214 -0.00012 -0.01317 -0.00992 -0.02309 -0.87523 D17 -3.04974 0.00029 -0.01499 -0.00322 -0.01822 -3.06796 D18 -0.90904 -0.00005 -0.01438 -0.00920 -0.02359 -0.93263 D19 1.18896 0.00009 -0.01382 -0.00713 -0.02095 1.16801 D20 1.12142 -0.00018 -0.02172 -0.00933 -0.03105 1.09036 D21 -2.02462 0.00015 -0.01953 0.00281 -0.01673 -2.04135 D22 -3.03404 -0.00031 -0.02150 -0.01325 -0.03474 -3.06878 D23 0.10311 0.00003 -0.01931 -0.00111 -0.02041 0.08270 D24 -0.97140 -0.00025 -0.02312 -0.00952 -0.03264 -1.00405 D25 2.16574 0.00008 -0.02093 0.00262 -0.01831 2.14743 D26 -3.13336 -0.00055 -0.00088 -0.01453 -0.01540 3.13442 D27 -0.00790 0.00016 0.00679 -0.00783 -0.00103 -0.00893 D28 0.00360 -0.00020 0.00139 -0.00188 -0.00050 0.00310 D29 3.12907 0.00051 0.00907 0.00481 0.01388 -3.14024 Item Value Threshold Converged? Maximum Force 0.000803 0.000450 NO RMS Force 0.000314 0.000300 NO Maximum Displacement 0.067116 0.001800 NO RMS Displacement 0.022289 0.001200 NO Predicted change in Energy=-6.667949D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829179 0.312469 2.476854 2 1 0 1.834686 0.230432 2.843721 3 1 0 0.143536 0.869159 3.089509 4 6 0 0.459711 -0.235594 1.338467 5 1 0 1.175902 -0.777005 0.747047 6 6 0 -0.929491 -0.145638 0.756438 7 1 0 -1.566553 0.433683 1.415469 8 1 0 -1.359168 -1.141093 0.677486 9 6 0 -0.921960 0.505306 -0.653901 10 1 0 -0.427614 1.468054 -0.598903 11 6 0 -0.242409 -0.374793 -1.674732 12 1 0 -0.712244 -1.328875 -1.846208 13 6 0 0.853463 -0.060844 -2.333141 14 1 0 1.297761 -0.730211 -3.045075 15 1 0 1.351020 0.880463 -2.188098 16 1 0 -1.950618 0.675827 -0.960099 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073483 0.000000 3 H 1.074875 1.824383 0.000000 4 C 1.316360 2.091297 2.094419 0.000000 5 H 2.073500 2.417637 3.043479 1.075097 0.000000 6 C 2.502521 3.484085 2.761234 1.508885 2.198043 7 H 2.623121 3.694542 2.432376 2.135324 3.071419 8 H 3.184247 4.095651 3.480960 2.136620 2.562026 9 C 3.592395 4.461840 3.909065 2.535248 2.829841 10 H 3.517838 4.301321 3.780114 2.728216 3.069712 11 C 4.342384 5.009695 4.939065 3.097051 2.835207 12 H 4.874305 5.560011 5.470375 3.565235 3.254939 13 C 4.824521 5.277077 5.547435 3.696794 3.178743 14 H 5.639011 5.990747 6.443860 4.490258 3.794368 15 H 4.728288 5.096634 5.413989 3.804823 3.375343 16 H 4.435307 5.384789 4.563133 3.453084 3.847102 6 7 8 9 10 6 C 0.000000 7 H 1.084335 0.000000 8 H 1.087100 1.751442 0.000000 9 C 1.553333 2.168622 2.162029 0.000000 10 H 2.166294 2.534719 3.050345 1.083645 0.000000 11 C 2.536767 3.457793 2.714276 1.509457 2.141914 12 H 2.867231 3.804601 2.612049 2.197679 3.075645 13 C 3.568139 4.489222 3.889286 2.508485 2.643155 14 H 4.444534 5.427282 4.591900 3.488750 3.713899 15 H 3.863147 4.658062 4.432084 2.767840 2.456490 16 H 2.159631 2.418567 2.516485 1.086726 1.754317 11 12 13 14 15 11 C 0.000000 12 H 1.077228 0.000000 13 C 1.316435 2.072787 0.000000 14 H 2.091957 2.415740 1.073454 0.000000 15 H 2.092421 3.042222 1.074550 1.825244 0.000000 16 H 2.128962 2.517456 3.207927 4.108045 3.528551 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 2.541075 -0.681479 -0.177836 2 1 0 2.955949 -1.670332 -0.128682 3 1 0 3.150207 0.066598 -0.651856 4 6 0 1.351344 -0.403704 0.312250 5 1 0 0.766015 -1.180239 0.770743 6 6 0 0.701750 0.957285 0.262555 7 1 0 1.361189 1.660639 -0.233645 8 1 0 0.535570 1.321425 1.273284 9 6 0 -0.661196 0.918058 -0.481543 10 1 0 -0.517482 0.486262 -1.464998 11 6 0 -1.698233 0.135912 0.287394 12 1 0 -1.956119 0.537925 1.252951 13 6 0 -2.274550 -0.970756 -0.132302 14 1 0 -3.002978 -1.490058 0.461011 15 1 0 -2.042321 -1.402510 -1.088501 16 1 0 -1.011170 1.938401 -0.613416 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0127666 1.9297992 1.6584707 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6537332826 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) = -231.692657545 A.U. after 10 cycles Convg = 0.6615D-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 -0.000021050 0.000311675 -0.000169207 2 1 -0.000028899 -0.000136892 0.000055135 3 1 -0.000024326 -0.000172205 0.000042066 4 6 -0.000046809 0.000354752 -0.000138674 5 1 -0.000110307 -0.000206146 0.000094631 6 6 0.000169838 -0.000105587 0.000053700 7 1 0.000047500 -0.000011111 0.000070292 8 1 -0.000034892 -0.000049195 -0.000034486 9 6 -0.000041054 -0.000009810 -0.000124602 10 1 0.000025863 -0.000012694 -0.000056537 11 6 0.000128031 -0.000023204 0.000290547 12 1 -0.000101374 0.000038829 -0.000011751 13 6 0.000134153 0.000059002 -0.000017314 14 1 -0.000067866 0.000049019 -0.000092742 15 1 -0.000043392 -0.000044107 0.000002751 16 1 0.000014584 -0.000042325 0.000036192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000354752 RMS 0.000114191 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000266815 RMS 0.000072835 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= -5.69D-05 DEPred=-6.67D-05 R= 8.53D-01 SS= 1.41D+00 RLast= 1.08D-01 DXNew= 2.4000D+00 3.2272D-01 Trust test= 8.53D-01 RLast= 1.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00214 0.00247 0.00252 0.01273 0.01662 Eigenvalues --- 0.02674 0.02697 0.02733 0.03460 0.04019 Eigenvalues --- 0.04611 0.05302 0.05378 0.08997 0.09471 Eigenvalues --- 0.12331 0.13007 0.14729 0.15885 0.16000 Eigenvalues --- 0.16001 0.16015 0.16046 0.20482 0.21651 Eigenvalues --- 0.22025 0.22728 0.27750 0.28557 0.29556 Eigenvalues --- 0.36846 0.37211 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37278 0.37298 0.37476 Eigenvalues --- 0.53940 0.61224 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.43350825D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82223 0.14296 0.00149 0.03332 Iteration 1 RMS(Cart)= 0.00818524 RMS(Int)= 0.00004542 Iteration 2 RMS(Cart)= 0.00005323 RMS(Int)= 0.00000249 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000249 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02859 0.00000 0.00002 -0.00003 -0.00001 2.02858 R2 2.03122 -0.00005 0.00008 -0.00019 -0.00011 2.03111 R3 2.48756 -0.00008 -0.00004 -0.00015 -0.00019 2.48737 R4 2.03164 -0.00002 0.00006 -0.00007 -0.00001 2.03163 R5 2.85138 -0.00027 0.00002 -0.00077 -0.00075 2.85062 R6 2.04910 0.00001 0.00002 0.00004 0.00006 2.04916 R7 2.05432 0.00006 0.00003 0.00002 0.00005 2.05437 R8 2.93537 -0.00002 -0.00059 0.00050 -0.00009 2.93528 R9 2.04779 0.00000 0.00010 -0.00013 -0.00002 2.04777 R10 2.85246 -0.00014 0.00000 -0.00029 -0.00028 2.85218 R11 2.05361 -0.00003 0.00019 -0.00022 -0.00004 2.05358 R12 2.03567 0.00001 0.00016 -0.00016 0.00000 2.03567 R13 2.48770 0.00009 -0.00018 0.00033 0.00015 2.48785 R14 2.02853 0.00000 0.00003 -0.00003 0.00000 2.02854 R15 2.03061 -0.00006 0.00005 -0.00018 -0.00014 2.03047 A1 2.02893 0.00003 -0.00046 0.00067 0.00021 2.02914 A2 2.12543 -0.00002 0.00034 -0.00043 -0.00009 2.12534 A3 2.12882 -0.00001 0.00011 -0.00023 -0.00012 2.12870 A4 2.09258 0.00008 -0.00022 0.00061 0.00040 2.09298 A5 2.17386 -0.00006 0.00000 -0.00047 -0.00046 2.17341 A6 2.01657 -0.00002 0.00024 -0.00012 0.00013 2.01669 A7 1.91593 -0.00008 -0.00002 -0.00061 -0.00062 1.91531 A8 1.91487 0.00001 0.00092 -0.00111 -0.00019 1.91468 A9 1.95061 0.00006 -0.00054 0.00073 0.00019 1.95080 A10 1.87669 0.00001 -0.00018 0.00031 0.00012 1.87682 A11 1.90793 0.00002 -0.00036 0.00076 0.00040 1.90833 A12 1.89622 -0.00002 0.00019 -0.00008 0.00010 1.89632 A13 1.90545 0.00004 -0.00018 0.00052 0.00034 1.90579 A14 1.95183 0.00009 0.00070 -0.00023 0.00047 1.95230 A15 1.89335 -0.00007 -0.00002 -0.00014 -0.00016 1.89319 A16 1.92512 -0.00008 0.00016 -0.00088 -0.00072 1.92440 A17 1.88253 0.00003 -0.00019 0.00040 0.00021 1.88273 A18 1.90400 -0.00001 -0.00052 0.00038 -0.00014 1.90387 A19 2.01275 -0.00008 -0.00025 -0.00009 -0.00034 2.01241 A20 2.18213 0.00001 0.00031 -0.00034 -0.00002 2.18211 A21 2.08827 0.00007 -0.00007 0.00045 0.00039 2.08866 A22 2.12650 0.00001 0.00014 -0.00007 0.00007 2.12657 A23 2.12570 -0.00003 0.00035 -0.00051 -0.00016 2.12554 A24 2.03098 0.00001 -0.00050 0.00058 0.00009 2.03107 D1 -0.00749 -0.00006 0.00068 -0.00025 0.00043 -0.00706 D2 -3.12813 -0.00020 -0.00263 -0.00182 -0.00445 -3.13258 D3 3.13074 0.00021 0.00364 0.00310 0.00673 3.13748 D4 0.01011 0.00008 0.00032 0.00153 0.00185 0.01196 D5 -0.00032 0.00002 -0.00993 -0.00162 -0.01155 -0.01187 D6 -2.05902 0.00005 -0.01025 -0.00097 -0.01122 -2.07024 D7 2.11968 0.00003 -0.01076 -0.00059 -0.01135 2.10833 D8 -3.12177 -0.00011 -0.01310 -0.00314 -0.01625 -3.13802 D9 1.10271 -0.00008 -0.01343 -0.00249 -0.01591 1.08680 D10 -1.00178 -0.00010 -0.01393 -0.00211 -0.01604 -1.01782 D11 -0.95263 0.00003 0.00131 -0.00558 -0.00428 -0.95690 D12 1.18270 0.00002 0.00186 -0.00649 -0.00463 1.17807 D13 -2.99984 0.00002 0.00164 -0.00626 -0.00462 -3.00446 D14 1.17199 -0.00002 0.00068 -0.00534 -0.00466 1.16733 D15 -2.97587 -0.00003 0.00124 -0.00626 -0.00502 -2.98089 D16 -0.87523 -0.00003 0.00102 -0.00603 -0.00501 -0.88023 D17 -3.06796 0.00000 0.00037 -0.00460 -0.00423 -3.07219 D18 -0.93263 -0.00001 0.00092 -0.00551 -0.00459 -0.93722 D19 1.16801 -0.00001 0.00071 -0.00528 -0.00458 1.16343 D20 1.09036 0.00002 -0.00709 0.00459 -0.00250 1.08787 D21 -2.04135 -0.00009 -0.01040 0.00252 -0.00789 -2.04923 D22 -3.06878 0.00007 -0.00672 0.00447 -0.00224 -3.07102 D23 0.08270 -0.00003 -0.01003 0.00240 -0.00763 0.07506 D24 -1.00405 0.00006 -0.00716 0.00466 -0.00250 -1.00655 D25 2.14743 -0.00005 -0.01048 0.00259 -0.00789 2.13954 D26 3.13442 0.00016 0.00369 0.00180 0.00549 3.13991 D27 -0.00893 0.00005 0.00178 0.00256 0.00434 -0.00459 D28 0.00310 0.00005 0.00024 -0.00035 -0.00011 0.00299 D29 -3.14024 -0.00006 -0.00167 0.00041 -0.00126 -3.14150 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.039445 0.001800 NO RMS Displacement 0.008182 0.001200 NO Predicted change in Energy=-4.381250D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.830433 0.316296 2.472729 2 1 0 1.834243 0.227415 2.842623 3 1 0 0.148276 0.883004 3.079962 4 6 0 0.457203 -0.241114 1.340240 5 1 0 1.168097 -0.797878 0.756746 6 6 0 -0.931039 -0.146884 0.757630 7 1 0 -1.566182 0.434416 1.416823 8 1 0 -1.363678 -1.141088 0.678739 9 6 0 -0.921031 0.503857 -0.652734 10 1 0 -0.427666 1.467061 -0.597172 11 6 0 -0.238318 -0.375022 -1.672284 12 1 0 -0.705495 -1.330546 -1.842992 13 6 0 0.853878 -0.056000 -2.334508 14 1 0 1.298068 -0.722693 -3.049015 15 1 0 1.347630 0.887431 -2.190806 16 1 0 -1.949221 0.673086 -0.961147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073478 0.000000 3 H 1.074816 1.824449 0.000000 4 C 1.316259 2.091151 2.094209 0.000000 5 H 2.073644 2.417821 3.043474 1.075091 0.000000 6 C 2.501776 3.483400 2.760220 1.508485 2.197764 7 H 2.621575 3.693054 2.430356 2.134547 3.070917 8 H 3.186926 4.096571 3.485517 2.136152 2.556122 9 C 3.587663 4.459313 3.901306 2.535045 2.836478 10 H 3.511605 4.299436 3.767512 2.730278 3.083749 11 C 4.336045 5.004281 4.931118 3.094670 2.838486 12 H 4.867917 5.552702 5.464815 3.559732 3.248495 13 C 4.821689 5.276753 5.540405 3.700728 3.194522 14 H 5.638071 5.991793 6.439305 4.494945 3.808722 15 H 4.726759 5.099786 5.405503 3.812448 3.400083 16 H 4.432300 5.383483 4.557864 3.452972 3.851307 6 7 8 9 10 6 C 0.000000 7 H 1.084367 0.000000 8 H 1.087126 1.751568 0.000000 9 C 1.553284 2.168895 2.162082 0.000000 10 H 2.166493 2.533525 3.050657 1.083632 0.000000 11 C 2.537005 3.458467 2.716726 1.509307 2.141258 12 H 2.866211 3.805557 2.613087 2.197318 3.075039 13 C 3.571485 4.491066 3.895462 2.508407 2.642046 14 H 4.448710 5.430150 4.599575 3.488694 3.712777 15 H 3.867224 4.659453 4.438510 2.767602 2.455060 16 H 2.159454 2.420417 2.514620 1.086707 1.754424 11 12 13 14 15 11 C 0.000000 12 H 1.077229 0.000000 13 C 1.316514 2.073089 0.000000 14 H 2.092067 2.416245 1.073455 0.000000 15 H 2.092340 3.042321 1.074478 1.825234 0.000000 16 H 2.128716 2.517746 3.205472 4.105152 3.525228 