Entering Link 1 = C:\G09W\l1.exe PID= 4400. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64W-G09RevC.01 23-Sep-2011 04-Mar-2013 ****************************************** %chk=H:\Third year computational\Bearpark\15_gauche_opt.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 0.58978 0.12475 4.19087 H -0.38959 -0.27885 4.34201 H 1.22997 0.30362 5.02936 C 0.09798 0.15192 1.73068 H -0.9229 0.26308 2.03126 H 0.32024 0.85547 0.95575 C 0.326 -1.27809 1.20659 H 1.34688 -1.38925 0.906 H -0.31419 -1.45696 0.3681 C 0.0061 -2.29067 2.32191 C 0.98106 -2.69072 3.17395 H -0.98594 -2.67836 2.42411 H 0.7588 -3.39427 3.94888 H 1.97311 -2.30303 3.07175 C 1.01937 0.40937 2.93748 H 1.99874 0.81297 2.78634 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.07 estimate D2E/DX2 ! ! R6 R(4,7) 1.54 estimate D2E/DX2 ! ! R7 R(4,15) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.3552 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(11,14) 1.07 estimate D2E/DX2 ! ! R15 R(15,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,15) 109.4712 estimate D2E/DX2 ! ! A7 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A8 A(6,4,15) 109.4712 estimate D2E/DX2 ! ! A9 A(7,4,15) 109.4712 estimate D2E/DX2 ! ! A10 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A11 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A12 A(4,7,10) 109.4712 estimate D2E/DX2 ! ! A13 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A14 A(8,7,10) 109.4712 estimate D2E/DX2 ! ! A15 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A16 A(7,10,11) 120.0 estimate D2E/DX2 ! ! A17 A(7,10,12) 120.0 estimate D2E/DX2 ! ! A18 A(11,10,12) 120.0 estimate D2E/DX2 ! ! A19 A(10,11,13) 120.0 estimate D2E/DX2 ! ! A20 A(10,11,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,11,14) 120.0 estimate D2E/DX2 ! ! A22 A(1,15,4) 120.0 estimate D2E/DX2 ! ! A23 A(1,15,16) 120.0 estimate D2E/DX2 ! ! A24 A(4,15,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,15,4) -0.0002 estimate D2E/DX2 ! ! D2 D(2,1,15,16) 179.9998 estimate D2E/DX2 ! ! D3 D(3,1,15,4) -179.9999 estimate D2E/DX2 ! ! D4 D(3,1,15,16) 0.0001 estimate D2E/DX2 ! ! D5 D(5,4,7,8) 180.0 estimate D2E/DX2 ! ! D6 D(5,4,7,9) 60.0 estimate D2E/DX2 ! ! D7 D(5,4,7,10) -60.0 estimate D2E/DX2 ! ! D8 D(6,4,7,8) 60.0 estimate D2E/DX2 ! ! D9 D(6,4,7,9) -60.0 estimate D2E/DX2 ! ! D10 D(6,4,7,10) 180.0 estimate D2E/DX2 ! ! D11 D(15,4,7,8) -60.0 estimate D2E/DX2 ! ! D12 D(15,4,7,9) 180.0 estimate D2E/DX2 ! ! D13 D(15,4,7,10) 60.0 estimate D2E/DX2 ! ! D14 D(5,4,15,1) 30.0 estimate D2E/DX2 ! ! D15 D(5,4,15,16) -150.0 estimate D2E/DX2 ! ! D16 D(6,4,15,1) 150.0 estimate D2E/DX2 ! ! D17 D(6,4,15,16) -30.0 estimate D2E/DX2 ! ! D18 D(7,4,15,1) -90.0 estimate D2E/DX2 ! ! D19 D(7,4,15,16) 90.0 estimate D2E/DX2 ! ! D20 D(4,7,10,11) -90.0 estimate D2E/DX2 ! ! D21 D(4,7,10,12) 90.0 estimate D2E/DX2 ! ! D22 D(8,7,10,11) 30.0 estimate D2E/DX2 ! ! D23 D(8,7,10,12) -150.0 estimate D2E/DX2 ! ! D24 D(9,7,10,11) 150.0 estimate D2E/DX2 ! ! D25 D(9,7,10,12) -30.0 estimate D2E/DX2 ! ! D26 D(7,10,11,13) -179.9999 estimate D2E/DX2 ! ! D27 D(7,10,11,14) 0.0002 estimate D2E/DX2 ! ! D28 D(12,10,11,13) 0.0001 estimate D2E/DX2 ! ! D29 D(12,10,11,14) -179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.589784 0.124745 4.190875 2 1 0 -0.389587 -0.278853 4.342009 3 1 0 1.229971 0.303622 5.029364 4 6 0 0.097981 0.151923 1.730679 5 1 0 -0.922898 0.263080 2.031264 6 1 0 0.320245 0.855471 0.955747 7 6 0 0.325997 -1.278089 1.206586 8 1 0 1.346876 -1.389246 0.906001 9 1 0 -0.314190 -1.456965 0.368097 10 6 0 0.006103 -2.290673 2.321907 11 6 0 0.981063 -2.690724 3.173951 12 1 0 -0.985942 -2.678360 2.424107 13 1 0 0.758800 -3.394273 3.948882 14 1 0 1.973108 -2.303034 3.071754 15 6 0 1.019372 0.409370 2.937476 16 1 0 1.998742 0.812970 2.786341 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 2.509019 2.691159 3.490808 0.000000 5 H 2.640315 2.432624 3.691218 1.070000 0.000000 6 H 3.327561 3.641061 4.210284 1.070000 1.747303 7 C 3.308098 3.367702 4.234691 1.540000 2.148263 8 H 3.695370 4.006798 4.458878 2.148263 3.024610 9 H 4.234691 4.145553 5.216465 2.148263 2.468846 10 C 3.109335 2.878333 3.944431 2.514809 2.732978 11 C 3.018957 3.010010 3.531376 3.308098 3.695370 12 H 3.669030 3.129157 4.537604 3.109057 2.968226 13 H 3.531376 3.343528 3.881220 4.234692 4.458878 14 H 3.010005 3.360533 3.343523 3.367700 4.006795 15 C 1.355200 2.105120 2.105120 1.540000 2.148263 16 H 2.105120 3.052261 2.425200 2.272510 3.067328 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.468846 1.070000 0.000000 9 H 2.468846 1.070000 1.747303 0.000000 10 C 3.444314 1.540000 2.148263 2.148263 0.000000 11 C 4.234691 2.509019 2.640315 3.327561 1.355200 12 H 4.043534 2.272510 3.067328 2.483995 1.070000 13 H 5.216465 3.490808 3.691218 4.210284 2.105120 14 H 4.145552 2.691159 2.432625 3.641062 2.105120 15 C 2.148263 2.514809 2.732978 3.444314 2.948875 16 H 2.483995 3.109057 2.968226 4.043534 3.717379 11 12 13 14 15 11 C 0.000000 12 H 2.105120 0.000000 13 H 1.070000 2.425200 0.000000 14 H 1.070000 3.052261 1.853294 0.000000 15 C 3.109335 3.717379 3.944431 2.878329 0.000000 16 H 3.669030 4.607487 4.537604 3.129153 1.070000 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.470914 -1.180886 0.339025 2 1 0 1.041364 -1.207384 1.318660 3 1 0 1.939572 -2.054537 -0.063459 4 6 0 0.746868 1.216595 0.187317 5 1 0 0.847410 1.216595 1.252582 6 1 0 1.215525 2.090247 -0.215168 7 6 0 -0.746869 1.216595 -0.187317 8 1 0 -0.847410 1.216595 -1.252583 9 1 0 -1.215526 2.090246 0.215168 10 6 0 -1.421385 -0.040810 0.391960 11 6 0 -1.470914 -1.180887 -0.339025 12 1 0 -1.850936 -0.014312 1.371594 13 1 0 -1.939572 -2.054538 0.063459 14 1 0 -1.041360 -1.207386 -1.318658 15 6 0 1.421384 -0.040809 -0.391960 16 1 0 1.850936 -0.014311 -1.371594 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5898509 3.3085380 2.2246075 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 225.5996315070 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) = -231.674689340 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 5.209720 0.399236 0.393388 -0.089343 -0.000285 0.002621 2 H 0.399236 0.458472 -0.019022 -0.002118 0.001706 0.000051 3 H 0.393388 -0.019022 0.469276 0.002558 0.000048 -0.000054 4 C -0.089343 -0.002118 0.002558 5.455741 0.394810 0.387308 5 H -0.000285 0.001706 0.000048 0.394810 0.488200 -0.022128 6 H 0.002621 0.000051 -0.000054 0.387308 -0.022128 0.497594 7 C 0.000733 -0.000008 -0.000061 0.223447 -0.044681 -0.042140 8 H 0.000285 0.000022 0.000001 -0.044681 0.003006 -0.001311 9 H -0.000077 0.000000 0.000001 -0.042140 -0.001311 -0.001473 10 C -0.007330 0.001036 0.000077 -0.097727 -0.001631 0.004157 11 C -0.009910 0.000564 0.000428 0.000733 0.000285 -0.000077 12 H -0.000020 0.000096 0.000000 0.000969 0.000543 -0.000033 13 H 0.000428 0.000049 -0.000005 -0.000061 0.000001 0.000001 14 H 0.000564 0.000073 0.000049 -0.000008 0.000022 0.000000 15 C 0.532239 -0.052416 -0.051195 0.292016 -0.045140 -0.042477 16 H -0.040454 0.001994 -0.001362 -0.031309 0.001653 -0.001328 7 8 9 10 11 12 1 C 0.000733 0.000285 -0.000077 -0.007330 -0.009910 -0.000020 2 H -0.000008 0.000022 0.000000 0.001036 0.000564 0.000096 3 H -0.000061 0.000001 0.000001 0.000077 0.000428 0.000000 4 C 0.223447 -0.044681 -0.042140 -0.097727 0.000733 0.000969 5 H -0.044681 0.003006 -0.001311 -0.001631 0.000285 0.000543 6 H -0.042140 -0.001311 -0.001473 0.004157 -0.000077 -0.000033 7 C 5.455741 0.394810 0.387308 0.292016 -0.089343 -0.031309 8 H 0.394810 0.488200 -0.022128 -0.045140 -0.000285 0.001653 9 H 0.387308 -0.022128 0.497594 -0.042477 0.002621 -0.001328 10 C 0.292016 -0.045140 -0.042477 5.317022 0.532239 0.401224 11 C -0.089343 -0.000285 0.002621 0.532239 5.209720 -0.040454 12 H -0.031309 0.001653 -0.001328 0.401224 -0.040454 0.450960 13 H 0.002558 0.000048 -0.000054 -0.051195 0.393388 -0.001362 14 H -0.002118 0.001706 0.000051 -0.052416 0.399236 0.001994 15 C -0.097727 -0.001631 0.004157 -0.014694 -0.007330 0.000122 16 H 0.000969 0.000543 -0.000033 0.000122 -0.000020 0.000002 13 14 15 16 1 C 0.000428 0.000564 0.532239 -0.040454 2 H 0.000049 0.000073 -0.052416 0.001994 3 H -0.000005 0.000049 -0.051195 -0.001362 4 C -0.000061 -0.000008 0.292016 -0.031309 5 H 0.000001 0.000022 -0.045140 0.001653 6 H 0.000001 0.000000 -0.042477 -0.001328 7 C 0.002558 -0.002118 -0.097727 0.000969 8 H 0.000048 0.001706 -0.001631 0.000543 9 H -0.000054 0.000051 0.004157 -0.000033 10 C -0.051195 -0.052416 -0.014694 0.000122 11 C 0.393388 0.399236 -0.007330 -0.000020 12 H -0.001362 0.001994 0.000122 0.000002 13 H 0.469276 -0.019022 0.000077 0.000000 14 H -0.019022 0.458472 0.001036 0.000096 15 C 0.000077 0.001036 5.317022 0.401224 16 H 0.000000 0.000096 0.401224 0.450960 Mulliken atomic charges: 1 1 C -0.391795 2 H 0.210266 3 H 0.205872 4 C -0.450194 5 H 0.224904 6 H 0.219290 7 C -0.450194 8 H 0.224904 9 H 0.219290 10 C -0.235285 11 C -0.391795 12 H 0.216941 13 H 0.205872 14 H 0.210267 15 C -0.235285 16 H 0.216941 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.024343 4 C -0.006000 7 C -0.006000 10 C -0.018343 11 C 0.024343 15 C -0.018343 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= 1.7214 ZZ= 1.9480 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= -475.1391 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= 2.255996315070D+02 E-N=-9.895337259494D+02 KE= 2.311557345537D+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 0.022367226 0.019704874 -0.047678430 2 1 0.000520509 0.000692166 0.005167101 3 1 -0.001828824 -0.002179400 0.005115242 4 6 0.024295183 0.001844935 0.018032727 5 1 -0.008439923 0.002430106 0.001867647 6 1 -0.000534877 0.007546375 -0.008144982 7 6 -0.013815178 -0.015001754 0.022426053 8 1 0.007950144 -0.001815243 -0.003758421 9 1 -0.004208018 -0.001592010 -0.010165260 10 6 0.051215796 -0.012018670 0.012357241 11 6 -0.043698643 0.007075422 -0.034672286 12 1 -0.004103170 0.001905974 -0.001863581 13 1 0.004192086 -0.000787534 0.004008271 14 1 0.001722040 -0.003507692 0.003490015 15 6 -0.038171171 -0.004357966 0.038002317 16 1 0.002536818 0.000060417 -0.004183654 ------------------------------------------------------------------- Cartesian Forces: Max 0.051215796 RMS 0.017429264 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.045088605 RMS 0.012987133 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 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 761843 trying DSYEV. 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=-4.06942611D-02 EMin= 2.36824102D-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)= 0.31949713 RMS(Int)= 0.01321779 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 -0.00001 0.00000 -0.00002 -0.00002 2.02199 R2 2.02201 0.00255 0.00000 0.00542 0.00542 2.02742 R3 2.56096 -0.04509 0.00000 -0.06819 -0.06819 2.49277 R4 2.02201 0.00883 0.00000 0.01875 0.01875 2.04076 R5 2.02201 0.01075 0.00000 0.02283 0.02283 2.04484 R6 2.91018 0.02658 0.00000 0.07153 0.07153 2.98171 R7 2.91018 -0.00920 0.00000 -0.02475 -0.02475 2.88542 R8 2.02201 0.00883 0.00000 0.01875 0.01875 2.04076 R9 2.02201 0.01075 0.00000 0.02283 0.02283 2.04484 R10 2.91018 -0.00920 0.00000 -0.02475 -0.02475 2.88542 R11 2.56096 -0.04509 0.00000 -0.06819 -0.06819 2.49277 R12 2.02201 0.00294 0.00000 0.00623 0.00623 2.02824 R13 2.02201 0.00255 0.00000 0.00542 0.00542 2.02742 R14 2.02201 -0.00001 0.00000 -0.00002 -0.00002 2.02199 R15 2.02201 0.00294 0.00000 0.00623 0.00623 2.02824 A1 2.09440 -0.00698 0.00000 -0.03050 -0.03050 2.06390 A2 2.09440 0.00346 0.00000 0.01514 0.01514 2.10954 A3 2.09440 0.00351 0.00000 0.01536 0.01536 2.10975 A4 1.91063 0.00387 0.00000 -0.01939 -0.02085 1.88978 A5 1.91063 -0.00669 0.00000 0.00135 -0.00234 1.90830 A6 1.91063 -0.00939 0.00000 -0.00723 -0.01159 1.89905 A7 1.91063 -0.01347 0.00000 -0.05926 -0.05728 1.85336 A8 1.91063 -0.01330 0.00000 -0.05650 -0.05430 1.85633 A9 1.91063 0.03897 0.00000 0.14103 0.13992 2.05055 A10 1.91063 -0.00669 0.00000 0.00135 -0.00234 1.90830 A11 1.91063 -0.01347 0.00000 -0.05926 -0.05728 1.85335 A12 1.91063 0.03897 0.00000 0.14104 0.13992 2.05055 A13 1.91063 0.00387 0.00000 -0.01939 -0.02085 1.88978 A14 1.91063 -0.00939 0.00000 -0.00723 -0.01159 1.89905 A15 1.91063 -0.01330 0.00000 -0.05650 -0.05430 1.85633 A16 2.09440 0.01999 0.00000 0.06725 0.06711 2.16151 A17 2.09440 -0.01375 0.00000 -0.05005 -0.05018 2.04422 A18 2.09440 -0.00624 0.00000 -0.01720 -0.01735 2.07705 A19 2.09440 0.00351 0.00000 0.01536 0.01536 2.10975 A20 2.09440 0.00346 0.00000 0.01514 0.01514 2.10954 