Entering Link 1 = C:\G09W\l1.exe PID= 2332. 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 26-Nov-2012 ****************************************** %mem=250MB %chk=\\ic.ac.uk\homes\sl2810\YEAR 3\Computational Labs\MODULE 3\Hexadiene Gauche \Optimisation1.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -1.43466 -0.41268 0.11883 H -1.26297 0.14494 -0.7781 H -2.48617 -0.46685 0.30937 C -0.73436 0.28556 1.29936 H 0.31715 0.33973 1.10882 H -1.1276 1.27415 1.41319 C -0.86869 -1.83551 -0.04501 H -0.02337 -2.00535 -0.67864 C -0.98146 -0.51699 2.59027 H -1.8335 -0.30025 3.20015 C -1.44126 -2.87248 0.61334 H -2.28658 -2.70263 1.24697 H -1.04802 -3.86106 0.49951 C -0.11977 -1.49775 2.95383 H -0.29146 -2.05536 3.85076 H 0.73227 -1.71449 2.34395 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,9) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,11) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,14) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,9) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,9) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,9) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(1,7,11) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,11) 120.0 estimate D2E/DX2 ! ! A16 A(4,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(4,9,14) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,14) 120.0 estimate D2E/DX2 ! ! A19 A(7,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(7,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(9,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(9,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,9) -180.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -180.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) -60.0 estimate D2E/DX2 ! ! D6 D(3,1,4,9) 60.0 estimate D2E/DX2 ! ! D7 D(7,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 180.0 estimate D2E/DX2 ! ! D9 D(7,1,4,9) -60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 30.0 estimate D2E/DX2 ! ! D11 D(2,1,7,11) -150.0 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 150.0 estimate D2E/DX2 ! ! D13 D(3,1,7,11) -30.0 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -90.0 estimate D2E/DX2 ! ! D15 D(4,1,7,11) 90.0 estimate D2E/DX2 ! ! D16 D(1,4,9,10) -90.0 estimate D2E/DX2 ! ! D17 D(1,4,9,14) 90.0 estimate D2E/DX2 ! ! D18 D(5,4,9,10) 150.0 estimate D2E/DX2 ! ! D19 D(5,4,9,14) -30.0 estimate D2E/DX2 ! ! D20 D(6,4,9,10) 30.0 estimate D2E/DX2 ! ! D21 D(6,4,9,14) -150.0 estimate D2E/DX2 ! ! D22 D(1,7,11,12) 0.0002 estimate D2E/DX2 ! ! D23 D(1,7,11,13) -180.0 estimate D2E/DX2 ! ! D24 D(8,7,11,12) -179.9998 estimate D2E/DX2 ! ! D25 D(8,7,11,13) 0.0 estimate D2E/DX2 ! ! D26 D(4,9,14,15) -179.9999 estimate D2E/DX2 ! ! D27 D(4,9,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(10,9,14,15) 0.0001 estimate D2E/DX2 ! ! D29 D(10,9,14,16) -180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434660 -0.412680 0.118832 2 1 0 -1.262972 0.144935 -0.778100 3 1 0 -2.486165 -0.466851 0.309366 4 6 0 -0.734357 0.285559 1.299356 5 1 0 0.317148 0.339730 1.108822 6 1 0 -1.127599 1.274145 1.413191 7 6 0 -0.868686 -1.835505 -0.045006 8 1 0 -0.023368 -2.005349 -0.678640 9 6 0 -0.981460 -0.516990 2.590268 10 1 0 -1.833497 -0.300250 3.200150 11 6 0 -1.441258 -2.872476 0.613341 12 1 0 -2.286577 -2.702632 1.246972 13 1 0 -1.048015 -3.861062 0.499506 14 6 0 -0.119770 -1.497745 2.953829 15 1 0 -0.291459 -2.055362 3.850760 16 1 0 0.732268 -1.714486 2.343947 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468846 3.024610 1.070000 0.000000 6 H 2.148263 2.468846 2.468846 1.070000 1.747303 7 C 1.540000 2.148263 2.148263 2.514809 2.732978 8 H 2.272510 2.483995 3.067328 3.109057 2.968226 9 C 2.514809 3.444314 2.732978 1.540000 2.148263 10 H 3.109057 4.043534 2.968226 2.272510 3.067328 11 C 2.509019 3.327561 2.640315 3.308098 3.695370 12 H 2.691159 3.641061 2.432624 3.367702 4.006798 13 H 3.490808 4.210284 3.691219 4.234691 4.458877 14 C 3.308098 4.234691 3.695370 2.509019 2.640315 15 H 4.234690 5.216464 4.458876 3.490808 3.691219 16 H 3.367701 4.145553 4.006797 2.691159 2.432624 6 7 8 9 10 6 H 0.000000 7 C 3.444314 0.000000 8 H 4.043534 1.070000 0.000000 9 C 2.148263 2.948875 3.717379 0.000000 10 H 2.483995 3.717379 4.607487 1.070000 0.000000 11 C 4.234691 1.355200 2.105120 3.109335 3.669030 12 H 4.145554 2.105120 3.052261 2.878333 3.129158 13 H 5.216465 2.105120 2.425200 3.944430 4.537603 14 C 3.327561 3.109335 3.669030 1.355200 2.105120 15 H 4.210285 3.944429 4.537603 2.105120 2.425200 16 H 3.641061 2.878332 3.129156 2.105120 3.052261 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 3.018957 3.010011 3.531374 0.000000 15 H 3.531373 3.343526 3.881215 1.070000 0.000000 16 H 3.010009 3.360537 3.343525 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.746868 1.216595 0.187317 2 1 0 -1.215525 2.090247 -0.215168 3 1 0 -0.847410 1.216595 1.252582 4 6 0 0.746869 1.216595 -0.187317 5 1 0 0.847410 1.216595 -1.252582 6 1 0 1.215526 2.090246 0.215168 7 6 0 -1.421384 -0.040809 -0.391960 8 1 0 -1.850936 -0.014311 -1.371594 9 6 0 1.421385 -0.040810 0.391960 10 1 0 1.850936 -0.014312 1.371594 11 6 0 -1.470914 -1.180886 0.339025 12 1 0 -1.041365 -1.207383 1.318660 13 1 0 -1.939571 -2.054538 -0.063460 14 6 0 1.470914 -1.180887 -0.339025 15 1 0 1.939569 -2.054539 0.063460 16 1 0 1.041363 -1.207384 -1.318659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898505 3.3085381 2.2246076 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 225.5996304215 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) = -231.674689358 A.U. after 11 cycles Convg = 0.5624D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16765 -11.16750 -11.16335 -11.16316 -11.15547 Alpha occ. eigenvalues -- -11.15503 -1.09427 -1.02576 -0.97007 -0.85750 Alpha occ. eigenvalues -- -0.75559 -0.75167 -0.65456 -0.62980 -0.60110 Alpha occ. eigenvalues -- -0.56304 -0.55599 -0.52301 -0.51311 -0.47106 Alpha occ. eigenvalues -- -0.45909 -0.35992 -0.32762 Alpha virt. eigenvalues -- 0.17915 0.18716 0.29640 0.29913 0.31033 Alpha virt. eigenvalues -- 0.32740 0.33099 0.36461 0.37055 0.37836 Alpha virt. eigenvalues -- 0.38290 0.38621 0.45257 0.48913 0.51353 Alpha virt. eigenvalues -- 0.56544 0.58256 0.87615 0.88745 0.93350 Alpha virt. eigenvalues -- 0.94159 0.97287 1.02436 1.03109 1.05095 Alpha virt. eigenvalues -- 1.05601 1.08503 1.10791 1.13542 1.17963 Alpha virt. eigenvalues -- 1.19089 1.22055 1.31124 1.32114 1.35480 Alpha virt. eigenvalues -- 1.35689 1.38007 1.40111 1.40113 1.45398 Alpha virt. eigenvalues -- 1.46513 1.50737 1.57049 1.62959 1.70485 Alpha virt. eigenvalues -- 1.75965 1.88239 1.96508 2.12982 2.35203 Alpha virt. eigenvalues -- 2.54682 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.455741 0.387308 0.394810 0.223447 -0.044681 -0.042140 2 H 0.387308 0.497594 -0.022128 -0.042140 -0.001311 -0.001473 3 H 0.394810 -0.022128 0.488200 -0.044681 0.003006 -0.001311 4 C 0.223447 -0.042140 -0.044681 5.455741 0.394810 0.387308 5 H -0.044681 -0.001311 0.003006 0.394810 0.488200 -0.022128 6 H -0.042140 -0.001473 -0.001311 0.387308 -0.022128 0.497594 7 C 0.292016 -0.042477 -0.045140 -0.097727 -0.001631 0.004157 8 H -0.031309 -0.001328 0.001653 0.000969 0.000543 -0.000033 9 C -0.097727 0.004157 -0.001631 0.292016 -0.045140 -0.042477 10 H 0.000969 -0.000033 0.000543 -0.031309 0.001653 -0.001328 11 C -0.089343 0.002621 -0.000285 0.000733 0.000285 -0.000077 12 H -0.002118 0.000051 0.001706 -0.000008 0.000022 0.000000 13 H 0.002558 -0.000054 0.000048 -0.000061 0.000001 0.000001 14 C 0.000733 -0.000077 0.000285 -0.089343 -0.000285 0.002621 15 H -0.000061 0.000001 0.000001 0.002558 0.000048 -0.000054 16 H -0.000008 0.000000 0.000022 -0.002118 0.001706 0.000051 7 8 9 10 11 12 1 C 0.292016 -0.031309 -0.097727 0.000969 -0.089343 -0.002118 2 H -0.042477 -0.001328 0.004157 -0.000033 0.002621 0.000051 3 H -0.045140 0.001653 -0.001631 0.000543 -0.000285 0.001706 4 C -0.097727 0.000969 0.292016 -0.031309 0.000733 -0.000008 5 H -0.001631 0.000543 -0.045140 0.001653 0.000285 0.000022 6 H 0.004157 -0.000033 -0.042477 -0.001328 -0.000077 0.000000 7 C 5.317022 0.401224 -0.014694 0.000122 0.532239 -0.052416 8 H 0.401224 0.450960 0.000122 0.000002 -0.040454 0.001994 9 C -0.014694 0.000122 5.317022 0.401224 -0.007330 0.001036 10 H 0.000122 0.000002 0.401224 0.450960 -0.000020 0.000096 11 C 0.532239 -0.040454 -0.007330 -0.000020 5.209720 0.399236 12 H -0.052416 0.001994 0.001036 0.000096 0.399236 0.458472 13 H -0.051195 -0.001362 0.000077 0.000000 0.393388 -0.019022 14 C -0.007330 -0.000020 0.532239 -0.040454 -0.009910 0.000564 15 H 0.000077 0.000000 -0.051195 -0.001362 0.000428 0.000049 16 H 0.001036 0.000096 -0.052416 0.001994 0.000564 0.000073 13 14 15 16 1 C 0.002558 0.000733 -0.000061 -0.000008 2 H -0.000054 -0.000077 0.000001 0.000000 3 H 0.000048 0.000285 0.000001 0.000022 4 C -0.000061 -0.089343 0.002558 -0.002118 5 H 0.000001 -0.000285 0.000048 0.001706 6 H 0.000001 0.002621 -0.000054 0.000051 7 C -0.051195 -0.007330 0.000077 0.001036 8 H -0.001362 -0.000020 0.000000 0.000096 9 C 0.000077 0.532239 -0.051195 -0.052416 10 H 0.000000 -0.040454 -0.001362 0.001994 11 C 0.393388 -0.009910 0.000428 0.000564 12 H -0.019022 0.000564 0.000049 0.000073 13 H 0.469276 0.000428 -0.000005 0.000049 14 C 0.000428 5.209720 0.393388 0.399236 15 H -0.000005 0.393388 0.469276 -0.019022 16 H 0.000049 0.399236 -0.019022 0.458472 Mulliken atomic charges: 1 1 C -0.450194 2 H 0.219290 3 H 0.224904 4 C -0.450194 5 H 0.224904 6 H 0.219290 7 C -0.235285 8 H 0.216941 9 C -0.235285 10 H 0.216941 11 C -0.391795 12 H 0.210266 13 H 0.205872 14 C -0.391795 15 H 0.205872 16 H 0.210266 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.006000 4 C -0.006000 7 C -0.018343 9 C -0.018343 11 C 0.024343 14 C 0.024343 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 620.5496 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2238 Z= 0.0000 Tot= 0.2238 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.4799 YY= -37.0890 ZZ= -36.8624 XY= 0.0000 XZ= 2.3169 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.6695 YY= 1.7215 ZZ= 1.9481 XY= 0.0000 XZ= 2.3169 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -1.6813 ZZZ= 0.0000 XYY= 0.0000 XXY= -1.7667 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.0732 YYZ= 0.0000 XYZ= -0.1316 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -475.1392 YYYY= -308.9978 ZZZZ= -93.2430 XXXY= 0.0000 XXXZ= 17.6535 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 4.3790 ZZZY= 0.0000 XXYY= -115.9658 XXZZ= -85.9175 YYZZ= -69.9146 XXYZ= 0.0000 YYXZ= 3.1082 ZZXY= 0.0000 N-N= 2.255996304215D+02 E-N=-9.895337237164D+02 KE= 2.311557344364D+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 0.018927334 -0.023501649 -0.002875483 2 1 -0.000945223 0.006542422 -0.008937437 3 1 -0.008978265 -0.000129627 -0.000000275 4 6 -0.013371553 -0.015271495 0.022512716 5 1 0.008718613 0.001941633 -0.000917440 6 1 -0.001569130 0.011004991 0.000050286 7 6 -0.042233447 -0.025996405 0.021464605 8 1 0.003190383 0.003347880 -0.001598544 9 6 0.049148817 -0.022265027 0.002978171 10 1 -0.004020749 0.002447330 -0.001336498 11 6 0.025086681 0.036373098 -0.034777329 12 1 -0.000698203 -0.005173562 0.000442359 13 1 -0.002135314 -0.004031586 0.003666970 14 6 -0.036395225 0.042546691 -0.005193063 15 1 0.003388191 -0.004711726 0.000761286 16 1 0.001887092 -0.003122967 0.003759675 ------------------------------------------------------------------- Cartesian Forces: Max 0.049148817 RMS 0.017429264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045088605 RMS 0.012987122 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=-4.06941741D-02 EMin= 2.36824086D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.877 Iteration 1 RMS(Cart)= 0.31949703 RMS(Int)= 0.01321781 Iteration 2 RMS(Cart)= 0.02558989 RMS(Int)= 0.00128328 Iteration 3 RMS(Cart)= 0.00026237 RMS(Int)= 0.00127387 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00127387 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01075 0.00000 0.02283 0.02283 2.04484 R2 2.02201 0.00883 0.00000 0.01875 0.01875 2.04076 R3 2.91018 0.02658 0.00000 0.07153 0.07153 2.98171 R4 2.91018 -0.00920 0.00000 -0.02475 -0.02475 2.88542 R5 2.02201 0.00883 0.00000 0.01875 0.01875 2.04076 R6 2.02201 0.01075 0.00000 0.02283 0.02283 2.04484 R7 2.91018 -0.00920 0.00000 -0.02475 -0.02475 2.88542 R8 2.02201 0.00294 0.00000 0.00623 0.00623 2.02824 R9 2.56096 -0.04509 0.00000 -0.06819 -0.06819 2.49277 R10 2.02201 0.00294 0.00000 0.00623 0.00623 2.02824 R11 2.56096 -0.04509 0.00000 -0.06819 -0.06819 2.49277 R12 2.02201 -0.00001 0.00000 -0.00002 -0.00002 2.02199 R13 2.02201 0.00255 0.00000 0.00542 0.00542 2.02742 R14 2.02201 0.00255 0.00000 0.00542 0.00542 2.02742 R15 2.02201 -0.00001 0.00000 -0.00002 -0.00002 2.02199 A1 1.91063 0.00387 0.00000 -0.01939 -0.02085 1.88978 A2 1.91063 -0.01347 0.00000 -0.05926 -0.05728 1.85336 A3 1.91063 -0.01330 0.00000 -0.05650 -0.05430 1.85633 A4 1.91063 -0.00669 0.00000 0.00135 -0.00234 1.90830 A5 1.91063 -0.00939 0.00000 -0.00723 -0.01159 1.89905 A6 1.91063 0.03897 0.00000 0.14103 0.13992 2.05055 A7 1.91063 -0.00669 0.00000 0.00135 -0.00234 1.90830 A8 1.91063 -0.01347 0.00000 -0.05926 -0.05728 1.85335 A9 1.91063 0.03897 0.00000 0.14103 0.13992 2.05055 A10 1.91063 0.00387 0.00000 -0.01939 -0.02085 1.88978 A11 1.91063 -0.00939 0.00000 -0.00723 -0.01159 1.89905 A12 1.91063 -0.01330 0.00000 -0.05650 -0.05430 1.85633 A13 2.09440 -0.01375 0.00000 -0.05005 -0.05018 2.04422 A14 2.09440 0.01999 0.00000 0.06725 0.06711 2.16151 A15 2.09440 -0.00624 0.00000 -0.01720 -0.01735 2.07705 A16 2.09440 -0.01375 0.00000 -0.05005 -0.05018 2.04422 A17 2.09440 0.01999 0.00000 0.06725 0.06711 2.16151 A18 2.09440 -0.00624 0.00000 -0.01720 -0.01735 2.07705 A19 2.09440 0.00346 0.00000 0.01514 0.01514 2.10954 A20 2.09440 0.00351 0.00000 0.01536 0.01536 2.10975 A21 2.09440 -0.00698 0.00000 -0.03050 -0.03050 2.06390 A22 2.09440 0.00351 0.00000 0.01536 0.01536 2.10975 A23 2.09440 0.00346 0.00000 0.01514 0.01514 2.10954 A24 2.09440 -0.00698 0.00000 -0.03050 -0.03050 2.06390 D1 -1.04720 0.00076 0.00000 -0.01265 -0.01141 -1.05861 D2 1.04720 -0.00684 0.00000 -0.07186 -0.07053 0.97667 D3 -3.14159 -0.00751 0.00000 -0.09099 -0.09155 3.05004 D4 3.14159 0.00837 0.00000 0.04657 0.04770 -3.09389 D5 -1.04720 0.00076 0.00000 -0.01265 -0.01141 -1.05861 D6 1.04720 0.00010 0.00000 -0.03177 -0.03244 1.01476 