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 2.536432 -0.684991 -0.182287 2 1 0 2.952966 -1.672664 -0.124360 3 1 0 3.141326 0.058471 -0.668699 4 6 0 1.352342 -0.401726 0.317944 5 1 0 0.773274 -1.172078 0.794452 6 6 0 0.703644 0.958992 0.261667 7 1 0 1.363760 1.659012 -0.238402 8 1 0 0.538424 1.328278 1.270713 9 6 0 -0.659727 0.917017 -0.481400 10 1 0 -0.516494 0.484211 -1.464467 11 6 0 -1.695417 0.134258 0.288434 12 1 0 -1.951508 0.535682 1.254714 13 6 0 -2.276645 -0.968952 -0.133832 14 1 0 -3.007534 -1.486326 0.458140 15 1 0 -2.046819 -1.398923 -1.091333 16 1 0 -1.011164 1.936753 -0.613922 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0026230 1.9308270 1.6600641 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6672182251 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) = -231.692660747 A.U. after 9 cycles Convg = 0.7404D-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 0.000015783 -0.000068172 0.000102890 2 1 0.000011358 0.000027681 -0.000004690 3 1 0.000017618 0.000047542 -0.000040105 4 6 -0.000054378 -0.000040220 -0.000016497 5 1 0.000013017 0.000064421 -0.000009621 6 6 0.000055576 0.000017862 0.000009125 7 1 -0.000014183 0.000011838 -0.000037043 8 1 -0.000038932 -0.000017646 -0.000034710 9 6 0.000096692 -0.000035758 0.000060558 10 1 -0.000008964 0.000004771 0.000029598 11 6 -0.000056562 0.000087514 -0.000128877 12 1 -0.000005121 -0.000026189 0.000007225 13 6 -0.000012549 -0.000034181 0.000064848 14 1 0.000001122 -0.000005303 0.000009301 15 1 -0.000019804 -0.000001392 -0.000006875 16 1 -0.000000672 -0.000032769 -0.000005127 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128877 RMS 0.000043004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077637 RMS 0.000027962 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= -3.20D-06 DEPred=-4.38D-06 R= 7.31D-01 SS= 1.41D+00 RLast= 4.10D-02 DXNew= 2.4000D+00 1.2291D-01 Trust test= 7.31D-01 RLast= 4.10D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00204 0.00246 0.00290 0.01276 0.01721 Eigenvalues --- 0.02674 0.02693 0.02805 0.03854 0.04069 Eigenvalues --- 0.04630 0.05292 0.05378 0.09031 0.09620 Eigenvalues --- 0.12468 0.13002 0.14641 0.15861 0.15983 Eigenvalues --- 0.16000 0.16008 0.16051 0.20454 0.21634 Eigenvalues --- 0.22049 0.22604 0.27507 0.28545 0.29611 Eigenvalues --- 0.36830 0.37169 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37279 0.37303 0.37455 Eigenvalues --- 0.54247 0.61216 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.76711971D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.65247 0.28912 0.05194 0.00034 0.00613 Iteration 1 RMS(Cart)= 0.00264995 RMS(Int)= 0.00000299 Iteration 2 RMS(Cart)= 0.00000443 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02858 0.00001 0.00001 0.00000 0.00001 2.02859 R2 2.03111 -0.00001 0.00006 -0.00008 -0.00002 2.03109 R3 2.48737 0.00007 0.00006 0.00004 0.00010 2.48747 R4 2.03163 -0.00002 0.00002 -0.00005 -0.00003 2.03159 R5 2.85062 0.00001 0.00021 -0.00026 -0.00005 2.85058 R6 2.04916 -0.00001 -0.00002 0.00000 -0.00002 2.04914 R7 2.05437 0.00003 0.00000 0.00007 0.00007 2.05444 R8 2.93528 -0.00005 -0.00012 0.00002 -0.00010 2.93518 R9 2.04777 0.00000 0.00004 -0.00004 0.00000 2.04777 R10 2.85218 -0.00002 0.00004 -0.00015 -0.00010 2.85207 R11 2.05358 0.00000 0.00006 -0.00008 -0.00002 2.05356 R12 2.03567 0.00002 0.00006 0.00000 0.00005 2.03572 R13 2.48785 -0.00007 -0.00010 0.00005 -0.00005 2.48780 R14 2.02854 0.00000 0.00001 -0.00001 0.00000 2.02853 R15 2.03047 -0.00001 0.00006 -0.00008 -0.00002 2.03045 A1 2.02914 0.00000 -0.00024 0.00021 -0.00003 2.02912 A2 2.12534 0.00002 0.00014 -0.00008 0.00006 2.12540 A3 2.12870 -0.00001 0.00010 -0.00013 -0.00003 2.12866 A4 2.09298 -0.00003 -0.00020 0.00013 -0.00007 2.09292 A5 2.17341 0.00002 0.00021 -0.00012 0.00009 2.17350 A6 2.01669 0.00000 -0.00003 -0.00001 -0.00004 2.01665 A7 1.91531 0.00000 0.00022 -0.00024 -0.00001 1.91529 A8 1.91468 0.00004 0.00035 0.00001 0.00037 1.91504 A9 1.95080 0.00002 -0.00023 0.00032 0.00009 1.95089 A10 1.87682 0.00001 -0.00011 0.00011 0.00000 1.87682 A11 1.90833 -0.00003 -0.00026 -0.00006 -0.00032 1.90801 A12 1.89632 -0.00004 0.00003 -0.00015 -0.00013 1.89620 A13 1.90579 -0.00005 -0.00015 0.00012 -0.00003 1.90576 A14 1.95230 0.00008 0.00003 0.00018 0.00020 1.95250 A15 1.89319 -0.00002 0.00003 -0.00027 -0.00024 1.89295 A16 1.92440 0.00002 0.00036 0.00002 0.00038 1.92478 A17 1.88273 0.00002 -0.00015 0.00020 0.00005 1.88278 A18 1.90387 -0.00006 -0.00012 -0.00026 -0.00038 1.90349 A19 2.01241 0.00000 0.00001 -0.00008 -0.00006 2.01234 A20 2.18211 0.00000 0.00014 -0.00011 0.00003 2.18215 A21 2.08866 0.00000 -0.00016 0.00018 0.00003 2.08868 A22 2.12657 0.00000 0.00003 -0.00002 0.00001 2.12658 A23 2.12554 -0.00001 0.00017 -0.00020 -0.00003 2.12551 A24 2.03107 0.00001 -0.00020 0.00022 0.00002 2.03109 D1 -0.00706 0.00001 0.00003 -0.00019 -0.00016 -0.00722 D2 -3.13258 0.00004 0.00049 0.00037 0.00086 -3.13172 D3 3.13748 -0.00007 -0.00115 -0.00056 -0.00172 3.13576 D4 0.01196 -0.00004 -0.00069 0.00000 -0.00070 0.01126 D5 -0.01187 0.00001 0.00257 -0.00213 0.00043 -0.01144 D6 -2.07024 -0.00002 0.00236 -0.00213 0.00023 -2.07001 D7 2.10833 -0.00002 0.00224 -0.00216 0.00008 2.10841 D8 -3.13802 0.00004 0.00301 -0.00160 0.00141 -3.13661 D9 1.08680 0.00000 0.00280 -0.00159 0.00121 1.08801 D10 -1.01782 0.00001 0.00268 -0.00162 0.00106 -1.01676 D11 -0.95690 0.00001 0.00232 0.00090 0.00321 -0.95369 D12 1.17807 0.00005 0.00268 0.00113 0.00381 1.18187 D13 -3.00446 0.00002 0.00257 0.00074 0.00330 -3.00116 D14 1.16733 0.00000 0.00227 0.00077 0.00304 1.17036 D15 -2.98089 0.00005 0.00263 0.00100 0.00363 -2.97726 D16 -0.88023 0.00001 0.00252 0.00061 0.00313 -0.87711 D17 -3.07219 -0.00003 0.00200 0.00078 0.00278 -3.06941 D18 -0.93722 0.00002 0.00237 0.00101 0.00338 -0.93384 D19 1.16343 -0.00002 0.00226 0.00062 0.00287 1.16631 D20 1.08787 -0.00001 0.00036 0.00099 0.00134 1.08921 D21 -2.04923 0.00002 0.00125 0.00124 0.00249 -2.04674 D22 -3.07102 -0.00001 0.00043 0.00128 0.00171 -3.06931 D23 0.07506 0.00002 0.00133 0.00153 0.00286 0.07792 D24 -1.00655 0.00000 0.00039 0.00138 0.00176 -1.00478 D25 2.13954 0.00002 0.00128 0.00163 0.00291 2.14245 D26 3.13991 -0.00002 -0.00083 0.00013 -0.00070 3.13920 D27 -0.00459 -0.00003 -0.00115 0.00014 -0.00102 -0.00560 D28 0.00299 0.00001 0.00010 0.00040 0.00049 0.00348 D29 -3.14150 0.00000 -0.00022 0.00040 0.00018 -3.14133 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.007817 0.001800 NO RMS Displacement 0.002651 0.001200 NO Predicted change in Energy=-5.227045D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829611 0.316767 2.474059 2 1 0 1.833547 0.230036 2.844140 3 1 0 0.146172 0.882064 3.081147 4 6 0 0.458093 -0.240125 1.340691 5 1 0 1.170650 -0.794117 0.756621 6 6 0 -0.929904 -0.147918 0.757237 7 1 0 -1.566471 0.431838 1.416400 8 1 0 -1.361032 -1.142715 0.677052 9 6 0 -0.920295 0.504197 -0.652436 10 1 0 -0.425912 1.466845 -0.596253 11 6 0 -0.240037 -0.374474 -1.673724 12 1 0 -0.709631 -1.328570 -1.845951 13 6 0 0.853392 -0.057461 -2.334823 14 1 0 1.296055 -0.724199 -3.050232 15 1 0 1.349580 0.884420 -2.189449 16 1 0 -1.948616 0.674753 -0.959645 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073485 0.000000 3 H 1.074805 1.824431 0.000000 4 C 1.316312 2.091241 2.094228 0.000000 5 H 2.073636 2.417863 3.043446 1.075074 0.000000 6 C 2.501860 3.483486 2.760319 1.508461 2.197704 7 H 2.621658 3.693141 2.430480 2.134508 3.070848 8 H 3.187199 4.097079 3.485838 2.136422 2.556808 9 C 3.587795 4.459244 3.901253 2.535058 2.836038 10 H 3.510817 4.297809 3.767296 2.728912 3.080784 11 C 4.338901 5.007622 4.933239 3.097116 2.841252 12 H 4.872257 5.558234 5.467687 3.564124 3.254916 13 C 4.823479 5.278732 5.542165 3.701220 3.193797 14 H 5.640831 5.995256 6.441749 4.496300 3.809559 15 H 4.726616 5.098967 5.406235 3.810674 3.395413 16 H 4.431368 5.382501 4.556217 3.452650 3.851359 6 7 8 9 10 6 C 0.000000 7 H 1.084358 0.000000 8 H 1.087162 1.751587 0.000000 9 C 1.553231 2.168609 2.161968 0.000000 10 H 2.166426 2.534342 3.050501 1.083633 0.000000 11 C 2.537088 3.458097 2.715321 1.509252 2.141482 12 H 2.866888 3.804753 2.612357 2.197246 3.075156 13 C 3.570597 4.490749 3.892665 2.508356 2.642490 14 H 4.447900 5.429667 4.596511 3.488637 3.713201 15 H 3.865841 4.659435 4.435484 2.767545 2.455578 16 H 2.159223 2.418808 2.515397 1.086697 1.754448 11 12 13 14 15 11 C 0.000000 12 H 1.077256 0.000000 13 C 1.316487 2.073103 0.000000 14 H 2.092047 2.416264 1.073453 0.000000 15 H 2.092288 3.042312 1.074465 1.825232 0.000000 16 H 2.128385 2.516728 3.206010 4.105546 3.526255 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 2.538001 -0.683466 -0.181585 2 1 0 2.955114 -1.671003 -0.125389 3 1 0 3.142558 0.061219 -0.666519 4 6 0 1.352911 -0.402110 0.317496 5 1 0 0.773581 -1.174019 0.791115 6 6 0 0.702907 0.958012 0.262581 7 1 0 1.362801 1.659408 -0.235832 8 1 0 0.535994 1.325915 1.271892 9 6 0 -0.659441 0.915984 -0.482246 10 1 0 -0.515114 0.481941 -1.464609 11 6 0 -1.697034 0.135522 0.287249 12 1 0 -1.955119 0.539550 1.251943 13 6 0 -2.276759 -0.969248 -0.132915 14 1 0 -3.008697 -1.485188 0.459010 15 1 0 -2.044790 -1.401844 -1.088701 16 1 0 -1.009831 1.935858 -0.616393 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0098929 1.9295231 1.6593234 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6577956742 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) = -231.692661196 A.U. after 8 cycles Convg = 0.9980D-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 0.000011078 0.000001304 -0.000008799 2 1 -0.000000851 -0.000000889 -0.000001682 3 1 -0.000006511 -0.000007980 0.000000539 4 6 -0.000006836 0.000008022 -0.000014723 5 1 0.000008357 -0.000004072 0.000001561 6 6 0.000009112 0.000008601 0.000030943 7 1 -0.000009774 0.000001026 -0.000004018 8 1 -0.000007575 0.000000585 -0.000003045 9 6 0.000007185 -0.000009193 -0.000009602 10 1 -0.000004309 -0.000003401 0.000004064 11 6 0.000030466 0.000013487 -0.000003344 12 1 -0.000005938 0.000003566 -0.000005635 13 6 -0.000007175 -0.000014328 0.000007486 14 1 0.000000938 -0.000003125 0.000005276 15 1 -0.000006986 0.000004027 -0.000000583 16 1 -0.000011181 0.000002370 0.000001562 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030943 RMS 0.000009185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034721 RMS 0.000007732 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= -4.49D-07 DEPred=-5.23D-07 R= 8.58D-01 Trust test= 8.58D-01 RLast= 1.17D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00209 0.00235 0.00337 0.01273 0.01715 Eigenvalues --- 0.02675 0.02715 0.02839 0.03917 0.04348 Eigenvalues --- 0.04707 0.05281 0.05389 0.09023 0.09418 Eigenvalues --- 0.12396 0.13035 0.14579 0.15862 0.15938 Eigenvalues --- 0.16000 0.16007 0.16044 0.20472 0.21626 Eigenvalues --- 0.22050 0.23750 0.27537 0.28562 0.29570 Eigenvalues --- 0.36818 0.37142 0.37223 0.37230 0.37230 Eigenvalues --- 0.37231 0.37237 0.37278 0.37407 0.37442 Eigenvalues --- 0.54143 0.61246 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.19557219D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70659 0.19480 0.08532 0.01392 -0.00063 Iteration 1 RMS(Cart)= 0.00082397 RMS(Int)= 0.00000032 Iteration 2 RMS(Cart)= 0.00000031 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R2 2.03109 0.00000 0.00002 -0.00002 0.00000 2.03109 R3 2.48747 -0.00001 -0.00001 -0.00001 -0.00002 2.48745 R4 2.03159 0.00001 0.00001 0.00000 0.00001 2.03161 R5 2.85058 0.00000 0.00007 -0.00009 -0.00002 2.85056 R6 2.04914 0.00000 0.00000 0.00001 0.00001 2.04915 R7 2.05444 0.00000 -0.00002 0.00004 0.00002 2.05446 R8 2.93518 0.00000 0.00002 -0.00002 0.00000 2.93518 R9 2.04777 0.00000 0.00001 -0.00001 0.00000 2.04777 R10 2.85207 0.00000 0.00003 -0.00005 -0.00002 2.85205 R11 2.05356 0.00001 0.00002 0.00000 0.00002 2.05358 R12 