A21 2.09440 -0.00698 0.00000 -0.03050 -0.03050 2.06390 A22 2.09440 0.01999 0.00000 0.06725 0.06711 2.16151 A23 2.09440 -0.00624 0.00000 -0.01720 -0.01735 2.07705 A24 2.09440 -0.01375 0.00000 -0.05005 -0.05018 2.04422 D1 0.00000 0.00018 0.00000 0.00569 0.00586 0.00585 D2 3.14159 -0.00172 0.00000 -0.02577 -0.02593 3.11566 D3 -3.14159 0.00015 0.00000 0.00533 0.00549 -3.13610 D4 0.00000 -0.00175 0.00000 -0.02613 -0.02630 -0.02630 D5 -3.14159 -0.00837 0.00000 -0.04657 -0.04770 3.09389 D6 1.04720 -0.00076 0.00000 0.01265 0.01141 1.05861 D7 -1.04720 -0.00010 0.00000 0.03177 0.03244 -1.01476 D8 1.04720 -0.00076 0.00000 0.01265 0.01141 1.05861 D9 -1.04720 0.00684 0.00000 0.07186 0.07053 -0.97667 D10 3.14159 0.00751 0.00000 0.09099 0.09155 -3.05004 D11 -1.04720 -0.00010 0.00000 0.03177 0.03244 -1.01476 D12 3.14159 0.00751 0.00000 0.09099 0.09155 -3.05004 D13 1.04720 0.00818 0.00000 0.11011 0.11258 1.15978 D14 0.52360 0.00259 0.00000 -0.02442 -0.02413 0.49947 D15 -2.61799 0.00449 0.00000 0.00704 0.00711 -2.61089 D16 2.61799 -0.00656 0.00000 -0.08720 -0.08628 2.53172 D17 -0.52360 -0.00467 0.00000 -0.05574 -0.05504 -0.57864 D18 -1.57080 -0.00733 0.00000 -0.10801 -0.10889 -1.67969 D19 1.57080 -0.00544 0.00000 -0.07655 -0.07765 1.49315 D20 -1.57080 -0.00733 0.00000 -0.10801 -0.10889 -1.67969 D21 1.57080 -0.00544 0.00000 -0.07655 -0.07765 1.49315 D22 0.52360 0.00259 0.00000 -0.02442 -0.02413 0.49947 D23 -2.61799 0.00449 0.00000 0.00704 0.00711 -2.61089 D24 2.61799 -0.00656 0.00000 -0.08720 -0.08628 2.53172 D25 -0.52360 -0.00467 0.00000 -0.05574 -0.05504 -0.57864 D26 -3.14159 0.00015 0.00000 0.00533 0.00549 -3.13610 D27 0.00000 0.00017 0.00000 0.00569 0.00585 0.00586 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 1.169702 0.001800 NO RMS Displacement 0.317411 0.001200 NO Predicted change in Energy=-2.395673D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.601601 0.562288 4.271097 2 1 0 -0.349049 0.156263 4.547304 3 1 0 1.245587 0.922601 5.049875 4 6 0 0.108155 0.131909 1.844915 5 1 0 -0.931625 0.229712 2.119734 6 1 0 0.304929 0.801201 1.017734 7 6 0 0.370321 -1.326494 1.302744 8 1 0 1.398476 -1.409702 0.983043 9 1 0 -0.265451 -1.444655 0.435143 10 6 0 0.048417 -2.493004 2.233904 11 6 0 0.943184 -3.095546 2.993115 12 1 0 -0.963718 -2.850114 2.239071 13 1 0 0.665119 -3.915249 3.626999 14 1 0 1.965390 -2.779354 2.993156 15 6 0 0.972090 0.617938 3.006301 16 1 0 1.921999 1.053169 2.760905 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.069991 0.000000 3 H 1.072866 1.839217 0.000000 4 C 2.512981 2.740901 3.491521 0.000000 5 H 2.662659 2.497577 3.715654 1.079923 0.000000 6 H 3.275586 3.647122 4.142190 1.082081 1.752161 7 C 3.525918 3.639125 4.457074 1.577852 2.187307 8 H 3.915999 4.267323 4.690644 2.187308 3.067428 9 H 4.415216 4.413592 5.402119 2.147694 2.466808 10 C 3.713620 3.539550 4.585768 2.654251 2.895980 11 C 3.889687 3.828790 4.524071 3.525919 3.915999 12 H 4.268938 3.839800 5.197599 3.193232 3.082305 13 H 4.524072 4.295661 5.076053 4.457075 4.690644 14 H 3.828788 4.048438 4.295659 3.639125 4.267323 15 C 1.319116 2.081645 2.084182 1.526901 2.135616 16 H 2.065211 3.025446 2.390390 2.231096 3.038479 6 7 8 9 10 6 H 0.000000 7 C 2.147694 0.000000 8 H 2.466808 1.079923 0.000000 9 H 2.389271 1.082081 1.752161 0.000000 10 C 3.520888 1.526901 2.135616 2.105490 0.000000 11 C 4.415217 2.512981 2.662659 3.275586 1.319116 12 H 4.053792 2.231096 3.038479 2.391035 1.073299 13 H 5.402120 3.491521 3.715653 4.142190 2.084182 14 H 4.413592 2.740901 2.497577 3.647122 2.081645 15 C 2.105490 2.654250 2.895980 3.520888 3.335825 16 H 2.391035 3.193232 3.082305 4.053792 4.045168 11 12 13 14 15 11 C 0.000000 12 H 2.065211 0.000000 13 H 1.072866 2.390390 0.000000 14 H 1.069991 3.025446 1.839217 0.000000 15 C 3.713620 4.045167 4.585769 3.539549 0.000000 16 H 4.268939 4.882140 5.197600 3.839799 1.073299 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.924137 -1.115740 0.283038 2 1 0 1.567558 -1.265325 1.280714 3 1 0 2.533060 -1.880683 -0.158681 4 6 0 0.768607 1.113334 0.177899 5 1 0 0.887277 1.137637 1.251007 6 1 0 1.172472 2.031041 -0.229047 7 6 0 -0.768606 1.113334 -0.177899 8 1 0 -0.887276 1.137637 -1.251007 9 1 0 -1.172472 2.031041 0.229047 10 6 0 -1.622572 -0.019759 0.386255 11 6 0 -1.924138 -1.115739 -0.283038 12 1 0 -2.016088 0.110323 1.376303 13 1 0 -2.533062 -1.880682 0.158681 14 1 0 -1.567557 -1.265325 -1.280713 15 6 0 1.622572 -0.019759 -0.386255 16 1 0 2.016088 0.110322 -1.376303 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1762609 2.3687348 1.8205522 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 217.8816491230 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) = -231.685223819 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 0.004309091 0.001197560 -0.007984856 2 1 -0.001553901 -0.001200306 0.003868688 3 1 -0.002176815 -0.000187268 0.002240988 4 6 0.006566210 -0.001915150 0.004525112 5 1 -0.003001137 -0.001182868 -0.000455328 6 1 -0.004403276 0.000713006 -0.004046570 7 6 -0.003541055 -0.001882695 0.007153778 8 1 0.002626548 0.001653147 -0.000990811 9 1 0.002009640 0.002292019 -0.005194219 10 6 0.007373064 0.008974513 0.003708721 11 6 -0.007515123 0.002827423 -0.004391972 12 1 -0.003086310 0.002988253 0.000152934 13 1 0.002944516 -0.000776518 0.000722803 14 1 0.003257398 -0.000938332 0.002707558 15 6 -0.006180380 -0.010471866 0.000895660 16 1 0.002371528 -0.002090917 -0.002912486 ------------------------------------------------------------------- Cartesian Forces: Max 0.010471866 RMS 0.004050004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019072412 RMS 0.004901524 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=-3.85626582D-03 EMin= 2.36804791D-03 Quartic linear search produced a step of -0.26125. Iteration 1 RMS(Cart)= 0.14058939 RMS(Int)= 0.00252161 Iteration 2 RMS(Cart)= 0.00524311 RMS(Int)= 0.00024647 Iteration 3 RMS(Cart)= 0.00001076 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 2.02199 0.00283 0.00000 0.00558 0.00558 2.02757 R2 2.02742 0.00026 -0.00141 0.00294 0.00153 2.02895 R3 2.49277 -0.00195 0.01781 -0.03403 -0.01621 2.47655 R4 2.04076 0.00267 -0.00490 0.01368 0.00878 2.04954 R5 2.04484 0.00273 -0.00596 0.01565 0.00968 2.05452 R6 2.98171 -0.01465 -0.01869 -0.00616 -0.02485 2.95686 R7 2.88542 -0.00885 0.00647 -0.03355 -0.02709 2.85834 R8 2.04076 0.00267 -0.00490 0.01368 0.00878 2.04954 R9 2.04484 0.00273 -0.00596 0.01565 0.00968 2.05452 R10 2.88542 -0.00885 0.00647 -0.03355 -0.02709 2.85834 R11 2.49277 -0.00195 0.01781 -0.03403 -0.01621 2.47655 R12 2.02824 0.00192 -0.00163 0.00658 0.00495 2.03319 R13 2.02742 0.00026 -0.00141 0.00294 0.00153 2.02895 R14 2.02199 0.00283 0.00000 0.00558 0.00558 2.02757 R15 2.02824 0.00192 -0.00163 0.00658 0.00495 2.03319 A1 2.06390 -0.00423 0.00797 -0.03147 -0.02351 2.04039 A2 2.10954 0.00223 -0.00396 0.01622 0.01226 2.12179 A3 2.10975 0.00200 -0.00401 0.01525 0.01124 2.12099 A4 1.88978 -0.00331 0.00545 -0.00556 0.00006 1.88984 A5 1.90830 0.00412 0.00061 -0.01067 -0.00956 1.89874 A6 1.89905 0.00681 0.00303 0.00205 0.00528 1.90433 A7 1.85336 0.00365 0.01496 -0.00528 0.00977 1.86312 A8 1.85633 0.00847 0.01419 0.02804 0.04183 1.89816 A9 2.05055 -0.01907 -0.03655 -0.00773 -0.04419 2.00636 A10 1.90830 0.00412 0.00061 -0.01067 -0.00956 1.89874 A11 1.85335 0.00365 0.01496 -0.00528 0.00977 1.86312 A12 2.05055 -0.01907 -0.03655 -0.00773 -0.04419 2.00636 A13 1.88978 -0.00331 0.00545 -0.00556 0.00006 1.88984 A14 1.89905 0.00681 0.00303 0.00205 0.00528 1.90433 A15 1.85633 0.00847 0.01419 0.02804 0.04183 1.89816 A16 2.16151 0.00185 -0.01753 0.03506 0.01708 2.17858 A17 2.04422 -0.00370 0.01311 -0.03618 -0.02352 2.02070 A18 2.07705 0.00187 0.00453 0.00246 0.00654 2.08359 A19 2.10975 0.00200 -0.00401 0.01525 0.01124 2.12099 A20 2.10954 0.00223 -0.00396 0.01622 0.01226 2.12179 A21 2.06390 -0.00423 0.00797 -0.03147 -0.02351 2.04039 A22 2.16151 0.00185 -0.01753 0.03506 0.01708 2.17858 A23 2.07705 0.00187 0.00453 0.00246 0.00654 2.08359 A24 2.04422 -0.00370 0.01311 -0.03618 -0.02352 2.02070 D1 0.00585 0.00024 -0.00153 -0.01011 -0.01195 -0.00609 D2 3.11566 0.00109 0.00678 0.04084 0.04793 -3.11960 D3 -3.13610 0.00005 -0.00143 -0.01464 -0.01639 3.13070 D4 -0.02630 0.00090 0.00687 0.03630 0.04348 0.01719 D5 3.09389 0.00163 0.01246 -0.05169 -0.03936 3.05452 D6 1.05861 0.00148 -0.00298 -0.03700 -0.03984 1.01877 D7 -1.01476 -0.00039 -0.00847 -0.06428 -0.07296 -1.08771 D8 1.05861 0.00148 -0.00298 -0.03700 -0.03984 1.01877 D9 -0.97667 0.00133 -0.01842 -0.02230 -0.04032 -1.01699 D10 -3.05004 -0.00054 -0.02392 -0.04958 -0.07343 -3.12347 D11 -1.01476 -0.00039 -0.00847 -0.06428 -0.07296 -1.08771 D12 -3.05004 -0.00054 -0.02392 -0.04958 -0.07343 -3.12347 D13 1.15978 -0.00241 -0.02941 -0.07686 -0.10655 1.05323 D14 0.49947 -0.00244 0.00630 0.04970 0.05560 0.55507 D15 -2.61089 -0.00337 -0.00186 -0.00099 -0.00281 -2.61369 D16 2.53172 0.00154 0.02254 0.05899 0.08144 2.61316 D17 -0.57864 0.00062 0.01438 0.00830 0.02303 -0.55561 D18 -1.67969 0.00081 0.02845 0.06854 0.09682 -1.58287 D19 1.49315 -0.00011 0.02029 0.01786 0.03841 1.53155 D20 -1.67969 0.00081 0.02845 0.06854 0.09682 -1.58287 D21 1.49315 -0.00011 0.02029 0.01786 0.03841 1.53155 D22 0.49947 -0.00244 0.00630 0.04970 0.05561 0.55507 D23 -2.61089 -0.00337 -0.00186 -0.00099 -0.00281 -2.61369 D24 2.53172 0.00154 0.02254 0.05899 0.08144 2.61316 D25 -0.57864 0.00062 0.01438 0.00830 0.02303 -0.55561 D26 -3.13610 0.00005 -0.00144 -0.01464 -0.01639 3.13070 D27 0.00586 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 0.04792 -3.11960 Item Value Threshold Converged? Maximum Force 0.019072 0.000450 NO RMS Force 0.004902 0.000300 NO Maximum Displacement 0.505586 0.001800 NO RMS Displacement 0.141324 0.001200 NO Predicted change in Energy=-1.379697D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.609114 0.368445 4.237058 2 1 0 -0.336308 -0.062104 4.505420 3 1 0 1.258625 0.655057 5.042516 4 6 0 0.109180 0.143831 1.793915 5 1 0 -0.938131 0.254928 2.052934 6 1 0 0.330602 0.819536 0.971475 7 6 0 0.345174 -1.308132 1.260618 8 1 0 1.371109 -1.392393 0.919076 9 1 0 -0.311253 -1.437719 0.403691 10 6 0 0.063865 -2.408504 2.259569 11 6 0 0.949339 -2.918863 3.079920 12 1 0 -0.951934 -2.761533 2.293112 13 1 0 0.688752 -3.693742 3.775931 14 1 0 1.966972 -2.578969 3.090337 15 6 0 0.957609 0.532225 2.984367 16 1 0 1.922710 0.948901 2.755101 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072946 0.000000 3 H 1.073673 1.829372 0.000000 4 C 2.503863 2.755563 3.483674 0.000000 5 H 2.679039 2.545071 3.731413 1.084571 0.000000 6 H 3.308335 3.702813 4.178715 1.087204 1.760119 7 C 3.426335 3.541997 4.357896 1.564703 2.172048 8 H 3.832779 4.188890 4.605156 2.172048 3.054814 9 H 4.336359 4.326329 5.325685 2.147275 2.445001 10 C 3.452420 3.272549 4.307859 2.594861 2.853168 11 C 3.501588 3.441803 4.089052 3.426335 3.832779 12 H 4.001569 3.544039 4.911097 3.133097 3.026039 13 H 4.089052 3.843396 4.565199 4.357896 4.605156 14 H 3.441802 3.693530 3.843395 3.541997 4.188890 15 C 1.310536 2.083518 2.083668 1.512567 2.130326 16 H 2.063651 3.031321 2.399920 2.204746 3.026392 6 7 8 9 10 6 H 0.000000 7 C 2.147275 0.000000 8 H 2.445001 1.084571 0.000000 9 H 2.414448 1.087204 1.760119 0.000000 10 C 3.485768 1.512567 2.130326 2.127774 0.000000 11 C 4.336359 2.503863 2.679039 3.308335 1.310536 12 H 4.026869 2.204746 3.026392 2.394340 1.075919 13 H 5.325686 3.483674 3.731413 4.178714 2.083668 14 H 4.326329 2.755563 2.545072 3.702813 2.083518 15 C 2.127774 2.594861 2.853168 3.485768 3.157847 16 H 2.394340 3.133097 3.026039 4.026869 3.869499 11 12 13 14 15 11 C 0.000000 12 H 2.063651 0.000000 13 H 1.073673 2.399920 0.000000 14 H 1.072946 3.031321 1.829372 0.000000 15 C 3.452420 3.869499 4.307859 3.272548 0.000000 16 H 4.001569 4.716389 4.911097 3.544039 1.075919 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.726877 -1.148624 0.288398 2 1 0 1.335214 -1.299579 1.275832 3 1 0 2.277973 -1.961655 -0.145246 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 -0.763288 1.159449 -0.171653 8 1 0 -0.879041 1.204134 -1.249103 9 1 0 -1.180175 2.068810 0.254118 10 6 0 -1.537152 -0.026092 0.360780 11 6 0 -1.726877 -1.148623 -0.288398 12 1 0 -1.928314 0.079890 1.357455 13 1 0 -2.277974 -1.961654 0.145246 14 1 0 -1.335213 -1.299579 -1.275831 15 6 0 1.537152 -0.026092 -0.360780 16 1 0 1.928314 0.079890 -1.357456 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9160634 2.7419426 1.9830754 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 221.7232903646 