D7 1.04720 0.00010 0.00000 -0.03177 -0.03244 1.01476 D8 3.14159 -0.00751 0.00000 -0.09099 -0.09155 3.05004 D9 -1.04720 -0.00818 0.00000 -0.11011 -0.11258 -1.15978 D10 0.52360 0.00467 0.00000 0.05574 0.05504 0.57864 D11 -2.61799 0.00656 0.00000 0.08720 0.08628 -2.53172 D12 2.61799 -0.00449 0.00000 -0.00704 -0.00711 2.61089 D13 -0.52360 -0.00259 0.00000 0.02442 0.02413 -0.49947 D14 -1.57080 0.00544 0.00000 0.07655 0.07765 -1.49315 D15 1.57080 0.00733 0.00000 0.10801 0.10889 1.67969 D16 -1.57080 0.00544 0.00000 0.07655 0.07765 -1.49315 D17 1.57080 0.00733 0.00000 0.10801 0.10889 1.67969 D18 2.61799 -0.00449 0.00000 -0.00704 -0.00711 2.61089 D19 -0.52360 -0.00259 0.00000 0.02442 0.02413 -0.49947 D20 0.52360 0.00467 0.00000 0.05574 0.05504 0.57864 D21 -2.61799 0.00656 0.00000 0.08720 0.08628 -2.53172 D22 0.00000 -0.00018 0.00000 -0.00569 -0.00586 -0.00585 D23 -3.14159 -0.00015 0.00000 -0.00533 -0.00549 3.13610 D24 -3.14159 0.00172 0.00000 0.02577 0.02593 -3.11565 D25 0.00000 0.00175 0.00000 0.02613 0.02630 0.02630 D26 -3.14159 -0.00015 0.00000 -0.00533 -0.00549 3.13610 D27 0.00000 -0.00017 0.00000 -0.00569 -0.00585 -0.00585 D28 0.00000 0.00175 0.00000 0.02613 0.02630 0.02630 D29 -3.14159 0.00172 0.00000 0.02577 0.02594 -3.11566 Item Value Threshold Converged? Maximum Force 0.045089 0.000450 NO RMS Force 0.012987 0.000300 NO Maximum Displacement 1.104788 0.001800 NO RMS Displacement 0.317411 0.001200 NO Predicted change in Energy=-2.395668D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.441888 -0.520424 0.162341 2 1 0 -1.274920 0.099365 -0.708798 3 1 0 -2.502644 -0.543004 0.363640 4 6 0 -0.698238 0.191674 1.357965 5 1 0 0.356354 0.257266 1.134881 6 1 0 -1.097933 1.196058 1.406516 7 6 0 -0.982581 -1.926630 -0.215878 8 1 0 -0.155230 -2.005069 -0.895075 9 6 0 -0.870199 -0.407486 2.751831 10 1 0 -1.730538 -0.098826 3.314430 11 6 0 -1.562979 -3.029927 0.215331 12 1 0 -2.404845 -2.985867 0.874272 13 1 0 -1.203187 -3.994975 -0.085123 14 6 0 -0.011865 -1.243872 3.303003 15 1 0 -0.177672 -1.632633 4.289114 16 1 0 0.867934 -1.552670 2.778143 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082081 0.000000 3 H 1.079923 1.752161 0.000000 4 C 1.577852 2.147694 2.187307 0.000000 5 H 2.187308 2.466808 3.067428 1.079923 0.000000 6 H 2.147694 2.389270 2.466808 1.082081 1.752161 7 C 1.526901 2.105490 2.135616 2.654250 2.895980 8 H 2.231095 2.391035 3.038479 3.193232 3.082304 9 C 2.654250 3.520888 2.895980 1.526901 2.135616 10 H 3.193232 4.053792 3.082304 2.231095 3.038479 11 C 2.512981 3.275586 2.662659 3.525918 3.915999 12 H 2.740901 3.647122 2.497577 3.639125 4.267323 13 H 3.491521 4.142190 3.715654 4.457074 4.690643 14 C 3.525919 4.415217 3.915999 2.512981 2.662659 15 H 4.457074 5.402119 4.690643 3.491521 3.715654 16 H 3.639125 4.413592 4.267323 2.740901 2.497577 6 7 8 9 10 6 H 0.000000 7 C 3.520888 0.000000 8 H 4.053792 1.073299 0.000000 9 C 2.105490 3.335825 4.045167 0.000000 10 H 2.391035 4.045167 4.882140 1.073299 0.000000 11 C 4.415216 1.319116 2.065211 3.713620 4.268939 12 H 4.413592 2.081645 3.025446 3.539550 3.839800 13 H 5.402119 2.084182 2.390390 4.585768 5.197599 14 C 3.275586 3.713620 4.268939 1.319116 2.065211 15 H 4.142190 4.585768 5.197599 2.084182 2.390390 16 H 3.647122 3.539550 3.839800 2.081645 3.025446 11 12 13 14 15 11 C 0.000000 12 H 1.069991 0.000000 13 H 1.072866 1.839217 0.000000 14 C 3.889687 3.828790 4.524070 0.000000 15 H 4.524070 4.295660 5.076050 1.072866 0.000000 16 H 3.828790 4.048440 4.295659 1.069991 1.839217 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.768607 1.113334 0.177899 2 1 0 -1.172472 2.031041 -0.229047 3 1 0 -0.887276 1.137637 1.251008 4 6 0 0.768607 1.113334 -0.177899 5 1 0 0.887276 1.137637 -1.251008 6 1 0 1.172472 2.031041 0.229047 7 6 0 -1.622572 -0.019759 -0.386255 8 1 0 -2.016088 0.110323 -1.376303 9 6 0 1.622572 -0.019759 0.386255 10 1 0 2.016088 0.110323 1.376303 11 6 0 -1.924137 -1.115740 0.283038 12 1 0 -1.567558 -1.265324 1.280714 13 1 0 -2.533060 -1.880683 -0.158682 14 6 0 1.924138 -1.115740 -0.283038 15 1 0 2.533060 -1.880683 0.158682 16 1 0 1.567558 -1.265325 -1.280713 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1762607 2.3687350 1.8205523 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 217.8816528360 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) = -231.685223822 A.U. after 12 cycles Convg = 0.7672D-08 -V/T = 2.0021 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 0.005830187 -0.005588732 0.001426189 2 1 -0.003559965 0.004813737 -0.000653048 3 1 -0.002426362 0.001385634 0.001675131 4 6 -0.004226469 -0.005603506 0.004242274 5 1 0.002227779 0.000000241 -0.002377031 6 1 0.002291028 0.004042045 -0.003832091 7 6 -0.003198790 0.002542218 0.011487532 8 1 0.003364131 0.002562052 0.000772880 9 6 0.003831074 -0.006954677 -0.009252743 10 1 -0.003743057 0.000082466 -0.002112229 11 6 0.005296331 0.006327876 -0.003958044 12 1 -0.001896098 -0.003086945 0.002386980 13 1 -0.002439261 -0.001563746 0.001183365 14 6 -0.006995966 0.005533210 -0.002049258 15 1 0.002846251 -0.001276495 0.000255136 16 1 0.002799185 -0.003215378 0.000804956 ------------------------------------------------------------------- Cartesian Forces: Max 0.011487532 RMS 0.004049992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019072415 RMS 0.004901523 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.05D-02 DEPred=-2.40D-02 R= 4.40D-01 Trust test= 4.40D-01 RLast= 4.33D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00261 0.01237 0.01255 Eigenvalues --- 0.02681 0.02681 0.02681 0.02688 0.03485 Eigenvalues --- 0.03867 0.05274 0.05455 0.09925 0.09947 Eigenvalues --- 0.13242 0.13254 0.15428 0.15995 0.15997 Eigenvalues --- 0.16000 0.16000 0.16000 0.21119 0.22001 Eigenvalues --- 0.22116 0.26884 0.27886 0.28519 0.36472 Eigenvalues --- 0.36782 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.38989 Eigenvalues --- 0.52875 0.53930 RFO step: Lambda=-3.85627108D-03 EMin= 2.36804760D-03 Quartic linear search produced a step of -0.26125. Iteration 1 RMS(Cart)= 0.14058932 RMS(Int)= 0.00252159 Iteration 2 RMS(Cart)= 0.00524308 RMS(Int)= 0.00024647 Iteration 3 RMS(Cart)= 0.00001077 RMS(Int)= 0.00024641 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024641 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04484 0.00273 -0.00596 0.01565 0.00968 2.05452 R2 2.04076 0.00267 -0.00490 0.01368 0.00878 2.04954 R3 2.98171 -0.01465 -0.01869 -0.00616 -0.02485 2.95686 R4 2.88542 -0.00885 0.00647 -0.03355 -0.02709 2.85834 R5 2.04076 0.00267 -0.00490 0.01368 0.00878 2.04954 R6 2.04484 0.00273 -0.00596 0.01565 0.00968 2.05452 R7 2.88542 -0.00885 0.00647 -0.03355 -0.02709 2.85834 R8 2.02824 0.00192 -0.00163 0.00658 0.00495 2.03319 R9 2.49277 -0.00195 0.01781 -0.03403 -0.01621 2.47655 R10 2.02824 0.00192 -0.00163 0.00658 0.00495 2.03319 R11 2.49277 -0.00195 0.01781 -0.03403 -0.01621 2.47655 R12 2.02199 0.00283 0.00000 0.00558 0.00558 2.02757 R13 2.02742 0.00026 -0.00141 0.00294 0.00153 2.02895 R14 2.02742 0.00026 -0.00141 0.00294 0.00153 2.02895 R15 2.02199 0.00283 0.00000 0.00558 0.00558 2.02757 A1 1.88978 -0.00331 0.00545 -0.00556 0.00006 1.88984 A2 1.85336 0.00365 0.01496 -0.00528 0.00977 1.86312 A3 1.85633 0.00847 0.01419 0.02804 0.04183 1.89816 A4 1.90830 0.00412 0.00061 -0.01067 -0.00956 1.89874 A5 1.89905 0.00681 0.00303 0.00205 0.00528 1.90433 A6 2.05055 -0.01907 -0.03655 -0.00773 -0.04419 2.00636 A7 1.90830 0.00412 0.00061 -0.01067 -0.00956 1.89874 A8 1.85335 0.00365 0.01496 -0.00528 0.00977 1.86312 A9 2.05055 -0.01907 -0.03655 -0.00773 -0.04419 2.00636 A10 1.88978 -0.00331 0.00545 -0.00556 0.00006 1.88984 A11 1.89905 0.00681 0.00303 0.00205 0.00528 1.90433 A12 1.85633 0.00847 0.01419 0.02804 0.04183 1.89816 A13 2.04422 -0.00370 0.01311 -0.03618 -0.02352 2.02070 A14 2.16151 0.00185 -0.01753 0.03506 0.01708 2.17858 A15 2.07705 0.00187 0.00453 0.00246 0.00654 2.08359 A16 2.04422 -0.00370 0.01311 -0.03618 -0.02352 2.02070 A17 2.16151 0.00185 -0.01753 0.03506 0.01708 2.17858 A18 2.07705 0.00187 0.00453 0.00246 0.00654 2.08359 A19 2.10954 0.00223 -0.00396 0.01622 0.01226 2.12179 A20 2.10975 0.00200 -0.00401 0.01525 0.01124 2.12099 A21 2.06390 -0.00423 0.00797 -0.03147 -0.02351 2.04039 A22 2.10975 0.00200 -0.00401 0.01525 0.01124 2.12099 A23 2.10954 0.00223 -0.00396 0.01622 0.01226 2.12179 A24 2.06390 -0.00423 0.00797 -0.03147 -0.02351 2.04039 D1 -1.05861 -0.00148 0.00298 0.03700 0.03984 -1.01877 D2 0.97667 -0.00133 0.01842 0.02230 0.04032 1.01699 D3 3.05004 0.00054 0.02392 0.04958 0.07343 3.12347 D4 -3.09389 -0.00163 -0.01246 0.05169 0.03936 -3.05452 D5 -1.05861 -0.00148 0.00298 0.03700 0.03984 -1.01877 D6 1.01476 0.00039 0.00847 0.06428 0.07296 1.08771 D7 1.01476 0.00039 0.00847 0.06428 0.07296 1.08771 D8 3.05004 0.00054 0.02392 0.04958 0.07343 3.12347 D9 -1.15978 0.00241 0.02941 0.07686 0.10655 -1.05323 D10 0.57864 -0.00062 -0.01438 -0.00830 -0.02303 0.55561 D11 -2.53172 -0.00154 -0.02254 -0.05899 -0.08144 -2.61316 D12 2.61089 0.00337 0.00186 0.00099 0.00281 2.61369 D13 -0.49947 0.00244 -0.00630 -0.04970 -0.05560 -0.55507 D14 -1.49315 0.00011 -0.02029 -0.01786 -0.03841 -1.53155 D15 1.67969 -0.00081 -0.02845 -0.06854 -0.09682 1.58287 D16 -1.49315 0.00011 -0.02029 -0.01786 -0.03841 -1.53155 D17 1.67969 -0.00081 -0.02845 -0.06854 -0.09682 1.58287 D18 2.61089 0.00337 0.00186 0.00099 0.00281 2.61369 D19 -0.49947 0.00244 -0.00630 -0.04970 -0.05561 -0.55507 D20 0.57864 -0.00062 -0.01438 -0.00830 -0.02303 0.55561 D21 -2.53172 -0.00154 -0.02254 -0.05899 -0.08144 -2.61316 D22 -0.00585 -0.00024 0.00153 0.01011 0.01194 0.00609 D23 3.13610 -0.00005 0.00144 0.01464 0.01639 -3.13070 D24 -3.11565 -0.00109 -0.00678 -0.04084 -0.04793 3.11960 D25 0.02630 -0.00090 -0.00687 -0.03630 -0.04348 -0.01719 D26 3.13610 -0.00005 0.00144 0.01464 0.01639 -3.13070 D27 -0.00585 -0.00024 0.00153 0.01011 0.01195 0.00609 D28 0.02630 -0.00090 -0.00687 -0.03630 -0.04348 -0.01719 D29 -3.11566 -0.00109 -0.00678 -0.04084 -0.04793 3.11960 Item Value Threshold Converged? Maximum Force 0.019072 0.000450 NO RMS Force 0.004902 0.000300 NO Maximum Displacement 0.469944 0.001800 NO RMS Displacement 0.141324 0.001200 NO Predicted change in Energy=-1.379704D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.434209 -0.474231 0.138860 2 1 0 -1.246622 0.133815 -0.742675 3 1 0 -2.502564 -0.482276 0.325529 4 6 0 -0.718706 0.234727 1.336245 5 1 0 0.338318 0.321857 1.109523 6 1 0 -1.136902 1.236082 1.402675 7 6 0 -0.969008 -1.886860 -0.136684 8 1 0 -0.125481 -1.981099 -0.797882 9 6 0 -0.883259 -0.450832 2.674449 10 1 0 -1.753662 -0.169025 3.240649 11 6 0 -1.497315 -2.964748 0.389199 12 1 0 -2.326149 -2.910127 1.068363 13 1 0 -1.117738 -3.943412 0.163561 14 6 0 -0.070283 -1.359618 3.154746 15 1 0 -0.243680 -1.819869 4.109144 16 1 0 0.796832 -1.681402 2.610891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.087204 0.000000 3 H 1.084571 1.760119 0.000000 4 C 1.564703 2.147275 2.172048 0.000000 5 H 2.172048 2.445001 3.054814 1.084571 0.000000 6 H 2.147275 2.414448 2.445001 1.087204 1.760119 7 C 1.512567 2.127774 2.130326 2.594861 2.853168 8 H 2.204746 2.394340 3.026392 3.133097 3.026039 9 C 2.594861 3.485768 2.853168 1.512567 2.130326 10 H 3.133097 4.026869 3.026039 2.204746 3.026392 11 C 2.503863 3.308335 2.679039 3.426335 3.832779 12 H 2.755563 3.702813 2.545071 3.541997 4.188891 13 H 3.483674 4.178715 3.731413 4.357896 4.605156 14 C 3.426335 4.336359 3.832779 2.503863 2.679039 15 H 4.357896 5.325685 4.605156 3.483674 3.731413 16 H 3.541997 4.326329 4.188891 2.755563 2.545072 6 7 8 9 10 6 H 0.000000 7 C 3.485768 0.000000 8 H 4.026869 1.075919 0.000000 9 C 2.127774 3.157847 3.869499 0.000000 10 H 2.394340 3.869499 4.716388 1.075919 0.000000 11 C 4.336359 1.310536 2.063651 3.452420 4.001569 12 H 4.326329 2.083518 3.031321 3.272549 3.544039 13 H 5.325685 2.083668 2.399920 4.307859 4.911097 14 C 3.308335 3.452420 4.001569 1.310536 2.063651 15 H 4.178715 4.307859 4.911096 2.083668 2.399920 16 H 3.702813 3.272549 3.544039 2.083518 3.031321 11 12 13 14 15 11 C 0.000000 12 H 1.072946 0.000000 13 H 1.073673 1.829372 0.000000 14 C 3.501588 3.441803 4.089051 0.000000 15 H 4.089051 3.843396 4.565198 1.073673 0.000000 16 H 3.441803 3.693531 3.843396 1.072946 1.829372 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.763288 1.159449 0.171653 2 1 0 -1.180175 2.068810 -0.254118 3 1 0 -0.879042 1.204134 1.249103 4 6 0 0.763288 1.159449 -0.171653 5 1 0 0.879042 1.204134 -1.249103 6 1 0 1.180175 2.068810 0.254118 7 6 0 -1.537152 -0.026092 -0.360780 8 1 0 -1.928314 0.079890 -1.357456 9 6 0 1.537152 -0.026092 0.360780 10 1 0 1.928314 0.079890 1.357456 11 6 0 -1.726877 -1.148623 0.288398 12 1 0 -1.335214 -1.299579 1.275832 13 1 0 -2.277973 -1.961655 -0.145246 14 6 0 1.726877 -1.148624 -0.288398 15 1 0 2.277973 -1.961655 0.145246 16 1 0 1.335214 -1.299579 -1.275832 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9160633 2.7419428 1.9830755 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.7232928985 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) = -231.687331275 A.U. after 12 cycles Convg = 0.3473D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.003296193 -0.001673779 0.001491321 2 1 -0.003264223 -0.000379533 0.001001313 3 1 0.000033589 0.001453325 0.000019937 4 6 0.003735307 -0.001390772 0.000060767 5 1 -0.000356379 0.000799409 -0.001160871 6 1 0.003358236 -0.000276571 -0.000669019 7 6 0.007684957 0.008556263 -0.000116324 8 1 0.000519375 0.000161017 -0.000341339 9 6 -0.009371164 0.003211604 -0.005843686 10 1 -0.000577600 0.000245352 0.000135532 11 6 -0.003171733 -0.005017671 0.000922334 12 1 -0.000874731 -0.001239804 -0.000001602 13 1 -0.000585651 -0.000326014 0.000888725 14 6 0.004300567 -0.002860456 0.003067646 15 1 0.000740990 -0.000758062 -0.000339676 16 1 0.001124654 -0.000504307 0.000884940 ------------------------------------------------------------------- Cartesian Forces: Max 0.009371164 RMS 0.002902074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008008181 RMS 0.002036176 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.11D-03 DEPred=-1.38D-03 R= 1.53D+00 SS= 1.41D+00 RLast= 3.24D-01 DXNew= 5.0454D-01 9.7160D-01 Trust test= 1.53D+00 RLast= 3.24D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00238 0.00271 0.01255 0.01349 Eigenvalues --- 0.02681 0.02681 0.02681 0.02742 0.03756 Eigenvalues --- 0.04228 0.05331 0.05518 0.09492 0.09549 Eigenvalues --- 0.12984 0.13057 