Entering Link 1 = C:\G09W\l1.exe PID= 4784. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2010, 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 B.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: IA32W-G09RevB.01 12-Aug-2010 09-Nov-2011 ****************************************** %chk=H:\Computational Labs\Mod3\cope_ts_boat_irc_step20_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; ---------------------------- Cope TS Boat IRC Step 20 Opt ---------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.20783 0.79704 0.20205 C -0.02935 1.39152 -0.42584 C -1.18292 1.50408 0.19331 C -1.18292 -1.50408 0.19331 C -0.02935 -1.39152 -0.42584 C 1.20783 -0.79704 0.20205 H 2.09041 1.1473 -0.31845 H 0.04086 1.65458 -1.46646 H 0.04086 -1.65458 -1.46646 H 1.28679 -1.12975 1.22902 H 2.09041 -1.1473 -0.31845 H 1.28679 1.12975 1.22902 H -2.06319 1.86173 -0.3052 H -1.30244 1.22984 1.22455 H -1.30244 -1.22984 1.22455 H -2.06319 -1.86173 -0.3052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5094 estimate D2E/DX2 ! ! R2 R(1,6) 1.5941 estimate D2E/DX2 ! ! R3 R(1,7) 1.0828 estimate D2E/DX2 ! ! R4 R(1,12) 1.0824 estimate D2E/DX2 ! ! R5 R(2,3) 1.314 estimate D2E/DX2 ! ! R6 R(2,8) 1.0757 estimate D2E/DX2 ! ! R7 R(3,13) 1.073 estimate D2E/DX2 ! ! R8 R(3,14) 1.0738 estimate D2E/DX2 ! ! R9 R(4,5) 1.314 estimate D2E/DX2 ! ! R10 R(4,15) 1.0738 estimate D2E/DX2 ! ! R11 R(4,16) 1.073 estimate D2E/DX2 ! ! R12 R(5,6) 1.5094 estimate D2E/DX2 ! ! R13 R(5,9) 1.0757 estimate D2E/DX2 ! ! R14 R(6,10) 1.0824 estimate D2E/DX2 ! ! R15 R(6,11) 1.0828 estimate D2E/DX2 ! ! A1 A(2,1,6) 113.1945 estimate D2E/DX2 ! ! A2 A(2,1,7) 109.9199 estimate D2E/DX2 ! ! A3 A(2,1,12) 109.4756 estimate D2E/DX2 ! ! A4 A(6,1,7) 108.8728 estimate D2E/DX2 ! ! A5 A(6,1,12) 107.9018 estimate D2E/DX2 ! ! A6 A(7,1,12) 107.2884 estimate D2E/DX2 ! ! A7 A(1,2,3) 123.8682 estimate D2E/DX2 ! ! A8 A(1,2,8) 116.4399 estimate D2E/DX2 ! ! A9 A(3,2,8) 119.4844 estimate D2E/DX2 ! ! A10 A(2,3,13) 121.9948 estimate D2E/DX2 ! ! A11 A(2,3,14) 121.8949 estimate D2E/DX2 ! ! A12 A(13,3,14) 116.1046 estimate D2E/DX2 ! ! A13 A(5,4,15) 121.8949 estimate D2E/DX2 ! ! A14 A(5,4,16) 121.9948 estimate D2E/DX2 ! ! A15 A(15,4,16) 116.1046 estimate D2E/DX2 ! ! A16 A(4,5,6) 123.8682 estimate D2E/DX2 ! ! A17 A(4,5,9) 119.4844 estimate D2E/DX2 ! ! A18 A(6,5,9) 116.4399 estimate D2E/DX2 ! ! A19 A(1,6,5) 113.1945 estimate D2E/DX2 ! ! A20 A(1,6,10) 107.9018 estimate D2E/DX2 ! ! A21 A(1,6,11) 108.8728 estimate D2E/DX2 ! ! A22 A(5,6,10) 109.4756 estimate D2E/DX2 ! ! A23 A(5,6,11) 109.9199 estimate D2E/DX2 ! ! A24 A(10,6,11) 107.2884 estimate D2E/DX2 ! ! D1 D(6,1,2,3) 79.9008 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -94.8228 estimate D2E/DX2 ! ! D3 D(7,1,2,3) -158.1218 estimate D2E/DX2 ! ! D4 D(7,1,2,8) 27.1547 estimate D2E/DX2 ! ! D5 D(12,1,2,3) -40.513 estimate D2E/DX2 ! ! D6 D(12,1,2,8) 144.7634 estimate D2E/DX2 ! ! D7 D(2,1,6,5) 0.0 estimate D2E/DX2 ! ! D8 D(2,1,6,10) -121.3048 estimate D2E/DX2 ! ! D9 D(2,1,6,11) 122.5613 estimate D2E/DX2 ! ! D10 D(7,1,6,5) -122.5613 estimate D2E/DX2 ! ! D11 D(7,1,6,10) 116.1339 estimate D2E/DX2 ! ! D12 D(7,1,6,11) 0.0 estimate D2E/DX2 ! ! D13 D(12,1,6,5) 121.3048 estimate D2E/DX2 ! ! D14 D(12,1,6,10) 0.0 estimate D2E/DX2 ! ! D15 D(12,1,6,11) -116.1339 estimate D2E/DX2 ! ! D16 D(1,2,3,13) -175.1904 estimate D2E/DX2 ! ! D17 D(1,2,3,14) 3.9129 estimate D2E/DX2 ! ! D18 D(8,2,3,13) -0.6183 estimate D2E/DX2 ! ! D19 D(8,2,3,14) 178.4851 estimate D2E/DX2 ! ! D20 D(15,4,5,6) -3.9129 estimate D2E/DX2 ! ! D21 D(15,4,5,9) -178.4851 estimate D2E/DX2 ! ! D22 D(16,4,5,6) 175.1904 estimate D2E/DX2 ! ! D23 D(16,4,5,9) 0.6183 estimate D2E/DX2 ! ! D24 D(4,5,6,1) -79.9008 estimate D2E/DX2 ! ! D25 D(4,5,6,10) 40.513 estimate D2E/DX2 ! ! D26 D(4,5,6,11) 158.1218 estimate D2E/DX2 ! ! D27 D(9,5,6,1) 94.8228 estimate D2E/DX2 ! ! D28 D(9,5,6,10) -144.7634 estimate D2E/DX2 ! ! D29 D(9,5,6,11) -27.1547 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.207834 0.797037 0.202054 2 6 0 -0.029352 1.391519 -0.425835 3 6 0 -1.182915 1.504077 0.193314 4 6 0 -1.182915 -1.504077 0.193314 5 6 0 -0.029352 -1.391519 -0.425835 6 6 0 1.207834 -0.797037 0.202054 7 1 0 2.090411 1.147303 -0.318452 8 1 0 0.040860 1.654583 -1.466458 9 1 0 0.040860 -1.654583 -1.466458 10 1 0 1.286789 -1.129753 1.229019 11 1 0 2.090411 -1.147303 -0.318452 12 1 0 1.286789 1.129753 1.229019 13 1 0 -2.063190 1.861725 -0.305195 14 1 0 -1.302438 1.229842 1.224552 15 1 0 -1.302438 -1.229842 1.224552 16 1 0 -2.063190 -1.861725 -0.305195 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509398 0.000000 3 C 2.493123 1.314048 0.000000 4 C 3.318265 3.177818 3.008154 0.000000 5 C 2.591264 2.783038 3.177818 1.314048 0.000000 6 C 1.594074 2.591264 3.318265 2.493123 1.509398 7 H 1.082846 2.136485 3.332245 4.243393 3.309161 8 H 2.209332 1.075653 2.067636 3.772214 3.219715 9 H 3.186880 3.219715 3.772214 2.067636 1.075653 10 H 2.184814 3.290529 3.756219 2.704116 2.130561 11 H 2.197800 3.309161 4.243393 3.332245 2.136485 12 H 1.082401 2.130561 2.704116 3.756219 3.290529 13 H 3.477134 2.090967 1.072990 3.514544 3.838574 14 H 2.744866 2.090613 1.073752 2.924389 3.349038 15 H 3.384554 3.349038 2.924389 1.073752 2.090613 16 H 4.245694 3.838574 3.514544 1.072990 2.090967 6 7 8 9 10 6 C 0.000000 7 H 2.197800 0.000000 8 H 3.186880 2.403312 0.000000 9 H 2.209332 3.656384 3.309166 0.000000 10 H 1.082401 2.868006 4.070683 3.015523 0.000000 11 H 1.082846 2.294606 3.656384 2.403312 1.743784 12 H 2.184814 1.743784 3.015523 4.070683 2.259506 13 H 4.245694 4.214615 2.412150 4.259106 4.746063 14 H 3.384554 3.728149 3.037497 4.167240 3.503114 15 H 2.744866 4.420758 4.167240 3.037497 2.591165 16 H 3.477134 5.129018 4.259106 2.412150 3.756588 11 12 13 14 15 11 H 0.000000 12 H 2.868006 0.000000 13 H 5.129018 3.756588 0.000000 14 H 4.420758 2.591165 1.821578 0.000000 15 H 3.728149 3.503114 3.532231 2.459684 0.000000 16 H 4.214615 4.746063 3.723450 3.532231 1.821578 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.189786 1.207413 0.797037 2 6 0 -0.433576 -0.032060 1.391519 3 6 0 0.189786 -1.183352 1.504077 4 6 0 0.189786 -1.183352 -1.504077 5 6 0 -0.433576 -0.032060 -1.391519 6 6 0 0.189786 1.207413 -0.797037 7 1 0 -0.333943 2.088081 1.147303 8 1 0 -1.474448 0.034347 1.654583 9 1 0 -1.474448 0.034347 -1.654583 10 1 0 1.216456 1.290121 -1.129753 11 1 0 -0.333943 2.088081 -1.147303 12 1 0 1.216456 1.290121 1.129753 13 1 0 -0.305501 -2.065444 1.861725 14 1 0 1.221454 -1.299105 1.229842 15 1 0 1.221454 -1.299105 -1.229842 16 1 0 -0.305501 -2.065444 -1.861725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6032548 3.2857099 2.2015267 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 225.7020414942 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.672030688 A.U. after 11 cycles Convg = 0.8314D-08 -V/T = 2.0015 ********************************************************************** 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 -- -11.16738 -11.16708 -11.16320 -11.16231 -11.15044 Alpha occ. eigenvalues -- -11.14993 -1.09476 -1.03946 -0.97099 -0.86806 Alpha occ. eigenvalues -- -0.76875 -0.72653 -0.66181 -0.62384 -0.61177 Alpha occ. eigenvalues -- -0.55578 -0.55491 -0.54749 -0.48822 -0.47721 Alpha occ. eigenvalues -- -0.45457 -0.36876 -0.33343 Alpha virt. eigenvalues -- 0.16967 0.21043 0.26165 0.28152 0.31050 Alpha virt. eigenvalues -- 0.31758 0.34063 0.36359 0.36435 0.37592 Alpha virt. eigenvalues -- 0.41519 0.43163 0.46652 0.47297 0.56534 Alpha virt. eigenvalues -- 0.58190 0.62790 0.82709 0.90896 0.93517 Alpha virt. eigenvalues -- 0.93550 1.00676 1.00797 1.04387 1.06394 Alpha virt. eigenvalues -- 1.07430 1.10025 1.11726 1.12435 1.17044 Alpha virt. eigenvalues -- 1.20601 1.23509 1.27926 1.31119 1.32460 Alpha virt. eigenvalues -- 1.34314 1.36357 1.38017 1.38069 1.42460 Alpha virt. eigenvalues -- 1.42927 1.47349 1.57441 1.65909 1.74092 Alpha virt. eigenvalues -- 1.82878 1.90184 1.97662 2.12436 2.42112 Alpha virt. eigenvalues -- 2.64302 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.445252 0.284573 -0.089780 -0.001246 -0.069259 0.219042 2 C 0.284573 5.290308 0.541210 -0.003928 -0.036769 -0.069259 3 C -0.089780 0.541210 5.199095 -0.011309 -0.003928 -0.001246 4 C -0.001246 -0.003928 -0.011309 5.199095 0.541210 -0.089780 5 C -0.069259 -0.036769 -0.003928 0.541210 5.290308 0.284573 6 C 0.219042 -0.069259 -0.001246 -0.089780 0.284573 5.445252 7 H 0.388982 -0.043351 0.003040 0.000001 0.002769 -0.040420 8 H -0.038510 0.404306 -0.042832 -0.000011 0.000131 0.001631 9 H 0.001631 0.000131 -0.000011 -0.042832 0.404306 -0.038510 10 H -0.039868 0.002711 0.000102 -0.000288 -0.048656 0.392300 11 H -0.040420 0.002769 0.000001 0.003040 -0.043351 0.388982 12 H 0.392300 -0.048656 -0.000288 0.000102 0.002711 -0.039868 13 H 0.002581 -0.049583 0.396967 0.000253 0.000137 -0.000081 14 H -0.001709 -0.056056 0.401644 -0.000909 0.000232 0.000109 15 H 0.000109 0.000232 -0.000909 0.401644 -0.056056 -0.001709 16 H -0.000081 0.000137 0.000253 0.396967 -0.049583 0.002581 7 8 9 10 11 12 1 C 0.388982 -0.038510 0.001631 -0.039868 -0.040420 0.392300 2 C -0.043351 0.404306 0.000131 0.002711 0.002769 -0.048656 3 C 0.003040 -0.042832 -0.000011 0.000102 0.000001 -0.000288 4 C 0.000001 -0.000011 -0.042832 -0.000288 0.003040 0.000102 5 C 0.002769 0.000131 0.404306 -0.048656 -0.043351 0.002711 6 C -0.040420 0.001631 -0.038510 0.392300 0.388982 -0.039868 7 H 0.499630 -0.002378 -0.000019 0.001871 -0.003631 -0.024435 8 H -0.002378 0.458602 0.000027 -0.000034 -0.000019 0.002110 9 H -0.000019 0.000027 0.458602 0.002110 -0.002378 -0.000034 10 H 0.001871 -0.000034 0.002110 0.491108 -0.024435 -0.004757 11 H -0.003631 -0.000019 -0.002378 -0.024435 0.499630 0.001871 12 H -0.024435 0.002110 -0.000034 -0.004757 0.001871 0.491108 13 H -0.000054 -0.002275 0.000001 0.000002 0.000001 0.000013 14 H 0.000027 0.002344 0.000007 -0.000017 -0.000002 0.001503 15 H -0.000002 0.000007 0.002344 0.001503 0.000027 -0.000017 16 H 0.000001 0.000001 -0.002275 0.000013 -0.000054 0.000002 13 14 15 16 1 C 0.002581 -0.001709 0.000109 -0.000081 2 C -0.049583 -0.056056 0.000232 0.000137 3 C 0.396967 0.401644 -0.000909 0.000253 4 C 0.000253 -0.000909 0.401644 0.396967 5 C 0.000137 0.000232 -0.056056 -0.049583 6 C -0.000081 0.000109 -0.001709 0.002581 7 H -0.000054 0.000027 -0.000002 0.000001 8 H -0.002275 0.002344 0.000007 0.000001 9 H 0.000001 0.000007 0.002344 -0.002275 10 H 0.000002 -0.000017 0.001503 0.000013 11 H 0.000001 -0.000002 0.000027 -0.000054 12 H 0.000013 0.001503 -0.000017 0.000002 13 H 0.468417 -0.022465 -0.000015 -0.000010 14 H -0.022465 0.477178 0.001058 -0.000015 15 H -0.000015 0.001058 0.477178 -0.022465 16 H -0.000010 -0.000015 -0.022465 0.468417 Mulliken atomic charges: 1 1 C -0.453597 2 C -0.218775 3 C -0.392010 4 C -0.392010 5 C -0.218775 6 C -0.453597 7 H 0.217969 8 H 0.216898 9 H 0.216898 10 H 0.226333 11 H 0.217969 12 H 0.226333 13 H 0.206112 14 H 0.197070 15 H 0.197070 16 H 0.206112 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.009295 2 C -0.001876 3 C 0.011171 4 C 0.011171 5 C -0.001876 6 C -0.009295 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 624.9034 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0891 Y= 0.2564 Z= 0.0000 Tot= 0.2714 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.6117 YY= -36.7304 ZZ= -43.2625 XY= -0.5792 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.2565 YY= 2.1378 ZZ= -4.3943 XY= -0.5792 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.3626 YYY= -2.6429 ZZZ= 0.0000 XYY= -0.8012 XXY= -0.1015 XXZ= 0.0000 XZZ= -4.1009 YZZ= -0.6590 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -91.1820 YYYY= -310.1983 ZZZZ= -489.6231 XXXY= -1.0851 XXXZ= 0.0000 YYYX= -1.2341 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -68.4718 XXZZ= -85.0550 YYZZ= -119.5846 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 2.6439 N-N= 2.257020414942D+02 E-N=-9.898509294773D+02 KE= 2.313161519921D+02 Symmetry A' KE= 1.160197244769D+02 