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) = -231.687331270 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 -0.001957901 0.000872968 0.005611772 2 1 -0.000519046 0.000457376 0.001350439 3 1 -0.000668234 -0.000626177 0.000632837 4 6 -0.003026218 -0.000229425 0.002584545 5 1 -0.000331422 -0.000287375 -0.001386096 6 1 -0.003207399 -0.000005187 0.001230600 7 6 0.003854535 -0.000810488 0.000613270 8 1 -0.000277466 0.001051805 -0.000964584 9 1 0.003384738 -0.000217445 -0.000545988 10 6 -0.008346139 0.007470871 -0.002609579 11 6 0.004087262 -0.003546217 0.002608823 12 1 -0.000635487 -0.000017305 -0.000089696 13 1 0.000961253 0.000258319 0.000498387 14 1 0.000990478 -0.001049227 0.000469480 15 6 0.005165396 -0.003477678 -0.009669847 16 1 0.000525650 0.000155186 -0.000334363 ------------------------------------------------------------------- Cartesian Forces: Max 0.009669847 RMS 0.002902073 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008008172 RMS 0.002036178 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=-3.83263489D-03 EMin= 2.36824169D-03 Quartic linear search produced a step of -0.11695. Iteration 1 RMS(Cart)= 0.09455744 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 2.02757 0.00061 -0.00065 0.00320 0.00254 2.03012 R2 2.02895 -0.00010 -0.00018 -0.00053 -0.00071 2.02824 R3 2.47655 0.00801 0.00190 0.01840 0.02030 2.49685 R4 2.04954 -0.00004 -0.00103 -0.00006 -0.00108 2.04846 R5 2.05452 -0.00159 -0.00113 -0.00414 -0.00527 2.04925 R6 2.95686 -0.00230 0.00291 -0.02470 -0.02179 2.93507 R7 2.85834 -0.00114 0.00317 -0.00848 -0.00531 2.85303 R8 2.04954 -0.00004 -0.00103 -0.00006 -0.00108 2.04846 R9 2.05452 -0.00159 -0.00113 -0.00414 -0.00527 2.04925 R10 2.85834 -0.00114 0.00317 -0.00848 -0.00531 2.85303 R11 2.47655 0.00801 0.00190 0.01840 0.02030 2.49685 R12 2.03319 0.00060 -0.00058 0.00211 0.00153 2.03472 R13 2.02895 -0.00010 -0.00018 -0.00053 -0.00071 2.02824 R14 2.02757 0.00061 -0.00065 0.00320 0.00254 2.03012 R15 2.03319 0.00060 -0.00058 0.00211 0.00153 2.03472 A1 2.04039 -0.00156 0.00275 -0.01201 -0.00927 2.03112 A2 2.12179 0.00095 -0.00143 0.00712 0.00568 2.12748 A3 2.12099 0.00061 -0.00131 0.00492 0.00359 2.12458 A4 1.88984 -0.00183 -0.00001 -0.01375 -0.01396 1.87588 A5 1.89874 0.00131 0.00112 0.00882 0.01033 1.90906 A6 1.90433 0.00330 -0.00062 0.03128 0.03080 1.93513 A7 1.86312 0.00178 -0.00114 0.00989 0.00867 1.87179 A8 1.89816 0.00123 -0.00489 0.01736 0.01226 1.91042 A9 2.00636 -0.00574 0.00517 -0.05303 -0.04770 1.95866 A10 1.89874 0.00131 0.00112 0.00882 0.01033 1.90906 A11 1.86312 0.00178 -0.00114 0.00989 0.00867 1.87179 A12 2.00636 -0.00574 0.00517 -0.05303 -0.04770 1.95866 A13 1.88984 -0.00183 -0.00001 -0.01375 -0.01396 1.87588 A14 1.90433 0.00330 -0.00062 0.03128 0.03080 1.93513 A15 1.89816 0.00123 -0.00489 0.01736 0.01226 1.91042 A16 2.17858 0.00001 -0.00200 -0.00362 -0.00568 2.17290 A17 2.02070 -0.00023 0.00275 -0.00181 0.00088 2.02158 A18 2.08359 0.00024 -0.00076 0.00595 0.00512 2.08870 A19 2.12099 0.00061 -0.00131 0.00492 0.00359 2.12458 A20 2.12179 0.00095 -0.00143 0.00712 0.00568 2.12748 A21 2.04039 -0.00156 0.00275 -0.01201 -0.00927 2.03112 A22 2.17858 0.00001 -0.00200 -0.00362 -0.00568 2.17290 A23 2.08359 0.00024 -0.00076 0.00595 0.00512 2.08870 A24 2.02070 -0.00023 0.00275 -0.00181 0.00088 2.02158 D1 -0.00609 -0.00021 0.00140 0.00069 0.00214 -0.00395 D2 -3.11960 -0.00090 -0.00560 -0.02234 -0.02800 3.13558 D3 3.13070 0.00009 0.00192 0.00839 0.01036 3.14106 D4 0.01719 -0.00060 -0.00509 -0.01465 -0.01979 -0.00260 D5 3.05452 -0.00044 0.00460 0.10597 0.11059 -3.11807 D6 1.01877 0.00010 0.00466 0.11235 0.11704 1.13581 D7 -1.08771 0.00085 0.00853 0.11642 0.12493 -0.96278 D8 1.01877 0.00010 0.00466 0.11235 0.11704 1.13581 D9 -1.01699 0.00063 0.00472 0.11872 0.12349 -0.89350 D10 -3.12347 0.00139 0.00859 0.12280 0.13138 -2.99209 D11 -1.08771 0.00085 0.00853 0.11642 0.12493 -0.96278 D12 -3.12347 0.00139 0.00859 0.12280 0.13138 -2.99209 D13 1.05323 0.00215 0.01246 0.12688 0.13927 1.19250 D14 0.55507 -0.00128 -0.00650 -0.15910 -0.16579 0.38929 D15 -2.61369 -0.00061 0.00033 -0.13669 -0.13662 -2.75032 D16 2.61316 -0.00091 -0.00952 -0.14791 -0.15732 2.45583 D17 -0.55561 -0.00024 -0.00269 -0.12551 -0.12816 -0.68377 D18 -1.58287 -0.00149 -0.01132 -0.15732 -0.16845 -1.75132 D19 1.53155 -0.00082 -0.00449 -0.13491 -0.13929 1.39226 D20 -1.58287 -0.00149 -0.01132 -0.15732 -0.16845 -1.75132 D21 1.53155 -0.00082 -0.00449 -0.13491 -0.13929 1.39226 D22 0.55507 -0.00129 -0.00650 -0.15910 -0.16579 0.38929 D23 -2.61369 -0.00061 0.00033 -0.13669 -0.13662 -2.75032 D24 2.61316 -0.00091 -0.00952 -0.14791 -0.15732 2.45583 D25 -0.55561 -0.00024 -0.00269 -0.12551 -0.12816 -0.68377 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 -0.01979 -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 0.302161 0.001800 NO RMS Displacement 0.099214 0.001200 NO Predicted change in Energy=-2.870857D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.607105 0.447930 4.244901 2 1 0 -0.360879 0.097792 4.552332 3 1 0 1.278454 0.742975 5.028615 4 6 0 0.060484 0.117597 1.820678 5 1 0 -0.982912 0.145970 2.113201 6 1 0 0.189045 0.819473 1.004099 7 6 0 0.403888 -1.294476 1.272531 8 1 0 1.453038 -1.330072 1.002220 9 1 0 -0.171473 -1.435425 0.364207 10 6 0 0.064717 -2.387338 2.257406 11 6 0 0.943165 -2.988075 3.040488 12 1 0 -0.971825 -2.675683 2.299578 13 1 0 0.652423 -3.760945 3.726133 14 1 0 1.986486 -2.732517 3.023899 15 6 0 0.952858 0.515952 2.971481 16 1 0 1.930849 0.877805 2.703268 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074292 0.000000 3 H 1.073297 1.824971 0.000000 4 C 2.506945 2.764031 3.487894 0.000000 5 H 2.676468 2.517659 3.737623 1.083998 0.000000 6 H 3.288711 3.662403 4.170059 1.084416 1.748484 7 C 3.451415 3.644225 4.361678 1.553172 2.169061 8 H 3.793663 4.234665 4.532092 2.169061 3.057259 9 H 4.383263 4.463969 5.348309 2.141726 2.493637 10 C 3.504720 3.409353 4.353345 2.542725 2.745172 11 C 3.656458 3.675429 4.240967 3.451415 3.793663 12 H 4.004281 3.624958 4.919209 3.016194 2.827824 13 H 4.240967 4.074216 4.730080 4.361678 4.532092 14 H 3.675430 3.982070 4.074216 3.644225 4.234665 15 C 1.321277 2.097583 2.095078 1.509756 2.149590 16 H 2.076950 3.046223 2.418891 2.203440 3.061661 6 7 8 9 10 6 H 0.000000 7 C 2.141726 0.000000 8 H 2.493637 1.083998 0.000000 9 H 2.371497 1.084416 1.748484 0.000000 10 C 3.445268 1.509756 2.149590 2.132164 0.000000 11 C 4.383263 2.506945 2.676468 3.288710 1.321277 12 H 3.904100 2.203440 3.061661 2.434021 1.076727 13 H 5.348309 3.487894 3.737623 4.170059 2.095078 14 H 4.463969 2.764031 2.517658 3.662403 2.097583 15 C 2.132164 2.542725 2.745172 3.445268 3.118940 16 H 2.434022 3.016193 2.827824 3.904100 3.787136 11 12 13 14 15 11 C 0.000000 12 H 2.076950 0.000000 13 H 1.073297 2.418891 0.000000 14 H 1.074292 3.046223 1.824971 0.000000 15 C 3.504720 3.787136 4.353345 3.409353 0.000000 16 H 4.004281 4.606057 4.919209 3.624958 1.076727 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.810093 -1.132456 0.256876 2 1 0 1.524639 -1.289944 1.280506 3 1 0 2.355349 -1.928099 -0.213883 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 -0.747216 1.137569 -0.211550 8 1 0 -0.814799 1.125541 -1.293372 9 1 0 -1.178446 2.071586 0.131393 10 6 0 -1.510421 -0.018880 0.388041 11 6 0 -1.810093 -1.132456 -0.256876 12 1 0 -1.819195 0.103519 1.412257 13 1 0 -2.355349 -1.928099 0.213883 14 1 0 -1.524639 -1.289944 -1.280506 15 6 0 1.510421 -0.018880 -0.388041 16 1 0 1.819195 0.103519 -1.412257 --------------------------------------------------------------------- Rotational constants (GHZ): 5.0031836 2.6520922 1.9635410 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 221.3314932466 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) = -231.689803802 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 0.002226787 0.001757745 -0.006823101 2 1 0.000273831 0.000089341 -0.000380671 3 1 0.000310983 -0.000522204 0.000197672 4 6 0.001421937 0.000962061 0.000304955 5 1 0.000313713 -0.000575222 0.001465148 6 1 -0.000605037 0.002295333 0.000313893 7 6 -0.001262736 -0.001161940 0.000309648 8 1 0.000451979 -0.000386047 0.001490851 9 1 0.000344757 -0.001968564 -0.001318722 10 6 0.006761636 -0.004275487 0.001545108 11 6 -0.005238320 0.002023007 -0.004803166 12 1 -0.000019217 0.001147087 0.000895100 13 1 -0.000113077 0.000273749 0.000566357 14 1 -0.000423486 0.000098545 -0.000197044 15 6 -0.004691372 0.001676420 0.006447294 16 1 0.000247622 -0.001433825 -0.000013320 ------------------------------------------------------------------- Cartesian Forces: Max 0.006823101 RMS 0.002372526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007556293 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=-1.60578091D-03 EMin= 2.32448258D-03 Quartic linear search produced a step of 0.22971. Iteration 1 RMS(Cart)= 0.08685455 RMS(Int)= 0.00249659 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 2.03012 -0.00038 0.00058 -0.00085 -0.00026 2.02985 R2 2.02824 0.00020 -0.00016 0.00018 0.00002 2.02825 R3 2.49685 -0.00756 0.00466 -0.01063 -0.00597 2.49089 R4 2.04846 0.00008 -0.00025 -0.00091 -0.00116 2.04730 R5 2.04925 0.00118 -0.00121 0.00211 0.00090 2.05015 R6 2.93507 0.00451 -0.00501 0.00918 0.00417 2.93924 R7 2.85303 -0.00099 -0.00122 -0.00278 -0.00400 2.84902 R8 2.04846 0.00008 -0.00025 -0.00091 -0.00116 2.04730 R9 2.04925 0.00118 -0.00121 0.00211 0.00090 2.05015 R10 2.85303 -0.00099 -0.00122 -0.00278 -0.00400 2.84902 R11 2.49685 -0.00756 0.00466 -0.01063 -0.00597 2.49089 R12 2.03472 -0.00025 0.00035 -0.00106 -0.00071 2.03401 R13 2.02824 0.00020 -0.00016 0.00018 0.00002 2.02825 R14 2.03012 -0.00038 0.00058 -0.00085 -0.00026 2.02985 R15 2.03472 -0.00025 0.00035 -0.00106 -0.00071 2.03401 A1 2.03112 0.00017 -0.00213 0.00315 0.00098 2.03210 A2 2.12748 -0.00041 0.00131 -0.00370 -0.00244 2.12504 A3 2.12458 0.00024 0.00083 0.00060 0.00138 2.12596 A4 1.87588 0.00023 -0.00321 0.00440 0.00107 1.87695 A5 1.90906 -0.00036 0.00237 -0.00227 0.00003 1.90910 A6 1.93513 -0.00090 0.00708 -0.01104 -0.00404 1.93109 A7 1.87179 0.00087 0.00199 0.02000 0.02199 1.89378 A8 1.91042 -0.00165 0.00282 -0.00395 -0.00107 1.90935 A9 1.95866 0.00182 -0.01096 -0.00567 -0.01662 1.94204 A10 1.90906 -0.00036 0.00237 -0.00227 0.00003 1.90910 A11 1.87179 0.00087 0.00199 0.02000 0.02199 1.89378 A12 1.95866 0.00182 -0.01096 -0.00567 -0.01662 1.94204 A13 1.87588 0.00023 -0.00321 0.00440 0.00107 1.87695 A14 1.93513 -0.00090 0.00708 -0.01104 -0.00404 1.93109 A15 1.91042 -0.00165 0.00282 -0.00395 -0.00107 1.90935 A16 2.17290 0.00158 -0.00131 0.00239 0.00079 2.17369 A17 2.02158 -0.00094 0.00020 -0.00136 -0.00145 2.02012 A18 2.08870 -0.00064 0.00118 -0.00095 -0.00008 2.08863 A19 2.12458 0.00024 0.00083 0.00060 0.00138 2.12596 A20 2.12748 -0.00041 0.00131 -0.00370 -0.00244 2.12504 A21 2.03112 0.00017 -0.00213 0.00315 0.00098 2.03210 A22 2.17290 0.00158 -0.00131 0.00239 0.00079 2.17369 A23 2.08870 -0.00064 0.00118 -0.00095 -0.00008 2.08863 A24 2.02158 -0.00094 0.00020 -0.00136 -0.00145 2.02012 D1 -0.00395 -0.00025 0.00049 -0.02236 -0.02187 -0.02582 D2 3.13558 0.00025 -0.00643 0.02990 0.02347 -3.12414 D3 3.14106 -0.00077 0.00238 -0.04252 -0.04014 3.10092 D4 -0.00260 -0.00027 -0.00454 0.00974 0.00520 0.00260 D5 -3.11807 0.00091 0.02540 0.08580 0.11122 -3.00685 D6 1.13581 0.00036 0.02689 0.07087 0.09772 1.23353 D7 -0.96278 0.00075 0.02870 0.06607 0.09482 -0.86797 D8 1.13581 0.00036 0.02689 0.07087 0.09772 1.23353 D9 -0.89350 -0.00019 0.02837 0.05595 0.08422 -0.80928 D10 -2.99209 0.00019 0.03018 0.05115 0.08132 -2.91078 D11 -0.96278 0.00075 0.02870 0.06607 0.09482 -0.86797 D12 -2.99209 0.00019 0.03018 0.05115 0.08132 -2.91078 D13 1.19250 0.00058 0.03199 0.04634 0.07842 1.27092 D14 0.38929 0.00009 -0.03808 -0.08668 -0.12478 0.26450 D15 -2.75032 -0.00039 -0.03138 -0.13712 -0.16852 -2.91883 D16 2.45583 -0.00121 -0.03614 -0.09045 -0.12658 2.32925 D17 -0.68377 -0.00169 -0.02944 -0.14089 -0.17032 -0.85408 D18 -1.75132 -0.00008 -0.03870 -0.07163 -0.11033 -1.86165 D19 1.39226 -0.00056 -0.03200 -0.12208 -0.15406 1.23820 D20 -1.75132 -0.00008 -0.03870 -0.07163 -0.11033 -1.86165 D21 1.39226 -0.00056 -0.03200 -0.12207 -0.15406 1.23820 D22 0.38929 0.00009 -0.03808 -0.08668 -0.12478 0.26450 D23 -2.75032 -0.00039 -0.03138 -0.13712 -0.16852 -2.91883 D24 2.45583 -0.00121 -0.03614 -0.09045 -0.12658 2.32925 D25 -0.68377 -0.00169 -0.02944 -0.14089 -0.17032 -0.85408 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 -0.00455 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 