0.15248 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16108 0.21044 0.22001 Eigenvalues --- 0.22062 0.24167 0.28210 0.28519 0.29852 Eigenvalues --- 0.36998 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37243 0.37679 Eigenvalues --- 0.53930 0.58902 RFO step: Lambda=-3.83262928D-03 EMin= 2.36824112D-03 Quartic linear search produced a step of -0.11695. Iteration 1 RMS(Cart)= 0.09455755 RMS(Int)= 0.00343501 Iteration 2 RMS(Cart)= 0.00953648 RMS(Int)= 0.00011989 Iteration 3 RMS(Cart)= 0.00003844 RMS(Int)= 0.00011869 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00011869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05452 -0.00159 -0.00113 -0.00414 -0.00527 2.04925 R2 2.04954 -0.00004 -0.00103 -0.00006 -0.00108 2.04846 R3 2.95686 -0.00230 0.00291 -0.02470 -0.02179 2.93507 R4 2.85834 -0.00114 0.00317 -0.00848 -0.00531 2.85303 R5 2.04954 -0.00004 -0.00103 -0.00006 -0.00108 2.04846 R6 2.05452 -0.00159 -0.00113 -0.00414 -0.00527 2.04925 R7 2.85834 -0.00114 0.00317 -0.00848 -0.00531 2.85303 R8 2.03319 0.00060 -0.00058 0.00211 0.00153 2.03472 R9 2.47655 0.00801 0.00190 0.01840 0.02030 2.49685 R10 2.03319 0.00060 -0.00058 0.00211 0.00153 2.03472 R11 2.47655 0.00801 0.00190 0.01840 0.02030 2.49685 R12 2.02757 0.00061 -0.00065 0.00320 0.00254 2.03012 R13 2.02895 -0.00010 -0.00018 -0.00053 -0.00071 2.02824 R14 2.02895 -0.00010 -0.00018 -0.00053 -0.00071 2.02824 R15 2.02757 0.00061 -0.00065 0.00320 0.00254 2.03012 A1 1.88984 -0.00183 -0.00001 -0.01375 -0.01396 1.87588 A2 1.86312 0.00178 -0.00114 0.00989 0.00867 1.87179 A3 1.89816 0.00123 -0.00489 0.01736 0.01226 1.91042 A4 1.89874 0.00131 0.00112 0.00882 0.01033 1.90906 A5 1.90433 0.00330 -0.00062 0.03128 0.03080 1.93513 A6 2.00636 -0.00574 0.00517 -0.05303 -0.04770 1.95866 A7 1.89874 0.00131 0.00112 0.00882 0.01033 1.90906 A8 1.86312 0.00178 -0.00114 0.00989 0.00867 1.87179 A9 2.00636 -0.00574 0.00517 -0.05303 -0.04770 1.95866 A10 1.88984 -0.00183 -0.00001 -0.01375 -0.01396 1.87588 A11 1.90433 0.00330 -0.00062 0.03128 0.03080 1.93513 A12 1.89816 0.00123 -0.00489 0.01736 0.01226 1.91042 A13 2.02070 -0.00023 0.00275 -0.00181 0.00088 2.02158 A14 2.17858 0.00001 -0.00200 -0.00362 -0.00568 2.17290 A15 2.08359 0.00024 -0.00076 0.00595 0.00512 2.08870 A16 2.02070 -0.00023 0.00275 -0.00181 0.00088 2.02158 A17 2.17858 0.00001 -0.00200 -0.00362 -0.00568 2.17290 A18 2.08359 0.00024 -0.00076 0.00595 0.00512 2.08870 A19 2.12179 0.00095 -0.00143 0.00712 0.00568 2.12748 A20 2.12099 0.00061 -0.00131 0.00492 0.00359 2.12458 A21 2.04039 -0.00156 0.00275 -0.01201 -0.00927 2.03112 A22 2.12099 0.00061 -0.00131 0.00492 0.00359 2.12458 A23 2.12179 0.00095 -0.00143 0.00712 0.00568 2.12748 A24 2.04039 -0.00156 0.00275 -0.01201 -0.00927 2.03112 D1 -1.01877 -0.00010 -0.00466 -0.11235 -0.11704 -1.13581 D2 1.01699 -0.00063 -0.00472 -0.11872 -0.12349 0.89350 D3 3.12347 -0.00139 -0.00859 -0.12280 -0.13138 2.99209 D4 -3.05452 0.00044 -0.00460 -0.10597 -0.11059 3.11807 D5 -1.01877 -0.00010 -0.00466 -0.11235 -0.11704 -1.13581 D6 1.08771 -0.00085 -0.00853 -0.11642 -0.12493 0.96278 D7 1.08771 -0.00085 -0.00853 -0.11642 -0.12493 0.96278 D8 3.12347 -0.00139 -0.00859 -0.12280 -0.13138 2.99209 D9 -1.05323 -0.00215 -0.01246 -0.12688 -0.13927 -1.19250 D10 0.55561 0.00024 0.00269 0.12551 0.12816 0.68377 D11 -2.61316 0.00091 0.00952 0.14791 0.15732 -2.45583 D12 2.61369 0.00061 -0.00033 0.13669 0.13662 2.75032 D13 -0.55507 0.00128 0.00650 0.15910 0.16579 -0.38929 D14 -1.53155 0.00082 0.00449 0.13491 0.13929 -1.39226 D15 1.58287 0.00149 0.01132 0.15732 0.16845 1.75132 D16 -1.53155 0.00082 0.00449 0.13491 0.13929 -1.39226 D17 1.58287 0.00149 0.01132 0.15732 0.16845 1.75132 D18 2.61369 0.00061 -0.00033 0.13669 0.13662 2.75032 D19 -0.55507 0.00128 0.00650 0.15910 0.16579 -0.38929 D20 0.55561 0.00024 0.00269 0.12551 0.12816 0.68377 D21 -2.61316 0.00091 0.00952 0.14791 0.15732 -2.45583 D22 0.00609 0.00021 -0.00140 -0.00069 -0.00214 0.00395 D23 -3.13070 -0.00009 -0.00192 -0.00839 -0.01036 -3.14106 D24 3.11960 0.00090 0.00560 0.02234 0.02800 -3.13558 D25 -0.01719 0.00060 0.00509 0.01465 0.01978 0.00260 D26 -3.13070 -0.00009 -0.00192 -0.00839 -0.01036 -3.14106 D27 0.00609 0.00021 -0.00140 -0.00069 -0.00214 0.00395 D28 -0.01719 0.00060 0.00509 0.01465 0.01978 0.00260 D29 3.11960 0.00090 0.00560 0.02234 0.02800 -3.13558 Item Value Threshold Converged? Maximum Force 0.008008 0.000450 NO RMS Force 0.002036 0.000300 NO Maximum Displacement 0.264365 0.001800 NO RMS Displacement 0.099215 0.001200 NO Predicted change in Energy=-2.870855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.478326 -0.483019 0.180720 2 1 0 -1.386518 0.137692 -0.703728 3 1 0 -2.527322 -0.509171 0.452702 4 6 0 -0.669277 0.206450 1.313158 5 1 0 0.382769 0.211315 1.051957 6 1 0 -0.997948 1.238778 1.360399 7 6 0 -0.966625 -1.870508 -0.123255 8 1 0 -0.088673 -1.921044 -0.744533 9 6 0 -0.887708 -0.452762 2.653715 10 1 0 -1.796701 -0.185602 3.165281 11 6 0 -1.522041 -2.985916 0.316233 12 1 0 -2.401311 -2.977296 0.933416 13 1 0 -1.119893 -3.950764 0.072691 14 6 0 -0.049895 -1.308177 3.212380 15 1 0 -0.250271 -1.751471 4.169097 16 1 0 0.869313 -1.595523 2.736361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084416 0.000000 3 H 1.083998 1.748484 0.000000 4 C 1.553172 2.141726 2.169061 0.000000 5 H 2.169061 2.493637 3.057259 1.083998 0.000000 6 H 2.141726 2.371497 2.493637 1.084416 1.748484 7 C 1.509756 2.132164 2.149590 2.542725 2.745172 8 H 2.203440 2.434022 3.061661 3.016193 2.827824 9 C 2.542725 3.445268 2.745172 1.509756 2.149590 10 H 3.016193 3.904100 2.827824 2.203440 3.061661 11 C 2.506945 3.288710 2.676468 3.451415 3.793663 12 H 2.764031 3.662403 2.517658 3.644225 4.234665 13 H 3.487894 4.170059 3.737623 4.361679 4.532092 14 C 3.451415 4.383263 3.793663 2.506945 2.676468 15 H 4.361679 5.348309 4.532092 3.487894 3.737623 16 H 3.644225 4.463969 4.234665 2.764031 2.517658 6 7 8 9 10 6 H 0.000000 7 C 3.445268 0.000000 8 H 3.904100 1.076727 0.000000 9 C 2.132164 3.118941 3.787136 0.000000 10 H 2.434022 3.787136 4.606057 1.076727 0.000000 11 C 4.383263 1.321277 2.076950 3.504721 4.004281 12 H 4.463969 2.097583 3.046223 3.409353 3.624959 13 H 5.348309 2.095078 2.418891 4.353345 4.919210 14 C 3.288710 3.504721 4.004281 1.321277 2.076950 15 H 4.170059 4.353345 4.919210 2.095078 2.418891 16 H 3.662403 3.409353 3.624959 2.097583 3.046223 11 12 13 14 15 11 C 0.000000 12 H 1.074292 0.000000 13 H 1.073297 1.824971 0.000000 14 C 3.656458 3.675430 4.240968 0.000000 15 H 4.240968 4.074217 4.730081 1.073297 0.000000 16 H 3.675430 3.982070 4.074217 1.074292 1.824971 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.747216 1.137569 0.211550 2 1 0 -1.178446 2.071586 -0.131393 3 1 0 -0.814799 1.125541 1.293372 4 6 0 0.747216 1.137569 -0.211550 5 1 0 0.814799 1.125541 -1.293372 6 1 0 1.178446 2.071586 0.131393 7 6 0 -1.510421 -0.018880 -0.388041 8 1 0 -1.819195 0.103519 -1.412257 9 6 0 1.510421 -0.018880 0.388041 10 1 0 1.819195 0.103519 1.412257 11 6 0 -1.810093 -1.132456 0.256876 12 1 0 -1.524640 -1.289944 1.280506 13 1 0 -2.355350 -1.928099 -0.213883 14 6 0 1.810093 -1.132456 -0.256876 15 1 0 2.355350 -1.928099 0.213883 16 1 0 1.524640 -1.289944 -1.280506 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0031842 2.6520915 1.9635407 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3314876304 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) = -231.689803804 A.U. after 12 cycles Convg = 0.4516D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001024632 -0.000813201 -0.001152947 2 1 -0.001247184 -0.000559480 -0.001965874 3 1 0.000165571 -0.001370229 0.000819151 4 6 -0.000940233 0.000224195 0.001451260 5 1 0.000240344 -0.001462614 0.000615584 6 1 0.001109201 0.001522449 0.001478163 7 6 -0.006128754 -0.005282254 0.000960837 8 1 0.000620591 0.000207587 0.001299655 9 6 0.007226265 -0.002377189 0.002918399 10 1 -0.000499509 -0.001052618 -0.000871679 11 6 0.002955602 0.005635326 -0.003756415 12 1 0.000308393 0.000279037 -0.000234321 13 1 0.000395028 -0.000171792 0.000472154 14 6 -0.004552101 0.005506581 -0.001886553 15 1 -0.000290114 -0.000560414 -0.000101322 16 1 -0.000387732 0.000274616 -0.000046092 ------------------------------------------------------------------- Cartesian Forces: Max 0.007226265 RMS 0.002372529 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007556301 RMS 0.001615002 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.47D-03 DEPred=-2.87D-03 R= 8.61D-01 SS= 1.41D+00 RLast= 6.50D-01 DXNew= 8.4853D-01 1.9491D+00 Trust test= 8.61D-01 RLast= 6.50D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00283 0.01256 0.01427 Eigenvalues --- 0.02681 0.02681 0.02691 0.02730 0.03981 Eigenvalues --- 0.04534 0.05384 0.05582 0.09076 0.09595 Eigenvalues --- 0.12102 0.12722 0.14860 0.16000 0.16000 Eigenvalues --- 0.16000 0.16013 0.16096 0.19535 0.21968 Eigenvalues --- 0.22000 0.24200 0.28075 0.28519 0.32859 Eigenvalues --- 0.37020 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37309 0.37666 Eigenvalues --- 0.53930 0.68125 RFO step: Lambda=-1.60577945D-03 EMin= 2.32448071D-03 Quartic linear search produced a step of 0.22971. Iteration 1 RMS(Cart)= 0.08685455 RMS(Int)= 0.00249660 Iteration 2 RMS(Cart)= 0.00367021 RMS(Int)= 0.00009743 Iteration 3 RMS(Cart)= 0.00000710 RMS(Int)= 0.00009732 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00009732 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04925 0.00118 -0.00121 0.00211 0.00090 2.05015 R2 2.04846 0.00008 -0.00025 -0.00091 -0.00116 2.04730 R3 2.93507 0.00451 -0.00501 0.00918 0.00417 2.93924 R4 2.85303 -0.00099 -0.00122 -0.00278 -0.00400 2.84902 R5 2.04846 0.00008 -0.00025 -0.00091 -0.00116 2.04730 R6 2.04925 0.00118 -0.00121 0.00211 0.00090 2.05015 R7 2.85303 -0.00099 -0.00122 -0.00278 -0.00400 2.84902 R8 2.03472 -0.00025 0.00035 -0.00106 -0.00071 2.03401 R9 2.49685 -0.00756 0.00466 -0.01063 -0.00597 2.49089 R10 2.03472 -0.00025 0.00035 -0.00106 -0.00071 2.03401 R11 2.49685 -0.00756 0.00466 -0.01063 -0.00597 2.49089 R12 2.03012 -0.00038 0.00058 -0.00085 -0.00026 2.02985 R13 2.02824 0.00020 -0.00016 0.00018 0.00002 2.02825 R14 2.02824 0.00020 -0.00016 0.00018 0.00002 2.02825 R15 2.03012 -0.00038 0.00058 -0.00085 -0.00026 2.02985 A1 1.87588 0.00023 -0.00321 0.00440 0.00107 1.87695 A2 1.87179 0.00087 0.00199 0.02000 0.02199 1.89378 A3 1.91042 -0.00165 0.00282 -0.00395 -0.00107 1.90935 A4 1.90906 -0.00036 0.00237 -0.00227 0.00003 1.90910 A5 1.93513 -0.00090 0.00708 -0.01104 -0.00404 1.93109 A6 1.95866 0.00182 -0.01096 -0.00567 -0.01662 1.94204 A7 1.90906 -0.00036 0.00237 -0.00227 0.00003 1.90910 A8 1.87179 0.00087 0.00199 0.02000 0.02199 1.89378 A9 1.95866 0.00182 -0.01096 -0.00567 -0.01662 1.94204 A10 1.87588 0.00023 -0.00321 0.00440 0.00107 1.87695 A11 1.93513 -0.00090 0.00708 -0.01104 -0.00404 1.93109 A12 1.91042 -0.00165 0.00282 -0.00395 -0.00107 1.90935 A13 2.02158 -0.00094 0.00020 -0.00136 -0.00145 2.02012 A14 2.17290 0.00158 -0.00131 0.00239 0.00079 2.17369 A15 2.08870 -0.00064 0.00118 -0.00095 -0.00008 2.08863 A16 2.02158 -0.00094 0.00020 -0.00136 -0.00145 2.02012 A17 2.17290 0.00158 -0.00131 0.00239 0.00079 2.17369 A18 2.08870 -0.00064 0.00118 -0.00095 -0.00008 2.08863 A19 2.12748 -0.00041 0.00131 -0.00370 -0.00244 2.12504 A20 2.12458 0.00024 0.00083 0.00060 0.00138 2.12596 A21 2.03112 0.00017 -0.00213 0.00315 0.00098 2.03210 A22 2.12458 0.00024 0.00083 0.00060 0.00138 2.12596 A23 2.12748 -0.00041 0.00131 -0.00370 -0.00244 2.12504 A24 2.03112 0.00017 -0.00213 0.00315 0.00098 2.03210 D1 -1.13581 -0.00036 -0.02689 -0.07087 -0.09772 -1.23353 D2 0.89350 0.00019 -0.02837 -0.05595 -0.08422 0.80929 D3 2.99209 -0.00019 -0.03018 -0.05114 -0.08132 2.91078 D4 3.11807 -0.00091 -0.02541 -0.08580 -0.11122 3.00685 D5 -1.13581 -0.00036 -0.02689 -0.07087 -0.09772 -1.23353 D6 0.96278 -0.00075 -0.02870 -0.06607 -0.09482 0.86797 D7 0.96278 -0.00075 -0.02870 -0.06607 -0.09482 0.86797 D8 2.99209 -0.00019 -0.03018 -0.05114 -0.08132 2.91078 D9 -1.19250 -0.00058 -0.03199 -0.04634 -0.07842 -1.27092 D10 0.68377 0.00169 0.02944 0.14089 0.17032 0.85408 D11 -2.45583 0.00121 0.03614 0.09045 0.12658 -2.32925 D12 2.75032 0.00039 0.03138 0.13712 0.16852 2.91883 D13 -0.38929 -0.00009 0.03808 0.08668 0.12478 -0.26450 D14 -1.39226 0.00056 0.03200 0.12207 0.15406 -1.23820 D15 1.75132 0.00008 0.03870 0.07163 0.11033 1.86165 D16 -1.39226 0.00056 0.03200 0.12207 0.15406 -1.23820 D17 1.75132 0.00008 0.03870 0.07163 0.11033 1.86165 D18 2.75032 0.00039 0.03138 0.13712 0.16852 2.91883 D19 -0.38929 -0.00009 0.03808 0.08668 0.12478 -0.26450 D20 0.68377 0.00169 0.02944 0.14089 0.17032 0.85408 D21 -2.45583 0.00121 0.03614 0.09045 0.12658 -2.32925 D22 0.00395 0.00025 -0.00049 0.02236 0.02187 0.02582 D23 -3.14106 0.00077 -0.00238 0.04252 0.04014 -3.10092 D24 -3.13558 -0.00025 0.00643 -0.02990 -0.02347 3.12414 D25 0.00260 0.00027 0.00454 -0.00974 -0.00519 -0.00260 D26 -3.14106 0.00077 -0.00238 0.04252 0.04014 -3.10092 D27 0.00395 0.00025 -0.00049 0.02236 0.02187 0.02582 D28 0.00260 0.00027 0.00454 -0.00974 -0.00519 -0.00260 D29 -3.13558 -0.00025 0.00643 -0.02990 -0.02347 3.12414 Item Value Threshold Converged? Maximum Force 0.007556 0.000450 NO RMS Force 0.001615 0.000300 NO Maximum Displacement 0.274457 0.001800 NO RMS Displacement 0.087808 0.001200 NO Predicted change in Energy=-1.116540D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506285 -0.495423 0.207870 2 1 0 -1.486994 0.125644 -0.681454 3 1 0 -2.533976 -0.548890 0.546568 4 6 0 -0.636348 0.184166 1.303576 5 1 0 0.408791 0.115869 1.026547 6 1 0 -0.895467 1.236837 1.345210 7 6 0 -0.985689 -1.869492 -0.129597 8 1 0 -0.056513 -1.897166 -0.672182 9 6 0 -0.870206 -0.442878 2.654537 10 1 0 -1.824961 -0.236689 3.106710 11 6 0 -1.563804 -2.997455 0.232237 12 1 0 -2.482828 -3.008718 0.788180 13 1 0 -1.134820 -3.953248 -0.001039 14 6 0 -0.016432 -1.238713 3.267038 15 1 0 -0.243647 -1.691045 4.213481 16 1 0 0.938753 -1.479819 2.838911 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084893 0.000000 3 H 1.083385 1.749058 0.000000 4 C 1.555378 2.160409 2.170582 0.000000 5 H 2.170582 2.551737 3.054858 1.083385 0.000000 6 H 2.160409 2.385796 2.551737 1.084893 1.749058 7 C 1.507637 2.129887 2.144384 2.528544 2.687546 8 H 2.200275 2.477523 3.072624 2.927758 2.674789 9 C 2.528544 3.439837 2.687546 1.507637 2.144384 10 H 2.927758 3.820430 2.674789 2.200275 3.072624 11 C 2.502811 3.254915 2.652453 3.482908 3.770257 12 H 2.758087 