Symmetry A" KE= 1.152964275152D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.001167893 -0.000251455 -0.000470527 2 6 0.000391923 0.001606979 -0.000586254 3 6 0.000900111 0.008662810 0.000552638 4 6 0.000900111 -0.008662810 0.000552638 5 6 0.000391923 -0.001606979 -0.000586254 6 6 -0.001167893 0.000251455 -0.000470527 7 1 -0.000120781 -0.000139132 0.000153757 8 1 0.000014757 -0.000038963 -0.000079755 9 1 0.000014757 0.000038963 -0.000079755 10 1 -0.000117677 -0.000299589 0.000430371 11 1 -0.000120781 0.000139132 0.000153757 12 1 -0.000117677 0.000299589 0.000430371 13 1 0.000027562 0.001220460 -0.000073176 14 1 0.000071998 0.000887836 0.000072946 15 1 0.000071998 -0.000887836 0.000072946 16 1 0.000027562 -0.001220460 -0.000073176 ------------------------------------------------------------------- Cartesian Forces: Max 0.008662810 RMS 0.001865666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.035478803 RMS 0.007992220 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= 795429 trying DSYEV. Eigenvalues --- 0.00230 0.00642 0.00642 0.01723 0.01723 Eigenvalues --- 0.03226 0.03226 0.03226 0.03226 0.04007 Eigenvalues --- 0.04007 0.05417 0.05417 0.09372 0.09372 Eigenvalues --- 0.12876 0.12876 0.15959 0.15959 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22011 0.22011 0.24219 0.31411 0.31411 Eigenvalues --- 0.35653 0.35653 0.35706 0.35706 0.36525 Eigenvalues --- 0.36525 0.36760 0.36760 0.36855 0.36855 Eigenvalues --- 0.63438 0.63438 RFO step: Lambda=-2.62170958D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.37376772 RMS(Int)= 0.01785310 Iteration 2 RMS(Cart)= 0.03500234 RMS(Int)= 0.00149400 Iteration 3 RMS(Cart)= 0.00057400 RMS(Int)= 0.00147523 Iteration 4 RMS(Cart)= 0.00000090 RMS(Int)= 0.00147523 ClnCor: largest displacement from symmetrization is 7.44D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85235 0.00375 0.00000 0.01103 0.01103 2.86338 R2 3.01236 0.01225 0.00000 0.04563 0.04563 3.05800 R3 2.04628 -0.00022 0.00000 -0.00057 -0.00057 2.04571 R4 2.04544 0.00049 0.00000 0.00128 0.00128 2.04672 R5 2.48319 0.00031 0.00000 0.00046 0.00046 2.48365 R6 2.03269 0.00007 0.00000 0.00018 0.00018 2.03286 R7 2.02766 0.00042 0.00000 0.00106 0.00106 2.02872 R8 2.02910 -0.00016 0.00000 -0.00042 -0.00042 2.02868 R9 2.48319 0.00031 0.00000 0.00046 0.00046 2.48365 R10 2.02910 -0.00016 0.00000 -0.00042 -0.00042 2.02868 R11 2.02766 0.00042 0.00000 0.00106 0.00106 2.02872 R12 2.85235 0.00375 0.00000 0.01103 0.01103 2.86338 R13 2.03269 0.00007 0.00000 0.00018 0.00018 2.03286 R14 2.04544 0.00049 0.00000 0.00128 0.00128 2.04672 R15 2.04628 -0.00022 0.00000 -0.00057 -0.00057 2.04571 A1 1.97562 0.03548 0.00000 0.15290 0.15199 2.12761 A2 1.91846 -0.01055 0.00000 -0.05225 -0.04953 1.86893 A3 1.91071 -0.01065 0.00000 -0.02335 -0.02829 1.88242 A4 1.90019 -0.01411 0.00000 -0.07483 -0.07264 1.82755 A5 1.88324 -0.00597 0.00000 0.00325 -0.00019 1.88305 A6 1.87254 0.00449 0.00000 -0.01287 -0.01462 1.85792 A7 2.16191 0.00677 0.00000 0.02905 0.02747 2.18938 A8 2.03226 -0.00344 0.00000 -0.01215 -0.01373 2.01853 A9 2.08540 -0.00295 0.00000 -0.00860 -0.01018 2.07521 A10 2.12921 -0.00038 0.00000 -0.00196 -0.00207 2.12714 A11 2.12747 0.00036 0.00000 0.00202 0.00191 2.12938 A12 2.02641 0.00004 0.00000 0.00030 0.00019 2.02659 A13 2.12747 0.00036 0.00000 0.00202 0.00191 2.12938 A14 2.12921 -0.00038 0.00000 -0.00196 -0.00207 2.12714 A15 2.02641 0.00004 0.00000 0.00030 0.00019 2.02659 A16 2.16191 0.00677 0.00000 0.02905 0.02747 2.18938 A17 2.08540 -0.00295 0.00000 -0.00860 -0.01018 2.07521 A18 2.03226 -0.00344 0.00000 -0.01215 -0.01373 2.01853 A19 1.97562 0.03548 0.00000 0.15290 0.15199 2.12761 A20 1.88324 -0.00597 0.00000 0.00325 -0.00019 1.88305 A21 1.90019 -0.01411 0.00000 -0.07483 -0.07264 1.82755 A22 1.91071 -0.01065 0.00000 -0.02335 -0.02829 1.88242 A23 1.91846 -0.01055 0.00000 -0.05225 -0.04953 1.86893 A24 1.87254 0.00449 0.00000 -0.01287 -0.01462 1.85792 D1 1.39453 0.00927 0.00000 0.20680 0.20710 1.60163 D2 -1.65497 0.00470 0.00000 0.10222 0.10256 -1.55241 D3 -2.75975 0.00798 0.00000 0.17822 0.17748 -2.58227 D4 0.47394 0.00341 0.00000 0.07363 0.07294 0.54688 D5 -0.70709 0.00090 0.00000 0.11795 0.11833 -0.58876 D6 2.52660 -0.00367 0.00000 0.01337 0.01379 2.54039 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.11717 -0.00505 0.00000 -0.07046 -0.07294 -2.19011 D9 2.13910 0.00031 0.00000 -0.01754 -0.02008 2.11902 D10 -2.13910 -0.00031 0.00000 0.01754 0.02008 -2.11902 D11 2.02692 -0.00536 0.00000 -0.05292 -0.05286 1.97406 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.11717 0.00505 0.00000 0.07046 0.07294 2.19011 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02692 0.00536 0.00000 0.05292 0.05286 -1.97406 D16 -3.05765 -0.00332 0.00000 -0.07036 -0.07039 -3.12804 D17 0.06829 -0.00160 0.00000 -0.04102 -0.04105 0.02724 D18 -0.01079 0.00138 0.00000 0.03713 0.03716 0.02637 D19 3.11515 0.00309 0.00000 0.06647 0.06650 -3.10154 D20 -0.06829 0.00160 0.00000 0.04102 0.04105 -0.02724 D21 -3.11515 -0.00309 0.00000 -0.06647 -0.06650 3.10154 D22 3.05765 0.00332 0.00000 0.07036 0.07039 3.12804 D23 0.01079 -0.00138 0.00000 -0.03713 -0.03716 -0.02637 D24 -1.39453 -0.00927 0.00000 -0.20680 -0.20710 -1.60163 D25 0.70709 -0.00090 0.00000 -0.11795 -0.11833 0.58876 D26 2.75975 -0.00798 0.00000 -0.17822 -0.17748 2.58227 D27 1.65497 -0.00470 0.00000 -0.10222 -0.10256 1.55241 D28 -2.52660 0.00367 0.00000 -0.01337 -0.01379 -2.54039 D29 -0.47394 -0.00341 0.00000 -0.07363 -0.07294 -0.54688 Item Value Threshold Converged? Maximum Force 0.035479 0.000450 NO RMS Force 0.007992 0.000300 NO Maximum Displacement 1.385089 0.001800 NO RMS Displacement 0.382990 0.001200 NO Predicted change in Energy=-1.738175D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.082572 0.809111 0.191137 2 6 0 -0.043934 1.609890 -0.429891 3 6 0 -1.111964 2.040692 0.203422 4 6 0 -1.111964 -2.040692 0.203422 5 6 0 -0.043934 -1.609890 -0.429891 6 6 0 1.082572 -0.809111 0.191137 7 1 0 1.991885 1.084014 -0.327981 8 1 0 0.069659 1.840876 -1.474386 9 1 0 0.069659 -1.840876 -1.474386 10 1 0 1.201332 -1.141840 1.214978 11 1 0 1.991885 -1.084014 -0.327981 12 1 0 1.201332 1.141840 1.214978 13 1 0 -1.883155 2.594682 -0.297448 14 1 0 -1.258395 1.870219 1.253167 15 1 0 -1.258395 -1.870219 1.253167 16 1 0 -1.883155 -2.594682 -0.297448 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515236 0.000000 3 C 2.516532 1.314293 0.000000 4 C 3.596876 3.855973 4.081384 0.000000 5 C 2.739755 3.219781 3.855973 1.314293 0.000000 6 C 1.618222 2.739755 3.596876 2.516532 1.515236 7 H 1.082545 2.105110 3.291124 4.436221 3.378174 8 H 2.205562 1.075745 2.061844 4.390655 3.607169 9 H 3.289741 3.607169 4.390655 2.061844 1.075745 10 H 2.206482 3.439229 4.062400 2.680022 2.115502 11 H 2.163389 3.378174 4.436221 3.291124 2.105110 12 H 1.083080 2.115502 2.680022 4.062400 3.439229 13 H 3.496072 2.090476 1.073551 4.725707 4.591155 14 H 2.781004 2.091739 1.073530 4.051991 4.052007 15 H 3.713064 4.052007 4.051991 1.073530 2.091739 16 H 4.540932 4.591155 4.725707 1.073551 2.090476 6 7 8 9 10 6 C 0.000000 7 H 2.163389 0.000000 8 H 3.289741 2.362634 0.000000 9 H 2.205562 3.682958 3.681753 0.000000 10 H 1.083080 2.821368 4.172524 3.000335 0.000000 11 H 1.082545 2.168028 3.682958 2.362634 1.734658 12 H 2.206482 1.734658 3.000335 4.172524 2.283680 13 H 4.540932 4.159204 2.401435 4.987269 5.075735 14 H 3.713064 3.698982 3.033832 4.793277 3.888986 15 H 2.781004 4.668173 4.793277 3.033832 2.565590 16 H 3.496072 5.343189 4.987269 2.401435 3.729911 11 12 13 14 15 11 H 0.000000 12 H 2.821368 0.000000 13 H 5.343189 3.729911 0.000000 14 H 4.668173 2.565590 1.821971 0.000000 15 H 3.698982 3.888986 4.767607 3.740438 0.000000 16 H 4.159204 5.075735 5.189365 4.767607 1.821971 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.190475 1.095377 0.809111 2 6 0 -0.436850 -0.027635 1.609890 3 6 0 0.190475 -1.099194 2.040692 4 6 0 0.190475 -1.099194 -2.040692 5 6 0 -0.436850 -0.027635 -1.609890 6 6 0 0.190475 1.095377 -0.809111 7 1 0 -0.323545 2.007581 1.084014 8 1 0 -1.480693 0.091803 1.840876 9 1 0 -1.480693 0.091803 -1.840876 10 1 0 1.214964 1.208403 -1.141840 11 1 0 -0.323545 2.007581 -1.084014 12 1 0 1.214964 1.208403 1.141840 13 1 0 -0.314705 -1.867569 2.594682 14 1 0 1.239383 -1.251499 1.870219 15 1 0 1.239383 -1.251499 -1.870219 16 1 0 -0.314705 -1.867569 -2.594682 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2479947 2.2212151 1.7463548 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 215.9218154299 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.673080431 A.U. after 13 cycles Convg = 0.3193D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002644952 -0.003798682 0.000198575 2 6 -0.002365014 -0.012587352 -0.005711981 3 6 -0.000272966 0.001607074 0.002976075 4 6 -0.000272966 -0.001607074 0.002976075 5 6 -0.002365014 0.012587352 -0.005711981 6 6 0.002644952 0.003798682 0.000198575 7 1 0.001469586 0.002268487 0.001517569 8 1 -0.001219670 -0.002564287 -0.001074316 9 1 -0.001219670 0.002564287 -0.001074316 10 1 -0.000329207 0.003320656 0.001449066 11 1 0.001469586 -0.002268487 0.001517569 12 1 -0.000329207 -0.003320656 0.001449066 13 1 0.000928045 0.000918604 -0.000001365 14 1 -0.000855726 -0.001845699 0.000646377 15 1 -0.000855726 0.001845699 0.000646377 16 1 0.000928045 -0.000918604 -0.000001365 ------------------------------------------------------------------- Cartesian Forces: Max 0.012587352 RMS 0.003341429 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.026771512 RMS 0.006154113 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-03 DEPred=-1.74D-02 R= 6.04D-02 Trust test= 6.04D-02 RLast= 5.65D-01 DXMaxT set to 1.50D-01 ITU= -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00642 0.00724 0.01712 0.01807 Eigenvalues --- 0.03166 0.03208 0.03223 0.03226 0.03226 Eigenvalues --- 0.03455 0.05273 0.05483 0.10725 0.10742 Eigenvalues --- 0.13722 0.13800 0.15992 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21996 0.22000 Eigenvalues --- 0.22129 0.23588 0.31215 0.31411 0.35568 Eigenvalues --- 0.35653 0.35701 0.35706 0.36503 0.36525 Eigenvalues --- 0.36653 0.36760 0.36852 0.36855 0.38116 Eigenvalues --- 0.63438 0.63485 RFO step: Lambda=-1.16372320D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.54746. Iteration 1 RMS(Cart)= 0.23417879 RMS(Int)= 0.00975395 Iteration 2 RMS(Cart)= 0.01855681 RMS(Int)= 0.00045256 Iteration 3 RMS(Cart)= 0.00014487 RMS(Int)= 0.00044594 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00044594 ClnCor: largest displacement from symmetrization is 2.16D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86338 -0.00354 -0.00604 0.00114 -0.00490 2.85848 R2 3.05800 -0.01932 -0.02498 -0.01088 -0.03586 3.02214 R3 2.04571 0.00108 0.00031 0.00105 0.00137 2.04708 R4 2.04672 0.00031 -0.00070 0.00113 0.00043 2.04715 R5 2.48365 0.00213 -0.00025 0.00180 0.00155 2.48520 R6 2.03286 0.00036 -0.00010 0.00055 0.00046 2.03332 R7 2.02872 -0.00019 -0.00058 0.00037 -0.00021 2.02851 R8 2.02868 0.00104 0.00023 0.00105 0.00128 2.02995 R9 2.48365 0.00213 -0.00025 0.00180 0.00155 2.48520 R10 2.02868 0.00104 0.00023 0.00105 0.00128 2.02995 R11 2.02872 -0.00019 -0.00058 0.00037 -0.00021 2.02851 R12 2.86338 -0.00354 -0.00604 0.00114 -0.00490 2.85848 R13 2.03286 0.00036 -0.00010 0.00055 0.00046 2.03332 R14 2.04672 0.00031 -0.00070 0.00113 0.00043 2.04715 R15 2.04571 0.00108 0.00031 0.00105 0.00137 2.04708 A1 2.12761 -0.02677 -0.08321 0.02271 -0.06042 2.06719 A2 1.86893 0.00737 0.02712 -0.00364 0.02249 1.89142 A3 1.88242 0.01042 0.01549 -0.00678 0.01013 1.89255 A4 1.82755 0.00917 0.03977 -0.01044 0.02869 1.85624 A5 1.88305 0.00490 0.00010 -0.00919 -0.00804 1.87502 A6 1.85792 -0.00315 0.00800 0.00637 0.01515 1.87307 A7 2.18938 -0.00407 -0.01504 0.00652 -0.00843 2.18095 A8 2.01853 0.00183 0.00752 -0.00443 0.00318 2.02171 A9 2.07521 0.00224 0.00558 -0.00192 0.00374 2.07895 A10 2.12714 -0.00044 0.00113 -0.00234 -0.00118 2.12596 A11 2.12938 0.00004 -0.00104 0.00112 0.00010 