0.311727 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 0.589077 0.540706 4.244295 2 1 0 -0.398000 0.262751 4.564017 3 1 0 1.281249 0.817221 5.016579 4 6 0 0.031173 0.101603 1.844296 5 1 0 -1.000097 0.065982 2.174351 6 1 0 0.092294 0.827470 1.040322 7 6 0 0.442575 -1.290252 1.285109 8 1 0 1.506757 -1.295949 1.082112 9 1 0 -0.070941 -1.448169 0.342582 10 6 0 0.078611 -2.394573 2.244785 11 6 0 0.945536 -3.061195 2.980650 12 1 0 -0.972960 -2.603536 2.339982 13 1 0 0.633967 -3.815529 3.677707 14 1 0 2.000827 -2.868876 2.924268 15 6 0 0.936018 0.526886 2.972729 16 1 0 1.939339 0.796425 2.691254 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074152 0.000000 3 H 1.073306 1.825412 0.000000 4 C 2.502811 2.758087 3.483989 0.000000 5 H 2.652453 2.472194 3.721177 1.083385 0.000000 6 H 3.254915 3.602184 4.150222 1.084893 1.749058 7 C 3.482908 3.724194 4.366771 1.555378 2.170582 8 H 3.770257 4.263955 4.471731 2.170582 3.054858 9 H 4.428839 4.566698 5.367184 2.160409 2.551737 10 C 3.588102 3.559125 4.409626 2.528544 2.687546 11 C 3.833738 3.919280 4.393156 3.482908 3.770257 12 H 3.994074 3.673216 4.893589 2.927758 2.674789 13 H 4.393156 4.299171 4.865587 4.366771 4.471731 14 H 3.919280 4.272029 4.299171 3.724194 4.263954 15 C 1.318120 2.093221 2.093037 1.507637 2.144384 16 H 2.073773 3.042237 2.416744 2.200276 3.072624 6 7 8 9 10 6 H 0.000000 7 C 2.160409 0.000000 8 H 2.551737 1.083385 0.000000 9 H 2.385796 1.084893 1.749058 0.000000 10 C 3.439837 1.507637 2.144384 2.129887 0.000000 11 C 4.428839 2.502811 2.652453 3.254916 1.318120 12 H 3.820431 2.200276 3.072624 2.477523 1.076351 13 H 5.367183 3.483989 3.721177 4.150222 2.093037 14 H 4.566698 2.758087 2.472194 3.602184 2.093221 15 C 2.129887 2.528544 2.687546 3.439837 3.130491 16 H 2.477523 2.927758 2.674789 3.820431 3.720768 11 12 13 14 15 11 C 0.000000 12 H 2.073773 0.000000 13 H 1.073306 2.416744 0.000000 14 H 1.074152 3.042237 1.825412 0.000000 15 C 3.588102 3.720768 4.409626 3.559124 0.000000 16 H 3.994074 4.490503 4.893589 3.673215 1.076351 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.902897 -1.103919 0.231025 2 1 0 1.711298 -1.246515 1.278288 3 1 0 2.417406 -1.899553 -0.273189 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 -0.742770 1.113776 -0.230422 8 1 0 -0.784067 1.044975 -1.310831 9 1 0 -1.191657 2.059489 0.054392 10 6 0 -1.512215 -0.016915 0.403979 11 6 0 -1.902896 -1.103919 -0.231025 12 1 0 -1.707799 0.083953 1.457593 13 1 0 -2.417406 -1.899553 0.273189 14 1 0 -1.711297 -1.246516 -1.278288 15 6 0 1.512215 -0.016915 -0.403979 16 1 0 1.707799 0.083953 -1.457593 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1641255 2.5223734 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 220.8077860921 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) = -231.690859064 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 0.001558286 0.000348125 -0.003129861 2 1 -0.000005571 0.000248876 0.000036166 3 1 -0.000195402 0.000554194 0.000140316 4 6 0.001596594 0.001179419 -0.000860484 5 1 -0.000361326 -0.000021941 0.000881743 6 1 -0.000123919 0.000672432 -0.000664149 7 6 -0.001963411 -0.000718898 -0.000555657 8 1 0.000712608 -0.000419075 0.000474417 9 1 -0.000280209 -0.000165075 -0.000896013 10 6 0.004615929 -0.001074052 0.002999727 11 6 -0.002812492 0.001226480 -0.001712038 12 1 -0.000289380 0.000167777 -0.000488903 13 1 0.000155419 -0.000504010 -0.000294686 14 1 -0.000014841 -0.000223274 -0.000114987 15 6 -0.002608506 -0.001446125 0.004750067 16 1 0.000016222 0.000175146 -0.000565660 ------------------------------------------------------------------- Cartesian Forces: Max 0.004750067 RMS 0.001458896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003194258 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=-6.54042344D-04 EMin= 1.91247479D-03 Quartic linear search produced a step of 0.20964. Iteration 1 RMS(Cart)= 0.10981848 RMS(Int)= 0.00384604 Iteration 2 RMS(Cart)= 0.00577553 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 2.02985 -0.00005 -0.00006 -0.00019 -0.00025 2.02961 R2 2.02825 0.00012 0.00000 0.00015 0.00016 2.02841 R3 2.49089 -0.00319 -0.00125 -0.00530 -0.00655 2.48433 R4 2.04730 0.00061 -0.00024 0.00104 0.00079 2.04810 R5 2.05015 0.00094 0.00019 0.00225 0.00244 2.05259 R6 2.93924 0.00177 0.00087 0.00453 0.00541 2.94465 R7 2.84902 0.00015 -0.00084 0.00117 0.00033 2.84935 R8 2.04730 0.00061 -0.00024 0.00104 0.00079 2.04810 R9 2.05015 0.00094 0.00019 0.00225 0.00244 2.05259 R10 2.84902 0.00015 -0.00084 0.00117 0.00033 2.84935 R11 2.49089 -0.00319 -0.00125 -0.00530 -0.00655 2.48433 R12 2.03401 0.00021 -0.00015 0.00027 0.00012 2.03413 R13 2.02825 0.00012 0.00000 0.00015 0.00016 2.02841 R14 2.02985 -0.00005 -0.00006 -0.00019 -0.00025 2.02961 R15 2.03401 0.00021 -0.00015 0.00027 0.00012 2.03413 A1 2.03210 -0.00015 0.00020 0.00069 0.00081 2.03291 A2 2.12504 0.00000 -0.00051 -0.00099 -0.00158 2.12346 A3 2.12596 0.00016 0.00029 0.00062 0.00083 2.12679 A4 1.87695 0.00036 0.00022 0.00234 0.00254 1.87949 A5 1.90910 -0.00012 0.00001 0.00011 0.00006 1.90915 A6 1.93109 -0.00120 -0.00085 -0.01115 -0.01202 1.91907 A7 1.89378 -0.00079 0.00461 0.00242 0.00701 1.90080 A8 1.90935 -0.00044 -0.00022 0.00281 0.00260 1.91195 A9 1.94204 0.00213 -0.00348 0.00368 0.00017 1.94221 A10 1.90910 -0.00012 0.00001 0.00011 0.00006 1.90915 A11 1.89378 -0.00079 0.00461 0.00242 0.00701 1.90080 A12 1.94204 0.00213 -0.00348 0.00368 0.00017 1.94221 A13 1.87695 0.00036 0.00022 0.00234 0.00254 1.87949 A14 1.93109 -0.00120 -0.00085 -0.01115 -0.01202 1.91907 A15 1.90935 -0.00044 -0.00022 0.00281 0.00260 1.91195 A16 2.17369 0.00176 0.00017 0.00674 0.00665 2.18034 A17 2.02012 -0.00139 -0.00030 -0.00579 -0.00634 2.01378 A18 2.08863 -0.00035 -0.00002 0.00070 0.00043 2.08906 A19 2.12596 0.00016 0.00029 0.00062 0.00083 2.12679 A20 2.12504 0.00000 -0.00051 -0.00099 -0.00158 2.12346 A21 2.03210 -0.00015 0.00020 0.00069 0.00081 2.03291 A22 2.17369 0.00176 0.00017 0.00674 0.00665 2.18034 A23 2.08863 -0.00035 -0.00002 0.00070 0.00043 2.08906 A24 2.02012 -0.00139 -0.00030 -0.00579 -0.00634 2.01378 D1 -0.02582 0.00013 -0.00458 0.01733 0.01278 -0.01304 D2 -3.12414 -0.00054 0.00492 -0.03062 -0.02573 3.13332 D3 3.10092 0.00083 -0.00841 0.04464 0.03626 3.13717 D4 0.00260 0.00016 0.00109 -0.00331 -0.00225 0.00034 D5 -3.00685 0.00008 0.02332 -0.01412 0.00921 -2.99764 D6 1.23353 0.00016 0.02049 -0.01835 0.00213 1.23565 D7 -0.86797 -0.00010 0.01988 -0.02567 -0.00578 -0.87375 D8 1.23353 0.00016 0.02049 -0.01835 0.00213 1.23565 D9 -0.80928 0.00025 0.01765 -0.02259 -0.00495 -0.81424 D10 -2.91078 -0.00001 0.01705 -0.02991 -0.01287 -2.92364 D11 -0.86797 -0.00010 0.01988 -0.02567 -0.00578 -0.87375 D12 -2.91078 -0.00001 0.01705 -0.02991 -0.01287 -2.92364 D13 1.27092 -0.00028 0.01644 -0.03722 -0.02078 1.25014 D14 0.26450 -0.00030 -0.02616 -0.10823 -0.13434 0.13016 D15 -2.91883 0.00036 -0.03533 -0.06185 -0.09718 -3.01601 D16 2.32925 -0.00085 -0.02654 -0.11034 -0.13686 2.19239 D17 -0.85408 -0.00019 -0.03570 -0.06396 -0.09970 -0.95378 D18 -1.86165 -0.00078 -0.02313 -0.10318 -0.12630 -1.98795 D19 1.23820 -0.00012 -0.03230 -0.05680 -0.08914 1.14906 D20 -1.86165 -0.00078 -0.02313 -0.10318 -0.12630 -1.98795 D21 1.23820 -0.00012 -0.03230 -0.05680 -0.08914 1.14906 D22 0.26450 -0.00030 -0.02616 -0.10823 -0.13434 0.13016 D23 -2.91883 0.00036 -0.03533 -0.06185 -0.09718 -3.01601 D24 2.32925 -0.00085 -0.02654 -0.11034 -0.13686 2.19239 D25 -0.85408 -0.00019 -0.03570 -0.06396 -0.09970 -0.95378 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 0.426795 0.001800 NO RMS Displacement 0.108745 0.001200 NO Predicted change in Energy=-4.059354D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.539440 0.658271 4.253369 2 1 0 -0.478771 0.488601 4.549981 3 1 0 1.220010 0.957155 5.027743 4 6 0 0.033964 0.095255 1.866120 5 1 0 -0.996475 0.055164 2.199620 6 1 0 0.093952 0.828690 1.067204 7 6 0 0.450655 -1.297551 1.305254 8 1 0 1.516265 -1.301615 1.107532 9 1 0 -0.060710 -1.464314 0.361597 10 6 0 0.102093 -2.402589 2.270083 11 6 0 0.976615 -3.155461 2.899930 12 1 0 -0.950475 -2.556207 2.434932 13 1 0 0.673030 -3.927623 3.580932 14 1 0 2.033715 -3.034613 2.753450 15 6 0 0.927549 0.516055 3.005387 16 1 0 1.954568 0.701747 2.741904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074021 0.000000 3 H 1.073389 1.825831 0.000000 4 C 2.504286 2.760567 3.485031 0.000000 5 H 2.634512 2.445420 3.704682 1.083806 0.000000 6 H 3.221669 3.545901 4.119513 1.086183 1.752067 7 C 3.538997 3.818694 4.419562 1.558239 2.173457 8 H 3.832966 4.362969 4.534078 2.173457 3.057347 9 H 4.473414 4.640174 5.410793 2.169057 2.561796 10 C 3.673358 3.727508 4.488018 2.531215 2.693022 11 C 4.070315 4.256760 4.636857 3.538997 3.832966 12 H 3.982389 3.737217 4.876206 2.884946 2.622355 13 H 4.636857 4.665698 5.123818 4.419563 4.534078 14 H 4.256760 4.685418 4.665698 3.818694 4.362969 15 C 1.314653 2.089081 2.090461 1.507812 2.136246 16 H 2.070991 3.039032 2.414511 2.196258 3.069331 6 7 8 9 10 6 H 0.000000 7 C 2.169057 0.000000 8 H 2.561796 1.083806 0.000000 9 H 2.404094 1.086183 1.752067 0.000000 10 C 3.447919 1.507812 2.136246 2.132881 0.000000 11 C 4.473414 2.504286 2.634512 3.221669 1.314653 12 H 3.797240 2.196258 3.069331 2.506517 1.076417 13 H 5.410793 3.485031 3.704682 4.119513 2.090461 14 H 4.640174 2.760567 2.445420 3.545901 2.089081 15 C 2.132881 2.531215 2.693022 3.447919 3.120982 16 H 2.506517 2.884946 2.622355 3.797240 3.645707 11 12 13 14 15 11 C 0.000000 12 H 2.070991 0.000000 13 H 1.073389 2.414512 0.000000 14 H 1.074021 3.039032 1.825831 0.000000 15 C 3.673358 3.645707 4.488018 3.727508 0.000000 16 H 3.982389 4.375816 4.876206 3.737216 1.076417 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.023772 -1.061794 0.214979 2 1 0 1.959505 -1.143090 1.283988 3 1 0 2.544934 -1.849867 -0.294428 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 -0.750056 1.094379 -0.210816 8 1 0 -0.820477 1.020856 -1.289829 9 1 0 -1.198991 2.037965 0.085655 10 6 0 -1.499333 -0.044969 0.432588 11 6 0 -2.023771 -1.061794 -0.214979 12 1 0 -1.589071 0.008440 1.503927 13 1 0 -2.544934 -1.849867 0.294428 14 1 0 -1.959505 -1.143090 -1.283988 15 6 0 1.499333 -0.044969 -0.432588 16 1 0 1.589071 0.008440 -1.503927 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3796270 2.3618039 1.8597594 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 219.7927967826 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) = -231.691279955 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 -0.000300582 0.001280948 0.000455370 2 1 -0.000071026 -0.000448347 0.000577651 3 1 -0.000122637 -0.000314460 0.000153940 4 6 0.001189259 -0.001873908 -0.000213930 5 1 -0.000718508 0.000005706 -0.000373160 6 1 0.000328783 -0.000160554 -0.000078105 7 6 -0.000878511 0.001483803 0.001413601 8 1 0.000470650 0.000305460 -0.000583708 9 1 -0.000302604 0.000127682 0.000179178 10 6 -0.000254882 -0.000287398 -0.001312753 11 6 0.000283335 -0.001259307 -0.000521965 12 1 -0.000390761 0.000495869 0.000455687 13 1 0.000221771 0.000190013 0.000228787 14 1 0.000382455 0.000057372 0.000624644 15 6 -0.000312848 0.001000129 -0.000879031 16 1 0.000476105 -0.000603008 -0.000126206 ------------------------------------------------------------------- Cartesian Forces: Max 0.001873908 RMS 0.000672687 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001769899 RMS 0.000543809 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 DSYEVD returned Info= 85 IAlg= 4 N= 42 NDim= 42 NE2= 761833 trying DSYEV. 