2.03572 0.00000 0.00000 0.00001 0.00000 2.03572 R13 2.48780 -0.00002 -0.00001 -0.00003 -0.00004 2.48776 R14 2.02853 0.00000 0.00000 -0.00001 0.00000 2.02853 R15 2.03045 0.00000 0.00002 -0.00002 0.00000 2.03045 A1 2.02912 0.00000 -0.00005 0.00006 0.00001 2.02913 A2 2.12540 0.00000 0.00001 0.00000 0.00001 2.12541 A3 2.12866 -0.00001 0.00004 -0.00006 -0.00002 2.12864 A4 2.09292 -0.00001 -0.00003 0.00000 -0.00003 2.09288 A5 2.17350 0.00000 0.00004 -0.00001 0.00004 2.17354 A6 2.01665 0.00000 -0.00002 0.00001 -0.00001 2.01665 A7 1.91529 0.00002 0.00007 0.00007 0.00014 1.91543 A8 1.91504 0.00001 -0.00003 0.00006 0.00003 1.91508 A9 1.95089 -0.00003 -0.00008 -0.00002 -0.00009 1.95080 A10 1.87682 -0.00001 -0.00003 0.00001 -0.00001 1.87680 A11 1.90801 0.00001 0.00002 -0.00002 0.00001 1.90802 A12 1.89620 0.00000 0.00004 -0.00011 -0.00007 1.89613 A13 1.90576 0.00000 -0.00002 -0.00004 -0.00006 1.90570 A14 1.95250 -0.00002 -0.00008 0.00002 -0.00005 1.95245 A15 1.89295 0.00000 0.00007 -0.00006 0.00001 1.89296 A16 1.92478 0.00000 0.00000 0.00002 0.00002 1.92480 A17 1.88278 0.00000 -0.00006 0.00006 0.00001 1.88279 A18 1.90349 0.00001 0.00009 0.00000 0.00008 1.90357 A19 2.01234 0.00000 0.00002 -0.00006 -0.00003 2.01231 A20 2.18215 0.00001 0.00003 0.00001 0.00004 2.18219 A21 2.08868 0.00000 -0.00005 0.00005 0.00000 2.08868 A22 2.12658 0.00000 0.00000 0.00000 0.00001 2.12659 A23 2.12551 -0.00001 0.00005 -0.00007 -0.00003 2.12548 A24 2.03109 0.00001 -0.00005 0.00007 0.00002 2.03111 D1 -0.00722 0.00000 0.00003 -0.00003 0.00001 -0.00721 D2 -3.13172 0.00000 -0.00014 0.00006 -0.00008 -3.13180 D3 3.13576 0.00001 0.00012 0.00002 0.00014 3.13590 D4 0.01126 0.00001 -0.00006 0.00011 0.00005 0.01131 D5 -0.01144 0.00001 0.00129 -0.00036 0.00093 -0.01051 D6 -2.07001 0.00000 0.00130 -0.00045 0.00085 -2.06916 D7 2.10841 0.00001 0.00132 -0.00034 0.00097 2.10938 D8 -3.13661 0.00001 0.00112 -0.00028 0.00084 -3.13576 D9 1.08801 -0.00001 0.00113 -0.00037 0.00076 1.08877 D10 -1.01676 0.00001 0.00115 -0.00026 0.00088 -1.01587 D11 -0.95369 -0.00001 -0.00018 -0.00038 -0.00056 -0.95425 D12 1.18187 -0.00001 -0.00025 -0.00037 -0.00062 1.18126 D13 -3.00116 0.00000 -0.00014 -0.00040 -0.00054 -3.00170 D14 1.17036 0.00000 -0.00013 -0.00032 -0.00044 1.16992 D15 -2.97726 0.00000 -0.00020 -0.00031 -0.00050 -2.97776 D16 -0.87711 0.00000 -0.00009 -0.00034 -0.00042 -0.87753 D17 -3.06941 0.00000 -0.00012 -0.00037 -0.00050 -3.06990 D18 -0.93384 -0.00001 -0.00019 -0.00036 -0.00055 -0.93440 D19 1.16631 0.00000 -0.00008 -0.00039 -0.00048 1.16583 D20 1.08921 0.00001 0.00032 0.00080 0.00113 1.09033 D21 -2.04674 0.00001 0.00032 0.00095 0.00127 -2.04547 D22 -3.06931 0.00000 0.00024 0.00079 0.00102 -3.06829 D23 0.07792 0.00000 0.00024 0.00093 0.00116 0.07909 D24 -1.00478 0.00000 0.00022 0.00087 0.00109 -1.00369 D25 2.14245 0.00001 0.00022 0.00101 0.00123 2.14369 D26 3.13920 -0.00001 -0.00013 -0.00009 -0.00022 3.13899 D27 -0.00560 -0.00001 -0.00013 -0.00016 -0.00030 -0.00590 D28 0.00348 0.00000 -0.00013 0.00006 -0.00007 0.00341 D29 -3.14133 0.00000 -0.00013 -0.00002 -0.00015 -3.14147 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.002466 0.001800 NO RMS Displacement 0.000824 0.001200 YES Predicted change in Energy=-3.911777D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829941 0.316543 2.473709 2 1 0 1.834023 0.229842 2.843402 3 1 0 0.146513 0.881168 3.081435 4 6 0 0.458182 -0.239717 1.340119 5 1 0 1.170709 -0.793156 0.755476 6 6 0 -0.930037 -0.147616 0.757210 7 1 0 -1.566448 0.432267 1.416421 8 1 0 -1.361210 -1.142427 0.677312 9 6 0 -0.920837 0.504172 -0.652618 10 1 0 -0.426865 1.467040 -0.596639 11 6 0 -0.240199 -0.374454 -1.673677 12 1 0 -0.709980 -1.328374 -1.846384 13 6 0 0.853793 -0.057711 -2.333932 14 1 0 1.296791 -0.724513 -3.049073 15 1 0 1.350091 0.884049 -2.188144 16 1 0 -1.949265 0.674227 -0.959783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073485 0.000000 3 H 1.074805 1.824438 0.000000 4 C 1.316303 2.091239 2.094207 0.000000 5 H 2.073614 2.417838 3.043423 1.075079 0.000000 6 C 2.501866 3.483489 2.760323 1.508449 2.197694 7 H 2.621818 3.693298 2.430642 2.134599 3.070918 8 H 3.186970 4.096899 3.485395 2.136442 2.557091 9 C 3.588084 4.459447 3.901861 2.534969 2.835551 10 H 3.511444 4.298390 3.768321 2.728986 3.080412 11 C 4.338604 5.007152 4.933277 3.096588 2.840203 12 H 4.872403 5.558244 5.468003 3.564208 3.254708 13 C 4.822244 5.277151 5.541474 3.699768 3.191513 14 H 5.639403 5.993385 6.440845 4.494808 3.807256 15 H 4.724985 5.096923 5.405281 3.808804 3.392652 16 H 4.431793 5.382840 4.557034 3.452629 3.850917 6 7 8 9 10 6 C 0.000000 7 H 1.084363 0.000000 8 H 1.087171 1.751590 0.000000 9 C 1.553232 2.168619 2.161927 0.000000 10 H 2.166380 2.534130 3.050453 1.083631 0.000000 11 C 2.537034 3.458097 2.715436 1.509242 2.141484 12 H 2.867284 3.805166 2.612990 2.197217 3.075118 13 C 3.570055 4.490300 3.892356 2.508354 2.642562 14 H 4.447400 5.429265 4.596256 3.488629 3.713263 15 H 3.865026 4.658668 4.434928 2.767536 2.455674 16 H 2.159240 2.418974 2.515178 1.086708 1.754459 11 12 13 14 15 11 C 0.000000 12 H 1.077258 0.000000 13 C 1.316466 2.073083 0.000000 14 H 2.092031 2.416245 1.073452 0.000000 15 H 2.092255 3.042287 1.074466 1.825243 0.000000 16 H 2.128446 2.516407 3.206424 4.105909 3.526847 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 2.537756 -0.683537 -0.181323 2 1 0 2.954590 -1.671203 -0.125323 3 1 0 3.142862 0.061269 -0.665387 4 6 0 1.352413 -0.402118 0.317095 5 1 0 0.772594 -1.174129 0.789964 6 6 0 0.702796 0.958189 0.262511 7 1 0 1.362714 1.659587 -0.235879 8 1 0 0.536063 1.325971 1.271906 9 6 0 -0.659698 0.916521 -0.482072 10 1 0 -0.515474 0.483063 -1.464706 11 6 0 -1.697007 0.135464 0.287181 12 1 0 -1.955672 0.539482 1.251725 13 6 0 -2.275738 -0.969833 -0.132905 14 1 0 -3.007380 -1.486268 0.458953 15 1 0 -2.043253 -1.402348 -1.088602 16 1 0 -1.010177 1.936461 -0.615570 