3.602184 2.472194 3.724195 4.263955 13 H 3.483989 4.150222 3.721177 4.366771 4.471731 14 C 3.482908 4.428839 3.770257 2.502811 2.652453 15 H 4.366771 5.367184 4.471731 3.483989 3.721177 16 H 3.724194 4.566698 4.263955 2.758087 2.472194 6 7 8 9 10 6 H 0.000000 7 C 3.439837 0.000000 8 H 3.820430 1.076351 0.000000 9 C 2.129887 3.130490 3.720767 0.000000 10 H 2.477523 3.720767 4.490502 1.076351 0.000000 11 C 4.428839 1.318120 2.073773 3.588102 3.994074 12 H 4.566698 2.093221 3.042237 3.559125 3.673215 13 H 5.367184 2.093037 2.416744 4.409626 4.893589 14 C 3.254915 3.588102 3.994073 1.318120 2.073773 15 H 4.150222 4.409626 4.893588 2.093037 2.416744 16 H 3.602184 3.559124 3.673215 2.093221 3.042237 11 12 13 14 15 11 C 0.000000 12 H 1.074152 0.000000 13 H 1.073306 1.825412 0.000000 14 C 3.833739 3.919281 4.393157 0.000000 15 H 4.393156 4.299172 4.865587 1.073306 0.000000 16 H 3.919281 4.272030 4.299172 1.074152 1.825412 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.742769 1.113776 0.230422 2 1 0 -1.191657 2.059489 -0.054393 3 1 0 -0.784067 1.044975 1.310831 4 6 0 0.742769 1.113776 -0.230422 5 1 0 0.784067 1.044975 -1.310831 6 1 0 1.191657 2.059489 0.054393 7 6 0 -1.512215 -0.016915 -0.403979 8 1 0 -1.707798 0.083952 -1.457594 9 6 0 1.512215 -0.016915 0.403979 10 1 0 1.707798 0.083952 1.457594 11 6 0 -1.902897 -1.103919 0.231025 12 1 0 -1.711298 -1.246515 1.278288 13 1 0 -2.417406 -1.899553 -0.273189 14 6 0 1.902897 -1.103919 -0.231025 15 1 0 2.417406 -1.899553 0.273189 16 1 0 1.711298 -1.246515 -1.278288 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1641258 2.5223732 1.9224245 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8077869024 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) = -231.690859065 A.U. after 11 cycles Convg = 0.3961D-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 0.001357570 0.000214925 -0.001670732 2 1 -0.000168151 0.000543097 -0.000765096 3 1 -0.000506369 -0.000746730 0.000307389 4 6 -0.001552032 0.001142232 0.000983383 5 1 0.000692594 -0.000552924 0.000350842 6 1 -0.000046088 0.000952058 0.000007850 7 6 -0.002996572 -0.003622239 0.003059161 8 1 0.000078248 0.000503493 -0.000302124 9 6 0.004060764 -0.003804668 0.000702305 10 1 -0.000223055 0.000507126 -0.000209713 11 6 0.001985147 0.002534301 -0.001407781 12 1 -0.000078997 -0.000077508 -0.000225902 13 1 -0.000360201 -0.000184370 -0.000448633 14 6 -0.002650049 0.002105843 -0.000942327 15 1 0.000339009 0.000332318 0.000373716 16 1 0.000068181 0.000153045 0.000187662 ------------------------------------------------------------------- Cartesian Forces: Max 0.004060764 RMS 0.001458891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003194245 RMS 0.000906662 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.06D-03 DEPred=-1.12D-03 R= 9.45D-01 SS= 1.41D+00 RLast= 5.77D-01 DXNew= 1.4270D+00 1.7306D+00 Trust test= 9.45D-01 RLast= 5.77D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00237 0.00341 0.01260 0.01698 Eigenvalues --- 0.02681 0.02682 0.02724 0.02974 0.04085 Eigenvalues --- 0.04566 0.05370 0.05602 0.08956 0.09373 Eigenvalues --- 0.12235 0.12619 0.15003 0.15991 0.16000 Eigenvalues --- 0.16000 0.16008 0.16141 0.19478 0.21947 Eigenvalues --- 0.22002 0.24300 0.28041 0.28519 0.31378 Eigenvalues --- 0.37108 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37270 0.37631 Eigenvalues --- 0.53930 0.60563 RFO step: Lambda=-6.54041671D-04 EMin= 1.91247438D-03 Quartic linear search produced a step of 0.20963. Iteration 1 RMS(Cart)= 0.10981834 RMS(Int)= 0.00384603 Iteration 2 RMS(Cart)= 0.00577551 RMS(Int)= 0.00008325 Iteration 3 RMS(Cart)= 0.00001221 RMS(Int)= 0.00008259 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008259 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05015 0.00094 0.00019 0.00225 0.00244 2.05259 R2 2.04730 0.00061 -0.00024 0.00104 0.00079 2.04810 R3 2.93924 0.00177 0.00087 0.00453 0.00541 2.94465 R4 2.84902 0.00015 -0.00084 0.00117 0.00033 2.84935 R5 2.04730 0.00061 -0.00024 0.00104 0.00079 2.04810 R6 2.05015 0.00094 0.00019 0.00225 0.00244 2.05259 R7 2.84902 0.00015 -0.00084 0.00117 0.00033 2.84935 R8 2.03401 0.00021 -0.00015 0.00027 0.00012 2.03413 R9 2.49089 -0.00319 -0.00125 -0.00530 -0.00655 2.48433 R10 2.03401 0.00021 -0.00015 0.00027 0.00012 2.03413 R11 2.49089 -0.00319 -0.00125 -0.00530 -0.00655 2.48433 R12 2.02985 -0.00005 -0.00006 -0.00019 -0.00025 2.02961 R13 2.02825 0.00012 0.00000 0.00015 0.00016 2.02841 R14 2.02825 0.00012 0.00000 0.00015 0.00016 2.02841 R15 2.02985 -0.00005 -0.00006 -0.00019 -0.00025 2.02961 A1 1.87695 0.00036 0.00022 0.00234 0.00254 1.87949 A2 1.89378 -0.00079 0.00461 0.00242 0.00701 1.90080 A3 1.90935 -0.00044 -0.00022 0.00281 0.00260 1.91195 A4 1.90910 -0.00012 0.00001 0.00011 0.00006 1.90915 A5 1.93109 -0.00120 -0.00085 -0.01115 -0.01202 1.91907 A6 1.94204 0.00213 -0.00348 0.00368 0.00017 1.94221 A7 1.90910 -0.00012 0.00001 0.00011 0.00006 1.90915 A8 1.89378 -0.00079 0.00461 0.00242 0.00701 1.90080 A9 1.94204 0.00213 -0.00348 0.00368 0.00017 1.94221 A10 1.87695 0.00036 0.00022 0.00234 0.00254 1.87949 A11 1.93109 -0.00120 -0.00085 -0.01115 -0.01202 1.91907 A12 1.90935 -0.00044 -0.00022 0.00281 0.00260 1.91195 A13 2.02012 -0.00139 -0.00030 -0.00579 -0.00634 2.01378 A14 2.17369 0.00176 0.00017 0.00674 0.00665 2.18034 A15 2.08863 -0.00035 -0.00002 0.00070 0.00043 2.08906 A16 2.02012 -0.00139 -0.00030 -0.00579 -0.00634 2.01378 A17 2.17369 0.00176 0.00017 0.00674 0.00665 2.18034 A18 2.08863 -0.00035 -0.00002 0.00070 0.00043 2.08906 A19 2.12504 0.00000 -0.00051 -0.00099 -0.00158 2.12346 A20 2.12596 0.00016 0.00029 0.00062 0.00083 2.12679 A21 2.03210 -0.00015 0.00020 0.00069 0.00081 2.03291 A22 2.12596 0.00016 0.00029 0.00062 0.00083 2.12679 A23 2.12504 0.00000 -0.00051 -0.00099 -0.00158 2.12346 A24 2.03210 -0.00015 0.00020 0.00069 0.00081 2.03291 D1 -1.23353 -0.00016 -0.02048 0.01835 -0.00213 -1.23565 D2 0.80929 -0.00025 -0.01765 0.02259 0.00496 0.81424 D3 2.91078 0.00001 -0.01705 0.02991 0.01287 2.92364 D4 3.00685 -0.00008 -0.02332 0.01412 -0.00921 2.99764 D5 -1.23353 -0.00016 -0.02048 0.01835 -0.00213 -1.23565 D6 0.86797 0.00010 -0.01988 0.02567 0.00578 0.87375 D7 0.86797 0.00010 -0.01988 0.02567 0.00578 0.87375 D8 2.91078 0.00001 -0.01705 0.02991 0.01287 2.92364 D9 -1.27092 0.00028 -0.01644 0.03722 0.02078 -1.25014 D10 0.85408 0.00019 0.03570 0.06396 0.09970 0.95378 D11 -2.32925 0.00085 0.02654 0.11034 0.13686 -2.19239 D12 2.91883 -0.00036 0.03533 0.06185 0.09718 3.01601 D13 -0.26450 0.00030 0.02616 0.10823 0.13434 -0.13016 D14 -1.23820 0.00012 0.03230 0.05680 0.08914 -1.14906 D15 1.86165 0.00078 0.02313 0.10318 0.12630 1.98795 D16 -1.23820 0.00012 0.03230 0.05680 0.08914 -1.14906 D17 1.86165 0.00078 0.02313 0.10318 0.12630 1.98795 D18 2.91883 -0.00036 0.03533 0.06185 0.09718 3.01601 D19 -0.26450 0.00030 0.02616 0.10823 0.13434 -0.13016 D20 0.85408 0.00019 0.03570 0.06396 0.09970 0.95378 D21 -2.32925 0.00085 0.02654 0.11034 0.13686 -2.19239 D22 0.02582 -0.00013 0.00458 -0.01733 -0.01278 0.01304 D23 -3.10092 -0.00083 0.00841 -0.04464 -0.03626 -3.13717 D24 3.12414 0.00054 -0.00492 0.03062 0.02573 -3.13332 D25 -0.00260 -0.00016 -0.00109 0.00331 0.00225 -0.00034 D26 -3.10092 -0.00083 0.00841 -0.04464 -0.03626 -3.13717 D27 0.02582 -0.00013 0.00458 -0.01733 -0.01278 0.01304 D28 -0.00260 -0.00016 -0.00109 0.00330 0.00225 -0.00034 D29 3.12414 0.00054 -0.00492 0.03062 0.02573 -3.13332 Item Value Threshold Converged? Maximum Force 0.003194 0.000450 NO RMS Force 0.000907 0.000300 NO Maximum Displacement 0.376600 0.001800 NO RMS Displacement 0.108745 0.001200 NO Predicted change in Energy=-4.059345D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.506189 -0.515765 0.218386 2 1 0 -1.490979 0.099412 -0.676666 3 1 0 -2.532568 -0.571921 0.561939 4 6 0 -0.630680 0.164288 1.313430 5 1 0 0.414343 0.090322 1.035779 6 1 0 -0.885180 1.219084 1.362699 7 6 0 -0.997122 -1.896574 -0.109812 8 1 0 -0.026604 -1.932262 -0.574024 9 6 0 -0.850814 -0.471338 2.662881 10 1 0 -1.834877 -0.341127 3.079221 11 6 0 -1.643919 -3.014837 0.134018 12 1 0 -2.616858 -3.015739 0.588892 13 1 0 -1.232285 -3.973752 -0.117386 14 6 0 0.053845 -1.152668 3.330483 15 1 0 -0.157939 -1.588497 4.288275 16 1 0 1.047399 -1.295644 2.948478 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086183 0.000000 3 H 1.083806 1.752067 0.000000 4 C 1.558239 2.169057 2.173457 0.000000 5 H 2.173457 2.561796 3.057347 1.083806 0.000000 6 H 2.169057 2.404094 2.561796 1.086183 1.752067 7 C 1.507812 2.132881 2.136246 2.531215 2.693022 8 H 2.196258 2.506517 3.069331 2.884946 2.622355 9 C 2.531215 3.447919 2.693022 1.507812 2.136246 10 H 2.884946 3.797240 2.622355 2.196258 3.069331 11 C 2.504286 3.221669 2.634512 3.538997 3.832966 12 H 2.760567 3.545901 2.445420 3.818695 4.362970 13 H 3.485031 4.119513 3.704682 4.419562 4.534078 14 C 3.538997 4.473414 3.832966 2.504286 2.634512 15 H 4.419563 5.410793 4.534079 3.485031 3.704682 16 H 3.818695 4.640174 4.362969 2.760567 2.445420 6 7 8 9 10 6 H 0.000000 7 C 3.447919 0.000000 8 H 3.797240 1.076417 0.000000 9 C 2.132881 3.120982 3.645707 0.000000 10 H 2.506517 3.645707 4.375816 1.076417 0.000000 11 C 4.473414 1.314653 2.070991 3.673358 3.982389 12 H 4.640174 2.089081 3.039032 3.727508 3.737217 13 H 5.410793 2.090461 2.414511 4.488018 4.876206 14 C 3.221669 3.673358 3.982388 1.314653 2.070991 15 H 4.119513 4.488018 4.876205 2.090461 2.414511 16 H 3.545901 3.727508 3.737216 2.089081 3.039032 11 12 13 14 15 11 C 0.000000 12 H 1.074021 0.000000 13 H 1.073389 1.825831 0.000000 14 C 4.070316 4.256760 4.636857 0.000000 15 H 4.636857 4.665698 5.123818 1.073389 0.000000 16 H 4.256760 4.685419 4.665698 1.074021 1.825831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.750056 1.094379 0.210816 2 1 0 -1.198991 2.037965 -0.085655 3 1 0 -0.820477 1.020856 1.289829 4 6 0 0.750056 1.094379 -0.210816 5 1 0 0.820477 1.020856 -1.289829 6 1 0 1.198991 2.037965 0.085655 7 6 0 -1.499333 -0.044969 -0.432588 8 1 0 -1.589071 0.008440 -1.503927 9 6 0 1.499333 -0.044969 0.432588 10 1 0 1.589071 0.008440 1.503927 11 6 0 -2.023772 -1.061794 0.214979 12 1 0 -1.959506 -1.143089 1.283988 13 1 0 -2.544934 -1.849867 -0.294428 14 6 0 2.023772 -1.061794 -0.214979 15 1 0 2.544934 -1.849867 0.294428 16 1 0 1.959506 -1.143089 -1.283988 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3796272 2.3618038 1.8597593 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 219.7927958485 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) = -231.691279956 A.U. after 12 cycles Convg = 0.3745D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001666072 0.000244822 0.001461465 2 1 0.000368455 0.000021909 0.000061131 3 1 -0.000607025 0.000531746 0.000065559 4 6 -0.001501338 -0.001394507 -0.000879200 5 1 0.000475628 0.000385254 -0.000529987 6 1 -0.000354577 -0.000118770 -0.000012073 7 6 -0.000392528 0.000735889 -0.001084078 8 1 0.000635419 0.000110366 0.000436223 9 6 0.000091561 0.001364581 0.000020278 10 1 -0.000590177 -0.000426125 -0.000276308 11 6 -0.000715470 -0.000588257 -0.001039518 12 1 -0.000059058 -0.000452608 0.000575675 13 1 -0.000061335 -0.000060204 0.000360878 14 6 0.000706331 0.000652073 0.001007208 15 1 0.000113886 -0.000306569 -0.000175127 16 1 0.000224155 -0.000699600 0.000007874 ------------------------------------------------------------------- Cartesian Forces: Max 0.001666072 RMS 0.000672686 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001769895 RMS 0.000543808 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 5 6 DE= -4.21D-04 DEPred=-4.06D-04 R= 1.04D+00 SS= 1.41D+00 RLast= 4.08D-01 DXNew= 2.4000D+00 1.2226D+00 Trust test= 1.04D+00 RLast= 4.08D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00115 0.00237 0.00393 0.01261 0.01793 Eigenvalues --- 0.02681 0.02682 0.02741 0.03652 0.04094 Eigenvalues --- 0.04732 0.05353 0.05663 0.08971 0.09491 Eigenvalues --- 0.12158 0.12617 0.14888 0.16000 0.16000 Eigenvalues --- 0.16000 0.16009 0.16113 0.20126 0.21928 Eigenvalues --- 0.21952 0.22000 0.28042 0.28519 0.31791 Eigenvalues --- 0.36980 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37336 0.37610 Eigenvalues --- 0.53930 0.64374 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.81482432D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21921 -0.21921 Iteration 1 RMS(Cart)= 0.15364429 RMS(Int)= 0.00892508 Iteration 2 RMS(Cart)= 0.01212149 RMS(Int)= 0.00005160 Iteration 3 RMS(Cart)= 0.00005280 RMS(Int)= 0.00002263 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002263 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05259 -0.00003 0.00053 0.00021 0.00074 2.05333 R2 2.04810 0.00057 0.00017 0.00148 0.00166 2.04975 R3 2.94465 -0.00129 0.00119 -0.00418 -0.00300 2.94165 R4 2.84935 0.00020 0.00007 0.00227 0.00235 2.85170 R5 2.04810 0.00057 0.00017 0.00148 0.00166 2.04975 R6 2.05259 -0.00003 0.00053 0.00021 0.00074 2.05333 R7 2.84935 0.00020 0.00007 0.00227 0.00235 2.85170 R8 2.03413 0.00038 0.00003 0.00099 0.00102 2.03515 R9 2.48433 0.00133 -0.00144 0.00197 0.00054 2.48487 R10 2.03413 0.00038 0.00003 0.00099 0.00102 2.03515 R11 2.48433 0.00133 -0.00144 0.00197 0.00054 2.48487 R12 2.02961 0.00030 -0.00005 0.00070 0.00065 2.03025 R13 2.02841 -0.00005 0.00003 -0.00029 -0.00025 2.02816 R14 2.02841 -0.00005 0.00003 -0.00029 -0.00025 2.02816 R15 2.02961 0.00030 -0.00005 0.00070 0.00065 2.03025 A1 1.87949 0.00023 0.00056 -0.00056 -0.00001 1.87949 A2 1.90080 -0.00091 0.00154 -0.00549 -0.00395 1.89685 A3 1.91195 -0.00050 0.00057 -0.00348 -0.00291 1.90904 A4 1.90915 -0.00039 0.00001 0.00172 0.00172 1.91087 A5 1.91907 -0.00026 -0.00264 -0.00067 -0.00333 1.91575 A6 1.94221 0.00177 0.00004 0.00815 0.00819 1.95039 A7 1.90915 -0.00039 0.00001 0.00172 0.00172 1.91087 A8 1.90080 -0.00091 0.00154 -0.00549 -0.00395 1.89685 A9 1.94221 0.00177 0.00004 0.00815 0.00819 1.95039 A10 1.87949 0.00023 0.00056 -0.00056 -0.00001 1.87949 A11 1.91907 -0.00026 -0.00264 -0.00067 -0.00333 1.91575 A12 1.91195 -0.00050 0.00057 -0.00348 -0.00291 1.90904 A13 2.01378 -0.00035 -0.00139 -0.00342 -0.00486 2.00892 A14 2.18034 0.00038 0.00146 0.00284 0.00425 2.18459 A15 2.08906 -0.00003 0.00009 0.00057 0.00062 2.08968 A16 2.01378 -0.00035 -0.00139 -0.00342 -0.00486 2.00892 A17 2.18034 0.00038 0.00146 0.00284 0.00425 2.18459 A18 2.08906 -0.00003 0.00009 0.00057 0.00062 2.08968 A19 2.12346 0.00044 -0.00035 0.00186 0.00146 2.12491 A20 2.12679 -0.00001 0.00018 -0.00033 -0.00020 2.12659 