2.12947 A12 2.02659 0.00040 -0.00010 0.00123 0.00115 2.02774 A13 2.12938 0.00004 -0.00104 0.00112 0.00010 2.12947 A14 2.12714 -0.00044 0.00113 -0.00234 -0.00118 2.12596 A15 2.02659 0.00040 -0.00010 0.00123 0.00115 2.02774 A16 2.18938 -0.00407 -0.01504 0.00652 -0.00843 2.18095 A17 2.07521 0.00224 0.00558 -0.00192 0.00374 2.07895 A18 2.01853 0.00183 0.00752 -0.00443 0.00318 2.02171 A19 2.12761 -0.02677 -0.08321 0.02271 -0.06042 2.06719 A20 1.88305 0.00490 0.00010 -0.00919 -0.00804 1.87502 A21 1.82755 0.00917 0.03977 -0.01044 0.02869 1.85624 A22 1.88242 0.01042 0.01549 -0.00678 0.01013 1.89255 A23 1.86893 0.00737 0.02712 -0.00364 0.02249 1.89142 A24 1.85792 -0.00315 0.00800 0.00637 0.01515 1.87307 D1 1.60163 -0.00104 -0.11338 -0.09577 -0.20924 1.39239 D2 -1.55241 -0.00084 -0.05615 -0.07934 -0.13562 -1.68803 D3 -2.58227 -0.00100 -0.09716 -0.09711 -0.19404 -2.77630 D4 0.54688 -0.00080 -0.03993 -0.08068 -0.12042 0.42646 D5 -0.58876 0.00400 -0.06478 -0.09480 -0.15966 -0.74842 D6 2.54039 0.00420 -0.00755 -0.07837 -0.08604 2.45435 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.19011 0.00255 0.03993 -0.00013 0.04053 -2.14958 D9 2.11902 -0.00020 0.01099 0.00138 0.01331 2.13233 D10 -2.11902 0.00020 -0.01099 -0.00138 -0.01331 -2.13233 D11 1.97406 0.00275 0.02894 -0.00150 0.02722 2.00128 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.19011 -0.00255 -0.03993 0.00013 -0.04053 2.14958 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -1.97406 -0.00275 -0.02894 0.00150 -0.02722 -2.00128 D16 -3.12804 -0.00096 0.03854 -0.00943 0.02914 -3.09890 D17 0.02724 -0.00149 0.02247 -0.01060 0.01190 0.03914 D18 0.02637 -0.00115 -0.02034 -0.02633 -0.04670 -0.02033 D19 -3.10154 -0.00169 -0.03640 -0.02750 -0.06394 3.11771 D20 -0.02724 0.00149 -0.02247 0.01060 -0.01190 -0.03914 D21 3.10154 0.00169 0.03640 0.02750 0.06394 -3.11771 D22 3.12804 0.00096 -0.03854 0.00943 -0.02914 3.09890 D23 -0.02637 0.00115 0.02034 0.02633 0.04670 0.02033 D24 -1.60163 0.00104 0.11338 0.09577 0.20924 -1.39239 D25 0.58876 -0.00400 0.06478 0.09480 0.15966 0.74842 D26 2.58227 0.00100 0.09716 0.09711 0.19404 2.77630 D27 1.55241 0.00084 0.05615 0.07934 0.13562 1.68803 D28 -2.54039 -0.00420 0.00755 0.07837 0.08604 -2.45435 D29 -0.54688 0.00080 0.03993 0.08068 0.12042 -0.42646 Item Value Threshold Converged? Maximum Force 0.026772 0.000450 NO RMS Force 0.006154 0.000300 NO Maximum Displacement 0.912197 0.001800 NO RMS Displacement 0.241708 0.001200 NO Predicted change in Energy=-1.487680D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.164615 0.799623 0.185816 2 6 0 -0.024594 1.520033 -0.409906 3 6 0 -1.173538 1.710735 0.200894 4 6 0 -1.173538 -1.710735 0.200894 5 6 0 -0.024594 -1.520033 -0.409906 6 6 0 1.164615 -0.799623 0.185816 7 1 0 2.053537 1.104653 -0.352927 8 1 0 0.085773 1.842952 -1.430342 9 1 0 0.085773 -1.842952 -1.430342 10 1 0 1.282578 -1.124127 1.212625 11 1 0 2.053537 -1.104653 -0.352927 12 1 0 1.282578 1.124127 1.212625 13 1 0 -1.998647 2.196314 -0.284577 14 1 0 -1.341726 1.387505 1.211415 15 1 0 -1.341726 -1.387505 1.211415 16 1 0 -1.998647 -2.196314 -0.284577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.512645 0.000000 3 C 2.509445 1.315111 0.000000 4 C 3.430610 3.482960 3.421470 0.000000 5 C 2.673931 3.040067 3.482960 1.315111 0.000000 6 C 1.599245 2.673931 3.430610 2.509445 1.512645 7 H 1.083268 2.120003 3.329874 4.318233 3.348261 8 H 2.205540 1.075987 2.065013 4.107979 3.516126 9 H 3.280102 3.516126 4.107979 2.065013 1.075987 10 H 2.183819 3.366436 3.884913 2.720334 2.120860 11 H 2.169491 3.348261 4.318233 3.329874 2.120003 12 H 1.083307 2.120860 2.720334 3.884913 3.366436 13 H 3.489734 2.090442 1.073440 4.022626 4.209968 14 H 2.771138 2.093104 1.074206 3.263209 3.580126 15 H 3.480966 3.580126 3.263209 1.074206 2.093104 16 H 4.382138 4.209968 4.022626 1.073440 2.090442 6 7 8 9 10 6 C 0.000000 7 H 2.169491 0.000000 8 H 3.280102 2.361780 0.000000 9 H 2.205540 3.704227 3.685905 0.000000 10 H 1.083307 2.830687 4.149841 2.989035 0.000000 11 H 1.083268 2.209307 3.704227 2.361780 1.745196 12 H 2.183819 1.745196 2.989035 4.149841 2.248254 13 H 4.382138 4.197211 2.404672 4.687564 4.902385 14 H 3.480966 3.748997 3.037115 4.410498 3.632529 15 H 2.771138 4.492864 4.410498 3.037115 2.637488 16 H 3.489734 5.226973 4.687564 2.404672 3.762663 11 12 13 14 15 11 H 0.000000 12 H 2.830687 0.000000 13 H 5.226973 3.762663 0.000000 14 H 4.492864 2.637488 1.823104 0.000000 15 H 3.748997 3.632529 3.938692 2.775010 0.000000 16 H 4.197211 4.902385 4.392628 3.938692 1.823104 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.183920 1.168653 0.799623 2 6 0 -0.419458 -0.016690 1.520033 3 6 0 0.183920 -1.169549 1.710735 4 6 0 0.183920 -1.169549 -1.710735 5 6 0 -0.419458 -0.016690 -1.520033 6 6 0 0.183920 1.168653 -0.799623 7 1 0 -0.349079 2.061030 1.104653 8 1 0 -1.439162 0.100255 1.842952 9 1 0 -1.439162 0.100255 -1.842952 10 1 0 1.211469 1.279992 -1.124127 11 1 0 -0.349079 2.061030 -1.104653 12 1 0 1.211469 1.279992 1.124127 13 1 0 -0.306861 -1.991510 2.196314 14 1 0 1.193336 -1.344250 1.387505 15 1 0 1.193336 -1.344250 -1.387505 16 1 0 -0.306861 -1.991510 -2.196314 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7942092 2.7651025 1.9769995 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 220.8130298433 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.675088227 A.U. after 12 cycles Convg = 0.7166D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000457557 -0.000501965 0.000569965 2 6 -0.002534653 -0.010032767 -0.005123643 3 6 0.000685498 0.003070518 0.001926583 4 6 0.000685498 -0.003070518 0.001926583 5 6 -0.002534653 0.010032767 -0.005123643 6 6 0.000457557 0.000501965 0.000569965 7 1 0.000234644 0.001997440 0.002047140 8 1 -0.000101317 0.000337927 0.000101558 9 1 -0.000101317 -0.000337927 0.000101558 10 1 0.000869025 0.000561956 0.000146042 11 1 0.000234644 -0.001997440 0.002047140 12 1 0.000869025 -0.000561956 0.000146042 13 1 0.000306565 0.000563715 0.000140529 14 1 0.000082682 0.000205613 0.000191827 15 1 0.000082682 -0.000205613 0.000191827 16 1 0.000306565 -0.000563715 0.000140529 ------------------------------------------------------------------- Cartesian Forces: Max 0.010032767 RMS 0.002563434 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008008498 RMS 0.001987980 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= -2.01D-03 DEPred=-1.49D-03 R= 1.35D+00 SS= 1.41D+00 RLast= 5.71D-01 DXNew= 2.5227D-01 1.7139D+00 Trust test= 1.35D+00 RLast= 5.71D-01 DXMaxT set to 2.52D-01 ITU= 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00411 0.00642 0.01718 0.01859 Eigenvalues --- 0.03211 0.03226 0.03226 0.03292 0.03520 Eigenvalues --- 0.03739 0.05341 0.05526 0.10161 0.10288 Eigenvalues --- 0.13384 0.13472 0.15983 0.15983 0.15993 Eigenvalues --- 0.16000 0.16000 0.16001 0.21967 0.22005 Eigenvalues --- 0.22097 0.22584 0.28625 0.31411 0.31871 Eigenvalues --- 0.35653 0.35698 0.35706 0.35781 0.36525 Eigenvalues --- 0.36533 0.36760 0.36811 0.36855 0.36855 Eigenvalues --- 0.63438 0.63456 RFO step: Lambda=-4.32342542D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of -0.20767. Iteration 1 RMS(Cart)= 0.12202699 RMS(Int)= 0.00799970 Iteration 2 RMS(Cart)= 0.01530088 RMS(Int)= 0.00037728 Iteration 3 RMS(Cart)= 0.00019223 RMS(Int)= 0.00036529 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00036529 ClnCor: largest displacement from symmetrization is 2.26D-08 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85848 -0.00047 0.00102 -0.00323 -0.00222 2.85627 R2 3.02214 -0.00492 0.00745 -0.02317 -0.01572 3.00641 R3 2.04708 -0.00026 -0.00028 -0.00049 -0.00077 2.04631 R4 2.04715 0.00006 -0.00009 -0.00015 -0.00024 2.04692 R5 2.48520 0.00067 -0.00032 0.00064 0.00031 2.48551 R6 2.03332 -0.00001 -0.00009 -0.00006 -0.00016 2.03316 R7 2.02851 -0.00004 0.00004 -0.00030 -0.00026 2.02825 R8 2.02995 0.00011 -0.00027 0.00026 -0.00001 2.02995 R9 2.48520 0.00067 -0.00032 0.00064 0.00031 2.48551 R10 2.02995 0.00011 -0.00027 0.00026 -0.00001 2.02995 R11 2.02851 -0.00004 0.00004 -0.00030 -0.00026 2.02825 R12 2.85848 -0.00047 0.00102 -0.00323 -0.00222 2.85627 R13 2.03332 -0.00001 -0.00009 -0.00006 -0.00016 2.03316 R14 2.04715 0.00006 -0.00009 -0.00015 -0.00024 2.04692 R15 2.04708 -0.00026 -0.00028 -0.00049 -0.00077 2.04631 A1 2.06719 -0.00801 0.01255 -0.05384 -0.04112 2.02607 A2 1.89142 0.00194 -0.00467 0.01018 0.00537 1.89680 A3 1.89255 0.00294 -0.00210 0.02164 0.01998 1.91253 A4 1.85624 0.00276 -0.00596 0.01878 0.01259 1.86883 A5 1.87502 0.00253 0.00167 0.01431 0.01629 1.89131 A6 1.87307 -0.00188 -0.00315 -0.00862 -0.01188 1.86119 A7 2.18095 -0.00053 0.00175 -0.00591 -0.00532 2.17563 A8 2.02171 0.00049 -0.00066 0.00587 0.00406 2.02577 A9 2.07895 0.00015 -0.00078 0.00424 0.00231 2.08126 A10 2.12596 -0.00015 0.00025 -0.00026 -0.00005 2.12591 A11 2.12947 0.00006 -0.00002 -0.00005 -0.00011 2.12937 A12 2.02774 0.00009 -0.00024 0.00035 0.00007 2.02781 A13 2.12947 0.00006 -0.00002 -0.00005 -0.00011 2.12937 A14 2.12596 -0.00015 0.00025 -0.00026 -0.00005 2.12591 A15 2.02774 0.00009 -0.00024 0.00035 0.00007 2.02781 A16 2.18095 -0.00053 0.00175 -0.00591 -0.00532 2.17563 A17 2.07895 0.00015 -0.00078 0.00424 0.00231 2.08126 A18 2.02171 0.00049 -0.00066 0.00587 0.00406 2.02577 A19 2.06719 -0.00801 0.01255 -0.05384 -0.04112 2.02607 A20 1.87502 0.00253 0.00167 0.01431 0.01629 1.89131 A21 1.85624 0.00276 -0.00596 0.01878 0.01259 1.86883 A22 1.89255 0.00294 -0.00210 0.02164 0.01998 1.91253 A23 1.89142 0.00194 -0.00467 0.01018 0.00537 1.89680 A24 1.87307 -0.00188 -0.00315 -0.00862 -0.01188 1.86119 D1 1.39239 0.00271 0.04345 0.17183 0.21517 1.60757 D2 -1.68803 0.00060 0.02816 0.09042 0.11846 -1.56957 D3 -2.77630 0.00231 0.04030 0.16704 0.20740 -2.56891 D4 0.42646 0.00020 0.02501 0.08562 0.11068 0.53714 D5 -0.74842 0.00270 0.03316 0.17385 0.20707 -0.54135 D6 2.45435 0.00059 0.01787 0.09244 0.11035 2.56470 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.14958 -0.00029 -0.00842 -0.00218 -0.01038 -2.15996 D9 2.13233 -0.00064 -0.00276 -0.00800 -0.01068 2.12165 D10 -2.13233 0.00064 0.00276 0.00800 0.01068 -2.12165 D11 2.00128 0.00036 -0.00565 0.00581 0.00030 2.00158 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.14958 0.00029 0.00842 0.00218 0.01038 2.15996 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00128 -0.00036 0.00565 -0.00581 -0.00030 -2.00158 D16 -3.09890 -0.00165 -0.00605 -0.05344 -0.05947 3.12481 D17 0.03914 -0.00086 -0.00247 -0.03815 -0.04060 -0.00145 D18 -0.02033 0.00053 0.00970 0.03047 0.04014 0.01981 D19 3.11771 0.00133 0.01328 0.04577 0.05902 -3.10645 D20 -0.03914 0.00086 0.00247 0.03815 0.04060 0.00145 D21 -3.11771 -0.00133 -0.01328 -0.04577 -0.05902 3.10645 D22 3.09890 0.00165 0.00605 0.05344 0.05947 -3.12481 D23 0.02033 -0.00053 -0.00970 -0.03047 -0.04014 -0.01981 D24 -1.39239 -0.00271 -0.04345 -0.17183 -0.21517 -1.60757 D25 0.74842 -0.00270 -0.03316 -0.17385 -0.20707 0.54135 D26 2.77630 -0.00231 -0.04030 -0.16704 -0.20740 2.56891 D27 1.68803 -0.00060 -0.02816 -0.09042 -0.11846 1.56957 D28 -2.45435 -0.00059 -0.01787 -0.09244 -0.11035 -2.56470 D29 -0.42646 -0.00020 -0.02501 -0.08562 -0.11068 -0.53714 Item Value Threshold Converged? Maximum Force 0.008008 0.000450 NO RMS Force 0.001988 0.000300 NO Maximum Displacement 0.531716 0.001800 NO RMS Displacement 0.131315 0.001200 NO Predicted change in Energy=-3.580741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.142916 0.795463 0.206064 2 6 0 -0.050248 1.460066 -0.441400 3 6 0 -1.140954 1.824645 0.196878 4 6 0 -1.140954 -1.824645 0.196878 5 6 0 -0.050248 -1.460066 -0.441400 6 6 0 1.142916 -0.795463 0.206064 7 1 0 2.039786 1.113436 -0.310752 8 1 0 0.037019 1.666889 -1.493624 9 1 0 0.037019 -1.666889 -1.493624 10 1 0 1.237346 -1.136722 1.229738 11 1 0 2.039786 -1.113436 -0.310752 12 1 0 1.237346 1.136722 1.229738 13 1 0 -1.956282 2.307929 -0.306762 14 1 0 -1.261584 1.668877 1.252858 15 1 0 -1.261584 -1.668877 1.252858 16 1 0 -1.956282 -2.307929 -0.306762 