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=-5.81483198D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.21921 -0.21921 Iteration 1 RMS(Cart)= 0.15364425 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 2.02961 0.00030 -0.00005 0.00070 0.00065 2.03025 R2 2.02841 -0.00005 0.00003 -0.00029 -0.00025 2.02816 R3 2.48433 0.00133 -0.00144 0.00197 0.00054 2.48487 R4 2.04810 0.00057 0.00017 0.00148 0.00166 2.04975 R5 2.05259 -0.00003 0.00053 0.00021 0.00074 2.05333 R6 2.94465 -0.00129 0.00119 -0.00418 -0.00300 2.94165 R7 2.84935 0.00020 0.00007 0.00227 0.00235 2.85170 R8 2.04810 0.00057 0.00017 0.00148 0.00166 2.04975 R9 2.05259 -0.00003 0.00053 0.00021 0.00074 2.05333 R10 2.84935 0.00020 0.00007 0.00227 0.00235 2.85170 R11 2.48433 0.00133 -0.00144 0.00197 0.00054 2.48487 R12 2.03413 0.00038 0.00003 0.00099 0.00102 2.03515 R13 2.02841 -0.00005 0.00003 -0.00029 -0.00025 2.02816 R14 2.02961 0.00030 -0.00005 0.00070 0.00065 2.03025 R15 2.03413 0.00038 0.00003 0.00099 0.00102 2.03515 A1 2.03291 -0.00043 0.00018 -0.00138 -0.00126 2.03166 A2 2.12346 0.00044 -0.00035 0.00186 0.00146 2.12491 A3 2.12679 -0.00001 0.00018 -0.00033 -0.00020 2.12659 A4 1.87949 0.00023 0.00056 -0.00056 -0.00001 1.87949 A5 1.90915 -0.00039 0.00001 0.00172 0.00172 1.91087 A6 1.91907 -0.00026 -0.00264 -0.00067 -0.00333 1.91575 A7 1.90080 -0.00091 0.00154 -0.00549 -0.00395 1.89685 A8 1.91195 -0.00050 0.00057 -0.00348 -0.00291 1.90904 A9 1.94221 0.00177 0.00004 0.00815 0.00819 1.95039 A10 1.90915 -0.00039 0.00001 0.00172 0.00172 1.91087 A11 1.90080 -0.00091 0.00154 -0.00549 -0.00395 1.89685 A12 1.94221 0.00177 0.00004 0.00815 0.00819 1.95039 A13 1.87949 0.00023 0.00056 -0.00056 -0.00001 1.87949 A14 1.91907 -0.00026 -0.00264 -0.00067 -0.00333 1.91575 A15 1.91195 -0.00050 0.00057 -0.00348 -0.00291 1.90904 A16 2.18034 0.00038 0.00146 0.00284 0.00425 2.18459 A17 2.01378 -0.00035 -0.00139 -0.00342 -0.00486 2.00892 A18 2.08906 -0.00003 0.00009 0.00057 0.00062 2.08968 A19 2.12679 -0.00001 0.00018 -0.00033 -0.00020 2.12659 A20 2.12346 0.00044 -0.00035 0.00186 0.00146 2.12491 A21 2.03291 -0.00043 0.00018 -0.00138 -0.00126 2.03166 A22 2.18034 0.00038 0.00146 0.00284 0.00425 2.18459 A23 2.08906 -0.00003 0.00009 0.00057 0.00062 2.08968 A24 2.01378 -0.00035 -0.00139 -0.00342 -0.00486 2.00892 D1 -0.01304 0.00035 0.00280 0.01622 0.01904 0.00600 D2 3.13332 0.00055 -0.00564 0.01884 0.01319 -3.13668 D3 3.13717 -0.00036 0.00795 -0.00560 0.00236 3.13953 D4 0.00034 -0.00017 -0.00049 -0.00299 -0.00349 -0.00315 D5 -2.99764 -0.00082 0.00202 -0.08724 -0.08523 -3.08287 D6 1.23565 -0.00036 0.00047 -0.08439 -0.08393 1.15172 D7 -0.87375 -0.00026 -0.00127 -0.08159 -0.08286 -0.95661 D8 1.23565 -0.00036 0.00047 -0.08439 -0.08393 1.15172 D9 -0.81424 0.00010 -0.00109 -0.08154 -0.08263 -0.89687 D10 -2.92364 0.00021 -0.00282 -0.07874 -0.08156 -3.00520 D11 -0.87375 -0.00026 -0.00127 -0.08159 -0.08286 -0.95661 D12 -2.92364 0.00021 -0.00282 -0.07874 -0.08156 -3.00520 D13 1.25014 0.00031 -0.00455 -0.07594 -0.08048 1.16966 D14 0.13016 0.00014 -0.02945 -0.12411 -0.15356 -0.02340 D15 -3.01601 -0.00005 -0.02130 -0.12662 -0.14793 3.11924 D16 2.19239 -0.00003 -0.03000 -0.12729 -0.15727 2.03512 D17 -0.95378 -0.00022 -0.02185 -0.12979 -0.15165 -1.10543 D18 -1.98795 -0.00037 -0.02769 -0.13122 -0.15890 -2.14685 D19 1.14906 -0.00055 -0.01954 -0.13373 -0.15328 0.99579 D20 -1.98795 -0.00037 -0.02769 -0.13122 -0.15890 -2.14685 D21 1.14906 -0.00055 -0.01954 -0.13373 -0.15328 0.99578 D22 0.13016 0.00014 -0.02945 -0.12411 -0.15356 -0.02340 D23 -3.01601 -0.00005 -0.02130 -0.12662 -0.14793 3.11924 D24 2.19239 -0.00003 -0.03000 -0.12729 -0.15727 2.03512 D25 -0.95378 -0.00022 -0.02185 -0.12979 -0.15165 -1.10543 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 0.562399 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 0.455953 0.802909 4.256682 2 1 0 -0.592993 0.786210 4.488395 3 1 0 1.116875 1.080132 5.055561 4 6 0 0.046521 0.089718 1.886904 5 1 0 -0.996492 0.073158 2.184201 6 1 0 0.152199 0.825337 1.094221 7 6 0 0.449510 -1.306343 1.328529 8 1 0 1.506884 -1.307811 1.086672 9 1 0 -0.099878 -1.484916 0.408239 10 6 0 0.149676 -2.410115 2.312922 11 6 0 1.031236 -3.263861 2.785182 12 1 0 -0.877637 -2.472950 2.629961 13 1 0 0.758987 -4.029035 3.486800 14 1 0 2.064915 -3.227995 2.494528 15 6 0 0.905414 0.491633 3.060791 16 1 0 1.964251 0.514892 2.865453 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074364 0.000000 3 H 1.073256 1.825299 0.000000 4 C 2.508410 2.768002 3.488118 0.000000 5 H 2.633878 2.445519 3.704730 1.084683 0.000000 6 H 3.177094 3.475235 4.085062 1.086577 1.753089 7 C 3.608748 3.930692 4.475646 1.556653 2.173964 8 H 3.950767 4.512885 4.648275 2.173964 3.062440 9 H 4.511496 4.695620 5.445875 2.165030 2.526964 10 C 3.767695 3.937097 4.543057 2.537972 2.738049 11 C 4.362898 4.684243 4.902268 3.608748 3.950767 12 H 3.893062 3.762568 4.741941 2.823733 2.587565 13 H 4.902268 5.100748 5.356556 4.475646 4.648275 14 H 4.684243 5.210933 5.100748 3.930693 4.512885 15 C 1.314938 2.090467 2.090491 1.509054 2.135598 16 H 2.072060 3.040896 2.415391 2.194542 3.070054 6 7 8 9 10 6 H 0.000000 7 C 2.165030 0.000000 8 H 2.526965 1.084683 0.000000 9 H 2.423094 1.086577 1.753089 0.000000 10 C 3.457368 1.509054 2.135598 2.132156 0.000000 11 C 4.511496 2.508410 2.633878 3.177094 1.314938 12 H 3.781237 2.194542 3.070054 2.552874 1.076955 13 H 5.445875 3.488118 3.704730 4.085062 2.090491 14 H 4.695620 2.768002 2.445519 3.475235 2.090467 15 C 2.132156 2.537972 2.738049 3.457368 3.090403 16 H 2.552874 2.823733 2.587565 3.781237 3.486207 11 12 13 14 15 11 C 0.000000 12 H 2.072060 0.000000 13 H 1.073256 2.415391 0.000000 14 H 1.074364 3.040896 1.825299 0.000000 15 C 3.767696 3.486207 4.543057 3.937097 0.000000 16 H 3.893063 4.130252 4.741941 3.762569 1.076955 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.173023 -0.997820 0.191547 2 1 0 2.280514 -0.965904 1.260044 3 1 0 2.659916 -1.810324 -0.313082 4 6 0 0.759297 1.074155 0.171057 5 1 0 0.887619 1.044135 1.247705 6 1 0 1.196901 2.001713 -0.187813 7 6 0 -0.759297 1.074155 -0.171057 8 1 0 -0.887619 1.044135 -1.247705 9 1 0 -1.196901 2.001713 0.187813 10 6 0 -1.474859 -0.094533 0.460910 11 6 0 -2.173023 -0.997820 -0.191547 12 1 0 -1.384747 -0.160432 1.532064 13 1 0 -2.659916 -1.810324 0.313082 14 1 0 -2.280514 -0.965904 -1.260044 15 6 0 1.474859 -0.094533 -0.460910 16 1 0 1.384748 -0.160432 -1.532064 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7028102 2.1927765 1.7852799 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 218.6505576447 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 -0.000471968 -0.000371720 0.000421801 2 1 -0.000124542 0.000137599 0.000287529 3 1 -0.000100822 0.000204033 -0.000019882 4 6 0.000657693 -0.002320074 0.000480859 5 1 -0.000351823 0.000100267 -0.000725289 6 1 0.000155897 -0.000205296 -0.000153465 7 6 -0.000036790 0.001540560 0.001916190 8 1 -0.000023200 0.000370551 -0.000722517 9 1 -0.000176359 0.000230982 0.000074466 10 6 -0.001454498 0.000768745 -0.000667798 11 6 0.000657672 0.000138570 0.000295126 12 1 0.000055305 -0.000155080 0.000200861 13 1 0.000051196 -0.000141732 -0.000171700 14 1 0.000217536 -0.000254338 0.000071469 15 6 0.000882683 -0.000050850 -0.001539735 16 1 0.000062020 0.000007782 0.000252086 ------------------------------------------------------------------- Cartesian Forces: Max 0.002320074 RMS 0.000668471 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002781410 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=-2.93007281D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.19040 -0.37971 0.18931 Iteration 1 RMS(Cart)= 0.04642629 RMS(Int)= 0.00083098 Iteration 2 RMS(Cart)= 0.00116407 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 2.03025 0.00018 0.00017 0.00020 0.00037 2.03062 R2 2.02816 -0.00002 -0.00008 0.00003 -0.00005 2.02811 R3 2.48487 0.00086 0.00134 -0.00066 0.00068 2.48555 R4 2.04975 0.00014 0.00017 0.00033 0.00049 2.05025 R5 2.05333 -0.00001 -0.00032 0.00056 0.00024 2.05357 R6 2.94165 -0.00278 -0.00159 -0.00768 -0.00928 2.93237 R7 2.85170 -0.00034 0.00038 -0.00119 -0.00081 2.85089 R8 2.04975 0.00014 0.00017 0.00033 0.00049 2.05025 R9 2.05333 -0.00001 -0.00032 0.00056 0.00024 2.05357 R10 2.85170 -0.00034 0.00038 -0.00119 -0.00081 2.85089 R11 2.48487 0.00086 0.00134 -0.00066 0.00068 2.48555 R12 2.03515 0.00002 0.00017 -0.00020 -0.00003 2.03512 R13 2.02816 -0.00002 -0.00008 0.00003 -0.00005 2.02811 R14 2.03025 0.00018 0.00017 0.00020 0.00037 2.03062 R15 2.03515 0.00002 0.00017 -0.00020 -0.00003 2.03512 A1 2.03166 -0.00025 -0.00039 -0.00090 -0.00133 2.03033 A2 2.12491 0.00032 0.00058 0.00144 0.00199 2.12690 A3 2.12659 -0.00007 -0.00019 -0.00042 -0.00064 2.12595 A4 1.87949 -0.00006 -0.00048 -0.00240 -0.00288 1.87661 A5 1.91087 -0.00020 0.00032 -0.00011 0.00016 1.91103 A6 1.91575 0.00029 0.00164 0.00332 0.00493 1.92068 A7 1.89685 -0.00036 -0.00208 -0.00393 -0.00600 1.89085 A8 1.90904 0.00002 -0.00105 -0.00172 -0.00274 1.90630 A9 1.95039 0.00029 0.00153 0.00450 0.00602 1.95641 A10 1.91087 -0.00020 0.00032 -0.00011 0.00016 1.91103 A11 1.89685 -0.00036 -0.00208 -0.00393 -0.00600 1.89085 A12 1.95039 0.00029 0.00153 0.00450 0.00602 1.95641 A13 1.87949 -0.00006 -0.00048 -0.00240 -0.00288 1.87661 A14 1.91575 0.00029 0.00164 0.00332 0.00493 1.92068 A15 1.90904 0.00002 -0.00105 -0.00172 -0.00274 1.90630 A16 2.18459 -0.00064 -0.00045 -0.00207 -0.00247 2.18212 A17 2.00892 0.00058 0.00028 0.00276 0.00308 2.01200 A18 2.08968 0.00007 0.00004 -0.00069 -0.00061 2.08907 A19 2.12659 -0.00007 -0.00019 -0.00042 -0.00064 2.12595 A20 2.12491 0.00032 0.00058 0.00144 0.00199 2.12690 A21 2.03166 -0.00025 -0.00039 -0.00090 -0.00133 2.03033 A22 2.18459 -0.00064 -0.00045 -0.00207 -0.00247 2.18212 A23 2.08968 0.00007 0.00004 -0.00069 -0.00061 2.08907 A24 2.00892 0.00058 0.00028 0.00276 0.00308 2.01200 D1 0.00600 -0.00006 0.00121 -0.00357 -0.00238 0.00362 D2 -3.13668 -0.00004 0.00738 -0.01042 -0.00302 -3.13971 D3 3.13953 0.00017 -0.00641 0.01472 0.00829 -3.13536 D4 -0.00315 0.00019 -0.00024 0.00787 0.00764 0.00449 D5 -3.08287 -0.00067 -0.01797 -0.04929 -0.06727 3.13305 D6 1.15172 -0.00029 -0.01638 -0.04410 -0.06049 1.09124 D7 -0.95661 -0.00025 -0.01468 -0.04218 -0.05686 -1.01346 D8 1.15172 -0.00029 -0.01638 -0.04410 -0.06049 1.09124 D9 -0.89687 0.00010 -0.01479 -0.03890 -0.05371 -0.95058 D10 -3.00520 0.00014 -0.01309 -0.03699 -0.05008 -3.05528 D11 -0.95661 -0.00025 -0.01468 -0.04218 -0.05686 -1.01346 D12 -3.00520 0.00014 -0.01309 -0.03699 -0.05008 -3.05528 D13 1.16966 0.00017 -0.01139 -0.03507 -0.04645 1.12321 D14 -0.02340 0.00004 -0.00380 -0.01724 -0.02104 -0.04444 D15 3.11924 0.00002 -0.00977 -0.01067 -0.02042 3.09882 D16 2.03512 0.00015 -0.00404 -0.01922 -0.02327 2.01185 D17 -1.10543 0.00013 -0.01000 -0.01265 -0.02264 -1.12808 D18 -2.14685 -0.00010 -0.00634 -0.02240 -0.02877 -2.17562 D19 0.99579 -0.00012 -0.01231 -0.01583 -0.02814 0.96764 D20 -2.14685 -0.00010 -0.00634 -0.02240 -0.02877 -2.17562 D21 0.99578 -0.00012 -0.01231 -0.01583 -0.02814 0.96764 D22 -0.02340 0.00004 -0.00380 -0.01724 -0.02104 -0.04444 D23 3.11924 0.00002 -0.00977 -0.01067 -0.02042 3.09882 D24 2.03512 0.00015 -0.00404 -0.01922 -0.02327 2.01185 D25 -1.10543 0.00013 -0.01000 -0.01265 -0.02264 -1.12808 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 0.143112 0.001800 NO RMS Displacement 0.046387 0.001200 NO Predicted change in Energy=-6.396273D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.429443 0.828011 4.256243 2 1 0 -0.625474 0.858794 4.458428 3 1 0 1.077650 1.100906 5.066910 4 6 0 0.058393 0.089181 1.889772 5 1 0 -0.992386 0.097034 2.159777 6 1 0 0.198212 0.820257 1.098004 7 6 0 0.440341 -1.309198 1.336094 8 1 0 1.489031 -1.314427 1.058021 9 1 0 -0.138225 -1.489458 0.434048 10 6 0 0.163798 -2.408547 2.331541 11 6 0 1.050914 -3.280386 2.759243 12 1 0 -0.848069 -2.453788 2.697438 13 1 0 0.795754 -4.046722 3.465957 14 1 0 2.070017 -3.266206 2.418796 15 6 0 0.900907 0.477994 3.079291 16 1 0 1.965119 0.457520 2.915477 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074559 0.000000 3 H 1.073230 1.824692 0.000000 4 C 2.506737 2.767303 3.486642 0.000000 5 H 2.636493 2.449224 3.707320 1.084943 0.000000 6 H 3.166703 3.460115 4.074848 1.086701 1.751554 7 C 3.618709 3.947800 4.487065 1.551744 2.169943 8 H 3.992668 4.555962 4.698325 2.169943 3.059987 9 H 4.505784 4.684798 5.445342 2.156362 2.494933 10 C 3.774964 3.977702 4.542425 2.538683 2.764814 11 C 4.416578 4.778108 4.951945 3.618709 3.992668 12 H 3.851249 3.758169 4.686004 2.817923 2.610862 13 H 4.951945 5.202785 5.398202 4.487065 4.698325 14 H 4.778108 5.333048 5.202785 3.947800 4.555962 15 C 1.315297 2.092096 2.090427 1.508628 2.138970 16 H 2.072008 3.041856 2.414583 2.196212 3.073738 6 7 8 9 10 6 H 0.000000 7 C 2.156362 0.000000 8 H 2.494933 1.084943 0.000000 9 H 2.426688 1.086701 1.751554 0.000000 10 C 3.456584 1.508628 2.138970 2.129888 0.000000 11 C 4.505784 2.506737 2.636493 3.166703 1.315297 12 H 3.791078 2.196212 3.073738 2.560615 1.076941 13 H 5.445342 3.486642 3.707320 4.074848 2.090427 14 H 4.684798 2.767303 2.449224 3.460115 2.092096 15 C 2.129888 2.538683 2.764814 3.456584 3.071576 16 H 2.560615 2.817923 2.610862 3.791078 3.435123 11 12 13 14 15 11 C 0.000000 12 H 2.072008 0.000000 13 H 1.073230 2.414583 0.000000 14 H 1.074559 3.041856 1.824692 0.000000 15 C 3.774964 3.435124 4.542425 3.977702 0.000000 16 H 3.851248 4.054291 4.686004 3.758168 1.076941 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.200195 -0.981044 0.188897 2 1 0 2.355646 -0.906176 1.249513 3 1 0 2.681705 -1.802691 -0.305943 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 -0.760940 1.070998 -0.151486 8 1 0 -0.916342 1.075367 -1.225233 9 1 0 -1.188414 1.988182 0.244694 10 6 0 -1.462804 -0.112140 0.467812 11 6 0 -2.200195 -0.981044 -0.188897 12 1 0 -1.328921 -0.221566 1.530781 13 1 0 -2.681706 -1.802691 0.305944 14 1 0 -2.355646 -0.906176 -1.249513 15 6 0 1.462804 -0.112140 -0.467812 16 1 0 1.328920 -0.221566 -1.530781 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7837240 2.1682922 1.7747519 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 218.5854473596 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 -0.000211948 0.000484956 0.000195887 2 1 -0.000011344 -0.000167645 0.000105212 3 1 -0.000030665 -0.000115890 0.000115897 4 6 0.000203261 -0.000573702 0.000048395 5 1 0.000036812 0.000172559 0.000047755 6 1 -0.000095924 0.000119641 -0.000157742 7 6 -0.000076214 0.000414220 0.000442069 8 1 -0.000036291 -0.000173210 -0.000045752 9 1 -0.000001913 0.000003186 -0.000219958 10 6 -0.000360394 0.000642332 -0.000042188 11 6 0.000204565 -0.000475679 -0.000224388 12 1 0.000066454 0.000002242 -0.000025086 13 1 0.000094997 0.000035129 0.000132460 14 1 0.000080599 0.000080695 0.000162151 15 6 0.000208260 -0.000451368 -0.000545130 16 1 -0.000070253 0.000002533 0.000010416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000642332 RMS 0.000240616 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000547561 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 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=-4.00499948D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.89023 0.08264 -0.07997 0.10710 Iteration 1 RMS(Cart)= 0.01814493 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 2.03062 0.00003 -0.00003 0.00003 0.00000 2.03062 R2 2.02811 0.00004 0.00000 0.00014 0.00014 2.02825 R3 2.48555 0.00052 0.00061 0.00014 0.00075 2.48630 R4 2.05025 -0.00002 -0.00018 0.00006 -0.00012 2.05012 R5 2.05357 0.00018 -0.00031 0.00069 0.00039 2.05396 R6 2.93237 -0.00055 0.00052 -0.00161 -0.00109 2.93128 R7 2.85089 -0.00022 -0.00001 -0.00089 -0.00090 2.84999 R8 2.05025 -0.00002 -0.00018 0.00006 -0.00012 2.05012 R9 2.05357 0.00018 -0.00031 0.00069 0.00039 2.05396 R10 2.85089 -0.00022 -0.00001 -0.00089 -0.00090 2.84999 R11 2.48555 0.00052 0.00061 0.00014 0.00075 2.48630 R12 2.03512 -0.00007 -0.00004 -0.00019 -0.00022 2.03490 R13 2.02811 0.00004 0.00000 0.00014 0.00014 2.02825 R14 2.03062 0.00003 -0.00003 0.00003 0.00000 2.03062 R15 2.03512 -0.00007 -0.00004 -0.00019 -0.00022 2.03490 A1 2.03033 -0.00008 0.00009 -0.00062 -0.00053 2.02980 A2 2.12690 0.00001 -0.00009 0.00017 0.00008 2.12698 A3 2.12595 0.00007 -0.00001 0.00046 0.00045 2.12640 A4 1.87661 -0.00011 0.00004 -0.00105 -0.00100 1.87560 A5 1.91103 0.00021 -0.00007 0.00090 0.00082 1.91185 A6 1.92068 -0.00005 0.00084 -0.00149 -0.00066 1.92002 A7 1.89085 0.00009 0.00001 0.00069 0.00071 1.89155 A8 1.90630 0.00019 0.00010 0.00098 0.00108 1.90738 A9 1.95641 -0.00032 -0.00090 -0.00003 -0.00093 1.95548 A10 1.91103 0.00021 -0.00007 0.00090 0.00082 1.91185 A11 1.89085 0.00009 0.00001 0.00069 0.00071 1.89155 A12 1.95641 -0.00032 -0.00090 -0.00003 -0.00093 1.95548 A13 1.87661 -0.00011 0.00004 -0.00105 -0.00100 1.87560 A14 1.92068 -0.00005 0.00084 -0.00149 -0.00066 1.92002 A15 1.90630 0.00019 0.00010 0.00097 0.00108 1.90738 A16 2.18212 -0.00015 -0.00056 -0.00019 -0.00072 2.18140 A17 2.01200 0.00008 0.00047 0.00011 0.00061 2.01261 A18 2.08907 0.00008 0.00000 0.00007 0.00011 2.08917 A19 2.12595 0.00007 -0.00001 0.00046 0.00045 2.12640 A20 2.12690 0.00001 -0.00009 0.00017 0.00008 2.12698 A21 2.03033 -0.00008 0.00009 -0.00062 -0.00053 2.02980 A22 2.18212 -0.00015 -0.00056 -0.00019 -0.00072 2.18140 A23 2.08907 0.00008 0.00000 0.00007 0.00011 2.08917 A24 2.01200 0.00008 0.00047 0.00011 0.00061 2.01261 D1 0.00362 0.00015 -0.00162 0.00512 0.00349 0.00711 D2 -3.13971 0.00017 0.00273 0.00084 0.00357 -3.13614 D3 -3.13536 -0.00013 -0.00486 0.00070 -0.00416 -3.13952 D4 0.00449 -0.00011 -0.00050 -0.00358 -0.00408 0.00041 D5 3.13305 0.00009 0.00871 -0.00482 0.00389 3.13694 D6 1.09124 0.00006 0.00869 -0.00445 0.00423 1.09547 D7 -1.01346 -0.00004 0.00911 -0.00611 0.00300 -1.01046 D8 1.09124 0.00006 0.00869 -0.00445 0.00423 1.09547 D9 -0.95058 0.00002 0.00867 -0.00408 0.00458 -0.94600 D10 -3.05528 -0.00008 0.00909 -0.00574 0.00335 -3.05193 D11 -1.01346 -0.00004 0.00911 -0.00611 0.00300 -1.01046 D12 -3.05528 -0.00008 0.00909 -0.00574 0.00335 -3.05193 D13 1.12321 -0.00017 0.00951 -0.00740 0.00211 1.12532 D14 -0.04444 0.00006 0.02087 -0.00140 0.01947 -0.02497 D15 3.09882 0.00004 0.01666 0.00272 0.01939 3.11821 D16 2.01185 0.00001 0.02148 -0.00297 0.01851 2.03035 D17 -1.12808 -0.00001 0.01728 0.00115 0.01843 -1.10965 D18 -2.17562 0.00005 0.02100 -0.00147 0.01952 -2.15610 D19 0.96764 0.00003 0.01680 0.00265 0.01944 0.98709 D20 -2.17562 0.00005 0.02100 -0.00147 0.01952 -2.15610 D21 0.96764 0.00003 0.01680 0.00265 0.01944 0.98709 D22 -0.04444 0.00006 0.02087 -0.00140 0.01947 -0.02497 D23 3.09882 0.00004 0.01666 0.00272 0.01939 3.11821 D24 2.01185 0.00001 0.02148 -0.00297 0.01851 2.03035 D25 -1.12808 -0.00001 0.01728 0.00115 0.01843 -1.10965 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 0.071597 0.001800 NO RMS Displacement 0.018189 0.001200 NO Predicted change in Energy=-7.459869D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.436289 0.809175 4.256116 2 1 0 -0.617446 0.820907 4.466301 3 1 0 1.085950 1.078346 5.066959 4 6 0 0.059090 0.090999 1.884847 5 1 0 -0.990859 0.101662 2.157704 6 1 0 0.197553 0.821652 1.092167 7 6 0 0.437287 -1.308058 1.331919 8 1 0 1.486098 -1.317291 1.054666 9 1 0 -0.140420 -1.487270 0.428868 10 6 0 0.157225 -2.405033 2.328278 11 6 0 1.047501 -3.265859 2.772622 12 1 0 -0.859071 -2.459038 2.680089 13 1 0 0.791666 -4.029449 3.482169 14 1 0 2.071828 -3.240671 2.448904 15 6 0 0.904781 0.477868 3.072137 16 1 0 1.967953 0.473025 2.901292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074558 0.000000 3 H 1.073303 1.824451 0.000000 4 C 2.506187 2.766654 3.486421 0.000000 5 H 2.634513 2.446706 3.705511 1.084877 0.000000 6 H 3.172967 3.471168 4.080944 1.086906 1.751022 7 C 3.610208 3.933103 4.479532 1.551168 2.169984 8 H 3.984123 4.542691 4.690169 2.169984 3.060300 9 H 4.500454 4.675052 5.440428 2.156529 2.497364 10 C 3.758400 3.946891 4.527343 2.537014 2.762375 11 C 4.379525 4.726759 4.913001 3.610208 3.984123 12 H 3.852667 3.742590 4.689706 2.824557 2.616761 13 H 4.913001 5.145879 5.356093 4.479532 4.690169 14 H 4.726759 5.272428 5.145879 3.933103 4.542691 15 C 1.315695 2.092498 2.091102 1.508151 2.138030 16 H 2.072327 3.042132 2.415462 2.196102 3.073338 6 7 8 9 10 6 H 0.000000 7 C 2.156529 0.000000 8 H 2.497364 1.084877 0.000000 9 H 2.425967 1.086906 1.751022 0.000000 10 C 3.455589 1.508151 2.138030 2.130408 0.000000 11 C 4.500454 2.506187 2.634513 3.172967 1.315695 12 H 3.794849 2.196102 3.073338 2.555149 1.076822 13 H 5.440428 3.486421 3.705511 4.080944 2.091102 14 H 4.675052 2.766654 2.446706 3.471168 2.092498 15 C 2.130408 2.537014 2.762375 3.455589 3.069738 16 H 2.555149 2.824557 2.616762 3.794849 3.448232 11 12 13 14 15 11 C 0.000000 12 H 2.072327 0.000000 13 H 1.073303 2.415462 0.000000 14 H 1.074558 3.042132 1.824451 0.000000 15 C 3.758400 3.448231 4.527343 3.946891 0.000000 16 H 3.852667 4.078970 4.689706 3.742590 1.076822 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.181266 -0.988957 0.192714 2 1 0 2.317316 -0.927481 1.256850 3 1 0 2.661049 -1.812234 -0.301253 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 -0.760475 1.075188 -0.152341 8 1 0 -0.915459 1.077568 -1.226089 9 1 0 -1.188783 1.993410 0.241088 10 6 0 -1.461884 -0.107237 0.467674 11 6 0 -2.181266 -0.988957 -0.192714 12 1 0 -1.344480 -0.205228 1.533582 13 1 0 -2.661049 -1.812234 0.301253 14 1 0 -2.317316 -0.927481 -1.256850 15 6 0 1.461884 -0.107237 -0.467674 16 1 0 1.344480 -0.205228 -1.533582 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7287545 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 218.7579185654 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 0.000060979 -0.000178115 0.000005537 2 1 -0.000020923 0.000060983 -0.000025509 3 1 -0.000011448 0.000043390 -0.000018381 4 6 0.000035073 -0.000135973 -0.000086389 5 1 -0.000029834 0.000001414 0.000036629 6 1 -0.000003719 0.000027405 -0.000016516 7 6 -0.000049692 0.000154316 0.000029958 8 1 0.000042396 -0.000017186 0.000011871 9 1 -0.000007938 -0.000012769 -0.000028491 10 6 0.000046280 -0.000151832 -0.000048892 11 6 -0.000025973 0.000134162 0.000129608 12 1 -0.000000236 0.000029992 0.000035356 13 1 -0.000004214 -0.000023729 -0.000042083 14 1 -0.000001498 -0.000032833 -0.000061048 15 6 -0.000040772 0.000144937 0.000070151 16 1 0.000011519 -0.000044161 0.000008201 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178115 RMS 0.000065454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000081844 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=-2.34902118D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84328 0.19584 -0.02057 -0.01822 -0.00032 Iteration 1 RMS(Cart)= 0.00887277 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 2.03062 0.00002 0.00003 0.00003 0.00006 2.03068 R2 2.02825 -0.00001 -0.00003 0.00001 -0.00002 2.02823 R3 2.48630 -0.00006 -0.00008 0.00011 0.00002 2.48633 R4 2.05012 0.00004 0.00007 0.00004 0.00011 2.05023 R5 2.05396 0.00003 -0.00004 0.00017 0.00014 2.05409 R6 2.93128 -0.00008 -0.00025 -0.00045 -0.00070 2.93059 R7 2.84999 0.00004 0.00015 -0.00009 0.00007 2.85006 R8 2.05012 0.00004 0.00007 0.00004 0.00011 2.05023 R9 2.05396 0.00003 -0.00004 0.00017 0.00014 2.05409 R10 2.84999 0.00004 0.00015 -0.00009 0.00007 2.85006 R11 2.48630 -0.00006 -0.00008 0.00011 0.00002 2.48633 R12 2.03490 0.00001 0.00005 -0.00004 0.00002 2.03492 R13 2.02825 -0.00001 -0.00003 0.00001 -0.00002 2.02823 R14 2.03062 0.00002 0.00003 0.00003 0.00006 2.03068 R15 2.03490 0.00001 0.00005 -0.00004 0.00002 2.03492 A1 2.02980 0.00000 0.00001 -0.00009 -0.00008 2.02972 A2 2.12698 -0.00002 0.00009 -0.00011 -0.00002 2.12696 A3 2.12640 0.00001 -0.00010 0.00020 0.00010 2.12650 A4 1.87560 0.00000 0.00005 -0.00019 -0.00014 1.87546 A5 1.91185 0.00002 -0.00009 0.00035 0.00026 1.91211 A6 1.92002 -0.00003 0.00023 -0.00067 -0.00044 1.91958 A7 1.89155 0.00000 -0.00042 0.00056 0.00014 1.89170 A8 1.90738 0.00001 -0.00033 0.00045 0.00012 1.90750 A9 1.95548 0.00000 0.00053 -0.00047 0.00006 1.95554 A10 1.91185 0.00002 -0.00009 0.00035 0.00026 1.91211 A11 1.89155 0.00000 -0.00042 0.00056 0.00014 1.89170 A12 1.95548 0.00000 0.00053 -0.00047 0.00006 1.95554 A13 1.87560 0.00000 0.00005 -0.00019 -0.00014 1.87546 A14 1.92002 -0.00003 0.00023 -0.00067 -0.00044 1.91958 A15 1.90738 0.00001 -0.00033 0.00045 0.00012 1.90750 A16 2.18140 -0.00001 0.00010 -0.00017 -0.00007 2.18133 A17 2.01261 0.00000 -0.00007 0.00007 0.00000 2.01262 A18 2.08917 0.00001 -0.00003 0.00010 0.00007 2.08924 A19 2.12640 0.00001 -0.00010 0.00020 0.00010 2.12650 A20 2.12698 -0.00002 0.00009 -0.00011 -0.00002 2.12696 A21 2.02980 0.00000 0.00001 -0.00009 -0.00008 2.02972 A22 2.18140 -0.00001 0.00010 -0.00017 -0.00007 2.18133 A23 2.08917 0.00001 -0.00003 0.00010 0.00007 2.08924 A24 2.01261 0.00000 -0.00007 0.00007 0.00000 2.01262 D1 0.00711 -0.00007 -0.00028 -0.00139 -0.00167 0.00544 D2 -3.13614 -0.00005 -0.00044 -0.00021 -0.00065 -3.13679 D3 -3.13952 0.00003 0.00103 -0.00042 0.00061 -3.13892 D4 0.00041 0.00005 0.00087 0.00075 0.00162 0.00204 D5 3.13694 0.00002 -0.00482 -0.00067 -0.00549 3.13145 D6 1.09547 0.00001 -0.00459 -0.00096 -0.00554 1.08993 D7 -1.01046 -0.00001 -0.00423 -0.00160 -0.00583 -1.01629 D8 1.09547 0.00001 -0.00459 -0.00096 -0.00554 1.08993 D9 -0.94600 -0.00001 -0.00435 -0.00124 -0.00560 -0.95159 D10 -3.05193 -0.00002 -0.00400 -0.00188 -0.00588 -3.05781 D11 -1.01046 -0.00001 -0.00423 -0.00160 -0.00583 -1.01629 D12 -3.05193 -0.00002 -0.00400 -0.00188 -0.00588 -3.05781 D13 1.12532 -0.00003 -0.00365 -0.00252 -0.00617 1.11915 D14 -0.02497 0.00000 -0.00676 -0.00131 -0.00807 -0.03304 D15 3.11821 -0.00002 -0.00661 -0.00244 -0.00905 3.10916 D16 2.03035 -0.00001 -0.00677 -0.00166 -0.00843 2.02192 D17 -1.10965 -0.00003 -0.00662 -0.00279 -0.00941 -1.11906 D18 -2.15610 0.00000 -0.00717 -0.00096 -0.00813 -2.16423 D19 0.98709 -0.00002 -0.00702 -0.00209 -0.00911 0.97798 D20 -2.15610 0.00000 -0.00717 -0.00096 -0.00813 -2.16423 D21 0.98709 -0.00002 -0.00702 -0.00209 -0.00911 0.97798 D22 -0.02497 0.00000 -0.00676 -0.00131 -0.00807 -0.03304 D23 3.11821 -0.00002 -0.00661 -0.00244 -0.00905 3.10916 D24 2.03035 -0.00001 -0.00677 -0.00166 -0.00843 2.02192 D25 -1.10965 -0.00003 -0.00662 -0.00279 -0.00941 -1.11906 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 0.031937 0.001800 NO RMS Displacement 0.008865 0.001200 NO Predicted change in Energy=-1.115106D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431690 0.815305 4.255825 2 1 0 -0.622992 0.837807 4.460476 3 1 0 1.079535 1.083037 5.068581 4 6 0 0.059859 0.090676 1.885674 5 1 0 -0.990725 0.103128 2.156238 6 1 0 0.201298 0.821682 1.093747 7 6 0 0.437018 -1.308362 1.333022 8 1 0 1.485121 -1.317699 1.052879 9 1 0 -0.143044 -1.488709 0.431619 10 6 0 0.160494 -2.404658 2.331169 11 6 0 1.050565 -3.270061 2.766987 12 1 0 -0.852666 -2.453377 2.692690 13 1 0 0.797389 -4.033273 3.477878 14 1 0 2.071738 -3.250496 2.432974 15 6 0 0.903110 0.475488 3.075412 16 1 0 1.967034 0.460476 2.909869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073292 1.824426 0.000000 4 C 2.506184 2.766604 3.486462 0.000000 5 H 2.634146 2.446322 3.705124 1.084937 0.000000 6 H 3.170467 3.466205 4.079083 1.086979 1.751036 7 C 3.612861 3.938353 4.481743 1.550799 2.169893 8 H 3.989772 4.549952 4.696158 2.169893 3.060386 9 H 4.501483 4.677041 5.441507 2.156363 2.495360 10 C 3.761118 3.957446 4.527922 2.536786 2.764940 11 C 4.392022 4.747977 4.924190 3.612861 3.989772 12 H 3.844118 3.742955 4.678086 2.820671 2.615829 13 H 4.924190 5.168211 5.365312 4.481743 4.696158 14 H 4.747977 5.299675 5.168211 3.938353 4.549952 15 C 1.315708 2.092526 2.091164 1.508187 2.137789 16 H 2.072386 3.042202 2.415631 2.196143 3.073109 6 7 8 9 10 6 H 0.000000 7 C 2.156363 0.000000 8 H 2.495360 1.084937 0.000000 9 H 2.427939 1.086979 1.751036 0.000000 10 C 3.455741 1.508187 2.137789 2.130584 0.000000 11 C 4.501483 2.506184 2.634146 3.170467 1.315708 12 H 3.793873 2.196143 3.073109 2.558631 1.076831 13 H 5.441507 3.486462 3.705123 4.079083 2.091164 14 H 4.677041 2.766604 2.446322 3.466205 2.092526 15 C 2.130584 2.536786 2.764940 3.455741 3.066042 16 H 2.558631 2.820671 2.615829 3.793873 3.436201 11 12 13 14 15 11 C 0.000000 12 H 2.072386 0.000000 13 H 1.073292 2.415631 0.000000 14 H 1.074589 3.042202 1.824426 0.000000 15 C 3.761118 3.436201 4.527922 3.957446 0.000000 16 H 3.844118 4.060594 4.678086 3.742955 1.076831 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.187685 -0.985493 0.191054 2 1 0 2.334752 -0.915445 1.253225 3 1 0 2.665634 -1.810533 -0.301723 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 -0.760757 1.074398 -0.149975 8 1 0 -0.919321 1.079585 -1.223250 9 1 0 -1.188522 1.991320 0.247259 10 6 0 -1.459651 -0.110320 0.468587 11 6 0 -2.187685 -0.985493 -0.191054 12 1 0 -1.331731 -0.216440 1.532513 13 1 0 -2.665634 -1.810533 0.301723 14 1 0 -2.334752 -0.915445 -1.253225 15 6 0 1.459651 -0.110320 -0.468587 16 1 0 1.331731 -0.216440 -1.532513 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7476223 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 218.7339381710 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 0.000022018 0.000006641 -0.000051675 2 1 -0.000003536 -0.000015994 -0.000006577 3 1 0.000003481 -0.000002307 -0.000010123 4 6 -0.000023312 0.000021695 -0.000059695 5 1 -0.000006251 -0.000014024 0.000002501 6 1 0.000000250 -0.000006753 0.000004371 7 6 -0.000008838 0.000018672 -0.000064424 8 1 0.000008655 0.000011006 0.000006779 9 1 0.000002679 0.000003075 0.000006940 10 6 0.000021394 -0.000074275 0.000083621 11 6 -0.000043278 0.000020050 -0.000030401 12 1 0.000004271 -0.000008382 0.000002455 13 1 -0.000007222 0.000007005 -0.000004321 14 1 0.000002524 0.000017266 0.000002670 15 6 0.000028660 0.000011428 0.000109615 16 1 -0.000001494 0.000004899 0.000008265 ------------------------------------------------------------------- Cartesian Forces: Max 0.000109615 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=-4.13504934D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.82564 0.14711 0.02693 -0.00156 0.00188 Iteration 1 RMS(Cart)= 0.00126758 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 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 R2 2.02823 -0.00001 0.00000 -0.00002 -0.00002 2.02821 R3 2.48633 -0.00007 -0.00003 -0.00007 -0.00010 2.48623 R4 2.05023 0.00001 -0.00002 0.00003 0.00001 2.05024 R5 2.05409 -0.00001 -0.00004 0.00000 -0.00003 2.05406 R6 2.93059 0.00000 0.00016 -0.00011 0.00005 2.93063 R7 2.85006 0.00007 0.00001 0.00022 0.00023 2.85029 R8 2.05023 0.00001 -0.00002 0.00003 0.00001 2.05024 R9 2.05409 -0.00001 -0.00004 0.00000 -0.00003 2.05406 R10 2.85006 0.00007 0.00001 0.00022 0.00023 2.85029 R11 2.48633 -0.00007 -0.00003 -0.00007 -0.00010 2.48623 R12 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 R13 2.02823 -0.00001 0.00000 -0.00002 -0.00002 2.02821 R14 2.03068 0.00000 -0.00001 0.00001 0.00000 2.03068 R15 2.03492 0.00000 0.00000 -0.00001 -0.00001 2.03491 A1 2.02972 0.00001 0.00003 0.00007 0.00010 2.02982 A2 2.12696 -0.00001 0.00000 -0.00007 -0.00007 2.12689 A3 2.12650 0.00000 -0.00003 -0.00001 -0.00003 2.12647 A4 1.87546 0.00000 0.00005 0.00003 0.00008 1.87554 A5 1.91211 -0.00001 -0.00007 -0.00007 -0.00014 1.91197 A6 1.91958 0.00001 0.00010 -0.00009 0.00001 1.91959 A7 1.89170 0.00000 -0.00003 0.00005 0.00002 1.89171 A8 1.90750 0.00000 -0.00004 0.00008 0.00003 1.90754 A9 1.95554 0.00000 0.00000 0.00001 0.00001 1.95555 A10 1.91211 -0.00001 -0.00007 -0.00007 -0.00014 1.91197 A11 1.89170 0.00000 -0.00003 0.00005 0.00002 1.89171 A12 1.95554 0.00000 0.00000 0.00001 0.00001 1.95555 A13 1.87546 0.00000 0.00005 0.00003 0.00008 1.87554 A14 1.91958 0.00001 0.00010 -0.00009 0.00001 1.91959 A15 1.90750 0.00000 -0.00004 0.00008 0.00003 1.90754 A16 2.18133 -0.00002 0.00002 -0.00011 -0.00008 2.18125 A17 2.01262 0.00002 -0.00001 0.00011 0.00010 2.01272 A18 2.08924 0.00000 -0.00002 0.00000 -0.00002 2.08922 A19 2.12650 0.00000 -0.00003 -0.00001 -0.00003 2.12647 A20 2.12696 -0.00001 0.00000 -0.00007 -0.00007 2.12689 A21 2.02972 0.00001 0.00003 0.00007 0.00010 2.02982 A22 2.18133 -0.00002 0.00002 -0.00011 -0.00008 2.18125 A23 2.08924 0.00000 -0.00002 0.00000 -0.00002 2.08922 A24 2.01262 0.00002 -0.00001 0.00011 0.00010 2.01272 D1 0.00544 0.00001 0.00016 0.00018 0.00034 0.00578 D2 -3.13679 0.00001 -0.00001 0.00022 0.00022 -3.13657 D3 -3.13892 0.00000 0.00000 0.00008 0.00008 -3.13884 D4 0.00204 0.00000 -0.00017 0.00012 -0.00005 0.00199 D5 3.13145 0.00000 0.00103 0.00002 0.00105 3.13250 D6 1.08993 0.00000 0.00103 -0.00001 0.00102 1.09095 D7 -1.01629 0.00000 0.00111 -0.00014 0.00097 -1.01533 D8 1.08993 0.00000 0.00103 -0.00001 0.00102 1.09095 D9 -0.95159 0.00000 0.00102 -0.00004 0.00099 -0.95060 D10 -3.05781 0.00000 0.00110 -0.00017 0.00093 -3.05688 D11 -1.01629 0.00000 0.00111 -0.00014 0.00097 -1.01533 D12 -3.05781 0.00000 0.00110 -0.00017 0.00093 -3.05688 D13 1.11915 0.00000 0.00118 -0.00030 0.00088 1.12003 D14 -0.03304 -0.00001 0.00117 -0.00016 0.00101 -0.03203 D15 3.10916 0.00000 0.00133 -0.00020 0.00113 3.11029 D16 2.02192 0.00000 0.00127 -0.00014 0.00113 2.02305 D17 -1.11906 0.00001 0.00143 -0.00018 0.00125 -1.11780 D18 -2.16423 0.00001 0.00119 -0.00002 0.00118 -2.16305 D19 0.97798 0.00001 0.00136 -0.00006 0.00130 0.97927 D20 -2.16423 0.00001 0.00119 -0.00002 0.00118 -2.16305 D21 0.97798 0.00001 0.00136 -0.00006 0.00130 0.97927 D22 -0.03304 -0.00001 0.00117 -0.00016 0.00101 -0.03203 D23 3.10916 0.00000 0.00133 -0.00020 0.00113 3.11029 D24 2.02192 0.00000 0.00127 -0.00014 0.00113 2.02305 D25 -1.11906 0.00001 0.00143 -0.00018 0.00125 -1.11780 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 0.004738 0.001800 NO RMS Displacement 0.001268 0.001200 NO Predicted change in Energy=-6.148704D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432381 0.814457 4.255836 2 1 0 -0.622205 0.835300 4.461154 3 1 0 1.080426 1.082547 5.068304 4 6 0 0.059776 0.090728 1.885519 5 1 0 -0.990704 0.102821 2.156523 6 1 0 0.200703 0.821684 1.093477 7 6 0 0.437016 -1.308307 1.332847 8 1 0 1.485272 -1.317608 1.053259 9 1 0 -0.142636 -1.488475 0.431165 10 6 0 0.159941 -2.404786 2.330824 11 6 0 1.050079 -3.269472 2.767770 12 1 0 -0.853641 -2.454311 2.691037 13 1 0 0.796548 -4.032845 3.478348 14 1 0 2.071701 -3.248930 2.435190 15 6 0 0.903465 0.475863 3.074996 16 1 0 1.967301 0.462298 2.908790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073284 1.824477 0.000000 4 C 2.506196 2.766474 3.486481 0.000000 5 H 2.634144 2.446148 3.705119 1.084941 0.000000 6 H 3.170843 3.466787 4.079364 1.086963 1.751079 7 C 3.612480 3.937423 4.481495 1.550824 2.169817 8 H 3.988832 4.548650 4.695234 2.169817 3.060272 9 H 4.501361 4.676615 5.441424 2.156386 2.495657 10 C 3.760774 3.955782 4.527977 2.536912 2.764500 11 C 4.390258 4.744811 4.922747 3.612480 3.988832 12 H 3.845424 3.742781 4.679890 2.821420 2.615992 13 H 4.922747 5.165037 5.364306 4.481495 4.695234 14 H 4.744811 5.295526 5.165037 3.937423 4.548650 15 C 1.315656 2.092438 2.091090 1.508309 2.137903 16 H 2.072324 3.042122 2.415523 2.196316 3.073260 6 7 8 9 10 6 H 0.000000 7 C 2.156386 0.000000 8 H 2.495657 1.084941 0.000000 9 H 2.427627 1.086963 1.751079 0.000000 10 C 3.455835 1.508309 2.137903 2.130700 0.000000 11 C 4.501361 2.506196 2.634144 3.170843 1.315656 12 H 3.794203 2.196316 3.073260 2.558397 1.076827 13 H 5.441424 3.486481 3.705119 4.079364 2.091090 14 H 4.676615 2.766474 2.446148 3.466787 2.092438 15 C 2.130700 2.536912 2.764500 3.455835 3.066718 16 H 2.558397 2.821420 2.615992 3.794203 3.438134 11 12 13 14 15 11 C 0.000000 12 H 2.072324 0.000000 13 H 1.073284 2.415523 0.000000 14 H 1.074589 3.042122 1.824477 0.000000 15 C 3.760774 3.438134 4.527977 3.955782 0.000000 16 H 3.845424 4.063464 4.679890 3.742781 1.076827 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186774 -0.985958 0.191341 2 1 0 2.332072 -0.917047 1.253830 3 1 0 2.665148 -1.810672 -0.301551 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 -0.760704 1.074542 -0.150312 8 1 0 -0.918648 1.079190 -1.223684 9 1 0 -1.188566 1.991677 0.246279 10 6 0 -1.460033 -0.109943 0.468503 11 6 0 -2.186774 -0.985958 -0.191341 12 1 0 -1.333683 -0.214996 1.532718 13 1 0 -2.665148 -1.810672 0.301551 14 1 0 -2.332072 -0.917047 -1.253830 15 6 0 1.460033 -0.109943 -0.468503 16 1 0 1.333683 -0.214996 -1.532718 --------------------------------------------------------------------- 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 218.7353170160 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 = 0.8621D-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 -0.000003625 -0.000002260 -0.000000196 2 1 -0.000000190 0.000003372 0.000000969 3 1 -0.000001228 -0.000000870 0.000001985 4 6 -0.000000713 -0.000005113 -0.000003808 5 1 -0.000001280 0.000003982 0.000005596 6 1 0.000001496 0.000002046 0.000005656 7 6 -0.000000317 0.000006404 -0.000000167 8 1 0.000003033 -0.000006184 0.000001173 9 1 0.000000879 -0.000005028 0.000003514 10 6 -0.000001099 0.000002654 -0.000000185 11 6 0.000003448 0.000002483 -0.000000485 12 1 -0.000001947 0.000003458 -0.000005426 13 1 0.000002089 -0.000000212 0.000001339 14 1 0.000000112 -0.000003275 -0.000001271 15 6 0.000000510 -0.000001909 -0.000002090 16 1 -0.000001169 0.000000452 -0.000006604 ------------------------------------------------------------------- Cartesian Forces: Max 0.000006604 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 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=-1.73039012D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.87852 0.12573 -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 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R2 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R3 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R4 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R5 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R6 2.93063 0.00000 0.00001 -0.00001 0.00000 2.93063 R7 2.85029 -0.00001 -0.00003 0.00001 -0.00002 2.85027 R8 2.05024 0.00000 0.00000 0.00001 0.00001 2.05025 R9 2.05406 0.00000 0.00000 -0.00001 -0.00001 2.05405 R10 2.85029 -0.00001 -0.00003 0.00001 -0.00002 2.85027 R11 2.48623 0.00000 0.00001 -0.00001 0.00000 2.48623 R12 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R13 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R14 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R15 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 A1 2.02982 0.00000 -0.00001 -0.00001 -0.00002 2.02981 A2 2.12689 0.00000 0.00000 0.00000 0.00001 2.12690 A3 2.12647 0.00000 