A21 2.03291 -0.00043 0.00018 -0.00138 -0.00126 2.03166 A22 2.12679 -0.00001 0.00018 -0.00033 -0.00020 2.12659 A23 2.12346 0.00044 -0.00035 0.00186 0.00146 2.12491 A24 2.03291 -0.00043 0.00018 -0.00138 -0.00126 2.03166 D1 -1.23565 0.00036 -0.00047 0.08439 0.08393 -1.15172 D2 0.81424 -0.00010 0.00109 0.08154 0.08263 0.89687 D3 2.92364 -0.00021 0.00282 0.07874 0.08155 3.00520 D4 2.99764 0.00082 -0.00202 0.08724 0.08523 3.08287 D5 -1.23565 0.00036 -0.00047 0.08439 0.08393 -1.15172 D6 0.87375 0.00026 0.00127 0.08159 0.08286 0.95661 D7 0.87375 0.00026 0.00127 0.08159 0.08286 0.95661 D8 2.92364 -0.00021 0.00282 0.07874 0.08156 3.00520 D9 -1.25014 -0.00031 0.00455 0.07594 0.08048 -1.16966 D10 0.95378 0.00022 0.02185 0.12979 0.15165 1.10543 D11 -2.19239 0.00003 0.03000 0.12729 0.15727 -2.03512 D12 3.01601 0.00005 0.02130 0.12662 0.14793 -3.11924 D13 -0.13016 -0.00014 0.02945 0.12411 0.15356 0.02340 D14 -1.14906 0.00055 0.01954 0.13373 0.15328 -0.99578 D15 1.98795 0.00037 0.02769 0.13122 0.15890 2.14685 D16 -1.14906 0.00055 0.01954 0.13373 0.15328 -0.99578 D17 1.98795 0.00037 0.02769 0.13122 0.15890 2.14685 D18 3.01601 0.00005 0.02130 0.12662 0.14793 -3.11924 D19 -0.13016 -0.00014 0.02945 0.12411 0.15356 0.02340 D20 0.95378 0.00022 0.02185 0.12979 0.15165 1.10543 D21 -2.19239 0.00003 0.03000 0.12729 0.15727 -2.03512 D22 0.01304 -0.00035 -0.00280 -0.01622 -0.01904 -0.00600 D23 -3.13717 0.00036 -0.00795 0.00560 -0.00236 -3.13953 D24 -3.13332 -0.00055 0.00564 -0.01884 -0.01319 3.13668 D25 -0.00034 0.00017 0.00049 0.00299 0.00349 0.00315 D26 -3.13717 0.00036 -0.00795 0.00560 -0.00236 -3.13953 D27 0.01304 -0.00035 -0.00280 -0.01622 -0.01904 -0.00600 D28 -0.00034 0.00017 0.00049 0.00299 0.00349 0.00315 D29 -3.13332 -0.00055 0.00564 -0.01884 -0.01319 3.13668 Item Value Threshold Converged? Maximum Force 0.001770 0.000450 NO RMS Force 0.000544 0.000300 NO Maximum Displacement 0.516734 0.001800 NO RMS Displacement 0.151868 0.001200 NO Predicted change in Energy=-2.624216D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.496894 -0.537672 0.225733 2 1 0 -1.440366 0.059901 -0.680004 3 1 0 -2.534411 -0.560443 0.541291 4 6 0 -0.633926 0.143972 1.327467 5 1 0 0.411205 0.113612 1.038819 6 1 0 -0.925678 1.188005 1.401789 7 6 0 -1.022226 -1.939521 -0.068807 8 1 0 0.008618 -2.018964 -0.370272 9 6 0 -0.812220 -0.522542 2.669561 10 1 0 -1.826353 -0.559729 3.030094 11 6 0 -1.762113 -3.023212 0.016284 12 1 0 -2.792451 -2.982028 0.317891 13 1 0 -1.367974 -3.996750 -0.204528 14 6 0 0.156736 -1.037501 3.394131 15 1 0 -0.031356 -1.501947 4.343230 16 1 0 1.178980 -1.022200 3.063915 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086577 0.000000 3 H 1.084683 1.753089 0.000000 4 C 1.556653 2.165030 2.173964 0.000000 5 H 2.173964 2.526964 3.062440 1.084683 0.000000 6 H 2.165030 2.423094 2.526964 1.086577 1.753089 7 C 1.509054 2.132156 2.135598 2.537972 2.738049 8 H 2.194542 2.552874 3.070054 2.823733 2.587565 9 C 2.537972 3.457368 2.738049 1.509054 2.135598 10 H 2.823733 3.781237 2.587565 2.194542 3.070054 11 C 2.508410 3.177094 2.633878 3.608748 3.950767 12 H 2.768002 3.475235 2.445519 3.930693 4.512885 13 H 3.488118 4.085062 3.704730 4.475646 4.648275 14 C 3.608748 4.511496 3.950767 2.508410 2.633878 15 H 4.475646 5.445875 4.648275 3.488118 3.704730 16 H 3.930693 4.695620 4.512885 2.768002 2.445519 6 7 8 9 10 6 H 0.000000 7 C 3.457368 0.000000 8 H 3.781237 1.076955 0.000000 9 C 2.132156 3.090403 3.486207 0.000000 10 H 2.552874 3.486207 4.130251 1.076955 0.000000 11 C 4.511496 1.314938 2.072060 3.767696 3.893062 12 H 4.695620 2.090467 3.040896 3.937097 3.762569 13 H 5.445875 2.090491 2.415391 4.543057 4.741941 14 C 3.177094 3.767696 3.893063 1.314938 2.072060 15 H 4.085062 4.543057 4.741941 2.090491 2.415391 16 H 3.475234 3.937097 3.762569 2.090467 3.040896 11 12 13 14 15 11 C 0.000000 12 H 1.074364 0.000000 13 H 1.073256 1.825299 0.000000 14 C 4.362899 4.684244 4.902269 0.000000 15 H 4.902269 5.100749 5.356556 1.073256 0.000000 16 H 4.684244 5.210934 5.100749 1.074364 1.825299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.759297 1.074155 0.171057 2 1 0 -1.196901 2.001713 -0.187813 3 1 0 -0.887619 1.044135 1.247705 4 6 0 0.759297 1.074155 -0.171057 5 1 0 0.887619 1.044135 -1.247704 6 1 0 1.196901 2.001713 0.187813 7 6 0 -1.474859 -0.094533 -0.460910 8 1 0 -1.384747 -0.160432 -1.532064 9 6 0 1.474859 -0.094533 0.460910 10 1 0 1.384747 -0.160433 1.532064 11 6 0 -2.173023 -0.997820 0.191547 12 1 0 -2.280515 -0.965904 1.260044 13 1 0 -2.659916 -1.810324 -0.313082 14 6 0 2.173024 -0.997820 -0.191547 15 1 0 2.659916 -1.810324 0.313082 16 1 0 2.280515 -0.965904 -1.260044 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7028109 2.1927762 1.7852798 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6505544940 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) = -231.691596936 A.U. after 12 cycles Convg = 0.5504D-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 0.001149101 -0.000206075 0.002164164 2 1 0.000231949 0.000144349 0.000123947 3 1 -0.000217954 0.000759748 -0.000187490 4 6 -0.000819939 -0.002091110 -0.001000714 5 1 0.000019143 0.000627736 -0.000515222 6 1 -0.000242796 -0.000068642 -0.000162289 7 6 0.001145675 0.001257771 -0.000507898 8 1 0.000007464 -0.000256801 0.000038103 9 6 -0.001448816 0.000857799 -0.000563579 10 1 0.000054735 -0.000177274 0.000181745 11 6 -0.000427661 -0.000218888 0.000555014 12 1 -0.000210263 -0.000267692 -0.000035318 13 1 -0.000145966 0.000007391 -0.000175581 14 6 0.000526110 -0.000468170 -0.000207036 15 1 0.000119658 0.000176208 0.000082594 16 1 0.000259561 -0.000076350 0.000209560 ------------------------------------------------------------------- Cartesian Forces: Max 0.002164164 RMS 0.000668471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002781412 RMS 0.000440405 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 6 7 DE= -3.17D-04 DEPred=-2.62D-04 R= 1.21D+00 SS= 1.41D+00 RLast= 5.89D-01 DXNew= 2.4000D+00 1.7672D+00 Trust test= 1.21D+00 RLast= 5.89D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00100 0.00237 0.00393 0.01264 0.01802 Eigenvalues --- 0.02681 0.02682 0.02712 0.03868 0.04046 Eigenvalues --- 0.04635 0.05343 0.05538 0.09047 0.09505 Eigenvalues --- 0.12154 0.12668 0.14929 0.15997 0.16000 Eigenvalues --- 0.16000 0.16000 0.16233 0.19423 0.21963 Eigenvalues --- 0.22000 0.22106 0.28053 0.28519 0.32893 Eigenvalues --- 0.36875 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37310 0.37623 Eigenvalues --- 0.53930 0.63700 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-2.93006524D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19040 -0.37971 0.18931 Iteration 1 RMS(Cart)= 0.04642595 RMS(Int)= 0.00083097 Iteration 2 RMS(Cart)= 0.00116406 RMS(Int)= 0.00002111 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00002111 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05333 -0.00001 -0.00032 0.00056 0.00024 2.05357 R2 2.04975 0.00014 0.00017 0.00033 0.00049 2.05025 R3 2.94165 -0.00278 -0.00159 -0.00768 -0.00928 2.93237 R4 2.85170 -0.00034 0.00038 -0.00119 -0.00081 2.85089 R5 2.04975 0.00014 0.00017 0.00033 0.00049 2.05025 R6 2.05333 -0.00001 -0.00032 0.00056 0.00024 2.05357 R7 2.85170 -0.00034 0.00038 -0.00119 -0.00081 2.85089 R8 2.03515 0.00002 0.00017 -0.00020 -0.00003 2.03512 R9 2.48487 0.00086 0.00134 -0.00066 0.00068 2.48555 R10 2.03515 0.00002 0.00017 -0.00020 -0.00003 2.03512 R11 2.48487 0.00086 0.00134 -0.00066 0.00068 2.48555 R12 2.03025 0.00018 0.00017 0.00020 0.00037 2.03062 R13 2.02816 -0.00002 -0.00008 0.00003 -0.00005 2.02811 R14 2.02816 -0.00002 -0.00008 0.00003 -0.00005 2.02811 R15 2.03025 0.00018 0.00017 0.00020 0.00037 2.03062 A1 1.87949 -0.00006 -0.00048 -0.00240 -0.00288 1.87661 A2 1.89685 -0.00036 -0.00208 -0.00393 -0.00600 1.89085 A3 1.90904 0.00002 -0.00105 -0.00172 -0.00274 1.90630 A4 1.91087 -0.00020 0.00032 -0.00011 0.00016 1.91103 A5 1.91575 0.00029 0.00164 0.00332 0.00493 1.92068 A6 1.95039 0.00029 0.00153 0.00450 0.00602 1.95641 A7 1.91087 -0.00020 0.00032 -0.00011 0.00016 1.91103 A8 1.89685 -0.00036 -0.00208 -0.00393 -0.00600 1.89085 A9 1.95039 0.00029 0.00153 0.00450 0.00602 1.95641 A10 1.87949 -0.00006 -0.00048 -0.00240 -0.00288 1.87661 A11 1.91575 0.00029 0.00164 0.00332 0.00493 1.92068 A12 1.90904 0.00002 -0.00105 -0.00172 -0.00274 1.90630 A13 2.00892 0.00058 0.00028 0.00276 0.00308 2.01200 A14 2.18459 -0.00064 -0.00045 -0.00207 -0.00247 2.18212 A15 2.08968 0.00007 0.00004 -0.00069 -0.00061 2.08907 A16 2.00892 0.00058 0.00028 0.00276 0.00308 2.01200 A17 2.18459 -0.00064 -0.00045 -0.00207 -0.00247 2.18212 A18 2.08968 0.00007 0.00004 -0.00069 -0.00061 2.08907 A19 2.12491 0.00032 0.00058 0.00144 0.00199 2.12690 A20 2.12659 -0.00007 -0.00019 -0.00042 -0.00064 2.12595 A21 2.03166 -0.00025 -0.00039 -0.00091 -0.00133 2.03033 A22 2.12659 -0.00007 -0.00019 -0.00042 -0.00064 2.12595 A23 2.12491 0.00032 0.00058 0.00144 0.00199 2.12690 A24 2.03166 -0.00025 -0.00039 -0.00091 -0.00133 2.03033 D1 -1.15172 0.00029 0.01638 0.04410 0.06049 -1.09124 D2 0.89687 -0.00010 0.01479 0.03890 0.05371 0.95058 D3 3.00520 -0.00014 0.01309 0.03699 0.05008 3.05528 D4 3.08287 0.00067 0.01797 0.04929 0.06727 -3.13305 D5 -1.15172 0.00029 0.01638 0.04410 0.06049 -1.09124 D6 0.95661 0.00025 0.01468 0.04218 0.05686 1.01346 D7 0.95661 0.00025 0.01468 0.04218 0.05686 1.01346 D8 3.00520 -0.00014 0.01309 0.03699 0.05008 3.05528 D9 -1.16966 -0.00017 0.01139 0.03507 0.04645 -1.12321 D10 1.10543 -0.00013 0.01000 0.01265 0.02264 1.12808 D11 -2.03512 -0.00015 0.00404 0.01922 0.02327 -2.01185 D12 -3.11924 -0.00002 0.00977 0.01067 0.02042 -3.09882 D13 0.02340 -0.00004 0.00380 0.01724 0.02104 0.04444 D14 -0.99578 0.00012 0.01231 0.01583 0.02814 -0.96764 D15 2.14685 0.00010 0.00634 0.02240 0.02877 2.17562 D16 -0.99578 0.00012 0.01231 0.01583 0.02814 -0.96764 D17 2.14685 0.00010 0.00634 0.02240 0.02877 2.17562 D18 -3.11924 -0.00002 0.00977 0.01067 0.02042 -3.09882 D19 0.02340 -0.00004 0.00380 0.01724 0.02104 0.04444 D20 1.10543 -0.00013 0.01000 0.01265 0.02264 1.12808 D21 -2.03512 -0.00015 0.00404 0.01922 0.02327 -2.01185 D22 -0.00600 0.00006 -0.00121 0.00357 0.00238 -0.00362 D23 -3.13953 -0.00017 0.00641 -0.01472 -0.00829 3.13536 D24 3.13668 0.00004 -0.00738 0.01042 0.00302 3.13971 D25 0.00315 -0.00019 0.00024 -0.00787 -0.00764 -0.00449 D26 -3.13953 -0.00017 0.00642 -0.01472 -0.00829 3.13536 D27 -0.00600 0.00006 -0.00121 0.00357 0.00237 -0.00362 D28 0.00315 -0.00019 0.00024 -0.00787 -0.00764 -0.00449 D29 3.13668 0.00004 -0.00738 0.01042 0.00302 3.13971 Item Value Threshold Converged? Maximum Force 0.002781 0.000450 NO RMS Force 0.000440 0.000300 NO Maximum Displacement 0.146823 0.001800 NO RMS Displacement 0.046387 0.001200 NO Predicted change in Energy=-6.396231D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.486105 -0.543238 0.224296 2 1 0 -1.396321 0.045849 -0.684459 3 1 0 -2.532192 -0.542457 0.512050 4 6 0 -0.643282 0.139539 1.333969 5 1 0 0.401697 0.146490 1.042299 6 1 0 -0.965659 1.173699 1.420606 7 6 0 -1.026417 -1.953593 -0.050560 8 1 0 0.015099 -2.056580 -0.304410 9 6 0 -0.802932 -0.544041 2.669329 10 1 0 -1.816698 -0.634718 3.021264 11 6 0 -1.793772 -3.020734 -0.001735 12 1 0 -2.836735 -2.958428 0.249310 13 1 0 -1.412760 -4.001586 -0.212877 14 6 0 0.184773 -1.014701 3.399346 15 1 0 0.012127 -1.488012 4.346972 16 1 0 1.208750 -0.944505 3.081194 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086701 0.000000 3 H 1.084943 1.751554 0.000000 4 C 1.551744 2.156362 2.169943 0.000000 5 H 2.169943 2.494933 3.059987 1.084943 0.000000 6 H 2.156362 2.426688 2.494933 1.086701 1.751554 7 C 1.508628 2.129888 2.138970 2.538683 2.764814 8 H 2.196212 2.560615 3.073738 2.817923 2.610862 9 C 2.538683 3.456584 2.764814 1.508628 2.138970 10 H 2.817923 3.791078 2.610862 2.196212 3.073738 11 C 2.506737 3.166703 2.636493 3.618709 3.992668 12 H 2.767303 3.460115 2.449224 3.947800 4.555962 13 H 3.486642 4.074848 3.707320 4.487065 4.698325 14 C 3.618709 4.505784 3.992668 2.506737 2.636493 15 H 4.487065 5.445342 4.698325 3.486642 3.707320 16 H 3.947800 4.684798 4.555962 2.767303 2.449224 6 7 8 9 10 6 H 0.000000 7 C 3.456584 0.000000 8 H 3.791078 1.076941 0.000000 9 C 2.129888 3.071576 3.435124 0.000000 10 H 2.560615 3.435124 4.054291 1.076941 0.000000 11 C 4.505784 1.315297 2.072008 3.774964 3.851249 12 H 4.684798 2.092096 3.041856 3.977702 3.758169 13 H 5.445342 2.090427 2.414583 4.542425 4.686004 14 C 3.166703 3.774964 3.851249 1.315297 2.072008 15 H 4.074848 4.542425 4.686004 2.090427 2.414583 16 H 3.460115 3.977701 3.758168 2.092096 3.041856 11 12 13 14 15 11 C 0.000000 12 H 1.074559 0.000000 13 H 1.073230 1.824692 0.000000 14 C 4.416578 4.778108 4.951945 0.000000 15 H 4.951945 5.202785 5.398202 1.073230 0.000000 16 H 4.778108 5.333048 5.202784 1.074559 1.824692 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760940 1.070998 0.151486 2 1 0 -1.188414 1.988182 -0.244694 3 1 0 -0.916342 1.075367 1.225233 4 6 0 0.760940 1.070998 -0.151486 5 1 0 0.916342 1.075367 -1.225233 6 1 0 1.188414 1.988182 0.244694 7 6 0 -1.462804 -0.112140 -0.467812 8 1 0 -1.328921 -0.221566 -1.530781 9 6 0 1.462804 -0.112140 0.467812 10 1 0 1.328921 -0.221566 1.530781 11 6 0 -2.200195 -0.981044 0.188897 12 1 0 -2.355646 -0.906177 1.249513 13 1 0 -2.681705 -1.802691 -0.305944 14 6 0 2.200195 -0.981044 -0.188897 15 1 0 2.681705 -1.802691 0.305944 16 1 0 2.355645 -0.906177 -1.249513 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7837236 2.1682924 1.7747520 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5854489882 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) = -231.691660367 A.U. after 11 cycles Convg = 0.2211D-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 0.000336181 0.000006177 0.000509642 2 1 -0.000091939 0.000152557 -0.000129114 3 1 -0.000020797 -0.000085382 -0.000160279 4 6 -0.000268834 -0.000476198 -0.000271602 5 1 0.000021073 0.000083461 0.000161251 6 1 0.000040072 0.000209407 -0.000054208 7 6 0.000423414 0.000548408 0.000253443 8 1 -0.000068995 0.000006965 0.000015549 9 6 -0.000504060 0.000014441 -0.000538486 10 1 0.000066980 0.000007088 -0.000022672 11 6 -0.000368050 -0.000220858 -0.000366384 12 1 0.000013795 -0.000067477 0.000185901 13 1 -0.000020386 -0.000082126 0.000143674 14 6 0.000364135 0.000248165 0.000352547 15 1 0.000054489 -0.000155881 -0.000023133 16 1 0.000022920 -0.000188749 -0.000056131 ------------------------------------------------------------------- Cartesian Forces: Max 0.000548408 RMS 0.000240615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000547560 RMS 0.000161357 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 7 8 DE= -6.34D-05 DEPred=-6.40D-05 R= 9.92D-01 SS= 1.41D+00 RLast= 1.90D-01 DXNew= 2.9721D+00 5.6980D-01 Trust test= 9.92D-01 RLast= 1.90D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 0 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 743103 trying DSYEV. Eigenvalues --- 0.00121 0.00237 0.00330 0.01262 0.01832 Eigenvalues --- 0.02681 0.02681 0.02701 0.04002 0.04152 Eigenvalues --- 0.04706 0.05343 0.05488 0.09096 0.09822 Eigenvalues --- 0.12160 0.12709 0.14965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16028 0.16147 0.19752 0.21965 Eigenvalues --- 0.22000 0.22274 0.27610 0.28519 0.29811 Eigenvalues --- 0.36873 0.37223 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37264 0.37722 Eigenvalues --- 0.53930 0.62610 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-4.00496646D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89023 0.08264 -0.07997 0.10710 Iteration 1 RMS(Cart)= 0.01814475 RMS(Int)= 0.00010579 Iteration 2 RMS(Cart)= 0.00015642 RMS(Int)= 0.00000904 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000904 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05357 0.00018 -0.00031 0.00069 0.00039 2.05396 R2 2.05025 -0.00002 -0.00018 0.00006 -0.00012 2.05012 R3 2.93237 -0.00055 0.00052 -0.00161 -0.00109 2.93128 R4 2.85089 -0.00022 -0.00001 -0.00089 -0.00090 2.84999 R5 2.05025 -0.00002 -0.00018 0.00006 -0.00012 2.05012 R6 2.05357 0.00018 -0.00031 0.00069 0.00039 2.05396 R7 2.85089 -0.00022 -0.00001 -0.00089 -0.00090 2.84999 R8 2.03512 -0.00007 -0.00004 -0.00019 -0.00022 2.03490 R9 2.48555 0.00052 0.00061 0.00014 0.00075 2.48630 R10 2.03512 -0.00007 -0.00004 -0.00019 -0.00022 2.03490 R11 2.48555 0.00052 0.00061 0.00014 0.00075 2.48630 R12 2.03062 0.00003 -0.00003 0.00003 0.00000 2.03062 R13 2.02811 0.00004 0.00000 0.00014 0.00014 2.02825 R14 2.02811 0.00004 0.00000 0.00014 0.00014 2.02825 R15 2.03062 0.00003 -0.00003 0.00003 0.00000 2.03062 A1 1.87661 -0.00011 0.00004 -0.00105 -0.00100 1.87560 A2 1.89085 0.00009 0.00001 0.00069 0.00071 1.89155 A3 1.90630 0.00019 0.00010 0.00098 0.00108 1.90738 A4 1.91103 0.00021 -0.00007 0.00090 0.00082 1.91185 A5 1.92068 -0.00005 0.00084 -0.00149 -0.00066 1.92002 A6 1.95641 -0.00032 -0.00090 -0.00003 -0.00093 1.95548 A7 1.91103 0.00021 -0.00007 0.00090 0.00082 1.91185 A8 1.89085 0.00009 0.00001 0.00069 0.00071 1.89155 A9 1.95641 -0.00032 -0.00090 -0.00003 -0.00093 1.95548 A10 1.87661 -0.00011 0.00004 -0.00105 -0.00100 1.87560 A11 1.92068 -0.00005 0.00084 -0.00149 -0.00066 1.92002 A12 1.90630 0.00019 0.00010 0.00097 0.00108 1.90738 A13 2.01200 0.00008 0.00047 0.00011 0.00061 2.01261 A14 2.18212 -0.00015 -0.00056 -0.00019 -0.00072 2.18140 A15 2.08907 0.00008 0.00000 0.00007 0.00011 2.08917 A16 2.01200 0.00008 0.00047 0.00011 0.00061 2.01261 A17 2.18212 -0.00015 -0.00056 -0.00019 -0.00072 2.18140 A18 2.08907 0.00008 0.00000 0.00007 0.00011 2.08917 A19 2.12690 0.00001 -0.00009 0.00017 0.00008 2.12698 A20 2.12595 0.00007 -0.00001 0.00046 0.00045 2.12640 A21 2.03033 -0.00008 0.00009 -0.00062 -0.00053 2.02980 A22 2.12595 0.00007 -0.00001 0.00046 0.00045 2.12640 A23 2.12690 0.00001 -0.00009 0.00017 0.00008 2.12698 A24 2.03033 -0.00008 0.00009 -0.00062 -0.00053 2.02980 D1 -1.09124 -0.00006 -0.00869 0.00445 -0.00423 -1.09547 D2 0.95058 -0.00002 -0.00867 0.00408 -0.00458 0.94600 D3 3.05528 0.00008 -0.00909 0.00574 -0.00335 3.05193 D4 -3.13305 -0.00009 -0.00871 0.00482 -0.00389 -3.13694 D5 -1.09124 -0.00006 -0.00869 0.00445 -0.00423 -1.09547 D6 1.01346 0.00004 -0.00911 0.00611 -0.00300 1.01046 D7 1.01346 0.00004 -0.00911 0.00611 -0.00300 1.01046 D8 3.05528 0.00008 -0.00909 0.00574 -0.00335 3.05193 D9 -1.12321 0.00017 -0.00951 0.00740 -0.00211 -1.12532 D10 1.12808 0.00001 -0.01728 -0.00115 -0.01843 1.10965 D11 -2.01185 -0.00001 -0.02148 0.00297 -0.01851 -2.03035 D12 -3.09882 -0.00004 -0.01666 -0.00272 -0.01939 -3.11821 D13 0.04444 -0.00006 -0.02087 0.00140 -0.01947 0.02497 D14 -0.96764 -0.00003 -0.01680 -0.00265 -0.01944 -0.98709 D15 2.17562 -0.00005 -0.02100 0.00147 -0.01952 2.15610 D16 -0.96764 -0.00003 -0.01680 -0.00265 -0.01944 -0.98709 D17 2.17562 -0.00005 -0.02100 0.00147 -0.01952 2.15610 D18 -3.09882 -0.00004 -0.01666 -0.00272 -0.01939 -3.11821 D19 0.04444 -0.00006 -0.02087 0.00140 -0.01947 0.02497 D20 1.12808 0.00001 -0.01728 -0.00115 -0.01843 1.10965 D21 -2.01185 -0.00001 -0.02148 0.00297 -0.01851 -2.03035 D22 -0.00362 -0.00015 0.00162 -0.00512 -0.00349 -0.00711 D23 3.13536 0.00013 0.00486 -0.00070 0.00416 3.13952 D24 3.13971 -0.00017 -0.00273 -0.00084 -0.00357 3.13614 D25 -0.00449 0.00011 0.00050 0.00358 0.00408 -0.00041 D26 3.13536 0.00013 0.00486 -0.00070 0.00416 3.13952 D27 -0.00362 -0.00015 0.00162 -0.00512 -0.00349 -0.00711 D28 -0.00449 0.00011 0.00050 0.00358 0.00408 -0.00041 D29 3.13971 -0.00017 -0.00273 -0.00084 -0.00357 3.13614 Item Value Threshold Converged? Maximum Force 0.000548 0.000450 NO RMS Force 0.000161 0.000300 YES Maximum Displacement 0.067925 0.001800 NO RMS Displacement 0.018189 0.001200 NO Predicted change in Energy=-7.459804D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484978 -0.539044 0.221265 2 1 0 -1.396182 0.051321 -0.687003 3 1 0 -2.531589 -0.541686 0.506845 4 6 0 -0.645659 0.144065 1.332583 5 1 0 0.400349 0.150920 1.044870 6 1 0 -0.967311 1.178784 1.417803 7 6 0 -1.021338 -1.947714 -0.052974 8 1 0 0.016373 -2.046538 -0.323043 9 6 0 -0.809442 -0.539938 2.666687 10 1 0 -1.822302 -0.614540 3.024591 11 6 0 -1.782238 -3.018939 0.014557 12 1 0 -2.820534 -2.961144 0.285255 13 1 0 -1.398891 -3.999654 -0.193339 14 6 0 0.175059 -1.029196 3.389487 15 1 0 0.000490 -1.505528 4.335326 16 1 0 1.197764 -0.978189 3.063685 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086906 0.000000 3 H 1.084877 1.751022 0.000000 4 C 1.551168 2.156529 2.169984 0.000000 5 H 2.169984 2.497364 3.060300 1.084877 0.000000 6 H 2.156529 2.425967 2.497364 1.086906 1.751022 7 C 1.508151 2.130408 2.138030 2.537014 2.762375 8 H 2.196102 2.555149 3.073338 2.824557 2.616762 9 C 2.537014 3.455589 2.762375 1.508151 2.138030 10 H 2.824557 3.794849 2.616762 2.196102 3.073338 11 C 2.506187 3.172967 2.634513 3.610208 3.984123 12 H 2.766654 3.471168 2.446706 3.933103 4.542691 13 H 3.486421 4.080944 3.705511 4.479532 4.690169 14 C 3.610208 4.500454 3.984123 2.506187 2.634513 15 H 4.479532 5.440428 4.690169 3.486421 3.705511 16 H 3.933103 4.675052 4.542691 2.766654 2.446706 6 7 8 9 10 6 H 0.000000 7 C 3.455589 0.000000 8 H 3.794849 1.076822 0.000000 9 C 2.130408 3.069738 3.448231 0.000000 10 H 2.555149 3.448231 4.078970 1.076822 0.000000 11 C 4.500454 1.315695 2.072327 3.758400 3.852667 12 H 4.675052 2.092498 3.042132 3.946891 3.742590 13 H 5.440428 2.091102 2.415462 4.527343 4.689706 14 C 3.172967 3.758400 3.852667 1.315695 2.072327 15 H 4.080944 4.527343 4.689706 2.091102 2.415462 16 H 3.471168 3.946891 3.742590 2.092498 3.042132 11 12 13 14 15 11 C 0.000000 12 H 1.074558 0.000000 13 H 1.073303 1.824451 0.000000 14 C 4.379525 4.726759 4.913001 0.000000 15 H 4.913001 5.145879 5.356093 1.073303 0.000000 16 H 4.726759 5.272428 5.145879 1.074558 1.824451 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760475 1.075188 0.152341 2 1 0 -1.188783 1.993410 -0.241088 3 1 0 -0.915459 1.077568 1.226089 4 6 0 0.760475 1.075188 -0.152341 5 1 0 0.915459 1.077568 -1.226089 6 1 0 1.188783 1.993410 0.241088 7 6 0 -1.461884 -0.107237 -0.467674 8 1 0 -1.344480 -0.205228 -1.533582 9 6 0 1.461884 -0.107237 0.467674 10 1 0 1.344480 -0.205228 1.533582 11 6 0 -2.181266 -0.988957 0.192714 12 1 0 -2.317316 -0.927481 1.256850 13 1 0 -2.661049 -1.812234 -0.301253 14 6 0 2.181266 -0.988957 -0.192714 15 1 0 2.661049 -1.812234 0.301253 16 1 0 2.317316 -0.927481 -1.256850 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7287546 2.1916669 1.7861953 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7579183919 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) = -231.691665945 A.U. after 10 cycles Convg = 0.5772D-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 0.000086325 0.000097905 0.000100716 2 1 -0.000007647 0.000011755 -0.000029000 3 1 -0.000035647 -0.000027777 0.000013839 4 6 -0.000094074 -0.000043825 -0.000128100 5 1 0.000042306 -0.000018702 0.000009702 6 1 0.000001467 0.000031375 0.000007156 7 6 -0.000090952 -0.000082633 -0.000111754 8 1 0.000021114 -0.000002769 0.000041190 9 6 0.000093868 0.000062259 0.000122059 10 1 -0.000015132 -0.000038973 -0.000020045 11 6 0.000104210 0.000011479 0.000156468 12 1 -0.000031134 0.000018572 -0.000059102 13 1 -0.000018863 0.000012586 -0.000042865 14 6 -0.000085651 -0.000140992 -0.000090871 15 1 0.000010560 0.000045359 0.000013519 16 1 0.000019248 0.000064380 0.000017090 ------------------------------------------------------------------- Cartesian Forces: Max 0.000156468 RMS 0.000065454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081843 RMS 0.000028320 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 7 8 9 DE= -5.58D-06 DEPred=-7.46D-06 R= 7.48D-01 SS= 1.41D+00 RLast= 6.81D-02 DXNew= 2.9721D+00 2.0442D-01 Trust test= 7.48D-01 RLast= 6.81D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00132 0.00237 0.00346 0.01262 0.01916 Eigenvalues --- 0.02681 0.02681 0.02732 0.04005 0.04509 Eigenvalues --- 0.04669 0.05341 0.05534 0.09092 0.09667 Eigenvalues --- 0.12128 0.12705 0.14928 0.15972 0.16000 Eigenvalues --- 0.16000 0.16000 0.16192 0.19794 0.21668 Eigenvalues --- 0.21961 0.22000 0.27600 0.28519 0.28985 Eigenvalues --- 0.36870 0.37207 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37248 0.37602 Eigenvalues --- 0.53930 0.63379 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.34900742D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84328 0.19584 -0.02057 -0.01822 -0.00032 Iteration 1 RMS(Cart)= 0.00887272 RMS(Int)= 0.00003452 Iteration 2 RMS(Cart)= 0.00004495 RMS(Int)= 0.00000055 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000055 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05396 0.00003 -0.00004 0.00017 0.00014 2.05409 R2 2.05012 0.00004 0.00007 0.00004 0.00011 2.05023 R3 2.93128 -0.00008 -0.00025 -0.00045 -0.00070 2.93059 R4 2.84999 0.00004 0.00015 -0.00009 0.00007 2.85006 R5 2.05012 0.00004 0.00007 0.00004 0.00011 2.05023 R6 2.05396 0.00003 -0.00004 0.00017 0.00014 2.05409 R7 2.84999 0.00004 0.00015 -0.00009 0.00007 2.85006 R8 2.03490 0.00001 0.00005 -0.00004 0.00002 2.03492 R9 2.48630 -0.00006 -0.00008 0.00011 0.00002 2.48633 R10 2.03490 0.00001 0.00005 -0.00004 0.00002 2.03492 R11 2.48630 -0.00006 -0.00008 0.00011 0.00002 2.48633 R12 2.03062 0.00002 0.00003 0.00003 0.00006 2.03068 R13 2.02825 -0.00001 -0.00003 0.00001 -0.00002 2.02823 R14 2.02825 -0.00001 -0.00003 0.00001 -0.00002 2.02823 R15 2.03062 0.00002 0.00003 0.00003 0.00006 2.03068 A1 1.87560 0.00000 0.00005 -0.00019 -0.00014 1.87546 A2 1.89155 0.00000 -0.00042 0.00056 0.00014 1.89170 A3 1.90738 0.00001 -0.00033 0.00045 0.00012 1.90750 A4 1.91185 0.00002 -0.00009 0.00035 0.00026 1.91211 A5 1.92002 -0.00003 0.00023 -0.00067 -0.00044 1.91958 A6 1.95548 0.00000 0.00053 -0.00047 0.00006 1.95554 A7 1.91185 0.00002 -0.00009 0.00035 0.00026 1.91211 A8 1.89155 0.00000 -0.00042 0.00056 0.00014 1.89170 A9 1.95548 0.00000 0.00053 -0.00047 0.00006 1.95554 A10 1.87560 0.00000 0.00005 -0.00019 -0.00014 1.87546 A11 1.92002 -0.00003 0.00023 -0.00067 -0.00044 1.91958 A12 1.90738 0.00001 -0.00033 0.00045 0.00012 1.90750 A13 2.01261 0.00000 -0.00007 0.00007 0.00000 2.01262 A14 2.18140 -0.00001 0.00010 -0.00017 -0.00007 2.18133 A15 2.08917 0.00001 -0.00003 0.00010 0.00007 2.08924 A16 2.01261 0.00000 -0.00007 0.00007 0.00000 2.01262 A17 2.18140 -0.00001 0.00010 -0.00017 -0.00007 2.18133 A18 2.08917 0.00001 -0.00003 0.00010 0.00007 2.08924 A19 2.12698 -0.00002 0.00009 -0.00011 -0.00002 2.12696 A20 2.12640 0.00001 -0.00010 0.00020 0.00010 2.12650 A21 2.02980 0.00000 0.00001 -0.00009 -0.00008 2.02972 A22 2.12640 0.00001 -0.00010 0.00020 0.00010 2.12650 A23 2.12698 -0.00002 0.00009 -0.00011 -0.00002 2.12696 A24 2.02980 0.00000 0.00001 -0.00009 -0.00008 2.02972 D1 -1.09547 -0.00001 0.00459 0.00096 0.00554 -1.08993 D2 0.94600 0.00001 0.00435 0.00124 0.00560 0.95159 D3 3.05193 0.00002 0.00400 0.00188 0.00588 3.05781 D4 -3.13694 -0.00002 0.00482 0.00067 0.00549 -3.13145 D5 -1.09547 -0.00001 0.00459 0.00096 0.00554 -1.08993 D6 1.01046 0.00001 0.00423 0.00160 0.00583 1.01629 D7 1.01046 0.00001 0.00423 0.00160 0.00583 1.01629 D8 3.05193 0.00002 0.00400 0.00188 0.00588 3.05781 D9 -1.12532 0.00003 0.00365 0.00252 0.00617 -1.11915 D10 1.10965 0.00003 0.00662 0.00279 0.00941 1.11906 D11 -2.03035 0.00001 0.00677 0.00166 0.00843 -2.02192 D12 -3.11821 0.00002 0.00661 0.00244 0.00905 -3.10916 D13 0.02497 0.00000 0.00676 0.00131 0.00807 0.03304 D14 -0.98709 0.00002 0.00702 0.00209 0.00911 -0.97798 D15 2.15610 0.00000 0.00717 0.00096 0.00813 2.16423 D16 -0.98709 0.00002 0.00702 0.00209 0.00911 -0.97798 D17 2.15610 0.00000 0.00717 0.00096 0.00813 2.16423 D18 -3.11821 0.00002 0.00661 0.00244 0.00905 -3.10916 D19 0.02497 0.00000 0.00676 0.00131 0.00807 0.03304 D20 1.10965 0.00003 0.00662 0.00279 0.00941 1.11906 D21 -2.03035 0.00001 0.00677 0.00166 0.00843 -2.02192 D22 -0.00711 0.00007 0.00028 0.00139 0.00167 -0.00544 D23 3.13952 -0.00003 -0.00103 0.00042 -0.00061 3.13892 D24 3.13614 0.00005 0.00044 0.00021 0.00065 3.13679 D25 -0.00041 -0.00005 -0.00087 -0.00075 -0.00162 -0.00204 D26 3.13952 -0.00003 -0.00103 0.00042 -0.00061 3.13892 D27 -0.00711 0.00007 0.00028 0.00139 0.00167 -0.00544 D28 -0.00041 -0.00005 -0.00087 -0.00075 -0.00162 -0.00204 D29 3.13614 0.00005 0.00044 0.00021 0.00065 3.13679 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.032030 0.001800 NO RMS Displacement 0.008865 0.001200 NO Predicted change in Energy=-1.115099D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484326 -0.539964 0.221596 2 1 0 -1.392964 0.048887 -0.687487 3 1 0 -2.531571 -0.540584 0.505083 4 6 0 -0.646046 0.143136 1.333189 5 1 0 0.399884 0.152936 1.045052 6 1 0 -0.969935 1.177068 1.420389 7 6 0 -1.022913 -1.949995 -0.049583 8 1 0 0.017203 -2.052240 -0.308948 9 6 0 -0.807020 -0.543565 2.666289 10 1 0 -1.820224 -0.629135 3.020775 11 6 0 -1.788165 -3.018621 0.009701 12 1 0 -2.829165 -2.957244 0.269111 13 1 0 -1.406516 -4.000453 -0.195985 14 6 0 0.180171 -1.023834 3.391466 15 1 0 0.007749 -1.502171 4.336676 16 1 0 1.203408 -0.961239 3.069268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086979 0.000000 3 H 1.084937 1.751036 0.000000 4 C 1.550799 2.156363 2.169893 0.000000 5 H 2.169893 2.495360 3.060386 1.084937 0.000000 6 H 2.156363 2.427939 2.495360 1.086979 1.751036 7 C 1.508187 2.130584 2.137789 2.536786 2.764940 8 H 2.196143 2.558631 3.073109 2.820671 2.615829 9 C 2.536786 3.455741 2.764940 1.508187 2.137789 10 H 2.820671 3.793873 2.615829 2.196143 3.073109 11 C 2.506184 3.170467 2.634146 3.612861 3.989772 12 H 2.766604 3.466205 2.446322 3.938353 4.549952 13 H 3.486462 4.079083 3.705123 4.481743 4.696158 14 C 3.612861 4.501483 3.989772 2.506184 2.634146 15 H 4.481743 5.441507 4.696158 3.486462 3.705123 16 H 3.938353 4.677041 4.549952 2.766604 2.446322 6 7 8 9 10 6 H 0.000000 7 C 3.455741 0.000000 8 H 3.793873 1.076831 0.000000 9 C 2.130584 3.066042 3.436201 0.000000 10 H 2.558631 3.436201 4.060594 1.076831 0.000000 11 C 4.501483 1.315708 2.072386 3.761118 3.844118 12 H 4.677041 2.092526 3.042202 3.957446 3.742955 13 H 5.441507 2.091164 2.415631 4.527922 4.678086 14 C 3.170467 3.761118 3.844118 1.315708 2.072386 15 H 4.079083 4.527922 4.678086 2.091164 2.415631 16 H 3.466205 3.957446 3.742955 2.092526 3.042202 11 12 13 14 15 11 C 0.000000 12 H 1.074589 0.000000 13 H 1.073292 1.824426 0.000000 14 C 4.392022 4.747976 4.924190 0.000000 15 H 4.924190 5.168211 5.365312 1.073292 0.000000 16 H 4.747976 5.299675 5.168211 1.074589 1.824426 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760757 1.074398 0.149975 2 1 0 -1.188522 1.991320 -0.247259 3 1 0 -0.919321 1.079585 1.223250 4 6 0 0.760757 1.074398 -0.149975 5 1 0 0.919321 1.079585 -1.223250 6 1 0 1.188522 1.991320 0.247259 7 6 0 -1.459651 -0.110320 -0.468587 8 1 0 -1.331731 -0.216440 -1.532513 9 6 0 1.459651 -0.110320 0.468587 10 1 0 1.331731 -0.216440 1.532513 11 6 0 -2.187685 -0.985493 0.191054 12 1 0 -2.334752 -0.915445 1.253225 13 1 0 -2.665634 -1.810533 -0.301723 14 6 0 2.187685 -0.985493 -0.191054 15 1 0 2.665634 -1.810533 0.301723 16 1 0 2.334752 -0.915445 -1.253225 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7476222 2.1856056 1.7834205 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7339382431 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) = -231.691666965 A.U. after 9 cycles Convg = 0.7306D-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 -0.000016216 0.000058738 -0.000029402 2 1 0.000001197 -0.000003020 0.000007364 3 1 -0.000002626 0.000001665 0.000015243 4 6 -0.000000829 0.000060210 -0.000030844 5 1 0.000003900 -0.000010559 -0.000010738 6 1 0.000000356 -0.000007820 -0.000001874 7 6 0.000002684 -0.000113519 0.000008577 8 1 -0.000004329 -0.000008378 -0.000002368 9 6 0.000023852 -0.000071665 0.000085218 10 1 0.000005800 -0.000001895 0.000007569 11 6 0.000029035 0.000042599 -0.000023270 12 1 0.000002229 0.000009993 0.000014379 13 1 0.000005870 0.000009194 -0.000000959 14 6 -0.000040306 0.000036058 -0.000016567 15 1 -0.000007854 0.000004647 -0.000006052 16 1 -0.000002766 -0.000006248 -0.000016276 ------------------------------------------------------------------- Cartesian Forces: Max 0.000113519 RMS 0.000029984 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000072225 RMS 0.000018436 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 DE= -1.02D-06 DEPred=-1.12D-06 R= 9.15D-01 SS= 1.41D+00 RLast= 3.50D-02 DXNew= 2.9721D+00 1.0492D-01 Trust test= 9.15D-01 RLast= 3.50D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00140 0.00237 0.00346 0.01262 0.01946 Eigenvalues --- 0.02681 0.02681 0.02775 0.04004 0.04515 Eigenvalues --- 0.04596 0.05340 0.05527 0.09093 0.09791 Eigenvalues --- 0.12050 0.12705 0.15147 0.15926 0.16000 Eigenvalues --- 0.16000 0.16000 0.16205 0.19709 0.21561 Eigenvalues --- 0.21961 0.22000 0.28070 0.28519 0.28671 Eigenvalues --- 0.36775 0.37193 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37231 0.37250 0.37738 Eigenvalues --- 0.53930 0.64323 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-4.13501266D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82564 0.14711 0.02693 -0.00156 0.00188 Iteration 1 RMS(Cart)= 0.00126756 RMS(Int)= 0.00000071 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000007 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05409 -0.00001 -0.00004 0.00000 -0.00003 2.05406 R2 2.05023 0.00001 -0.00002 0.00003 0.00001 2.05024 R3 2.93059 0.00000 0.00016 -0.00011 0.00005 2.93063 R4 2.85006 0.00007 0.00001 0.00022 0.00023 2.85029 R5 2.05023 0.00001 -0.00002 0.00003 0.00001 2.05024 R6 2.05409 -0.00001 -0.00004 0.00000 -0.00003 2.05406 R7 2.85006 0.00007 0.00001 0.00022 0.00023 2.85029 R8 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R9 2.48633 -0.00007 -0.00003 -0.00007 -0.00010 2.48623 R10 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R11 2.48633 -0.00007 -0.00003 -0.00007 -0.00010 2.48623 R12 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 R13 2.02823 -0.00001 0.00000 -0.00002 -0.00002 2.02821 R14 2.02823 -0.00001 0.00000 -0.00002 -0.00002 2.02821 R15 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 A1 1.87546 0.00000 0.00005 0.00003 0.00008 1.87554 A2 1.89170 0.00000 -0.00003 0.00005 0.00002 1.89171 A3 1.90750 0.00000 -0.00004 0.00008 0.00003 1.90754 A4 1.91211 -0.00001 -0.00007 -0.00007 -0.00014 1.91197 A5 1.91958 0.00001 0.00010 -0.00009 0.00001 1.91959 A6 1.95554 0.00000 0.00000 0.00001 0.00001 1.95555 A7 1.91211 -0.00001 -0.00007 -0.00007 -0.00014 1.91197 A8 1.89170 0.00000 -0.00003 0.00005 0.00002 1.89171 A9 1.95554 0.00000 0.00000 0.00001 0.00001 1.95555 A10 1.87546 0.00000 0.00005 0.00003 0.00008 1.87554 A11 1.91958 0.00001 0.00010 -0.00009 0.00001 1.91959 A12 1.90750 0.00000 -0.00004 0.00008 0.00003 1.90754 A13 2.01262 0.00002 -0.00001 0.00011 0.00010 2.01272 A14 2.18133 -0.00002 0.00002 -0.00011 -0.00008 2.18125 A15 2.08924 0.00000 -0.00002 0.00000 -0.00002 2.08922 A16 2.01262 0.00002 -0.00001 0.00011 0.00010 2.01272 A17 2.18133 -0.00002 0.00002 -0.00011 -0.00008 2.18125 A18 2.08924 0.00000 -0.00002 0.00000 -0.00002 2.08922 A19 2.12696 -0.00001 0.00000 -0.00007 -0.00007 2.12689 A20 2.12650 0.00000 -0.00003 -0.00001 -0.00003 2.12647 A21 2.02972 0.00001 0.00003 0.00007 0.00010 2.02982 A22 2.12650 0.00000 -0.00003 -0.00001 -0.00003 2.12647 A23 2.12696 -0.00001 0.00000 -0.00007 -0.00007 2.12689 A24 2.02972 0.00001 0.00003 0.00007 0.00010 2.02982 D1 -1.08993 0.00000 -0.00103 0.00001 -0.00102 -1.09095 D2 0.95159 0.00000 -0.00102 0.00004 -0.00099 0.95060 D3 3.05781 0.00000 -0.00110 0.00017 -0.00093 3.05688 D4 -3.13145 0.00000 -0.00103 -0.00002 -0.00105 -3.13250 D5 -1.08993 0.00000 -0.00103 0.00001 -0.00102 -1.09095 D6 1.01629 0.00000 -0.00111 0.00014 -0.00097 1.01533 D7 1.01629 0.00000 -0.00111 0.00014 -0.00097 1.01533 D8 3.05781 0.00000 -0.00110 0.00017 -0.00093 3.05688 D9 -1.11915 0.00000 -0.00118 0.00030 -0.00088 -1.12003 D10 1.11906 -0.00001 -0.00143 0.00018 -0.00125 1.11780 D11 -2.02192 0.00000 -0.00127 0.00014 -0.00113 -2.02305 D12 -3.10916 0.00000 -0.00133 0.00020 -0.00113 -3.11029 D13 0.03304 0.00001 -0.00117 0.00016 -0.00101 0.03203 D14 -0.97798 -0.00001 -0.00136 0.00006 -0.00130 -0.97927 D15 2.16423 -0.00001 -0.00119 0.00002 -0.00118 2.16305 D16 -0.97798 -0.00001 -0.00136 0.00006 -0.00130 -0.97927 D17 2.16423 -0.00001 -0.00119 0.00002 -0.00118 2.16305 D18 -3.10916 0.00000 -0.00133 0.00020 -0.00113 -3.11029 D19 0.03304 0.00001 -0.00117 0.00016 -0.00101 0.03203 D20 1.11906 -0.00001 -0.00143 0.00018 -0.00125 1.11780 D21 -2.02192 0.00000 -0.00127 0.00014 -0.00113 -2.02305 D22 -0.00544 -0.00001 -0.00016 -0.00018 -0.00034 -0.00578 D23 3.13892 0.00000 0.00000 -0.00008 -0.00008 3.13884 D24 3.13679 -0.00001 0.00001 -0.00022 -0.00022 3.13657 D25 -0.00204 0.00000 0.00017 -0.00012 0.00005 -0.00199 D26 3.13892 0.00000 0.00000 -0.00008 -0.00008 3.13884 D27 -0.00544 -0.00001 -0.00016 -0.00018 -0.00034 -0.00578 D28 -0.00204 0.00000 0.00017 -0.00012 0.00005 -0.00199 D29 3.13679 -0.00001 0.00001 -0.00022 -0.00022 3.13657 Item Value Threshold Converged? Maximum Force 0.000072 0.000450 YES RMS Force 0.000018 0.000300 YES Maximum Displacement 0.004499 0.001800 NO RMS Displacement 0.001268 0.001200 NO Predicted change in Energy=-6.148600D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484389 -0.539805 0.221528 2 1 0 -1.393474 0.049291 -0.687421 3 1 0 -2.531524 -0.540806 0.505436 4 6 0 -0.646028 0.143293 1.333096 5 1 0 0.399928 0.152521 1.045022 6 1 0 -0.969524 1.177358 1.419971 7 6 0 -1.022597 -1.949753 -0.050115 8 1 0 0.017176 -2.051603 -0.310985 9 6 0 -0.807440 -0.543078 2.666452 10 1 0 -1.820572 -0.627153 3.021486 11 6 0 -1.787287 -3.018651 0.010354 12 1 0 -2.827882 -2.957636 0.271470 13 1 0 -1.405490 -4.000322 -0.195782 14 6 0 0.179403 -1.024566 3.391199 15 1 0 0.006750 -1.502487 4.336567 16 1 0 1.202522 -0.963620 3.068314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086963 0.000000 3 H 1.084941 1.751079 0.000000 4 C 1.550824 2.156386 2.169817 0.000000 5 H 2.169817 2.495657 3.060272 1.084941 0.000000 6 H 2.156386 2.427627 2.495657 1.086963 1.751079 7 C 1.508309 2.130700 2.137903 2.536912 2.764500 8 H 2.196316 2.558397 3.073260 2.821420 2.615992 9 C 2.536912 3.455835 2.764500 1.508309 2.137903 10 H 2.821420 3.794203 2.615992 2.196316 3.073260 11 C 2.506196 3.170843 2.634144 3.612480 3.988832 12 H 2.766474 3.466787 2.446148 3.937423 4.548650 13 H 3.486481 4.079364 3.705119 4.481495 4.695234 14 C 3.612480 4.501361 3.988832 2.506196 2.634144 15 H 4.481495 5.441424 4.695234 3.486481 3.705119 16 H 3.937423 4.676615 4.548650 2.766474 2.446148 6 7 8 9 10 6 H 0.000000 7 C 3.455835 0.000000 8 H 3.794203 1.076827 0.000000 9 C 2.130700 3.066718 3.438134 0.000000 10 H 2.558397 3.438134 4.063464 1.076827 0.000000 11 C 4.501361 1.315656 2.072324 3.760774 3.845424 12 H 4.676615 2.092438 3.042122 3.955782 3.742781 13 H 5.441424 2.091090 2.415523 4.527977 4.679890 14 C 3.170843 3.760774 3.845424 1.315656 2.072324 15 H 4.079364 4.527977 4.679890 2.091090 2.415523 16 H 3.466787 3.955782 3.742781 2.092438 3.042122 11 12 13 14 15 11 C 0.000000 12 H 1.074589 0.000000 13 H 1.073284 1.824477 0.000000 14 C 4.390258 4.744811 4.922747 0.000000 15 H 4.922747 5.165037 5.364306 1.073284 0.000000 16 H 4.744811 5.295526 5.165037 1.074589 1.824477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760704 1.074542 0.150312 2 1 0 -1.188566 1.991677 -0.246279 3 1 0 -0.918648 1.079190 1.223684 4 6 0 0.760704 1.074542 -0.150312 5 1 0 0.918648 1.079190 -1.223684 6 1 0 1.188566 1.991677 0.246279 7 6 0 -1.460033 -0.109943 -0.468503 8 1 0 -1.333683 -0.214996 -1.532718 9 6 0 1.460033 -0.109943 0.468503 10 1 0 1.333683 -0.214996 1.532718 11 6 0 -2.186774 -0.985958 0.191341 12 1 0 -2.332072 -0.917047 1.253830 13 1 0 -2.665148 -1.810672 -0.301551 14 6 0 2.186774 -0.985958 -0.191341 15 1 0 2.665148 -1.810672 0.301551 16 1 0 2.332072 -0.917047 -1.253830 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448235 2.1864054 1.7837914 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7353170358 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) = -231.691667021 A.U. after 8 cycles Convg = 0.8620D-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 0.000001437 0.000004716 0.000004104 2 1 -0.000000235 -0.000006122 -0.000000940 3 1 -0.000003362 -0.000005725 -0.000002174 4 6 -0.000001983 -0.000000906 -0.000006032 5 1 0.000004292 -0.000000762 0.000005460 6 1 0.000001495 -0.000002667 0.000005391 7 6 0.000001399 0.000002205 0.000001206 8 1 0.000000059 0.000006498 -0.000001720 9 6 -0.000001712 -0.000000025 -0.000002314 10 1 -0.000001711 0.000005031 -0.000004118 11 6 -0.000002777 0.000001485 0.000002893 12 1 -0.000001272 -0.000001478 -0.000002923 13 1 -0.000001311 -0.000001432 0.000001561 14 6 0.000002683 -0.000000832 -0.000003225 15 1 0.000001768 -0.000001753 0.000000054 16 1 0.000001230 0.000001768 0.000002777 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006498 RMS 0.000003019 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000008181 RMS 0.000003285 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -5.62D-08 DEPred=-6.15D-08 R= 9.14D-01 Trust test= 9.14D-01 RLast= 5.06D-03 DXMaxT set to 1.77D+00 ITU= 0 1 1 1 1 1 1 1 1 0 0 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 743095 trying DSYEV. Eigenvalues --- 0.00137 0.00237 0.00348 0.01262 0.01912 Eigenvalues --- 0.02681 0.02681 0.02883 0.04005 0.04570 Eigenvalues --- 0.04600 0.05340 0.05440 0.09093 0.10038 Eigenvalues --- 0.12188 0.12705 0.15319 0.15960 0.16000 Eigenvalues --- 0.16000 0.16000 0.16580 0.20060 0.21091 Eigenvalues --- 0.21961 0.22000 0.28402 0.28519 0.29822 Eigenvalues --- 0.36731 0.37170 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37257 0.37707 Eigenvalues --- 0.53930 0.65164 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.73036807D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87852 0.12572 -0.00174 -0.00533 0.00283 Iteration 1 RMS(Cart)= 0.00005467 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R2 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R3 2.93063 0.00000 0.00001 -0.00001 0.00000 2.93063 R4 2.85029 -0.00001 -0.00003 0.00001 -0.00002 2.85027 R5 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R6 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R7 2.85029 -0.00001 -0.00003 0.00001 -0.00002 2.85027 R8 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R9 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R10 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R11 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R12 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R13 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R14 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 1.87554 0.00000 -0.00001 0.00002 0.00001 1.87555 A2 1.89171 0.00000 0.00002 0.00003 0.00004 1.89176 A3 1.90754 0.00000 0.00001 -0.00003 -0.00003 1.90751 A4 1.91197 0.00001 0.00002 0.00002 0.00004 1.91201 A5 1.91959 0.00000 -0.00002 -0.00001 -0.00003 1.91956 A6 1.95555 -0.00001 -0.00002 -0.00002 -0.00004 1.95551 A7 1.91197 0.00001 0.00002 0.00002 0.00004 1.91201 A8 1.89171 0.00000 0.00002 0.00003 0.00004 1.89176 A9 1.95555 -0.00001 -0.00002 -0.00002 -0.00004 1.95551 A10 1.87554 0.00000 -0.00001 0.00002 0.00001 1.87555 A11 1.91959 0.00000 -0.00002 -0.00001 -0.00003 1.91956 A12 1.90754 0.00000 0.00001 -0.00003 -0.00003 1.90751 A13 2.01272 -0.00001 -0.00002 -0.00001 -0.00003 2.01269 A14 2.18125 0.00000 0.00001 -0.00002 -0.00001 2.18124 A15 2.08922 0.00001 0.00000 0.00003 0.00004 2.08926 A16 2.01272 -0.00001 -0.00002 -0.00001 -0.00003 2.01269 A17 2.18125 0.00000 0.00001 -0.00002 -0.00001 2.18124 A18 2.08922 0.00001 0.00000 0.00003 0.00004 2.08926 A19 2.12689 0.00000 0.00000 0.00000 0.00001 2.12690 A20 2.12647 0.00000 0.00001 0.00000 0.00001 2.12647 A21 2.02982 0.00000 -0.00001 -0.00001 -0.00002 2.02981 A22 2.12647 0.00000 0.00001 0.00000 0.00001 2.12647 A23 2.12689 0.00000 0.00000 0.00000 0.00001 2.12690 A24 2.02982 0.00000 -0.00001 -0.00001 -0.00002 2.02981 D1 -1.09095 0.00000 -0.00003 0.00003 0.00000 -1.09095 D2 0.95060 0.00001 -0.00002 0.00008 0.00006 0.95066 D3 3.05688 0.00000 -0.00001 0.00004 0.00003 3.05691 D4 -3.13250 -0.00001 -0.00005 -0.00001 -0.00006 -3.13256 D5 -1.09095 0.00000 -0.00003 0.00003 0.00000 -1.09095 D6 1.01533 0.00000 -0.00003 0.00000 -0.00003 1.01530 D7 1.01533 0.00000 -0.00003 0.00000 -0.00003 1.01530 D8 3.05688 0.00000 -0.00001 0.00004 0.00003 3.05691 D9 -1.12003 0.00000 0.00000 0.00001 0.00000 -1.12003 D10 1.11780 0.00000 0.00008 -0.00007 0.00001 1.11782 D11 -2.02305 0.00000 0.00006 -0.00003 0.00003 -2.02303 D12 -3.11029 0.00000 0.00007 -0.00008 -0.00001 -3.11030 D13 0.03203 0.00000 0.00005 -0.00004 0.00001 0.03204 D14 -0.97927 0.00000 0.00007 -0.00007 0.00000 -0.97927 D15 2.16305 0.00000 0.00005 -0.00003 0.00002 2.16307 D16 -0.97927 0.00000 0.00007 -0.00007 0.00000 -0.97927 D17 2.16305 0.00000 0.00005 -0.00003 0.00002 2.16307 D18 -3.11029 0.00000 0.00007 -0.00008 -0.00001 -3.11030 D19 0.03203 0.00000 0.00005 -0.00004 0.00001 0.03204 D20 1.11780 0.00000 0.00008 -0.00007 0.00001 1.11782 D21 -2.02305 0.00000 0.00006 -0.00003 0.00003 -2.02303 D22 -0.00578 0.00000 0.00003 0.00002 0.00006 -0.00573 D23 3.13884 0.00000 0.00004 -0.00001 0.00003 3.13887 D24 3.13657 0.00000 0.00001 0.00006 0.00007 3.13665 D25 -0.00199 0.00000 0.00002 0.00003 0.00005 -0.00194 D26 3.13884 0.00000 0.00004 -0.00001 0.00003 3.13887 D27 -0.00578 0.00000 0.00003 0.00002 0.00006 -0.00573 D28 -0.00199 0.00000 0.00002 0.00003 0.00005 -0.00194 D29 3.13657 0.00000 0.00001 0.00006 0.00007 3.13665 Item Value Threshold Converged? Maximum Force 0.000008 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000206 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-2.478210D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.087 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0849 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5508 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5083 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(4,6) 1.087 -DE/DX = 0.0 ! ! R7 R(4,9) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,11) 1.3157 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R11 R(9,14) 1.3157 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0733 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.4607 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3872 -DE/DX = 0.0 ! ! A3 A(2,1,7) 109.2937 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.5481 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9843 -DE/DX = 0.0 ! ! A6 A(4,1,7) 112.0445 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.5481 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.3872 -DE/DX = 0.0 ! ! A9 A(1,4,9) 112.0445 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.4607 -DE/DX = 0.0 ! ! A11 A(5,4,9) 109.9843 -DE/DX = 0.0 ! ! A12 A(6,4,9) 109.2937 -DE/DX = 0.0 ! ! A13 A(1,7,8) 115.3202 -DE/DX = 0.0 ! ! A14 A(1,7,11) 124.9762 -DE/DX = 0.0 ! ! A15 A(8,7,11) 119.7037 -DE/DX = 0.0 ! ! A16 A(4,9,10) 115.3202 -DE/DX = 0.0 ! ! A17 A(4,9,14) 124.9762 -DE/DX = 0.0 ! ! A18 A(10,9,14) 119.7037 -DE/DX = 0.0 ! ! A19 A(7,11,12) 121.862 -DE/DX = 0.0 ! ! A20 A(7,11,13) 121.8375 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3004 -DE/DX = 0.0 ! ! A22 A(9,14,15) 121.8375 -DE/DX = 0.0 ! ! A23 A(9,14,16) 121.862 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3004 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -62.5067 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 54.4656 -DE/DX = 0.0 ! ! D3 D(2,1,4,9) 175.1462 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -179.479 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -62.5067 -DE/DX = 0.0 ! ! D6 D(3,1,4,9) 58.1739 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) 58.1739 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 175.1462 -DE/DX = 0.0 ! ! D9 D(7,1,4,9) -64.1732 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 64.0454 -DE/DX = 0.0 ! ! D11 D(2,1,7,11) -115.9125 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -178.2066 -DE/DX = 0.0 ! ! D13 D(3,1,7,11) 1.8354 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -56.1083 -DE/DX = 0.0 ! ! D15 D(4,1,7,11) 123.9338 -DE/DX = 0.0 ! ! D16 D(1,4,9,10) -56.1083 -DE/DX = 0.0 ! ! D17 D(1,4,9,14) 123.9338 -DE/DX = 0.0 ! ! D18 D(5,4,9,10) -178.2066 -DE/DX = 0.0 ! ! D19 D(5,4,9,14) 1.8354 -DE/DX = 0.0 ! ! D20 D(6,4,9,10) 64.0454 -DE/DX = 0.0 ! ! D21 D(6,4,9,14) -115.9125 -DE/DX = 0.0 ! ! D22 D(1,7,11,12) -0.3314 -DE/DX = 0.0 ! ! D23 D(1,7,11,13) 179.842 -DE/DX = 0.0 ! ! D24 D(8,7,11,12) 179.7124 -DE/DX = 0.0 ! ! D25 D(8,7,11,13) -0.1142 -DE/DX = 0.0 ! ! D26 D(4,9,14,15) 179.842 -DE/DX = 0.0 ! ! D27 D(4,9,14,16) -0.3314 -DE/DX = 0.0 ! ! D28 D(10,9,14,15) -0.1142 -DE/DX = 0.0 ! ! D29 D(10,9,14,16) 179.7124 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.484389 -0.539805 0.221528 2 1 0 -1.393474 0.049291 -0.687421 3 1 0 -2.531524 -0.540806 0.505436 4 6 0 -0.646028 0.143293 1.333096 5 1 0 0.399928 0.152521 1.045022 6 1 0 -0.969524 1.177358 1.419971 7 6 0 -1.022597 -1.949753 -0.050115 8 1 0 0.017176 -2.051603 -0.310985 9 6 0 -0.807440 -0.543078 2.666452 10 1 0 -1.820572 -0.627153 3.021486 11 6 0 -1.787287 -3.018651 0.010354 12 1 0 -2.827882 -2.957636 0.271470 13 1 0 -1.405490 -4.000322 -0.195782 14 6 0 0.179403 -1.024566 3.391199 15 1 0 0.006750 -1.502487 4.336567 16 1 0 1.202522 -0.963620 3.068314 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086963 0.000000 3 H 1.084941 1.751079 0.000000 4 C 1.550824 2.156386 2.169817 0.000000 5 H 2.169817 2.495657 3.060272 1.084941 0.000000 6 H 2.156386 2.427627 2.495657 1.086963 1.751079 7 C 1.508309 2.130700 2.137903 2.536912 2.764500 8 H 2.196316 2.558397 3.073260 2.821420 2.615992 9 C 2.536912 3.455835 2.764500 1.508309 2.137903 10 H 2.821420 3.794203 2.615992 2.196316 3.073260 11 C 2.506196 3.170843 2.634144 3.612480 3.988832 12 H 2.766474 3.466787 2.446148 3.937423 4.548650 13 H 3.486481 4.079364 3.705119 4.481495 4.695234 14 C 3.612480 4.501361 3.988832 2.506196 2.634144 15 H 4.481495 5.441424 4.695234 3.486481 3.705119 16 H 3.937423 4.676615 4.548650 2.766474 2.446148 6 7 8 9 10 6 H 0.000000 7 C 3.455835 0.000000 8 H 3.794203 1.076827 0.000000 9 C 2.130700 3.066718 3.438134 0.000000 10 H 2.558397 3.438134 4.063464 1.076827 0.000000 11 C 4.501361 1.315656 2.072324 3.760774 3.845424 12 H 4.676615 2.092438 3.042122 3.955782 3.742781 13 H 5.441424 2.091090 2.415523 4.527977 4.679890 14 C 3.170843 3.760774 3.845424 1.315656 2.072324 15 H 4.079364 4.527977 4.679890 2.091090 2.415523 16 H 3.466787 3.955782 3.742781 2.092438 3.042122 11 12 13 14 15 11 C 0.000000 12 H 1.074589 0.000000 13 H 1.073284 1.824477 0.000000 14 C 4.390258 4.744811 4.922747 0.000000 15 H 4.922747 5.165037 5.364306 1.073284 0.000000 16 H 4.744811 5.295526 5.165037 1.074589 1.824477 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.760704 1.074542 0.150312 2 1 0 -1.188566 1.991677 -0.246279 3 1 0 -0.918648 1.079190 1.223684 4 6 0 0.760704 1.074542 -0.150312 5 1 0 0.918648 1.079190 -1.223684 6 1 0 1.188566 1.991677 0.246279 7 6 0 -1.460033 -0.109943 -0.468503 8 1 0 -1.333683 -0.214996 -1.532718 9 6 0 1.460033 -0.109943 0.468503 10 1 0 1.333683 -0.214996 1.532718 11 6 0 -2.186774 -0.985958 0.191341 12 1 0 -2.332072 -0.917047 1.253830 13 1 0 -2.665148 -1.810672 -0.301551 14 6 0 2.186774 -0.985958 -0.191341 15 1 0 2.665148 -1.810672 0.301551 16 1 0 2.332072 -0.917047 -1.253830 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7448235 2.1864054 1.7837914 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16880 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09907 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75497 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59897 -0.55352 -0.52382 -0.49999 -0.47374 Alpha occ. eigenvalues -- -0.46622 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19675 0.28445 0.28763 0.30651 Alpha virt. eigenvalues -- 0.32442 0.33118 0.35710 0.36482 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84679 0.90493 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94784 1.01701 1.02382 1.05186 Alpha virt. eigenvalues -- 1.08797 1.09196 1.12180 1.12277 1.14997 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40428 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65842 Alpha virt. eigenvalues -- 1.72968 1.76961 1.97846 2.18682 2.25559 Alpha virt. eigenvalues -- 2.49055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458624 0.387700 0.391220 0.248411 -0.041203 -0.045029 2 H 0.387700 0.503818 -0.023225 -0.045029 -0.001294 -0.001409 3 H 0.391220 -0.023225 0.501010 -0.041203 0.002908 -0.001294 4 C 0.248411 -0.045029 -0.041203 5.458624 0.391220 0.387700 5 H -0.041203 -0.001294 0.002908 0.391220 0.501010 -0.023225 6 H -0.045029 -0.001409 -0.001294 0.387700 -0.023225 0.503818 7 C 0.267087 -0.048812 -0.050525 -0.090288 -0.001258 0.003922 8 H -0.041258 -0.000154 0.002267 -0.000404 0.001945 -0.000024 9 C -0.090288 0.003922 -0.001258 0.267087 -0.050525 -0.048812 10 H -0.000404 -0.000024 0.001945 -0.041258 0.002267 -0.000154 11 C -0.078343 0.000533 0.001954 0.000848 0.000080 -0.000049 12 H -0.001964 0.000080 0.002358 0.000001 0.000004 0.000000 13 H 0.002631 -0.000064 0.000056 -0.000071 0.000001 0.000001 14 C 0.000848 -0.000049 0.000080 -0.078343 0.001954 0.000533 15 H -0.000071 0.000001 0.000001 0.002631 0.000056 -0.000064 16 H 0.000001 0.000000 0.000004 -0.001964 0.002358 0.000080 7 8 9 10 11 12 1 C 0.267087 -0.041258 -0.090288 -0.000404 -0.078343 -0.001964 2 H -0.048812 -0.000154 0.003922 -0.000024 0.000533 0.000080 3 H -0.050525 0.002267 -0.001258 0.001945 0.001954 0.002358 4 C -0.090288 -0.000404 0.267087 -0.041258 0.000848 0.000001 5 H -0.001258 0.001945 -0.050525 0.002267 0.000080 0.000004 6 H 0.003922 -0.000024 -0.048812 -0.000154 -0.000049 0.000000 7 C 5.266724 0.398152 0.001765 0.000186 0.549004 -0.055068 8 H 0.398152 0.461023 0.000186 0.000019 -0.040210 0.002328 9 C 0.001765 0.000186 5.266724 0.398152 0.000696 0.000027 10 H 0.000186 0.000019 0.398152 0.461023 0.000060 0.000028 11 C 0.549004 -0.040210 0.000696 0.000060 5.187662 0.399978 12 H -0.055068 0.002328 0.000027 0.000028 0.399978 0.472000 13 H -0.051148 -0.002165 0.000006 0.000001 0.396375 -0.021816 14 C 0.000696 0.000060 0.549004 -0.040210 -0.000064 0.000000 15 H 0.000006 0.000001 -0.051148 -0.002165 0.000004 0.000000 16 H 0.000027 0.000028 -0.055068 0.002328 0.000000 0.000000 13 14 15 16 1 C 0.002631 0.000848 -0.000071 0.000001 2 H -0.000064 -0.000049 0.000001 0.000000 3 H 0.000056 0.000080 0.000001 0.000004 4 C -0.000071 -0.078343 0.002631 -0.001964 5 H 0.000001 0.001954 0.000056 0.002358 6 H 0.000001 0.000533 -0.000064 0.000080 7 C -0.051148 0.000696 0.000006 0.000027 8 H -0.002165 0.000060 0.000001 0.000028 9 C 0.000006 0.549004 -0.051148 -0.055068 10 H 0.000001 -0.040210 -0.002165 0.002328 11 C 0.396375 -0.000064 0.000004 0.000000 12 H -0.021816 0.000000 0.000000 0.000000 13 H 0.467185 0.000004 0.000000 0.000000 14 C 0.000004 5.187662 0.396375 0.399978 15 H 0.000000 0.396375 0.467185 -0.021816 16 H 0.000000 0.399978 -0.021816 0.472000 Mulliken atomic charges: 1 1 C -0.457962 2 H 0.224007 3 H 0.213699 4 C -0.457962 5 H 0.213699 6 H 0.224007 7 C -0.190471 8 H 0.218205 9 C -0.190471 10 H 0.218205 11 C -0.418527 12 H 0.202045 13 H 0.209005 14 C -0.418527 15 H 0.209005 16 H 0.202045 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020257 4 C -0.020257 7 C 0.027734 9 C 0.027734 11 C -0.007477 14 C -0.007477 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 735.8556 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3804 Z= 0.0000 Tot= 0.3804 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7346 YY= -38.3907 ZZ= -36.3677 XY= 0.0000 XZ= -0.6187 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9036 YY= 0.4403 ZZ= 2.4633 XY= 0.0000 XZ= -0.6187 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2193 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8678 YYZ= 0.0000 XYZ= -0.3098 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.2270 YYYY= -250.2898 ZZZZ= -92.9468 XXXY= 0.0000 XXXZ= -8.4439 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2485 ZZZY= 0.0000 XXYY= -136.6735 XXZZ= -121.0332 YYZZ= -59.6689 XXYZ= 0.0000 YYXZ= 3.8715 ZZXY= 0.0000 N-N= 2.187353170358D+02 E-N=-9.757216353811D+02 KE= 2.312792640147D+02 1|1|UNPC-CHWS-104|FOpt|RHF|3-21G|C6H10|SL2810|26-Nov-2012|0||# opt hf/ 3-21g geom=connectivity||Title Card Required||0,1|C,-1.4843890576,-0.5 39805067,0.2215282552|H,-1.3934736473,0.0492905828,-0.6874207382|H,-2. 5315238126,-0.5408055477,0.5054362002|C,-0.6460278308,0.1432932027,1.3 330963612|H,0.3999281004,0.1525205786,1.0450217827|H,-0.9695243679,1.1 773581362,1.4199713996|C,-1.0225973125,-1.9497532374,-0.0501147423|H,0 .0171762304,-2.0516033637,-0.3109845322|C,-0.8074399962,-0.5430778903, 2.6664516075|H,-1.8205724858,-0.6271530767,3.021486025|C,-1.7872873341 ,-3.0186509211,0.0103537325|H,-2.8278820407,-2.9576363777,0.2714701741 |H,-1.4054901089,-4.0003215032,-0.1957818439|C,0.1794033132,-1.0245659 609,3.3911991802|H,0.0067496032,-1.5024872553,4.3365668662|H,1.2025224 373,-0.9636201493,3.0683140924||Version=EM64W-G09RevC.01|State=1-A|HF= -231.691667|RMSD=8.620e-009|RMSF=3.019e-006|Dipole=-0.0189775,0.132441 8,-0.0670771|Quadrupole=1.5762158,-0.2228792,-1.3533367,-0.3261901,-0. 9973823,-0.994122|PG=C01 [X(C6H10)]||@ THE CHYMISTS ARE A STRANGE CLASS OF MORTALS IMPELLED BY AN ALMOST INSANE IMPULSE TO SEEK THEIR PLEASURE AMONG SMOKE AND VAPOR, SOOT AND FLAME, POISONS AND POVERTY; YET AMONG ALL THESE EVILS I SEEM TO LIVE SO SWEETLY, THAT I MAY DIE IF I WOULD CHANGE PLACES WITH THE PERSIAN KING. -- JOHANN JOACHIM BECHER, 1635-1682 ACTA LABORATORII CHYMICA MONACENSIS, 1669 Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 26 13:12:22 2012.