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0071452 1.9303462 1.6596471 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6658603003 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) = -231.692661223 A.U. after 8 cycles Convg = 0.3793D-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 0.000003212 0.000003060 0.000006648 2 1 -0.000000547 0.000000491 -0.000002774 3 1 -0.000002159 -0.000000605 -0.000000107 4 6 -0.000002163 -0.000004885 -0.000004482 5 1 -0.000000571 0.000000116 0.000003457 6 6 0.000002486 -0.000008053 0.000008954 7 1 0.000001030 -0.000000582 -0.000000958 8 1 0.000000420 0.000001000 0.000002477 9 6 -0.000002504 0.000012196 -0.000009378 10 1 -0.000000904 -0.000000446 -0.000000403 11 6 -0.000005582 -0.000007833 0.000005256 12 1 0.000000076 0.000000950 -0.000001487 13 6 0.000007127 0.000003323 -0.000011506 14 1 -0.000000071 -0.000001333 0.000002411 15 1 -0.000000762 0.000001232 0.000001620 16 1 0.000000910 0.000001370 0.000000272 ------------------------------------------------------------------- Cartesian Forces: Max 0.000012196 RMS 0.000004271 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000015954 RMS 0.000002909 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= -2.76D-08 DEPred=-3.91D-08 R= 7.07D-01 Trust test= 7.07D-01 RLast= 3.90D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00215 0.00259 0.00361 0.01288 0.01729 Eigenvalues --- 0.02660 0.02673 0.02844 0.03918 0.04358 Eigenvalues --- 0.04801 0.05281 0.05403 0.09040 0.09509 Eigenvalues --- 0.12439 0.13051 0.14459 0.15821 0.15902 Eigenvalues --- 0.16000 0.16010 0.16035 0.20724 0.21896 Eigenvalues --- 0.22129 0.24095 0.27391 0.28532 0.30558 Eigenvalues --- 0.36844 0.37172 0.37205 0.37228 0.37230 Eigenvalues --- 0.37232 0.37251 0.37279 0.37421 0.37458 Eigenvalues --- 0.54357 0.61698 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.19961777D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81522 0.16056 0.01773 0.00594 0.00055 Iteration 1 RMS(Cart)= 0.00013048 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 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R2 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R3 2.48745 0.00000 0.00000 0.00001 0.00001 2.48746 R4 2.03161 0.00000 0.00000 0.00000 0.00000 2.03160 R5 2.85056 0.00000 0.00001 -0.00001 0.00000 2.85056 R6 2.04915 0.00000 0.00000 0.00000 0.00000 2.04915 R7 2.05446 0.00000 -0.00001 0.00000 0.00000 2.05445 R8 2.93518 0.00002 0.00000 0.00004 0.00004 2.93522 R9 2.04777 0.00000 0.00000 0.00000 0.00000 2.04776 R10 2.85205 0.00000 0.00001 0.00001 0.00002 2.85207 R11 2.05358 0.00000 0.00000 0.00000 0.00000 2.05358 R12 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R13 2.48776 0.00001 0.00001 0.00001 0.00002 2.48778 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 A1 2.02913 0.00000 0.00000 0.00002 0.00002 2.02915 A2 2.12541 0.00000 0.00000 -0.00001 -0.00001 2.12541 A3 2.12864 0.00000 0.00001 -0.00002 -0.00001 2.12863 A4 2.09288 0.00000 0.00000 -0.00001 -0.00001 2.09288 A5 2.17354 0.00000 -0.00001 -0.00001 -0.00002 2.17352 A6 2.01665 0.00000 0.00000 0.00002 0.00002 2.01667 A7 1.91543 0.00000 -0.00002 0.00001 -0.00002 1.91541 A8 1.91508 0.00000 -0.00001 0.00002 0.00000 1.91508 A9 1.95080 0.00001 0.00001 0.00001 0.00002 1.95082 A10 1.87680 0.00000 0.00000 -0.00001 -0.00001 1.87679 A11 1.90802 0.00000 0.00000 -0.00002 -0.00002 1.90800 A12 1.89613 0.00000 0.00002 0.00001 0.00002 1.89615 A13 1.90570 0.00000 0.00001 -0.00001 0.00000 1.90571 A14 1.95245 0.00000 0.00000 0.00000 0.00000 1.95245 A15 1.89296 0.00000 0.00000 -0.00001 0.00000 1.89296 A16 1.92480 0.00000 -0.00001 0.00001 0.00000 1.92480 A17 1.88279 0.00000 0.00000 0.00000 -0.00001 1.88278 A18 1.90357 0.00000 -0.00001 0.00001 0.00000 1.90357 A19 2.01231 0.00000 0.00001 0.00000 0.00001 2.01232 A20 2.18219 0.00000 -0.00001 0.00000 -0.00001 2.18218 A21 2.08868 0.00000 0.00000 0.00000 0.00000 2.08868 A22 2.12659 0.00000 0.00000 0.00000 0.00000 2.12658 A23 2.12548 0.00000 0.00001 -0.00002 -0.00001 2.12547 A24 2.03111 0.00000 -0.00001 0.00002 0.00002 2.03113 D1 -0.00721 0.00000 0.00000 0.00004 0.00004 -0.00717 D2 -3.13180 0.00000 0.00001 0.00005 0.00006 -3.13174 D3 3.13590 0.00000 -0.00002 0.00005 0.00004 3.13594 D4 0.01131 0.00000 -0.00001 0.00006 0.00006 0.01137 D5 -0.01051 0.00000 -0.00010 -0.00003 -0.00013 -0.01063 D6 -2.06916 0.00000 -0.00008 -0.00003 -0.00011 -2.06927 D7 2.10938 0.00000 -0.00010 -0.00005 -0.00015 2.10923 D8 -3.13576 0.00000 -0.00009 -0.00002 -0.00011 -3.13587 D9 1.08877 0.00000 -0.00007 -0.00002 -0.00009 1.08868 D10 -1.01587 0.00000 -0.00009 -0.00004 -0.00013 -1.01601 D11 -0.95425 0.00000 0.00007 0.00003 0.00010 -0.95415 D12 1.18126 0.00000 0.00007 0.00004 0.00011 1.18136 D13 -3.00170 0.00000 0.00006 0.00004 0.00011 -3.00159 D14 1.16992 0.00000 0.00005 0.00003 0.00008 1.16999 D15 -2.97776 0.00000 0.00005 0.00003 0.00008 -2.97768 D16 -0.87753 0.00000 0.00005 0.00004 0.00008 -0.87745 D17 -3.06990 0.00000 0.00006 0.00000 0.00006 -3.06984 D18 -0.93440 0.00000 0.00006 0.00001 0.00007 -0.93432 D19 1.16583 0.00000 0.00006 0.00001 0.00007 1.16591 D20 1.09033 0.00000 -0.00021 0.00008 -0.00013 1.09020 D21 -2.04547 0.00000 -0.00023 0.00004 -0.00020 -2.04567 D22 -3.06829 0.00000 -0.00020 0.00008 -0.00012 -3.06841 D23 0.07909 0.00000 -0.00022 0.00003 -0.00019 0.07890 D24 -1.00369 0.00000 -0.00021 0.00008 -0.00013 -1.00382 D25 2.14369 0.00000 -0.00024 0.00004 -0.00020 2.14349 D26 3.13899 0.00000 0.00003 -0.00006 -0.00003 3.13896 D27 -0.00590 0.00000 0.00005 -0.00001 0.00004 -0.00586 D28 0.00341 0.00000 0.00000 -0.00010 -0.00010 0.00331 D29 -3.14147 0.00000 0.00002 -0.00005 -0.00003 -3.14150 Item Value Threshold Converged? Maximum Force 0.000016 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000430 0.001800 YES RMS Displacement 0.000130 0.001200 YES Predicted change in Energy=-1.902911D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0735 