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511472 0.000000 3 C 2.505067 1.315278 0.000000 4 C 3.475789 3.519427 3.649290 0.000000 5 C 2.632539 2.920133 3.519427 1.315278 0.000000 6 C 1.590926 2.632539 3.475789 2.505067 1.511472 7 H 1.082858 2.122608 3.298578 4.359715 3.317865 8 H 2.207109 1.075903 2.066472 4.054162 3.300400 9 H 3.189847 3.300400 4.054162 2.066472 1.075903 10 H 2.188645 3.345730 3.936090 2.682601 2.134280 11 H 2.171491 3.317865 4.359715 3.298578 2.122608 12 H 1.083182 2.134280 2.682601 3.936090 3.345730 13 H 3.486484 2.090445 1.073301 4.242238 4.224794 14 H 2.764100 2.093190 1.074202 3.651622 3.758740 15 H 3.598662 3.758740 3.651622 1.074202 2.093190 16 H 4.415774 4.224794 4.242238 1.073301 2.090445 6 7 8 9 10 6 C 0.000000 7 H 2.171491 0.000000 8 H 3.189847 2.390935 0.000000 9 H 2.207109 3.624979 3.333778 0.000000 10 H 1.083182 2.842575 4.088731 3.023005 0.000000 11 H 1.082858 2.226873 3.624979 2.390935 1.737113 12 H 2.188645 1.737113 3.023005 4.088731 2.273444 13 H 4.415774 4.170778 2.406828 4.602289 4.942238 14 H 3.598662 3.694920 3.038015 4.511858 3.757202 15 H 2.764100 4.591861 4.511858 3.038015 2.555068 16 H 3.486484 5.260638 4.602289 2.406828 3.732535 11 12 13 14 15 11 H 0.000000 12 H 2.842575 0.000000 13 H 5.260638 3.732535 0.000000 14 H 4.591861 2.555068 1.823022 0.000000 15 H 3.694920 3.757202 4.327818 3.337754 0.000000 16 H 4.170778 4.942238 4.615859 4.327818 1.823022 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.195314 1.152121 0.795463 2 6 0 -0.447346 -0.043638 1.460066 3 6 0 0.195314 -1.131768 1.824645 4 6 0 0.195314 -1.131768 -1.824645 5 6 0 -0.447346 -0.043638 -1.460066 6 6 0 0.195314 1.152121 -0.795463 7 1 0 -0.325105 2.046905 1.113436 8 1 0 -1.499912 0.039397 1.666889 9 1 0 -1.499912 0.039397 -1.666889 10 1 0 1.218600 1.250668 -1.136722 11 1 0 -0.325105 2.046905 -1.113436 12 1 0 1.218600 1.250668 1.136722 13 1 0 -0.305043 -1.949114 2.307929 14 1 0 1.251770 -1.248149 1.668877 15 1 0 1.251770 -1.248149 -1.668877 16 1 0 -0.305043 -1.949114 -2.307929 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9181685 2.6456594 1.9561758 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 220.5105178484 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.678757213 A.U. after 12 cycles Convg = 0.6759D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.001157170 -0.002932870 -0.000944858 2 6 0.000946692 0.001208132 0.000659918 3 6 0.000925599 0.002541253 0.000546207 4 6 0.000925599 -0.002541253 0.000546207 5 6 0.000946692 -0.001208132 0.000659918 6 6 0.001157170 0.002932870 -0.000944858 7 1 0.000352975 0.001843850 0.000191807 8 1 -0.001122420 -0.003038177 -0.000739474 9 1 -0.001122420 0.003038177 -0.000739474 10 1 -0.001846897 0.000619872 0.000304625 11 1 0.000352975 -0.001843850 0.000191807 12 1 -0.001846897 -0.000619872 0.000304625 13 1 -0.000251721 -0.000429792 -0.000209972 14 1 -0.000161399 -0.000843796 0.000191747 15 1 -0.000161399 0.000843796 0.000191747 16 1 -0.000251721 0.000429792 -0.000209972 ------------------------------------------------------------------- Cartesian Forces: Max 0.003038177 RMS 0.001303701 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002271272 RMS 0.000865586 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 4 DE= -3.67D-03 DEPred=-3.58D-03 R= 1.02D+00 SS= 1.41D+00 RLast= 6.07D-01 DXNew= 4.2426D-01 1.8200D+00 Trust test= 1.02D+00 RLast= 6.07D-01 DXMaxT set to 4.24D-01 ITU= 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00266 0.00642 0.01713 0.02366 Eigenvalues --- 0.03226 0.03226 0.03281 0.03446 0.03705 Eigenvalues --- 0.04095 0.05361 0.05604 0.09831 0.10002 Eigenvalues --- 0.13180 0.13284 0.15989 0.15994 0.15997 Eigenvalues --- 0.16000 0.16000 0.16023 0.21766 0.22002 Eigenvalues --- 0.22021 0.23451 0.26594 0.31411 0.31476 Eigenvalues --- 0.35653 0.35706 0.35709 0.35763 0.36525 Eigenvalues --- 0.36530 0.36760 0.36775 0.36855 0.36857 Eigenvalues --- 0.63376 0.63438 RFO step: Lambda=-4.36643480D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.89771. Iteration 1 RMS(Cart)= 0.13591652 RMS(Int)= 0.04523212 Iteration 2 RMS(Cart)= 0.08905794 RMS(Int)= 0.00295557 Iteration 3 RMS(Cart)= 0.00408840 RMS(Int)= 0.00040766 Iteration 4 RMS(Cart)= 0.00000604 RMS(Int)= 0.00040762 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040762 ClnCor: largest displacement from symmetrization is 4.85D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85627 -0.00071 -0.00199 -0.00420 -0.00619 2.85007 R2 3.00641 -0.00227 -0.01411 -0.00277 -0.01688 2.98954 R3 2.04631 0.00074 -0.00069 0.00319 0.00250 2.04880 R4 2.04692 -0.00007 -0.00021 -0.00096 -0.00118 2.04574 R5 2.48551 0.00018 0.00028 -0.00096 -0.00068 2.48483 R6 2.03316 0.00005 -0.00014 -0.00001 -0.00016 2.03300 R7 2.02825 0.00010 -0.00023 0.00017 -0.00007 2.02818 R8 2.02995 0.00033 -0.00001 0.00080 0.00079 2.03074 R9 2.48551 0.00018 0.00028 -0.00096 -0.00068 2.48483 R10 2.02995 0.00033 -0.00001 0.00080 0.00079 2.03074 R11 2.02825 0.00010 -0.00023 0.00017 -0.00007 2.02818 R12 2.85627 -0.00071 -0.00199 -0.00420 -0.00619 2.85007 R13 2.03316 0.00005 -0.00014 -0.00001 -0.00016 2.03300 R14 2.04692 -0.00007 -0.00021 -0.00096 -0.00118 2.04574 R15 2.04631 0.00074 -0.00069 0.00319 0.00250 2.04880 A1 2.02607 -0.00207 -0.03692 -0.01947 -0.05623 1.96983 A2 1.89680 0.00021 0.00482 0.00451 0.00976 1.90656 A3 1.91253 -0.00010 0.01793 -0.01366 0.00434 1.91687 A4 1.86883 0.00123 0.01130 0.01963 0.03075 1.89958 A5 1.89131 0.00095 0.01462 0.00158 0.01584 1.90715 A6 1.86119 -0.00005 -0.01066 0.01063 -0.00061 1.86058 A7 2.17563 -0.00042 -0.00478 -0.00621 -0.01218 2.16345 A8 2.02577 0.00003 0.00364 0.00255 0.00500 2.03076 A9 2.08126 0.00041 0.00207 0.00652 0.00740 2.08865 A10 2.12591 0.00005 -0.00005 0.00226 0.00195 2.12786 A11 2.12937 -0.00023 -0.00009 -0.00273 -0.00309 2.12628 A12 2.02781 0.00020 0.00006 0.00118 0.00098 2.02879 A13 2.12937 -0.00023 -0.00009 -0.00273 -0.00309 2.12628 A14 2.12591 0.00005 -0.00005 0.00226 0.00195 2.12786 A15 2.02781 0.00020 0.00006 0.00118 0.00098 2.02879 A16 2.17563 -0.00042 -0.00478 -0.00621 -0.01218 2.16345 A17 2.08126 0.00041 0.00207 0.00652 0.00740 2.08865 A18 2.02577 0.00003 0.00364 0.00255 0.00500 2.03076 A19 2.02607 -0.00207 -0.03692 -0.01947 -0.05623 1.96983 A20 1.89131 0.00095 0.01462 0.00158 0.01584 1.90715 A21 1.86883 0.00123 0.01130 0.01963 0.03075 1.89958 A22 1.91253 -0.00010 0.01793 -0.01366 0.00434 1.91687 A23 1.89680 0.00021 0.00482 0.00451 0.00976 1.90656 A24 1.86119 -0.00005 -0.01066 0.01063 -0.00061 1.86058 D1 1.60757 0.00063 0.19316 0.09585 0.28901 1.89657 D2 -1.56957 0.00143 0.10634 0.19099 0.29730 -1.27227 D3 -2.56891 0.00098 0.18618 0.11166 0.29794 -2.27096 D4 0.53714 0.00178 0.09936 0.20680 0.30624 0.84338 D5 -0.54135 0.00098 0.18589 0.11938 0.30521 -0.23614 D6 2.56470 0.00178 0.09907 0.21452 0.31350 2.87821 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.15996 0.00087 -0.00932 0.03102 0.02180 -2.13816 D9 2.12165 -0.00016 -0.00959 0.00795 -0.00204 2.11960 D10 -2.12165 0.00016 0.00959 -0.00795 0.00204 -2.11960 D11 2.00158 0.00103 0.00027 0.02307 0.02384 2.02542 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.15996 -0.00087 0.00932 -0.03102 -0.02180 2.13816 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.00158 -0.00103 -0.00027 -0.02307 -0.02384 -2.02542 D16 3.12481 0.00086 -0.05339 0.08153 0.02816 -3.13021 D17 -0.00145 -0.00027 -0.03644 0.02390 -0.01251 -0.01396 D18 0.01981 0.00005 0.03604 -0.01634 0.01967 0.03948 D19 -3.10645 -0.00108 0.05298 -0.07396 -0.02100 -3.12746 D20 0.00145 0.00027 0.03644 -0.02390 0.01251 0.01396 D21 3.10645 0.00108 -0.05298 0.07396 0.02100 3.12746 D22 -3.12481 -0.00086 0.05339 -0.08153 -0.02816 3.13021 D23 -0.01981 -0.00005 -0.03604 0.01634 -0.01967 -0.03948 D24 -1.60757 -0.00063 -0.19316 -0.09585 -0.28901 -1.89657 D25 0.54135 -0.00098 -0.18589 -0.11938 -0.30521 0.23614 D26 2.56891 -0.00098 -0.18618 -0.11166 -0.29794 2.27096 D27 1.56957 -0.00143 -0.10634 -0.19099 -0.29730 1.27227 D28 -2.56470 -0.00178 -0.09907 -0.21452 -0.31350 -2.87821 D29 -0.53714 -0.00178 -0.09936 -0.20680 -0.30624 -0.84338 Item Value Threshold Converged? Maximum Force 0.002271 0.000450 NO RMS Force 0.000866 0.000300 NO Maximum Displacement 0.796987 0.001800 NO RMS Displacement 0.211419 0.001200 NO Predicted change in Energy=-3.642873D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.118702 0.790997 0.242987 2 6 0 -0.084090 1.376977 -0.453122 3 6 0 -1.070039 1.983980 0.170145 4 6 0 -1.070039 -1.983980 0.170145 5 6 0 -0.084090 -1.376977 -0.453122 6 6 0 1.118702 -0.790997 0.242987 7 1 0 2.020498 1.141068 -0.246561 8 1 0 -0.098785 1.301276 -1.526174 9 1 0 -0.098785 -1.301276 -1.526174 10 1 0 1.162342 -1.148296 1.263953 11 1 0 2.020498 -1.141068 -0.246561 12 1 0 1.162342 1.148296 1.263953 13 1 0 -1.916356 2.380385 -0.357596 14 1 0 -1.084272 2.090624 1.239367 15 1 0 -1.084272 -2.090624 1.239367 16 1 0 -1.916356 -2.380385 -0.357596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508194 0.000000 3 C 2.493812 1.314918 0.000000 4 C 3.535023 3.557609 3.967959 0.000000 5 C 2.575148 2.753954 3.557609 1.314918 0.000000 6 C 1.581994 2.575148 3.535023 2.493812 1.508194 7 H 1.084179 2.127819 3.230412 4.414859 3.288238 8 H 2.207395 1.075820 2.070487 3.822792 2.885255 9 H 2.998302 2.885255 3.822792 2.070487 1.075820 10 H 2.192061 3.298324 3.998886 2.622652 2.134065 11 H 2.187640 3.288238 4.414859 3.230412 2.127819 12 H 1.082560 2.134065 2.622652 3.998886 3.298324 13 H 3.478281 2.091208 1.073267 4.476879 4.181399 14 H 2.744977 2.091452 1.074621 4.212580 3.986118 15 H 3.761596 3.986118 4.212580 1.074621 2.091452 16 H 4.430569 4.181399 4.476879 1.073267 2.091208 6 7 8 9 10 6 C 0.000000 7 H 2.187640 0.000000 8 H 2.998302 2.480814 0.000000 9 H 2.207395 3.477616 2.602552 0.000000 10 H 1.082560 2.873895 3.921180 3.065722 0.000000 11 H 1.084179 2.282135 3.477616 2.480814 1.737279 12 H 2.192061 1.737279 3.065722 3.921180 2.296592 13 H 4.430569 4.128809 2.415288 4.268931 4.955743 14 H 3.761596 3.570607 3.040143 4.486022 3.941888 15 H 2.744977 4.721378 4.486022 3.040143 2.436362 16 H 3.478281 5.283160 4.268931 2.415288 3.691321 11 12 13 14 15 11 H 0.000000 12 H 2.873895 0.000000 13 H 5.283160 3.691321 0.000000 14 H 4.721378 2.436362 1.823902 0.000000 15 H 3.570607 3.941888 4.820019 4.181248 0.000000 16 H 4.128809 4.955743 4.760770 4.820019 1.823902 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.199674 1.131584 0.790997 2 6 0 -0.456042 -0.093696 1.376977 3 6 0 0.199674 -1.058368 1.983980 4 6 0 0.199674 -1.058368 -1.983980 5 6 0 -0.456042 -0.093696 -1.376977 6 6 0 0.199674 1.131584 -0.790997 7 1 0 -0.319599 2.016598 1.141068 8 1 0 -1.528012 -0.144075 1.301276 9 1 0 -1.528012 -0.144075 -1.301276 10 1 0 1.218623 1.209159 -1.148296 11 1 0 -0.319599 2.016598 -1.141068 12 1 0 1.218623 1.209159 1.148296 13 1 0 -0.299625 -1.921771 2.380385 14 1 0 1.268778 -1.037029 2.090624 15 1 0 1.268778 -1.037029 -2.090624 16 1 0 -0.299625 -1.921771 -2.380385 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2179749 2.5008725 1.9244828 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 220.8125387319 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.682035941 A.U. after 13 cycles Convg = 0.2552D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.002235136 -0.003265393 -0.001417275 2 6 0.001570229 0.006375671 0.001951433 3 6 -0.001823062 -0.000215794 -0.000320774 4 6 -0.001823062 0.000215794 -0.000320774 5 6 0.001570229 -0.006375671 0.001951433 6 6 0.002235136 0.003265393 -0.001417275 7 1 0.000232552 0.000026764 -0.000820551 8 1 -0.000634917 -0.001684591 0.000386129 9 1 -0.000634917 0.001684591 0.000386129 10 1 -0.002016825 0.000527113 0.000502298 11 1 0.000232552 -0.000026764 -0.000820551 12 1 -0.002016825 -0.000527113 0.000502298 13 1 0.000298962 0.000842355 -0.000194165 14 1 0.000137925 0.000048963 -0.000087095 15 1 0.000137925 -0.000048963 -0.000087095 16 1 0.000298962 -0.000842355 -0.000194165 ------------------------------------------------------------------- Cartesian Forces: Max 0.006375671 RMS 0.001798666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009472481 RMS 0.002090302 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -3.28D-03 DEPred=-3.64D-03 R= 9.00D-01 SS= 1.41D+00 RLast= 1.05D+00 DXNew= 7.1352D-01 3.1568D+00 Trust test= 9.00D-01 RLast= 1.05D+00 DXMaxT set to 7.14D-01 ITU= 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00293 0.00642 0.01715 0.02377 Eigenvalues --- 0.03226 0.03228 0.03316 0.03651 0.04006 Eigenvalues --- 0.04272 0.05371 0.05648 0.09380 0.09634 Eigenvalues --- 0.12863 0.12963 0.15990 0.15996 0.16000 Eigenvalues --- 0.16000 0.16001 0.16018 0.21851 0.21946 Eigenvalues --- 0.22001 0.24008 0.30989 0.31411 0.34446 Eigenvalues --- 0.35653 0.35706 0.35709 0.35789 0.36525 Eigenvalues --- 0.36560 0.36760 0.36789 0.36855 0.36876 Eigenvalues --- 0.63402 0.63438 RFO step: Lambda=-1.38844453D-03 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.04904. Iteration 1 RMS(Cart)= 0.09914406 RMS(Int)= 0.00216335 Iteration 2 RMS(Cart)= 0.00356328 RMS(Int)= 0.00004296 Iteration 3 RMS(Cart)= 0.00000386 RMS(Int)= 0.00004282 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004282 ClnCor: largest displacement from symmetrization is 1.48D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85007 0.00164 -0.00030 0.00374 0.00343 2.85351 R2 2.98954 0.00160 -0.00083 -0.00065 -0.00148 2.98806 R3 2.04880 0.00057 0.00012 0.00160 0.00172 2.05052 R4 2.04574 0.00022 -0.00006 0.00056 0.00051 2.04625 R5 2.48483 0.00107 -0.00003 0.00174 0.00171 2.48654 R6 2.03300 -0.00026 -0.00001 -0.00064 -0.00065 2.03236 R7 2.02818 0.00017 0.00000 0.00031 0.00030 2.02848 R8 2.03074 -0.00008 0.00004 -0.00010 -0.00007 2.03067 R9 2.48483 0.00107 -0.00003 0.00174 0.00171 2.48654 R10 2.03074 -0.00008 0.00004 -0.00010 -0.00007 2.03067 R11 2.02818 0.00017 0.00000 0.00031 0.00030 2.02848 R12 2.85007 0.00164 -0.00030 0.00374 0.00343 2.85351 R13 2.03300 -0.00026 -0.00001 -0.00064 -0.00065 2.03236 R14 2.04574 0.00022 -0.00006 0.00056 0.00051 2.04625 R15 2.04880 0.00057 0.00012 0.00160 0.00172 2.05052 A1 1.96983 0.00947 -0.00276 0.02543 0.02268 1.99252 A2 1.90656 -0.00271 0.00048 -0.00189 -0.00148 1.90507 A3 1.91687 -0.00368 0.00021 -0.01466 -0.01438 1.90248 A4 1.89958 -0.00297 0.00151 -0.00365 -0.00223 1.89735 A5 1.90715 -0.00253 0.00078 -0.01133 -0.01049 1.89666 A6 1.86058 0.00202 -0.00003 0.00513 0.00505 1.86563 A7 2.16345 0.00217 -0.00060 0.00650 0.00590 2.16935 A8 2.03076 -0.00134 0.00025 -0.00467 -0.00443 2.02633 A9 2.08865 -0.00083 0.00036 -0.00168 -0.00133 2.08732 A10 2.12786 0.00004 0.00010 0.00035 0.00035 2.12820 A11 2.12628 -0.00010 -0.00015 -0.00043 -0.00068 2.12560 A12 2.02879 0.00008 0.00005 0.00065 0.00060 2.02938 A13 2.12628 -0.00010 -0.00015 -0.00043 -0.00068 2.12560 A14 2.12786 0.00004 0.00010 0.00035 0.00035 2.12820 A15 2.02879 0.00008 0.00005 0.00065 0.00060 2.02938 A16 2.16345 0.00217 -0.00060 0.00650 0.00590 2.16935 A17 2.08865 -0.00083 0.00036 -0.00168 -0.00133 2.08732 A18 2.03076 -0.00134 0.00025 -0.00467 -0.00443 2.02633 A19 1.96983 0.00947 -0.00276 0.02543 0.02268 1.99252 A20 1.90715 -0.00253 0.00078 -0.01133 -0.01049 1.89666 A21 1.89958 -0.00297 0.00151 -0.00365 -0.00223 1.89735 A22 1.91687 -0.00368 0.00021 -0.01466 -0.01438 1.90248 A23 1.90656 -0.00271 0.00048 -0.00189 -0.00148 1.90507 A24 1.86058 0.00202 -0.00003 0.00513 0.00505 1.86563 D1 1.89657 0.00040 0.01417 0.06829 0.08242 1.97900 D2 -1.27227 0.00076 0.01458 0.07460 0.08914 -1.18313 D3 -2.27096 0.00099 0.01461 0.07918 0.09381 -2.17715 D4 0.84338 0.00135 0.01502 0.08550 0.10052 0.94391 D5 -0.23614 -0.00023 0.01497 0.07591 0.09091 -0.14523 D6 2.87821 0.00013 0.01537 0.08222 0.09762 2.97583 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.13816 0.00007 0.00107 0.00961 0.01072 -2.12743 D9 2.11960 0.00070 -0.00010 0.01176 0.01167 2.13128 D10 -2.11960 -0.00070 0.00010 -0.01176 -0.01167 -2.13128 D11 2.02542 -0.00063 0.00117 -0.00214 -0.00095 2.02447 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.13816 -0.00007 -0.00107 -0.00961 -0.01072 2.12743 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02542 0.00063 -0.00117 0.00214 0.00095 -2.02447 D16 -3.13021 -0.00059 0.00138 -0.02280 -0.02141 3.13157 D17 -0.01396 0.00028 -0.00061 0.00540 0.00479 -0.00917 D18 0.03948 -0.00096 0.00096 -0.02927 -0.02830 0.01118 D19 -3.12746 -0.00008 -0.00103 -0.00107 -0.00210 -3.12956 D20 0.01396 -0.00028 0.00061 -0.00540 -0.00479 0.00917 D21 3.12746 0.00008 0.00103 0.00107 0.00210 3.12956 D22 3.13021 0.00059 -0.00138 0.02280 0.02141 -3.13157 D23 -0.03948 0.00096 -0.00096 0.02927 0.02830 -0.01118 D24 -1.89657 -0.00040 -0.01417 -0.06829 -0.08242 -1.97900 D25 0.23614 0.00023 -0.01497 -0.07591 -0.09091 0.14523 D26 2.27096 -0.00099 -0.01461 -0.07918 -0.09381 2.17715 D27 1.27227 -0.00076 -0.01458 -0.07460 -0.08914 1.18313 D28 -2.87821 -0.00013 -0.01537 -0.08222 -0.09762 -2.97583 D29 -0.84338 -0.00135 -0.01502 -0.08550 -0.10052 -0.94391 Item Value Threshold Converged? Maximum Force 0.009472 0.000450 NO RMS Force 0.002090 0.000300 NO Maximum Displacement 0.350915 0.001800 NO RMS Displacement 0.098629 0.001200 NO Predicted change in Energy=-8.035744D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.089484 0.790607 0.246003 2 6 0 -0.100123 1.408699 -0.448929 3 6 0 -1.034962 2.105888 0.160487 4 6 0 -1.034962 -2.105888 0.160487 5 6 0 -0.100123 -1.408699 -0.448929 6 6 0 1.089484 -0.790607 0.246003 7 1 0 2.000324 1.138678 -0.230064 8 1 0 -0.150909 1.269259 -1.514117 9 1 0 -0.150909 -1.269259 -1.514117 10 1 0 1.118143 -1.137249 1.271446 11 1 0 2.000324 -1.138678 -0.230064 12 1 0 1.118143 1.137249 1.271446 13 1 0 -1.860846 2.536552 -0.373076 14 1 0 -1.013113 2.276320 1.221248 15 1 0 -1.013113 -2.276320 1.221248 16 1 0 -1.860846 -2.536552 -0.373076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510012 0.000000 3 C 2.500110 1.315821 0.000000 4 C 3.593086 3.687498 4.211776 0.000000 5 C 2.595196 2.817399 3.687498 1.315821 0.000000 6 C 1.581213 2.595196 3.593086 2.500110 1.510012 7 H 1.085091 2.129012 3.209515 4.460123 3.308914 8 H 2.205835 1.075476 2.070217 3.870074 2.882476 9 H 2.979873 2.882476 3.870074 2.070217 1.075476 10 H 2.183800 3.305407 4.048213 2.609281 2.125452 11 H 2.185957 3.308914 4.460123 3.209515 2.129012 12 H 1.082828 2.125452 2.609281 4.048213 3.305407 13 H 3.483681 2.092355 1.073427 4.745422 4.320985 14 H 2.753064 2.091843 1.074587 4.508818 4.147579 15 H 3.844224 4.147579 4.508818 1.074587 2.091843 16 H 4.489732 4.320985 4.745422 1.073427 2.092355 6 7 8 9 10 6 C 0.000000 7 H 2.185957 0.000000 8 H 2.979873 2.508714 0.000000 9 H 2.205835 3.474875 2.538519 0.000000 10 H 1.082828 2.865767 3.893731 3.063867 0.000000 11 H 1.085091 2.277356 3.474875 2.508714 1.741488 12 H 2.183800 1.741488 3.063867 3.893731 2.274499 13 H 4.489732 4.108909 2.414931 4.325513 5.007558 14 H 3.844224 3.532894 3.039702 4.560345 4.024578 15 H 2.753064 4.780096 4.560345 3.039702 2.417075 16 H 3.483681 5.332579 4.325513 2.414931 3.679249 11 12 13 14 15 11 H 0.000000 12 H 2.865767 0.000000 13 H 5.332579 3.679249 0.000000 14 H 4.780096 2.417075 1.824346 0.000000 15 H 3.532894 4.024578 5.140453 4.552640 0.000000 16 H 4.108909 5.007558 5.073105 5.140453 1.824346 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.196421 1.106106 0.790607 2 6 0 -0.450102 -0.110489 1.408699 3 6 0 0.196421 -1.020061 2.105888 4 6 0 0.196421 -1.020061 -2.105888 5 6 0 -0.450102 -0.110489 -1.408699 6 6 0 0.196421 1.106106 -0.790607 7 1 0 -0.315895 1.997061 1.138678 8 1 0 -1.512385 -0.204077 1.269259 9 1 0 -1.512385 -0.204077 -1.269259 10 1 0 1.219882 1.175985 -1.137249 11 1 0 -0.315895 1.997061 -1.138678 12 1 0 1.219882 1.175985 1.137249 13 1 0 -0.303492 -1.866737 2.536552 14 1 0 1.255444 -0.955565 2.276320 15 1 0 1.255444 -0.955565 -2.276320 16 1 0 -0.303492 -1.866737 -2.536552 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4762985 2.3107348 1.8346617 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 219.2272551048 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.682909961 A.U. after 12 cycles Convg = 0.2396D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000346155 -0.002202130 0.000128130 2 6 0.000812286 0.001671853 0.000483146 3 6 0.000262831 0.000501549 -0.000271501 4 6 0.000262831 -0.000501549 -0.000271501 5 6 0.000812286 -0.001671853 0.000483146 6 6 0.000346155 0.002202130 0.000128130 7 1 -0.000369573 0.000146021 -0.000523895 8 1 -0.000489115 -0.000530688 -0.000005811 9 1 -0.000489115 0.000530688 -0.000005811 10 1 -0.000461964 0.000052510 0.000256970 11 1 -0.000369573 -0.000146021 -0.000523895 12 1 -0.000461964 -0.000052510 0.000256970 13 1 0.000076512 -0.000113837 -0.000089264 14 1 -0.000177132 -0.000275530 0.000022226 15 1 -0.000177132 0.000275530 0.000022226 16 1 0.000076512 0.000113837 -0.000089264 ------------------------------------------------------------------- Cartesian Forces: Max 0.002202130 RMS 0.000659492 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002295581 RMS 0.000530988 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 5 6 DE= -8.74D-04 DEPred=-8.04D-04 R= 1.09D+00 SS= 1.41D+00 RLast= 3.28D-01 DXNew= 1.2000D+00 9.8515D-01 Trust test= 1.09D+00 RLast= 3.28D-01 DXMaxT set to 9.85D-01 ITU= 1 1 1 1 -1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00230 0.00302 0.00642 0.01716 0.02369 Eigenvalues --- 0.03226 0.03226 0.03249 0.03803 0.03896 Eigenvalues --- 0.04257 0.05357 0.05654 0.09566 0.09865 Eigenvalues --- 0.12987 0.13087 0.15965 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16036 0.21412 0.21987 Eigenvalues --- 0.22001 0.22334 0.28812 0.31411 0.32120 Eigenvalues --- 0.35653 0.35706 0.35706 0.35769 0.36525 Eigenvalues --- 0.36568 0.36760 0.36777 0.36855 0.36876 Eigenvalues --- 0.63438 0.63535 RFO step: Lambda=-1.37898147D-04 EMin= 2.30000000D-03 Quartic linear search produced a step of 0.39790. Iteration 1 RMS(Cart)= 0.06467055 RMS(Int)= 0.00135283 Iteration 2 RMS(Cart)= 0.00199637 RMS(Int)= 0.00001874 Iteration 3 RMS(Cart)= 0.00000140 RMS(Int)= 0.00001869 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001869 ClnCor: largest displacement from symmetrization is 1.53D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85351 0.00007 0.00137 -0.00148 -0.00012 2.85339 R2 2.98806 -0.00086 -0.00059 -0.00837 -0.00895 2.97911 R3 2.05052 -0.00003 0.00069 -0.00053 0.00016 2.05068 R4 2.04625 0.00021 0.00020 0.00060 0.00080 2.04705 R5 2.48654 -0.00021 0.00068 -0.00093 -0.00025 2.48629 R6 2.03236 0.00010 -0.00026 0.00052 0.00026 2.03262 R7 2.02848 -0.00006 0.00012 -0.00039 -0.00027 2.02822 R8 2.03067 -0.00003 -0.00003 -0.00004 -0.00007 2.03061 R9 2.48654 -0.00021 0.00068 -0.00093 -0.00025 2.48629 R10 2.03067 -0.00003 -0.00003 -0.00004 -0.00007 2.03061 R11 2.02848 -0.00006 0.00012 -0.00039 -0.00027 2.02822 R12 2.85351 0.00007 0.00137 -0.00148 -0.00012 2.85339 R13 2.03236 0.00010 -0.00026 0.00052 0.00026 2.03262 R14 2.04625 0.00021 0.00020 0.00060 0.00080 2.04705 R15 2.05052 -0.00003 0.00069 -0.00053 0.00016 2.05068 A1 1.99252 0.00230 0.00903 -0.00318 0.00585 1.99836 A2 1.90507 -0.00107 -0.00059 -0.00761 -0.00823 1.89684 A3 1.90248 -0.00077 -0.00572 0.00371 -0.00199 1.90049 A4 1.89735 -0.00058 -0.00089 0.00096 0.00005 1.89740 A5 1.89666 -0.00052 -0.00417 0.00452 0.00038 1.89704 A6 1.86563 0.00056 0.00201 0.00196 0.00395 1.86958 A7 2.16935 0.00050 0.00235 -0.00053 0.00181 2.17116 A8 2.02633 -0.00011 -0.00176 0.00193 0.00016 2.02649 A9 2.08732 -0.00039 -0.00053 -0.00137 -0.00190 2.08542 A10 2.12820 -0.00020 0.00014 -0.00166 -0.00157 2.12663 A11 2.12560 0.00010 -0.00027 0.00096 0.00064 2.12624 A12 2.02938 0.00010 0.00024 0.00072 0.00091 2.03029 A13 2.12560 0.00010 -0.00027 0.00096 0.00064 2.12624 A14 2.12820 -0.00020 0.00014 -0.00166 -0.00157 2.12663 A15 2.02938 0.00010 0.00024 0.00072 0.00091 2.03029 A16 2.16935 0.00050 0.00235 -0.00053 0.00181 2.17116 A17 2.08732 -0.00039 -0.00053 -0.00137 -0.00190 2.08542 A18 2.02633 -0.00011 -0.00176 0.00193 0.00016 2.02649 A19 1.99252 0.00230 0.00903 -0.00318 0.00585 1.99836 A20 