0.00001 0.00000 0.00001 2.12647 A4 1.87554 0.00000 -0.00001 0.00002 0.00001 1.87555 A5 1.91197 0.00001 0.00002 0.00002 0.00004 1.91201 A6 1.91959 0.00000 -0.00002 -0.00001 -0.00003 1.91956 A7 1.89171 0.00000 0.00002 0.00003 0.00004 1.89176 A8 1.90754 0.00000 0.00001 -0.00003 -0.00003 1.90751 A9 1.95555 -0.00001 -0.00002 -0.00002 -0.00004 1.95551 A10 1.91197 0.00001 0.00002 0.00002 0.00004 1.91201 A11 1.89171 0.00000 0.00002 0.00003 0.00004 1.89176 A12 1.95555 -0.00001 -0.00002 -0.00002 -0.00004 1.95551 A13 1.87554 0.00000 -0.00001 0.00002 0.00001 1.87555 A14 1.91959 0.00000 -0.00002 -0.00001 -0.00003 1.91956 A15 1.90754 0.00000 0.00001 -0.00003 -0.00003 1.90751 A16 2.18125 0.00000 0.00001 -0.00002 -0.00001 2.18124 A17 2.01272 -0.00001 -0.00002 -0.00001 -0.00003 2.01269 A18 2.08922 0.00001 0.00000 0.00003 0.00004 2.08926 A19 2.12647 0.00000 0.00001 0.00000 0.00001 2.12647 A20 2.12689 0.00000 0.00000 0.00000 0.00001 2.12690 A21 2.02982 0.00000 -0.00001 -0.00001 -0.00002 2.02981 A22 2.18125 0.00000 0.00001 -0.00002 -0.00001 2.18124 A23 2.08922 0.00001 0.00000 0.00003 0.00004 2.08926 A24 2.01272 -0.00001 -0.00002 -0.00001 -0.00003 2.01269 D1 0.00578 0.00000 -0.00003 -0.00002 -0.00006 0.00573 D2 -3.13657 0.00000 -0.00001 -0.00006 -0.00007 -3.13665 D3 -3.13884 0.00000 -0.00004 0.00001 -0.00003 -3.13887 D4 0.00199 0.00000 -0.00002 -0.00003 -0.00005 0.00194 D5 3.13250 0.00001 0.00005 0.00001 0.00006 3.13256 D6 1.09095 0.00000 0.00003 -0.00003 0.00000 1.09095 D7 -1.01533 0.00000 0.00003 0.00000 0.00003 -1.01530 D8 1.09095 0.00000 0.00003 -0.00003 0.00000 1.09095 D9 -0.95060 -0.00001 0.00002 -0.00008 -0.00006 -0.95066 D10 -3.05688 0.00000 0.00001 -0.00004 -0.00003 -3.05691 D11 -1.01533 0.00000 0.00003 0.00000 0.00003 -1.01530 D12 -3.05688 0.00000 0.00001 -0.00004 -0.00003 -3.05691 D13 1.12003 0.00000 0.00000 -0.00001 0.00000 1.12003 D14 -0.03203 0.00000 -0.00005 0.00004 -0.00001 -0.03204 D15 3.11029 0.00000 -0.00007 0.00008 0.00001 3.11030 D16 2.02305 0.00000 -0.00006 0.00003 -0.00003 2.02303 D17 -1.11780 0.00000 -0.00008 0.00007 -0.00001 -1.11782 D18 -2.16305 0.00000 -0.00005 0.00003 -0.00002 -2.16307 D19 0.97927 0.00000 -0.00007 0.00007 0.00000 0.97927 D20 -2.16305 0.00000 -0.00005 0.00003 -0.00002 -2.16307 D21 0.97927 0.00000 -0.00007 0.00007 0.00000 0.97927 D22 -0.03203 0.00000 -0.00005 0.00004 -0.00001 -0.03204 D23 3.11029 0.00000 -0.00007 0.00008 0.00001 3.11030 D24 2.02305 0.00000 -0.00006 0.00003 -0.00003 2.02303 D25 -1.11780 0.00000 -0.00008 0.00007 -0.00001 -1.11782 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 0.000207 0.001800 YES RMS Displacement 0.000055 0.001200 YES Predicted change in Energy=-2.478254D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,15) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0849 -DE/DX = 0.0 ! ! R5 R(4,6) 1.087 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5508 -DE/DX = 0.0 ! ! R7 R(4,15) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0849 -DE/DX = 0.0 ! ! R9 R(7,9) 1.087 -DE/DX = 0.0 ! ! R10 R(7,10) 1.5083 -DE/DX = 0.0 ! ! R11 R(10,11) 1.3157 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0768 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0733 -DE/DX = 0.0 ! ! R14 R(11,14) 1.0746 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3004 -DE/DX = 0.0 ! ! A2 A(2,1,15) 121.862 -DE/DX = 0.0 ! ! A3 A(3,1,15) 121.8375 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.4607 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.5481 -DE/DX = 0.0 ! ! A6 A(5,4,15) 109.9843 -DE/DX = 0.0 ! ! A7 A(6,4,7) 108.3872 -DE/DX = 0.0 ! ! A8 A(6,4,15) 109.2937 -DE/DX = 0.0 ! ! A9 A(7,4,15) 112.0445 -DE/DX = 0.0 ! ! A10 A(4,7,8) 109.5481 -DE/DX = 0.0 ! ! A11 A(4,7,9) 108.3872 -DE/DX = 0.0 ! ! A12 A(4,7,10) 112.0445 -DE/DX = 0.0 ! ! A13 A(8,7,9) 107.4607 -DE/DX = 0.0 ! ! A14 A(8,7,10) 109.9843 -DE/DX = 0.0 ! ! A15 A(9,7,10) 109.2937 -DE/DX = 0.0 ! ! A16 A(7,10,11) 124.9762 -DE/DX = 0.0 ! ! A17 A(7,10,12) 115.3202 -DE/DX = 0.0 ! ! A18 A(11,10,12) 119.7037 -DE/DX = 0.0 ! ! A19 A(10,11,13) 121.8375 -DE/DX = 0.0 ! ! A20 A(10,11,14) 121.862 -DE/DX = 0.0 ! ! A21 A(13,11,14) 116.3004 -DE/DX = 0.0 ! ! A22 A(1,15,4) 124.9762 -DE/DX = 0.0 ! ! A23 A(1,15,16) 119.7037 -DE/DX = 0.0 ! ! A24 A(4,15,16) 115.3202 -DE/DX = 0.0 ! ! D1 D(2,1,15,4) 0.3314 -DE/DX = 0.0 ! ! D2 D(2,1,15,16) -179.7124 -DE/DX = 0.0 ! ! D3 D(3,1,15,4) -179.842 -DE/DX = 0.0 ! ! D4 D(3,1,15,16) 0.1142 -DE/DX = 0.0 ! ! D5 D(5,4,7,8) 179.479 -DE/DX = 0.0 ! ! D6 D(5,4,7,9) 62.5067 -DE/DX = 0.0 ! ! D7 D(5,4,7,10) -58.1739 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) 62.5067 -DE/DX = 0.0 ! ! D9 D(6,4,7,9) -54.4656 -DE/DX = 0.0 ! ! D10 D(6,4,7,10) -175.1462 -DE/DX = 0.0 ! ! D11 D(15,4,7,8) -58.1739 -DE/DX = 0.0 ! ! D12 D(15,4,7,9) -175.1462 -DE/DX = 0.0 ! ! D13 D(15,4,7,10) 64.1732 -DE/DX = 0.0 ! ! D14 D(5,4,15,1) -1.8354 -DE/DX = 0.0 ! ! D15 D(5,4,15,16) 178.2066 -DE/DX = 0.0 ! ! D16 D(6,4,15,1) 115.9125 -DE/DX = 0.0 ! ! D17 D(6,4,15,16) -64.0454 -DE/DX = 0.0 ! ! D18 D(7,4,15,1) -123.9338 -DE/DX = 0.0 ! ! D19 D(7,4,15,16) 56.1083 -DE/DX = 0.0 ! ! D20 D(4,7,10,11) -123.9338 -DE/DX = 0.0 ! ! D21 D(4,7,10,12) 56.1083 -DE/DX = 0.0 ! ! D22 D(8,7,10,11) -1.8354 -DE/DX = 0.0 ! ! D23 D(8,7,10,12) 178.2066 -DE/DX = 0.0 ! ! D24 D(9,7,10,11) 115.9125 -DE/DX = 0.0 ! ! D25 D(9,7,10,12) -64.0454 -DE/DX = 0.0 ! ! D26 D(7,10,11,13) -179.842 -DE/DX = 0.0 ! ! D27 D(7,10,11,14) 0.3314 -DE/DX = 0.0 ! ! D28 D(12,10,11,13) 0.1142 -DE/DX = 0.0 ! ! D29 D(12,10,11,14) -179.7124 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.432381 0.814457 4.255836 2 1 0 -0.622205 0.835300 4.461154 3 1 0 1.080426 1.082547 5.068304 4 6 0 0.059776 0.090728 1.885519 5 1 0 -0.990704 0.102821 2.156523 6 1 0 0.200703 0.821684 1.093477 7 6 0 0.437016 -1.308307 1.332847 8 1 0 1.485272 -1.317608 1.053259 9 1 0 -0.142636 -1.488475 0.431165 10 6 0 0.159941 -2.404786 2.330824 11 6 0 1.050079 -3.269472 2.767770 12 1 0 -0.853641 -2.454311 2.691037 13 1 0 0.796548 -4.032845 3.478348 14 1 0 2.071701 -3.248930 2.435190 15 6 0 0.903465 0.475863 3.074996 16 1 0 1.967301 0.462298 2.908790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074589 0.000000 3 H 1.073284 1.824477 0.000000 4 C 2.506196 2.766474 3.486481 0.000000 5 H 2.634144 2.446148 3.705119 1.084941 0.000000 6 H 3.170843 3.466787 4.079364 1.086963 1.751079 7 C 3.612480 3.937423 4.481495 1.550824 2.169817 8 H 3.988832 4.548650 4.695234 2.169817 3.060272 9 H 4.501361 4.676615 5.441424 2.156386 2.495657 10 C 3.760774 3.955782 4.527977 2.536912 2.764500 11 C 4.390258 4.744811 4.922747 3.612480 3.988832 12 H 3.845424 3.742781 4.679890 2.821420 2.615992 13 H 4.922747 5.165037 5.364306 4.481495 4.695234 14 H 4.744811 5.295526 5.165037 3.937423 4.548650 15 C 1.315656 2.092438 2.091090 1.508309 2.137903 16 H 2.072324 3.042122 2.415523 2.196316 3.073260 6 7 8 9 10 6 H 0.000000 7 C 2.156386 0.000000 8 H 2.495657 1.084941 0.000000 9 H 2.427627 1.086963 1.751079 0.000000 10 C 3.455835 1.508309 2.137903 2.130700 0.000000 11 C 4.501361 2.506196 2.634144 3.170843 1.315656 12 H 3.794203 2.196316 3.073260 2.558397 1.076827 13 H 5.441424 3.486481 3.705119 4.079364 2.091090 14 H 4.676615 2.766474 2.446148 3.466787 2.092438 15 C 2.130700 2.536912 2.764500 3.455835 3.066718 16 H 2.558397 2.821420 2.615992 3.794203 3.438134 11 12 13 14 15 11 C 0.000000 12 H 2.072324 0.000000 13 H 1.073284 2.415523 0.000000 14 H 1.074589 3.042122 1.824477 0.000000 15 C 3.760774 3.438134 4.527977 3.955782 0.000000 16 H 3.845424 4.063464 4.679890 3.742781 1.076827 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186774 -0.985958 0.191341 2 1 0 2.332072 -0.917047 1.253830 3 1 0 2.665148 -1.810672 -0.301551 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 -0.760704 1.074542 -0.150312 8 1 0 -0.918648 1.079190 -1.223684 9 1 0 -1.188566 1.991677 0.246279 10 6 0 -1.460033 -0.109943 0.468503 11 6 0 -2.186774 -0.985958 -0.191341 12 1 0 -1.333683 -0.214996 1.532718 13 1 0 -2.665148 -1.810672 0.301551 14 1 0 -2.332072 -0.917047 -1.253830 15 6 0 1.460033 -0.109943 -0.468503 16 1 0 1.333683 -0.214996 -1.532718 --------------------------------------------------------------------- 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 5.187662 0.399978 0.396375 -0.078343 0.001954 0.000533 2 H 0.399978 0.472000 -0.021816 -0.001964 0.002358 0.000080 3 H 0.396375 -0.021816 0.467185 0.002631 0.000056 -0.000064 4 C -0.078343 -0.001964 0.002631 5.458624 0.391220 0.387700 5 H 0.001954 0.002358 0.000056 0.391220 0.501010 -0.023225 6 H 0.000533 0.000080 -0.000064 0.387700 -0.023225 0.503818 7 C 0.000848 0.000001 -0.000071 0.248411 -0.041203 -0.045029 8 H 0.000080 0.000004 0.000001 -0.041203 0.002908 -0.001294 9 H -0.000049 0.000000 0.000001 -0.045029 -0.001294 -0.001409 10 C 0.000696 0.000027 0.000006 -0.090288 -0.001258 0.003922 11 C -0.000064 0.000000 0.000004 0.000848 0.000080 -0.000049 12 H 0.000060 0.000028 0.000001 -0.000404 0.001945 -0.000024 13 H 0.000004 0.000000 0.000000 -0.000071 0.000001 0.000001 14 H 0.000000 0.000000 0.000000 0.000001 0.000004 0.000000 15 C 0.549004 -0.055068 -0.051148 0.267087 -0.050525 -0.048812 16 H -0.040210 0.002328 -0.002165 -0.041258 0.002267 -0.000154 7 8 9 10 11 12 1 C 0.000848 0.000080 -0.000049 0.000696 -0.000064 0.000060 2 H 0.000001 0.000004 0.000000 0.000027 0.000000 0.000028 3 H -0.000071 0.000001 0.000001 0.000006 0.000004 0.000001 4 C 0.248411 -0.041203 -0.045029 -0.090288 0.000848 -0.000404 5 H -0.041203 0.002908 -0.001294 -0.001258 0.000080 0.001945 6 H -0.045029 -0.001294 -0.001409 0.003922 -0.000049 -0.000024 7 C 5.458624 0.391220 0.387700 0.267087 -0.078343 -0.041258 8 H 0.391220 0.501010 -0.023225 -0.050525 0.001954 0.002267 9 H 0.387700 -0.023225 0.503818 -0.048812 0.000533 -0.000154 10 C 0.267087 -0.050525 -0.048812 5.266724 0.549004 0.398152 11 C -0.078343 0.001954 0.000533 0.549004 5.187662 -0.040210 12 H -0.041258 0.002267 -0.000154 0.398152 -0.040210 0.461023 13 H 0.002631 0.000056 -0.000064 -0.051148 0.396375 -0.002165 14 H -0.001964 0.002358 0.000080 -0.055068 0.399978 0.002328 15 C -0.090288 -0.001258 0.003922 0.001765 0.000696 0.000186 16 H -0.000404 0.001945 -0.000024 0.000186 0.000060 0.000019 13 14 15 16 1 C 0.000004 0.000000 0.549004 -0.040210 2 H 0.000000 0.000000 -0.055068 0.002328 3 H 0.000000 0.000000 -0.051148 -0.002165 4 C -0.000071 0.000001 0.267087 -0.041258 5 H 0.000001 0.000004 -0.050525 0.002267 6 H 0.000001 0.000000 -0.048812 -0.000154 7 C 0.002631 -0.001964 -0.090288 -0.000404 8 H 0.000056 0.002358 -0.001258 0.001945 9 H -0.000064 0.000080 0.003922 -0.000024 10 C -0.051148 -0.055068 0.001765 0.000186 11 C 0.396375 0.399978 0.000696 0.000060 12 H -0.002165 0.002328 0.000186 0.000019 13 H 0.467185 -0.021816 0.000006 0.000001 14 H -0.021816 0.472000 0.000027 0.000028 15 C 0.000006 0.000027 5.266724 0.398152 16 H 0.000001 0.000028 0.398152 0.461023 Mulliken atomic charges: 1 1 C -0.418527 2 H 0.202045 3 H 0.209005 4 C -0.457962 5 H 0.213699 6 H 0.224007 7 C -0.457962 8 H 0.213699 9 H 0.224007 10 C -0.190471 11 C -0.418527 12 H 0.218205 13 H 0.209005 14 H 0.202045 15 C -0.190471 16 H 0.218205 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007477 4 C -0.020257 7 C -0.020257 10 C 0.027734 11 C -0.007477 15 C 0.027734 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= 2.187353170160D+02 E-N=-9.757216353404D+02 KE= 2.312792640137D+02 1|1|UNPC-CHWS-264|FOpt|RHF|3-21G|C6H10|CWJ10|04-Mar-2013|0||# opt hf/3 -21g geom=connectivity||Title Card Required||0,1|C,0.4323811692,0.8144 566171,4.2558361341|H,-0.6222051195,0.8353001136,4.4611535035|H,1.0804 261708,1.0825467537,5.0683036618|C,0.0597756579,0.0907283161,1.8855194 266|H,-0.9907036965,0.1028210995,2.1565227616|H,0.2007027526,0.8216836 114,1.093476827|C,0.4370160681,-1.3083067812,1.3328469046|H,1.48527177 3,-1.3176079328,1.0532590241|H,-0.1426355602,-1.488474891,0.4311645821 |C,0.1599411138,-2.4047860029,2.3308239401|C,1.0500794833,-3.269471723 7,2.7677699451|H,-0.8536411952,-2.4543105685,2.6910373996|H,0.79654798 15,-4.032845229,3.4783477367|H,2.0717010744,-3.2489304048,2.4351901914 |C,0.9034653361,0.4758633838,3.0749958172|H,1.9673014508,0.4622979388, 2.9087904747||Version=EM64W-G09RevC.01|State=1-A|HF=-231.691667|RMSD=8 .621e-009|RMSF=3.019e-006|Dipole=-0.0357977,0.0449415,-0.1381995|Quadr upole=1.782967,-1.9803303,0.1973633,-0.0972662,-0.4086783,-0.7252457|P G=C01 [X(C6H10)]||@ ALL THINGS ARE POSSIBLE EXCEPT SKIING THROUGH A REVOLVING DOOR. Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Mar 04 13:09:50 2013.