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0844 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0872 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5532 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(9,11) 1.5092 -DE/DX = 0.0 ! ! R11 R(9,16) 1.0867 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0773 -DE/DX = 0.0 ! ! R13 R(11,13) 1.3165 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,15) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2606 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7772 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.9621 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.9134 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.5346 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5454 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.746 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.7258 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.7725 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.5327 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.3214 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.6403 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.1886 -DE/DX = 0.0 ! ! A14 A(6,9,11) 111.8669 -DE/DX = 0.0 ! ! A15 A(6,9,16) 108.4587 -DE/DX = 0.0 ! ! A16 A(10,9,11) 110.2829 -DE/DX = 0.0 ! ! A17 A(10,9,16) 107.8759 -DE/DX = 0.0 ! ! A18 A(11,9,16) 109.0666 -DE/DX = 0.0 ! ! A19 A(9,11,12) 115.2967 -DE/DX = 0.0 ! ! A20 A(9,11,13) 125.03 -DE/DX = 0.0 ! ! A21 A(12,11,13) 119.6724 -DE/DX = 0.0 ! ! A22 A(11,13,14) 121.8445 -DE/DX = 0.0 ! ! A23 A(11,13,15) 121.7813 -DE/DX = 0.0 ! ! A24 A(14,13,15) 116.374 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -0.4132 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -179.439 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 179.6741 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 0.6483 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -0.6019 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -118.554 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 120.8589 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -179.666 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 62.3819 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -58.2052 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -54.6745 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 67.6811 -DE/DX = 0.0 ! ! D13 D(4,6,9,16) -171.9846 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0314 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -170.6131 -DE/DX = 0.0 ! ! D16 D(7,6,9,16) -50.2788 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -175.8926 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -53.537 -DE/DX = 0.0 ! ! D19 D(8,6,9,16) 66.7973 -DE/DX = 0.0 ! ! D20 D(6,9,11,12) 62.4716 -DE/DX = 0.0 ! ! D21 D(6,9,11,13) -117.1969 -DE/DX = 0.0 ! ! D22 D(10,9,11,12) -175.8001 -DE/DX = 0.0 ! ! D23 D(10,9,11,13) 4.5314 -DE/DX = 0.0 ! ! D24 D(16,9,11,12) -57.5073 -DE/DX = 0.0 ! ! D25 D(16,9,11,13) 122.8242 -DE/DX = 0.0 ! ! D26 D(9,11,13,14) 179.8507 -DE/DX = 0.0 ! ! D27 D(9,11,13,15) -0.3381 -DE/DX = 0.0 ! ! D28 D(12,11,13,14) 0.1956 -DE/DX = 0.0 ! ! D29 D(12,11,13,15) -179.9931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.829941 0.316543 2.473709 2 1 0 1.834023 0.229842 2.843402 3 1 0 0.146513 0.881168 3.081435 4 6 0 0.458182 -0.239717 1.340119 5 1 0 1.170709 -0.793156 0.755476 6 6 0 -0.930037 -0.147616 0.757210 7 1 0 -1.566448 0.432267 1.416421 8 1 0 -1.361210 -1.142427 0.677312 9 6 0 -0.920837 0.504172 -0.652618 10 1 0 -0.426865 1.467040 -0.596639 11 6 0 -0.240199 -0.374454 -1.673677 12 1 0 -0.709980 -1.328374 -1.846384 13 6 0 0.853793 -0.057711 -2.333932 14 1 0 1.296791 -0.724513 -3.049073 15 1 0 1.350091 0.884049 -2.188144 16 1 0 -1.949265 0.674227 -0.959783 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073485 0.000000 3 H 1.074805 1.824438 0.000000 4 C 1.316303 2.091239 2.094207 0.000000 5 H 2.073614 2.417838 3.043423 1.075079 0.000000 6 C 2.501866 3.483489 2.760323 1.508449 2.197694 7 H 2.621818 3.693298 2.430642 2.134599 3.070918 8 H 3.186970 4.096899 3.485395 2.136442 2.557091 9 C 3.588084 4.459447 3.901861 2.534969 2.835551 10 H 3.511444 4.298390 3.768321 2.728986 3.080412 11 C 4.338604 5.007152 4.933277 3.096588 2.840203 12 H 4.872403 5.558244 5.468003 3.564208 3.254708 13 C 4.822244 5.277151 5.541474 3.699768 3.191513 14 H 5.639403 5.993385 6.440845 4.494808 3.807256 15 H 4.724985 5.096923 5.405281 3.808804 3.392652 16 H 4.431793 5.382840 4.557034 3.452629 3.850917 6 7 8 9 10 6 C 0.000000 7 H 1.084363 0.000000 8 H 1.087171 1.751590 0.000000 9 C 1.553232 2.168619 2.161927 0.000000 10 H 2.166380 2.534130 3.050453 1.083631 0.000000 11 C 2.537034 3.458097 2.715436 1.509242 2.141484 12 H 2.867284 3.805166 2.612990 2.197217 3.075118 13 C 3.570055 4.490300 3.892356 2.508354 2.642562 14 H 4.447400 5.429265 4.596256 3.488629 3.713263 15 H 3.865026 4.658668 4.434928 2.767536 2.455674 16 H 2.159240 2.418974 2.515178 1.086708 1.754459 11 12 13 14 15 11 C 0.000000 12 H 1.077258 0.000000 13 C 1.316466 2.073083 0.000000 14 H 2.092031 2.416245 1.073452 0.000000 15 H 2.092255 3.042287 1.074466 1.825243 0.000000 16 H 2.128446 2.516407 3.206424 4.105909 3.526847 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 2.537756 -0.683537 -0.181323 2 1 0 2.954590 -1.671203 -0.125323 3 1 0 3.142862 0.061269 -0.665387 4 6 0 1.352413 -0.402118 0.317095 5 1 0 0.772594 -1.174129 0.789964 6 6 0 0.702796 0.958189 0.262511 7 1 0 1.362714 1.659587 -0.235879 8 1 0 0.536063 1.325971 1.271906 9 6 0 -0.659698 0.916521 -0.482072 10 1 0 -0.515474 0.483063 -1.464706 11 6 0 -1.697007 0.135464 0.287181 12 1 0 -1.955672 0.539482 1.251725 13 6 0 -2.275738 -0.969833 -0.132905 14 1 0 -3.007380 -1.486268 0.458953 15 1 0 -2.043253 -1.402348 -1.088602 16 1 0 -1.010177 1.936461 -0.615570 