1.89666 -0.00052 -0.00417 0.00452 0.00038 1.89704 A21 1.89735 -0.00058 -0.00089 0.00096 0.00005 1.89740 A22 1.90248 -0.00077 -0.00572 0.00371 -0.00199 1.90049 A23 1.90507 -0.00107 -0.00059 -0.00761 -0.00823 1.89684 A24 1.86563 0.00056 0.00201 0.00196 0.00395 1.86958 D1 1.97900 0.00020 0.03280 0.03961 0.07239 2.05139 D2 -1.18313 0.00038 0.03547 0.04148 0.07694 -1.10619 D3 -2.17715 0.00024 0.03733 0.03300 0.07033 -2.10683 D4 0.94391 0.00041 0.04000 0.03488 0.07487 1.01878 D5 -0.14523 -0.00013 0.03617 0.03319 0.06938 -0.07585 D6 2.97583 0.00005 0.03884 0.03507 0.07393 3.04975 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12743 -0.00018 0.00427 -0.00597 -0.00169 -2.12912 D9 2.13128 -0.00025 0.00464 -0.01127 -0.00661 2.12467 D10 -2.13128 0.00025 -0.00464 0.01127 0.00661 -2.12467 D11 2.02447 0.00007 -0.00038 0.00530 0.00492 2.02940 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12743 0.00018 -0.00427 0.00597 0.00169 2.12912 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02447 -0.00007 0.00038 -0.00530 -0.00492 -2.02940 D16 3.13157 0.00013 -0.00852 0.00804 -0.00048 3.13108 D17 -0.00917 -0.00019 0.00191 -0.01119 -0.00928 -0.01846 D18 0.01118 -0.00006 -0.01126 0.00607 -0.00520 0.00598 D19 -3.12956 -0.00038 -0.00084 -0.01316 -0.01400 3.13963 D20 0.00917 0.00019 -0.00191 0.01119 0.00928 0.01846 D21 3.12956 0.00038 0.00084 0.01316 0.01400 -3.13963 D22 -3.13157 -0.00013 0.00852 -0.00804 0.00048 -3.13108 D23 -0.01118 0.00006 0.01126 -0.00607 0.00520 -0.00598 D24 -1.97900 -0.00020 -0.03280 -0.03961 -0.07239 -2.05139 D25 0.14523 0.00013 -0.03617 -0.03319 -0.06938 0.07585 D26 2.17715 -0.00024 -0.03733 -0.03300 -0.07033 2.10683 D27 1.18313 -0.00038 -0.03547 -0.04148 -0.07694 1.10619 D28 -2.97583 -0.00005 -0.03884 -0.03507 -0.07393 -3.04975 D29 -0.94391 -0.00041 -0.04000 -0.03488 -0.07487 -1.01878 Item Value Threshold Converged? Maximum Force 0.002296 0.000450 NO RMS Force 0.000531 0.000300 NO Maximum Displacement 0.233179 0.001800 NO RMS Displacement 0.064515 0.001200 NO Predicted change in Energy=-1.046273D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070504 0.788237 0.256475 2 6 0 -0.112351 1.414347 -0.442657 3 6 0 -1.005280 2.179259 0.147786 4 6 0 -1.005280 -2.179259 0.147786 5 6 0 -0.112351 -1.414347 -0.442657 6 6 0 1.070504 -0.788237 0.256475 7 1 0 1.980686 1.136390 -0.220980 8 1 0 -0.198303 1.216821 -1.496480 9 1 0 -0.198303 -1.216821 -1.496480 10 1 0 1.095652 -1.135406 1.282279 11 1 0 1.980686 -1.136390 -0.220980 12 1 0 1.095652 1.135406 1.282279 13 1 0 -1.826248 2.611487 -0.391781 14 1 0 -0.956661 2.399713 1.198356 15 1 0 -0.956661 -2.399713 1.198356 16 1 0 -1.826248 -2.611487 -0.391781 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509949 0.000000 3 C 2.501127 1.315688 0.000000 4 C 3.623082 3.749660 4.358518 0.000000 5 C 2.596018 2.828694 3.749660 1.315688 0.000000 6 C 1.576474 2.596018 3.623082 2.501127 1.509949 7 H 1.085176 2.123018 3.184267 4.477222 3.306994 8 H 2.205993 1.075614 2.069084 3.858521 2.835662 9 H 2.950081 2.835662 3.858521 2.069084 1.075614 10 H 2.180208 3.306950 4.085094 2.605882 2.124262 11 H 2.181877 3.306994 4.477222 3.184267 2.123018 12 H 1.083251 2.124262 2.605882 4.085094 3.306950 13 H 3.483626 2.091214 1.073285 4.890436 4.375771 14 H 2.755610 2.092064 1.074552 4.698196 4.237079 15 H 3.893528 4.237079 4.698196 1.074552 2.092064 16 H 4.513262 4.375771 4.890436 1.073285 2.091214 6 7 8 9 10 6 C 0.000000 7 H 2.181877 0.000000 8 H 2.950081 2.526136 0.000000 9 H 2.205993 3.451449 2.433643 0.000000 10 H 1.083251 2.864285 3.863780 3.066341 0.000000 11 H 1.085176 2.272781 3.451449 2.526136 1.744441 12 H 2.180208 1.744441 3.066341 3.863780 2.270811 13 H 4.513262 4.086298 2.411568 4.304244 5.037776 14 H 3.893528 3.498358 3.039158 4.573463 4.088532 15 H 2.755610 4.811086 4.573463 3.039158 2.411950 16 H 3.483626 5.344952 4.304244 2.411568 3.676791 11 12 13 14 15 11 H 0.000000 12 H 2.864285 0.000000 13 H 5.344952 3.676791 0.000000 14 H 4.811086 2.411950 1.824710 0.000000 15 H 3.498358 4.088532 5.328869 4.799426 0.000000 16 H 4.086298 5.037776 5.222975 5.328869 1.824710 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.193599 1.090277 0.788237 2 6 0 -0.442727 -0.127517 1.414347 3 6 0 0.193599 -0.988351 2.179259 4 6 0 0.193599 -0.988351 -2.179259 5 6 0 -0.442727 -0.127517 -1.414347 6 6 0 0.193599 1.090277 -0.788237 7 1 0 -0.330795 1.974248 1.136390 8 1 0 -1.490613 -0.268455 1.216821 9 1 0 -1.490613 -0.268455 -1.216821 10 1 0 1.216685 1.169029 -1.135406 11 1 0 -0.330795 1.974248 -1.136390 12 1 0 1.216685 1.169029 1.135406 13 1 0 -0.302301 -1.836409 2.611487 14 1 0 1.240190 -0.884864 2.399713 15 1 0 1.240190 -0.884864 -2.399713 16 1 0 -0.302301 -1.836409 -2.611487 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6810040 2.2192058 1.7914202 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 218.7165861248 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.683000849 A.U. after 10 cycles Convg = 0.8145D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000024769 -0.000481510 -0.000059126 2 6 -0.000074215 0.000393013 0.000133705 3 6 -0.000270991 -0.000181712 0.000041214 4 6 -0.000270991 0.000181712 0.000041214 5 6 -0.000074215 -0.000393013 0.000133705 6 6 0.000024769 0.000481510 -0.000059126 7 1 0.000147431 0.000077903 0.000064267 8 1 0.000079105 0.000381088 0.000093299 9 1 0.000079105 -0.000381088 0.000093299 10 1 0.000026573 -0.000184215 -0.000196090 11 1 0.000147431 -0.000077903 0.000064267 12 1 0.000026573 0.000184215 -0.000196090 13 1 0.000047970 0.000154456 -0.000044337 14 1 0.000019358 0.000084329 -0.000032932 15 1 0.000019358 -0.000084329 -0.000032932 16 1 0.000047970 -0.000154456 -0.000044337 ------------------------------------------------------------------- Cartesian Forces: Max 0.000481510 RMS 0.000185278 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001616492 RMS 0.000364495 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -9.09D-05 DEPred=-1.05D-04 R= 8.69D-01 SS= 1.41D+00 RLast= 2.55D-01 DXNew= 1.6568D+00 7.6537D-01 Trust test= 8.69D-01 RLast= 2.55D-01 DXMaxT set to 9.85D-01 ITU= 1 1 1 1 1 -1 0 Eigenvalues --- 0.00230 0.00376 0.00642 0.01714 0.02417 Eigenvalues --- 0.03156 0.03226 0.03226 0.03867 0.03872 Eigenvalues --- 0.04312 0.05348 0.05846 0.09620 0.09853 Eigenvalues --- 0.13016 0.13062 0.15521 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16036 0.18058 0.21967 Eigenvalues --- 0.22000 0.22003 0.27059 0.31411 0.31807 Eigenvalues --- 0.35653 0.35706 0.35712 0.35788 0.36525 Eigenvalues --- 0.36586 0.36760 0.36775 0.36855 0.36876 Eigenvalues --- 0.63438 0.63556 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 RFO step: Lambda=-2.24793766D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78086 0.21914 Iteration 1 RMS(Cart)= 0.01762029 RMS(Int)= 0.00017329 Iteration 2 RMS(Cart)= 0.00020814 RMS(Int)= 0.00000246 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000246 ClnCor: largest displacement from symmetrization is 9.91D-09 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85339 0.00041 0.00003 0.00101 0.00103 2.85442 R2 2.97911 0.00061 0.00196 -0.00133 0.00064 2.97974 R3 2.05068 0.00012 -0.00004 0.00020 0.00016 2.05085 R4 2.04705 -0.00013 -0.00018 0.00008 -0.00010 2.04695 R5 2.48629 0.00016 0.00005 0.00010 0.00015 2.48644 R6 2.03262 -0.00017 -0.00006 -0.00018 -0.00024 2.03238 R7 2.02822 0.00005 0.00006 0.00001 0.00006 2.02828 R8 2.03061 -0.00001 0.00001 -0.00001 0.00001 2.03062 R9 2.48629 0.00016 0.00005 0.00010 0.00015 2.48644 R10 2.03061 -0.00001 0.00001 -0.00001 0.00001 2.03062 R11 2.02822 0.00005 0.00006 0.00001 0.00006 2.02828 R12 2.85339 0.00041 0.00003 0.00101 0.00103 2.85442 R13 2.03262 -0.00017 -0.00006 -0.00018 -0.00024 2.03238 R14 2.04705 -0.00013 -0.00018 0.00008 -0.00010 2.04695 R15 2.05068 0.00012 -0.00004 0.00020 0.00016 2.05085 A1 1.99836 0.00162 -0.00128 0.01021 0.00892 2.00729 A2 1.89684 -0.00044 0.00180 -0.00374 -0.00195 1.89489 A3 1.90049 -0.00063 0.00044 -0.00362 -0.00318 1.89732 A4 1.89740 -0.00038 -0.00001 -0.00132 -0.00134 1.89606 A5 1.89704 -0.00036 -0.00008 -0.00180 -0.00188 1.89516 A6 1.86958 0.00011 -0.00087 -0.00031 -0.00118 1.86839 A7 2.17116 0.00015 -0.00040 0.00156 0.00116 2.17232 A8 2.02649 0.00007 -0.00004 0.00044 0.00041 2.02690 A9 2.08542 -0.00022 0.00042 -0.00203 -0.00161 2.08381 A10 2.12663 0.00000 0.00034 -0.00084 -0.00049 2.12614 A11 2.12624 0.00004 -0.00014 0.00066 0.00052 2.12676 A12 2.03029 -0.00003 -0.00020 0.00018 -0.00002 2.03027 A13 2.12624 0.00004 -0.00014 0.00066 0.00052 2.12676 A14 2.12663 0.00000 0.00034 -0.00084 -0.00049 2.12614 A15 2.03029 -0.00003 -0.00020 0.00018 -0.00002 2.03027 A16 2.17116 0.00015 -0.00040 0.00156 0.00116 2.17232 A17 2.08542 -0.00022 0.00042 -0.00203 -0.00161 2.08381 A18 2.02649 0.00007 -0.00004 0.00044 0.00041 2.02690 A19 1.99836 0.00162 -0.00128 0.01021 0.00892 2.00729 A20 1.89704 -0.00036 -0.00008 -0.00180 -0.00188 1.89516 A21 1.89740 -0.00038 -0.00001 -0.00132 -0.00134 1.89606 A22 1.90049 -0.00063 0.00044 -0.00362 -0.00318 1.89732 A23 1.89684 -0.00044 0.00180 -0.00374 -0.00195 1.89489 A24 1.86958 0.00011 -0.00087 -0.00031 -0.00118 1.86839 D1 2.05139 -0.00006 -0.01586 -0.00467 -0.02054 2.03085 D2 -1.10619 -0.00021 -0.01686 -0.00683 -0.02370 -1.12989 D3 -2.10683 0.00022 -0.01541 -0.00223 -0.01764 -2.12447 D4 1.01878 0.00007 -0.01641 -0.00439 -0.02080 0.99798 D5 -0.07585 -0.00023 -0.01520 -0.00664 -0.02184 -0.09769 D6 3.04975 -0.00038 -0.01620 -0.00879 -0.02499 3.02476 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12912 -0.00002 0.00037 -0.00095 -0.00058 -2.12970 D9 2.12467 0.00025 0.00145 0.00112 0.00257 2.12724 D10 -2.12467 -0.00025 -0.00145 -0.00112 -0.00257 -2.12724 D11 2.02940 -0.00027 -0.00108 -0.00207 -0.00315 2.02625 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12912 0.00002 -0.00037 0.00095 0.00058 2.12970 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02940 0.00027 0.00108 0.00207 0.00315 -2.02625 D16 3.13108 -0.00021 0.00011 -0.00487 -0.00476 3.12632 D17 -0.01846 0.00000 0.00203 -0.00481 -0.00277 -0.02123 D18 0.00598 -0.00006 0.00114 -0.00266 -0.00153 0.00446 D19 3.13963 0.00015 0.00307 -0.00260 0.00046 3.14009 D20 0.01846 0.00000 -0.00203 0.00481 0.00277 0.02123 D21 -3.13963 -0.00015 -0.00307 0.00260 -0.00046 -3.14009 D22 -3.13108 0.00021 -0.00011 0.00487 0.00476 -3.12632 D23 -0.00598 0.00006 -0.00114 0.00266 0.00153 -0.00446 D24 -2.05139 0.00006 0.01586 0.00467 0.02054 -2.03085 D25 0.07585 0.00023 0.01520 0.00664 0.02184 0.09769 D26 2.10683 -0.00022 0.01541 0.00223 0.01764 2.12447 D27 1.10619 0.00021 0.01686 0.00683 0.02370 1.12989 D28 -3.04975 0.00038 0.01620 0.00879 0.02499 -3.02476 D29 -1.01878 -0.00007 0.01641 0.00439 0.02080 -0.99798 Item Value Threshold Converged? Maximum Force 0.001616 0.000450 NO RMS Force 0.000364 0.000300 NO Maximum Displacement 0.069922 0.001800 NO RMS Displacement 0.017591 0.001200 NO Predicted change in Energy=-3.766349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.069644 0.788406 0.251427 2 6 0 -0.109194 1.426984 -0.444387 3 6 0 -1.009034 2.178262 0.153208 4 6 0 -1.009034 -2.178262 0.153208 5 6 0 -0.109194 -1.426984 -0.444387 6 6 0 1.069644 -0.788406 0.251427 7 1 0 1.981253 1.135211 -0.224480 8 1 0 -0.185044 1.253823 -1.503129 9 1 0 -0.185044 -1.253823 -1.503129 10 1 0 1.096010 -1.133626 1.277804 11 1 0 1.981253 -1.135211 -0.224480 12 1 0 1.096010 1.133626 1.277804 13 1 0 -1.823499 2.622894 -0.386203 14 1 0 -0.972137 2.376054 1.208759 15 1 0 -0.972137 -2.376054 1.208759 16 1 0 -1.823499 -2.622894 -0.386203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510496 0.000000 3 C 2.502449 1.315770 0.000000 4 C 3.623764 3.763593 4.356525 0.000000 5 C 2.604183 2.853968 3.763593 1.315770 0.000000 6 C 1.576811 2.604183 3.623764 2.502449 1.510496 7 H 1.085261 2.122136 3.189423 4.479238 3.314087 8 H 2.206654 1.075487 2.068091 3.898925 2.883299 9 H 2.970421 2.883299 3.898925 2.068091 1.075487 10 H 2.179071 3.312881 4.082221 2.605224 2.122385 11 H 2.181243 3.314087 4.479238 3.189423 2.122136 