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0071452 1.9303462 1.6596471 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54804 -0.52246 -0.50762 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86677 0.87430 0.94276 Alpha virt. eigenvalues -- 0.95009 0.96971 1.01304 1.02700 1.04079 Alpha virt. eigenvalues -- 1.08679 1.10366 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17225 1.19478 1.29576 1.31551 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40007 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53734 1.59664 1.63882 1.66026 Alpha virt. eigenvalues -- 1.73923 1.77062 2.01321 2.08158 2.33004 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195725 0.396778 0.399797 0.544573 -0.038967 -0.080356 2 H 0.396778 0.467846 -0.021973 -0.051773 -0.001941 0.002671 3 H 0.399797 -0.021973 0.472548 -0.054819 0.002189 -0.001840 4 C 0.544573 -0.051773 -0.054819 5.290718 0.394983 0.265657 5 H -0.038967 -0.001941 0.002189 0.394983 0.441871 -0.039533 6 C -0.080356 0.002671 -0.001840 0.265657 -0.039533 5.462632 7 H 0.001973 0.000058 0.002396 -0.050606 0.002173 0.393966 8 H 0.000663 -0.000066 0.000083 -0.048372 -0.000047 0.383745 9 C 0.000541 -0.000070 0.000012 -0.090471 -0.001728 0.248853 10 H 0.000862 -0.000011 0.000046 -0.000314 0.000339 -0.041345 11 C 0.000198 0.000001 -0.000001 -0.000173 0.004262 -0.091481 12 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.000039 13 C 0.000054 0.000000 0.000000 0.000109 0.001675 0.000614 14 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.000071 15 H 0.000004 0.000000 0.000000 0.000066 0.000050 0.000001 16 H -0.000026 0.000001 -0.000001 0.004086 0.000020 -0.044838 7 8 9 10 11 12 1 C 0.001973 0.000663 0.000541 0.000862 0.000198 0.000000 2 H 0.000058 -0.000066 -0.000070 -0.000011 0.000001 0.000000 3 H 0.002396 0.000083 0.000012 0.000046 -0.000001 0.000000 4 C -0.050606 -0.048372 -0.090471 -0.000314 -0.000173 0.000154 5 H 0.002173 -0.000047 -0.001728 0.000339 0.004262 0.000078 6 C 0.393966 0.383745 0.248853 -0.041345 -0.091481 0.000039 7 H 0.491664 -0.023283 -0.037508 -0.000745 0.003525 -0.000037 8 H -0.023283 0.514263 -0.048722 0.003158 -0.001454 0.001978 9 C -0.037508 -0.048722 5.455962 0.388731 0.270164 -0.040631 10 H -0.000745 0.003158 0.388731 0.489420 -0.048855 0.002209 11 C 0.003525 -0.001454 0.270164 -0.048855 5.288901 0.397757 12 H -0.000037 0.001978 -0.040631 0.002209 0.397757 0.460404 13 C -0.000048 0.000181 -0.078903 0.001849 0.541976 -0.041057 14 H 0.000001 0.000000 0.002579 0.000054 -0.051578 -0.002096 15 H 0.000000 0.000006 -0.001786 0.002247 -0.054378 0.002299 16 H -0.002192 -0.000458 0.386856 -0.021919 -0.048692 -0.000655 13 14 15 16 1 C 0.000054 0.000000 0.000004 -0.000026 2 H 0.000000 0.000000 0.000000 0.000001 3 H 0.000000 0.000000 0.000000 -0.000001 4 C 0.000109 0.000002 0.000066 0.004086 5 H 0.001675 0.000035 0.000050 0.000020 6 C 0.000614 -0.000071 0.000001 -0.044838 7 H -0.000048 0.000001 0.000000 -0.002192 8 H 0.000181 0.000000 0.000006 -0.000458 9 C -0.078903 0.002579 -0.001786 0.386856 10 H 0.001849 0.000054 0.002247 -0.021919 11 C 0.541976 -0.051578 -0.054378 -0.048692 12 H -0.041057 -0.002096 0.002299 -0.000655 13 C 5.195649 0.395994 0.399408 0.001061 14 H 0.395994 0.466345 -0.021370 -0.000063 15 H 0.399408 -0.021370 0.464953 0.000055 16 H 0.001061 -0.000063 0.000055 0.503823 Mulliken atomic charges: 1 1 C -0.421820 2 H 0.208479 3 H 0.201564 4 C -0.203819 5 H 0.234542 6 C -0.458713 7 H 0.218664 8 H 0.218325 9 C -0.453879 10 H 0.224274 11 C -0.210171 12 H 0.219560 13 C -0.418563 14 H 0.210167 15 H 0.208446 16 H 0.222944 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011777 4 C 0.030723 6 C -0.021724 9 C -0.006661 11 C 0.009388 13 C 0.000051 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0082 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1588 Y= 0.2969 Z= 0.0517 Tot= 0.3407 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0491 YY= -37.4375 ZZ= -39.2192 XY= 0.8901 XZ= -2.1011 YZ= 0.1635 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1472 YY= 1.4645 ZZ= -0.3173 XY= 0.8901 XZ= -2.1011 YZ= 0.1635 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7526 YYY= -0.4737 ZZZ= 0.0852 XYY= 0.1298 XXY= -4.9250 XXZ= -1.0519 XZZ= -4.0067 YZZ= 0.8155 YYZ= -0.1327 XYZ= -1.8092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.7767 YYYY= -212.9153 ZZZZ= -89.9978 XXXY= 11.2200 XXXZ= -30.2844 YYYX= -2.8051 YYYZ= -1.4220 ZZZX= -2.5789 ZZZY= 2.9706 XXYY= -148.5230 XXZZ= -145.8651 YYZZ= -50.9631 XXYZ= -1.2998 YYXZ= 0.0209 ZZXY= 3.3539 N-N= 2.176658603003D+02 E-N=-9.735485432157D+02 KE= 2.312811009026D+02 1|1|UNPC-CHWS-LAP79|FOpt|RHF|3-21G|C6H10|RR1210|23-Oct-2012|0||# opt h f/3-21g geom=connectivity||Gauche 3, low energy||0,1|C,0.8299408,0.316 5428317,2.4737086581|H,1.8340226981,0.2298416437,2.8434016317|H,0.1465 133121,0.8811683892,3.0814349623|C,0.4581821177,-0.2397173725,1.340119 3273|H,1.1707087412,-0.7931555301,0.7554759459|C,-0.9300372952,-0.1476 161081,0.7572099499|H,-1.5664482869,0.4322674769,1.4164206794|H,-1.361 2102644,-1.1424265432,0.6773117027|C,-0.9208368101,0.5041721205,-0.652 6184438|H,-0.4268651545,1.4670395768,-0.5966394846|C,-0.2401992871,-0. 3744542001,-1.673676627|H,-0.7099801002,-1.3283741772,-1.8463837831|C, 0.853792973,-0.0577106211,-2.3339317612|H,1.2967910351,-0.7245127065,- 3.0490729696|H,1.3500909505,0.884048778,-2.1881436131|H,-1.9492654994, 0.6742273222,-0.9597830147||Version=EM64W-G09RevC.01|State=1-A|HF=-231 .6926612|RMSD=3.793e-009|RMSF=4.271e-006|Dipole=-0.120938,-0.0174399,- 0.0550621|Quadrupole=1.0307534,-0.0430978,-0.9876556,0.0899616,-0.6834 318,1.5434004|PG=C01 [X(C6H10)]||@ TERRY FORSTER, PORTLY ATLANTA BRAVES RELIEVER, ANNOUNCING THAT HE WAS GOING TO A FAT FARM: "A WAIST IS A TERRIBLE THING TO MIND." Job cpu time: 0 days 0 hours 4 minutes 35.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 23 12:47:24 2012.