12 H 1.083200 2.122385 2.605224 4.082221 3.312881 13 H 3.484565 2.091035 1.073319 4.899533 4.398152 14 H 2.757895 2.092438 1.074557 4.675185 4.235642 15 H 3.885764 4.235642 4.675185 1.074557 2.092438 16 H 4.518165 4.398152 4.899533 1.073319 2.091035 6 7 8 9 10 6 C 0.000000 7 H 2.181243 0.000000 8 H 2.970421 2.518304 0.000000 9 H 2.206654 3.469188 2.507645 0.000000 10 H 1.083200 2.861492 3.882602 3.064170 0.000000 11 H 1.085261 2.270422 3.469188 2.518304 1.743708 12 H 2.179071 1.743708 3.064170 3.882602 2.267251 13 H 4.518165 4.088458 2.409650 4.354422 5.040227 14 H 3.885764 3.509471 3.038628 4.598898 4.074292 15 H 2.757895 4.806836 4.598898 3.038628 2.413634 16 H 3.484565 5.350294 4.354422 2.409650 3.675646 11 12 13 14 15 11 H 0.000000 12 H 2.861492 0.000000 13 H 5.350294 3.675646 0.000000 14 H 4.806836 2.413634 1.824733 0.000000 15 H 3.509471 4.074292 5.315845 4.752109 0.000000 16 H 4.088458 5.040227 5.245788 5.315845 1.824733 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194432 1.088509 0.788406 2 6 0 -0.444968 -0.121857 1.426984 3 6 0 0.194432 -0.992488 2.178262 4 6 0 0.194432 -0.992488 -2.178262 5 6 0 -0.444968 -0.121857 -1.426984 6 6 0 0.194432 1.088509 -0.788406 7 1 0 -0.323971 1.976640 1.135211 8 1 0 -1.498950 -0.247593 1.253823 9 1 0 -1.498950 -0.247593 -1.253823 10 1 0 1.218421 1.163288 -1.133626 11 1 0 -0.323971 1.976640 -1.135211 12 1 0 1.218421 1.163288 1.133626 13 1 0 -0.305937 -1.831505 2.622894 14 1 0 1.247065 -0.905813 2.376054 15 1 0 1.247065 -0.905813 -2.376054 16 1 0 -0.305937 -1.831505 -2.622894 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6662350 2.2095194 1.7857990 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 218.4672278101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.683014630 A.U. after 10 cycles Convg = 0.6307D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000183804 0.000066592 0.000086050 2 6 -0.000136896 -0.000571368 -0.000113167 3 6 -0.000041764 -0.000164392 0.000127901 4 6 -0.000041764 0.000164392 0.000127901 5 6 -0.000136896 0.000571368 -0.000113167 6 6 -0.000183804 -0.000066592 0.000086050 7 1 0.000101075 0.000029945 0.000101486 8 1 0.000064563 -0.000074747 -0.000140875 9 1 0.000064563 0.000074747 -0.000140875 10 1 0.000139685 -0.000063878 -0.000041724 11 1 0.000101075 -0.000029945 0.000101486 12 1 0.000139685 0.000063878 -0.000041724 13 1 -0.000017347 0.000019355 0.000014284 14 1 0.000074488 0.000117374 -0.000033955 15 1 0.000074488 -0.000117374 -0.000033955 16 1 -0.000017347 -0.000019355 0.000014284 ------------------------------------------------------------------- Cartesian Forces: Max 0.000571368 RMS 0.000150895 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001390489 RMS 0.000300858 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.38D-05 DEPred=-3.77D-05 R= 3.66D-01 Trust test= 3.66D-01 RLast= 7.73D-02 DXMaxT set to 9.85D-01 ITU= 0 1 1 1 1 1 -1 0 Eigenvalues --- 0.00230 0.00365 0.00642 0.01713 0.02417 Eigenvalues --- 0.03226 0.03226 0.03272 0.03821 0.03884 Eigenvalues --- 0.04306 0.05338 0.05801 0.09700 0.09865 Eigenvalues --- 0.13068 0.13242 0.15986 0.15998 0.16000 Eigenvalues --- 0.16000 0.16002 0.16126 0.21077 0.22000 Eigenvalues --- 0.22012 0.22761 0.31102 0.31411 0.34843 Eigenvalues --- 0.35653 0.35706 0.35742 0.35815 0.36525 Eigenvalues --- 0.36760 0.36772 0.36855 0.36858 0.37864 Eigenvalues --- 0.63438 0.63529 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 RFO step: Lambda=-1.09345946D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57256 0.33989 0.08755 Iteration 1 RMS(Cart)= 0.00590755 RMS(Int)= 0.00001556 Iteration 2 RMS(Cart)= 0.00001793 RMS(Int)= 0.00000153 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000153 ClnCor: largest displacement from symmetrization is 7.87D-09 for atom 12. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85442 -0.00017 -0.00043 0.00014 -0.00029 2.85413 R2 2.97974 -0.00051 0.00051 -0.00087 -0.00036 2.97938 R3 2.05085 0.00005 -0.00008 0.00022 0.00014 2.05098 R4 2.04695 -0.00002 -0.00003 -0.00009 -0.00012 2.04684 R5 2.48644 0.00002 -0.00004 0.00008 0.00003 2.48648 R6 2.03238 0.00015 0.00008 0.00010 0.00018 2.03255 R7 2.02828 0.00001 0.00000 0.00005 0.00005 2.02833 R8 2.03062 -0.00001 0.00000 -0.00002 -0.00002 2.03060 R9 2.48644 0.00002 -0.00004 0.00008 0.00003 2.48648 R10 2.03062 -0.00001 0.00000 -0.00002 -0.00002 2.03060 R11 2.02828 0.00001 0.00000 0.00005 0.00005 2.02833 R12 2.85442 -0.00017 -0.00043 0.00014 -0.00029 2.85413 R13 2.03238 0.00015 0.00008 0.00010 0.00018 2.03255 R14 2.04695 -0.00002 -0.00003 -0.00009 -0.00012 2.04684 R15 2.05085 0.00005 -0.00008 0.00022 0.00014 2.05098 A1 2.00729 -0.00139 -0.00433 0.00016 -0.00417 2.00312 A2 1.89489 0.00047 0.00155 -0.00010 0.00146 1.89635 A3 1.89732 0.00044 0.00153 -0.00039 0.00114 1.89846 A4 1.89606 0.00033 0.00057 0.00014 0.00070 1.89676 A5 1.89516 0.00046 0.00077 0.00085 0.00162 1.89678 A6 1.86839 -0.00026 0.00016 -0.00074 -0.00058 1.86782 A7 2.17232 -0.00014 -0.00065 0.00009 -0.00057 2.17175 A8 2.02690 -0.00002 -0.00019 0.00002 -0.00016 2.02674 A9 2.08381 0.00016 0.00086 -0.00012 0.00073 2.08454 A10 2.12614 0.00003 0.00035 -0.00003 0.00031 2.12645 A11 2.12676 -0.00001 -0.00028 0.00011 -0.00017 2.12660 A12 2.03027 -0.00002 -0.00007 -0.00006 -0.00014 2.03014 A13 2.12676 -0.00001 -0.00028 0.00011 -0.00017 2.12660 A14 2.12614 0.00003 0.00035 -0.00003 0.00031 2.12645 A15 2.03027 -0.00002 -0.00007 -0.00006 -0.00014 2.03014 A16 2.17232 -0.00014 -0.00065 0.00009 -0.00057 2.17175 A17 2.08381 0.00016 0.00086 -0.00012 0.00073 2.08454 A18 2.02690 -0.00002 -0.00019 0.00002 -0.00016 2.02674 A19 2.00729 -0.00139 -0.00433 0.00016 -0.00417 2.00312 A20 1.89516 0.00046 0.00077 0.00085 0.00162 1.89678 A21 1.89606 0.00033 0.00057 0.00014 0.00070 1.89676 A22 1.89732 0.00044 0.00153 -0.00039 0.00114 1.89846 A23 1.89489 0.00047 0.00155 -0.00010 0.00146 1.89635 A24 1.86839 -0.00026 0.00016 -0.00074 -0.00058 1.86782 D1 2.03085 0.00007 0.00244 0.00178 0.00422 2.03507 D2 -1.12989 0.00009 0.00339 0.00107 0.00446 -1.12542 D3 -2.12447 -0.00009 0.00138 0.00200 0.00338 -2.12109 D4 0.99798 -0.00008 0.00233 0.00129 0.00363 1.00161 D5 -0.09769 0.00010 0.00326 0.00086 0.00411 -0.09357 D6 3.02476 0.00011 0.00421 0.00015 0.00436 3.02912 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12970 0.00004 0.00039 -0.00025 0.00015 -2.12955 D9 2.12724 -0.00009 -0.00052 0.00009 -0.00043 2.12681 D10 -2.12724 0.00009 0.00052 -0.00009 0.00043 -2.12681 D11 2.02625 0.00013 0.00092 -0.00034 0.00058 2.02682 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12970 -0.00004 -0.00039 0.00025 -0.00015 2.12955 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02625 -0.00013 -0.00092 0.00034 -0.00058 -2.02682 D16 3.12632 0.00000 0.00208 -0.00170 0.00038 3.12670 D17 -0.02123 0.00013 0.00200 0.00131 0.00330 -0.01793 D18 0.00446 -0.00001 0.00111 -0.00097 0.00014 0.00459 D19 3.14009 0.00012 0.00103 0.00203 0.00306 -3.14003 D20 0.02123 -0.00013 -0.00200 -0.00131 -0.00330 0.01793 D21 -3.14009 -0.00012 -0.00103 -0.00203 -0.00306 3.14003 D22 -3.12632 0.00000 -0.00208 0.00170 -0.00038 -3.12670 D23 -0.00446 0.00001 -0.00111 0.00097 -0.00014 -0.00459 D24 -2.03085 -0.00007 -0.00244 -0.00178 -0.00422 -2.03507 D25 0.09769 -0.00010 -0.00326 -0.00086 -0.00411 0.09357 D26 2.12447 0.00009 -0.00138 -0.00200 -0.00338 2.12109 D27 1.12989 -0.00009 -0.00339 -0.00107 -0.00446 1.12542 D28 -3.02476 -0.00011 -0.00421 -0.00015 -0.00436 -3.02912 D29 -0.99798 0.00008 -0.00233 -0.00129 -0.00363 -1.00161 Item Value Threshold Converged? Maximum Force 0.001390 0.000450 NO RMS Force 0.000301 0.000300 NO Maximum Displacement 0.022727 0.001800 NO RMS Displacement 0.005912 0.001200 NO Predicted change in Energy=-1.040448D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071009 0.788310 0.252985 2 6 0 -0.110071 1.421117 -0.443966 3 6 0 -1.009671 2.174071 0.151914 4 6 0 -1.009671 -2.174071 0.151914 5 6 0 -0.110071 -1.421117 -0.443966 6 6 0 1.071009 -0.788310 0.252985 7 1 0 1.982203 1.135862 -0.223338 8 1 0 -0.187623 1.241796 -1.501654 9 1 0 -0.187623 -1.241796 -1.501654 10 1 0 1.097326 -1.135178 1.278744 11 1 0 1.982203 -1.135862 -0.223338 12 1 0 1.097326 1.135178 1.278744 13 1 0 -1.826406 2.614572 -0.387505 14 1 0 -0.968768 2.379645 1.205820 15 1 0 -0.968768 -2.379645 1.205820 16 1 0 -1.826406 -2.614572 -0.387505 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510342 0.000000 3 C 2.501955 1.315787 0.000000 4 C 3.621484 3.753629 4.348143 0.000000 5 C 2.600434 2.842233 3.753629 1.315787 0.000000 6 C 1.576620 2.600434 3.621484 2.501955 1.510342 7 H 1.085334 2.123124 3.189044 4.477475 3.311257 8 H 2.206482 1.075581 2.068620 3.883066 2.866325 9 H 2.963822 2.866325 3.883066 2.068620 1.075581 10 H 2.180064 3.310616 4.081705 2.605472 2.123040 11 H 2.181650 3.311257 4.477475 3.189044 2.123124 12 H 1.083139 2.123040 2.605472 4.081705 3.310616 13 H 3.484318 2.091251 1.073345 4.887652 4.385861 14 H 2.756978 2.092350 1.074547 4.674261 4.231423 15 H 3.886453 4.231423 4.674261 1.074547 2.092350 16 H 4.514958 4.385861 4.887652 1.073345 2.091251 6 7 8 9 10 6 C 0.000000 7 H 2.181650 0.000000 8 H 2.963822 2.520606 0.000000 9 H 2.206482 3.463450 2.483592 0.000000 10 H 1.083139 2.863019 3.877075 3.064812 0.000000 11 H 1.085334 2.271723 3.463450 2.520606 1.743347 12 H 2.180064 1.743347 3.064812 3.877075 2.270356 13 H 4.514958 4.088892 2.410696 4.335726 5.038375 14 H 3.886453 3.506810 3.038964 4.588620 4.077749 15 H 2.756978 4.807234 4.588620 3.038964 2.413039 16 H 3.484318 5.347729 4.335726 2.410696 3.676031 11 12 13 14 15 11 H 0.000000 12 H 2.863019 0.000000 13 H 5.347729 3.676031 0.000000 14 H 4.807234 2.413039 1.824669 0.000000 15 H 3.506810 4.077749 5.311914 4.759289 0.000000 16 H 4.088892 5.038375 5.229145 5.311914 1.824669 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194332 1.090229 0.788310 2 6 0 -0.444494 -0.123275 1.421117 3 6 0 0.194332 -0.992905 2.174071 4 6 0 0.194332 -0.992905 -2.174071 5 6 0 -0.444494 -0.123275 -1.421117 6 6 0 0.194332 1.090229 -0.788310 7 1 0 -0.325640 1.977239 1.135862 8 1 0 -1.497173 -0.252053 1.241796 9 1 0 -1.497173 -0.252053 -1.241796 10 1 0 1.217606 1.166284 -1.135178 11 1 0 -0.325640 1.977239 -1.135862 12 1 0 1.217606 1.166284 1.135178 13 1 0 -0.304825 -1.834849 2.614572 14 1 0 1.245012 -0.900915 2.379645 15 1 0 1.245012 -0.900915 -2.379645 16 1 0 -0.304825 -1.834849 -2.614572 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6591177 2.2190928 1.7908218 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 218.6014157878 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.683025405 A.U. after 9 cycles Convg = 0.5245D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000011592 -0.000079639 0.000006645 2 6 -0.000048471 -0.000047705 -0.000018971 3 6 0.000058028 0.000052046 -0.000012737 4 6 0.000058028 -0.000052046 -0.000012737 5 6 -0.000048471 0.000047705 -0.000018971 6 6 -0.000011592 0.000079639 0.000006645 7 1 0.000003182 0.000016659 0.000008388 8 1 0.000005094 0.000007266 -0.000002766 9 1 0.000005094 -0.000007266 -0.000002766 10 1 0.000024741 -0.000012885 0.000012015 11 1 0.000003182 -0.000016659 0.000008388 12 1 0.000024741 0.000012885 0.000012015 13 1 -0.000015697 -0.000022848 0.000008006 14 1 -0.000015285 -0.000016963 -0.000000580 15 1 -0.000015285 0.000016963 -0.000000580 16 1 -0.000015697 0.000022848 0.000008006 ------------------------------------------------------------------- Cartesian Forces: Max 0.000079639 RMS 0.000029201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000078298 RMS 0.000020611 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.08D-05 DEPred=-1.04D-05 R= 1.04D+00 SS= 1.41D+00 RLast= 1.70D-02 DXNew= 1.6568D+00 5.1035D-02 Trust test= 1.04D+00 RLast= 1.70D-02 DXMaxT set to 9.85D-01 ITU= 1 0 1 1 1 1 1 -1 0 Eigenvalues --- 0.00230 0.00390 0.00642 0.01714 0.02444 Eigenvalues --- 0.03226 0.03226 0.03257 0.03842 0.04122 Eigenvalues --- 0.04329 0.05340 0.05739 0.09666 0.09742 Eigenvalues --- 0.13045 0.13296 0.15986 0.15995 0.15998 Eigenvalues --- 0.16000 0.16000 0.16115 0.21223 0.22000 Eigenvalues --- 0.22005 0.22829 0.30452 0.31411 0.34269 Eigenvalues --- 0.35653 0.35698 0.35706 0.35804 0.36525 Eigenvalues --- 0.36760 0.36767 0.36855 0.36857 0.37348 Eigenvalues --- 0.63438 0.63608 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 RFO step: Lambda=-6.70102794D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85976 0.06232 0.06026 0.01766 Iteration 1 RMS(Cart)= 0.00053506 RMS(Int)= 0.00000024 Iteration 2 RMS(Cart)= 0.00000012 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 8.07D-10 for atom 11. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85413 0.00001 -0.00004 0.00009 0.00005 2.85419 R2 2.97938 -0.00008 0.00016 -0.00034 -0.00018 2.97920 R3 2.05098 0.00000 -0.00003 0.00005 0.00001 2.05100 R4 2.04684 0.00002 0.00001 0.00002 0.00003 2.04687 R5 2.48648 -0.00001 -0.00001 0.00000 -0.00001 2.48646 R6 2.03255 0.00000 -0.00001 0.00001 0.00000 2.03255 R7 2.02833 0.00000 -0.00001 0.00001 0.00000 2.02833 R8 2.03060 0.00000 0.00000 -0.00001 -0.00001 2.03059 R9 2.48648 -0.00001 -0.00001 0.00000 -0.00001 2.48646 R10 2.03060 0.00000 0.00000 -0.00001 -0.00001 2.03059 R11 2.02833 0.00000 -0.00001 0.00001 0.00000 2.02833 R12 2.85413 0.00001 -0.00004 0.00009 0.00005 2.85419 R13 2.03255 0.00000 -0.00001 0.00001 0.00000 2.03255 R14 2.04684 0.00002 0.00001 0.00002 0.00003 2.04687 R15 2.05098 0.00000 -0.00003 0.00005 0.00001 2.05100 A1 2.00312 -0.00007 -0.00021 0.00000 -0.00021 2.00291 A2 1.89635 0.00001 0.00009 -0.00007 0.00002 1.89637 A3 1.89846 0.00003 0.00012 0.00002 0.00014 1.89860 A4 1.89676 0.00003 0.00000 0.00010 0.00010 1.89687 A5 1.89678 0.00002 -0.00009 0.00020 0.00011 1.89689 A6 1.86782 -0.00002 0.00010 -0.00027 -0.00016 1.86766 A7 2.17175 -0.00001 -0.00004 0.00001 -0.00003 2.17172 A8 2.02674 0.00000 -0.00001 0.00002 0.00001 2.02674 A9 2.08454 0.00000 0.00006 -0.00003 0.00002 2.08457 A10 2.12645 0.00000 0.00002 0.00000 0.00002 2.12647 A11 2.12660 0.00000 -0.00003 0.00003 0.00000 2.12660 A12 2.03014 0.00000 0.00000 -0.00003 -0.00003 2.03011 A13 2.12660 0.00000 -0.00003 0.00003 0.00000 2.12660 A14 2.12645 0.00000 0.00002 0.00000 0.00002 2.12647 A15 2.03014 0.00000 0.00000 -0.00003 -0.00003 2.03011 A16 2.17175 -0.00001 -0.00004 0.00001 -0.00003 2.17172 A17 2.08454 0.00000 0.00006 -0.00003 0.00002 2.08457 A18 2.02674 0.00000 -0.00001 0.00002 0.00001 2.02674 A19 2.00312 -0.00007 -0.00021 0.00000 -0.00021 2.00291 A20 1.89678 0.00002 -0.00009 0.00020 0.00011 1.89689 A21 1.89676 0.00003 0.00000 0.00010 0.00010 1.89687 A22 1.89846 0.00003 0.00012 0.00002 0.00014 1.89860 A23 1.89635 0.00001 0.00009 -0.00007 0.00002 1.89637 A24 1.86782 -0.00002 0.00010 -0.00027 -0.00016 1.86766 D1 2.03507 0.00000 -0.00027 0.00021 -0.00006 2.03501 D2 -1.12542 0.00000 -0.00014 -0.00017 -0.00031 -1.12573 D3 -2.12109 0.00000 -0.00034 0.00029 -0.00005 -2.12114 D4 1.00161 0.00000 -0.00021 -0.00009 -0.00030 1.00130 D5 -0.09357 0.00000 -0.00010 -0.00006 -0.00016 -0.09373 D6 3.02912 0.00000 0.00003 -0.00044 -0.00041 3.02871 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12955 -0.00001 0.00005 -0.00017 -0.00012 -2.12967 D9 2.12681 -0.00001 -0.00002 -0.00002 -0.00004 2.12677 D10 -2.12681 0.00001 0.00002 0.00002 0.00004 -2.12677 D11 2.02682 0.00000 0.00008 -0.00016 -0.00008 2.02675 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12955 0.00001 -0.00005 0.00017 0.00012 2.12967 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02682 0.00000 -0.00008 0.00016 0.00008 -2.02675 D16 3.12670 0.00002 0.00033 0.00017 0.00050 3.12720 D17 -0.01793 -0.00002 -0.00008 -0.00046 -0.00055 -0.01847 D18 0.00459 0.00003 0.00019 0.00057 0.00076 0.00535 D19 -3.14003 -0.00002 -0.00022 -0.00007 -0.00029 -3.14032 D20 0.01793 0.00002 0.00008 0.00046 0.00055 0.01847 D21 3.14003 0.00002 0.00022 0.00007 0.00029 3.14032 D22 -3.12670 -0.00002 -0.00033 -0.00017 -0.00050 -3.12720 D23 -0.00459 -0.00003 -0.00019 -0.00057 -0.00076 -0.00535 D24 -2.03507 0.00000 0.00027 -0.00021 0.00006 -2.03501 D25 0.09357 0.00000 0.00010 0.00006 0.00016 0.09373 D26 2.12109 0.00000 0.00034 -0.00029 0.00005 2.12114 D27 1.12542 0.00000 0.00014 0.00017 0.00031 1.12573 D28 -3.02912 0.00000 -0.00003 0.00044 0.00041 -3.02871 D29 -1.00161 0.00000 0.00021 0.00009 0.00030 -1.00130 Item Value Threshold Converged? Maximum Force 0.000078 0.000450 YES RMS Force 0.000021 0.000300 YES Maximum Displacement 0.001945 0.001800 NO RMS Displacement 0.000535 0.001200 YES Predicted change in Energy=-1.015517D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071204 0.788263 0.253008 2 6 0 -0.110031 1.420792 -0.443990 3 6 0 -1.009759 2.173589 0.151881 4 6 0 -1.009759 -2.173589 0.151881 5 6 0 -0.110031 -1.420792 -0.443990 6 6 0 1.071204 -0.788263 0.253008 7 1 0 1.982340 1.135922 -0.223364 8 1 0 -0.187422 1.241592 -1.501708 9 1 0 -0.187422 -1.241592 -1.501708 10 1 0 1.097671 -1.135247 1.278742 11 1 0 1.982340 -1.135922 -0.223364 12 1 0 1.097671 1.135247 1.278742 13 1 0 -1.826858 2.613543 -0.387431 14 1 0 -0.969147 2.378814 1.205860 15 1 0 -0.969147 -2.378814 1.205860 16 1 0 -1.826858 -2.613543 -0.387431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510370 0.000000 3 C 2.501952 1.315780 0.000000 4 C 3.621215 3.752885 4.347178 0.000000 5 C 2.600201 2.841584 3.752885 1.315780 0.000000 6 C 1.576525 2.600201 3.621215 2.501952 1.510370 7 H 1.085341 2.123168 3.189078 4.477313 3.311114 8 H 2.206508 1.075578 2.068626 3.882533 2.865842 9 H 2.963694 2.865842 3.882533 2.068626 1.075578 10 H 2.180073 3.310542 4.081602 2.605615 2.123178 11 H 2.181647 3.311114 4.477313 3.189078 2.123168 12 H 1.083157 2.123178 2.605615 4.081602 3.310542 13 H 3.484333 2.091256 1.073345 4.886220 4.384810 14 H 2.756957 2.092342 1.074541 4.672996 4.230496 15 H 3.886044 4.230496 4.672996 1.074541 2.092342 16 H 4.514556 4.384810 4.886220 1.073345 2.091256 6 7 8 9 10 6 C 0.000000 7 H 2.181647 0.000000 8 H 2.963694 2.520555 0.000000 9 H 2.206508 3.463323 2.483185 0.000000 10 H 1.083157 2.863070 3.877078 3.064910 0.000000 11 H 1.085341 2.271844 3.463323 2.520555 1.743262 12 H 2.180073 1.743262 3.064910 3.877078 2.270494 13 H 4.514556 4.089043 2.410729 4.334909 5.038098 14 H 3.886044 3.506956 3.038963 4.587959 4.077459 15 H 2.756957 4.807008 4.587959 3.038963 2.413194 16 H 3.484333 5.347467 4.334909 2.410729 3.676189 11 12 13 14 15 11 H 0.000000 12 H 2.863070 0.000000 13 H 5.347467 3.676189 0.000000 14 H 4.807008 2.413194 1.824649 0.000000 15 H 3.506956 4.077459 5.310168 4.757629 0.000000 16 H 4.089043 5.038098 5.227086 5.310168 1.824649 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194333 1.090397 0.788263 2 6 0 -0.444509 -0.123277 1.420792 3 6 0 0.194333 -0.993022 2.173589 4 6 0 0.194333 -0.993022 -2.173589 5 6 0 -0.444509 -0.123277 -1.420792 6 6 0 0.194333 1.090397 -0.788263 7 1 0 -0.325704 1.977337 1.135922 8 1 0 -1.497223 -0.251917 1.241592 9 1 0 -1.497223 -0.251917 -1.241592 10 1 0 1.217572 1.166621 -1.135247 11 1 0 -0.325704 1.977337 -1.135922 12 1 0 1.217572 1.166621 1.135247 13 1 0 -0.304683 -1.835336 2.613543 14 1 0 1.245098 -0.901298 2.378814 15 1 0 1.245098 -0.901298 -2.378814 16 1 0 -0.304683 -1.835336 -2.613543 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6576963 2.2199949 1.7912791 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted basis functions of A' symmetry. There are 37 symmetry adapted basis functions of A" symmetry. Integral buffers will be 262144 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 218.6108100622 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 50 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 37 37 NBsUse= 74 1.00D-06 NBFU= 37 37 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=4687257. SCF Done: E(RHF) = -231.683025493 A.U. after 7 cycles Convg = 0.6597D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 0.000002052 -0.000041008 0.000002405 2 6 -0.000004453 0.000008462 -0.000003231 3 6 -0.000001925 -0.000014756 0.000002445 4 6 -0.000001925 0.000014756 0.000002445 5 6 -0.000004453 -0.000008462 -0.000003231 6 6 0.000002052 0.000041008 0.000002405 7 1 -0.000001703 0.000008225 -0.000001847 8 1 0.000001017 -0.000001000 -0.000000043 9 1 0.000001017 0.000001000 -0.000000043 10 1 0.000000603 -0.000006895 0.000002415 11 1 -0.000001703 -0.000008225 -0.000001847 12 1 0.000000603 0.000006895 0.000002415 13 1 0.000003068 0.000003755 -0.000000828 14 1 0.000001341 0.000004085 -0.000001316 15 1 0.000001341 -0.000004085 -0.000001316 16 1 0.000003068 -0.000003755 -0.000000828 ------------------------------------------------------------------- Cartesian Forces: Max 0.000041008 RMS 0.000009564 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000025343 RMS 0.000004459 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 5 6 7 8 9 10 DE= -8.72D-08 DEPred=-1.02D-07 R= 8.59D-01 Trust test= 8.59D-01 RLast= 1.87D-03 DXMaxT set to 9.85D-01 ITU= 0 1 0 1 1 1 1 1 -1 0 Eigenvalues --- 0.00230 0.00389 0.00642 0.01714 0.02509 Eigenvalues --- 0.03226 0.03226 0.03312 0.03843 0.04269 Eigenvalues --- 0.05128 0.05340 0.05687 0.09374 0.09664 Eigenvalues --- 0.13044 0.13269 0.15977 0.15998 0.16000 Eigenvalues --- 0.16000 0.16011 0.16091 0.21258 0.22000 Eigenvalues --- 0.22005 0.22847 0.29664 0.31411 0.33571 Eigenvalues --- 0.35619 0.35653 0.35706 0.35767 0.36525 Eigenvalues --- 0.36760 0.36765 0.36855 0.36861 0.37146 Eigenvalues --- 0.63438 0.63503 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-3.46909775D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.04557 0.01016 -0.03334 -0.01754 -0.00485 Iteration 1 RMS(Cart)= 0.00004952 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000007 ClnCor: largest displacement from symmetrization is 2.79D-08 for atom 9. Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.85419 0.00000 0.00001 0.00001 0.00002 2.85420 R2 2.97920 -0.00003 -0.00006 -0.00007 -0.00013 2.97907 R3 2.05100 0.00000 0.00001 0.00000 0.00001 2.05101 R4 2.04687 0.00000 0.00000 0.00002 0.00002 2.04689 R5 2.48646 -0.00001 0.00000 -0.00001 -0.00001 2.48645 R6 2.03255 0.00000 0.00001 -0.00001 0.00000 2.03255 R7 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R8 2.03059 0.00000 0.00000 0.00000 0.00000 2.03059 R9 2.48646 -0.00001 0.00000 -0.00001 -0.00001 2.48645 R10 2.03059 0.00000 0.00000 0.00000 0.00000 2.03059 R11 2.02833 0.00000 0.00000 0.00000 0.00000 2.02833 R12 2.85419 0.00000 0.00001 0.00001 0.00002 2.85420 R13 2.03255 0.00000 0.00001 -0.00001 0.00000 2.03255 R14 2.04687 0.00000 0.00000 0.00002 0.00002 2.04689 R15 2.05100 0.00000 0.00001 0.00000 0.00001 2.05101 A1 2.00291 -0.00001 -0.00001 -0.00001 -0.00002 2.00289 A2 1.89637 0.00000 0.00000 -0.00007 -0.00007 1.89631 A3 1.89860 0.00000 -0.00001 -0.00001 -0.00002 1.89858 A4 1.89687 0.00001 0.00001 0.00006 0.00007 1.89694 A5 1.89689 0.00001 0.00006 0.00001 0.00007 1.89696 A6 1.86766 0.00000 -0.00005 0.00001 -0.00003 1.86762 A7 2.17172 0.00000 0.00000 0.00000 0.00000 2.17172 A8 2.02674 0.00000 0.00000 -0.00001 -0.00001 2.02673 A9 2.08457 0.00000 0.00000 0.00001 0.00001 2.08458 A10 2.12647 0.00000 0.00000 -0.00001 -0.00001 2.12646 A11 2.12660 0.00000 0.00001 0.00001 0.00001 2.12661 A12 2.03011 0.00000 0.00000 0.00000 -0.00001 2.03010 A13 2.12660 0.00000 0.00001 0.00001 0.00001 2.12661 A14 2.12647 0.00000 0.00000 -0.00001 -0.00001 2.12646 A15 2.03011 0.00000 0.00000 0.00000 -0.00001 2.03010 A16 2.17172 0.00000 0.00000 0.00000 0.00000 2.17172 A17 2.08457 0.00000 0.00000 0.00001 0.00001 2.08458 A18 2.02674 0.00000 0.00000 -0.00001 -0.00001 2.02673 A19 2.00291 -0.00001 -0.00001 -0.00001 -0.00002 2.00289 A20 1.89689 0.00001 0.00006 0.00001 0.00007 1.89696 A21 1.89687 0.00001 0.00001 0.00006 0.00007 1.89694 A22 1.89860 0.00000 -0.00001 -0.00001 -0.00002 1.89858 A23 1.89637 0.00000 0.00000 -0.00007 -0.00007 1.89631 A24 1.86766 0.00000 -0.00005 0.00001 -0.00003 1.86762 D1 2.03501 0.00000 0.00012 -0.00011 0.00001 2.03502 D2 -1.12573 0.00000 0.00008 -0.00007 0.00001 -1.12573 D3 -2.12114 0.00000 0.00013 -0.00009 0.00004 -2.12110 D4 1.00130 0.00000 0.00009 -0.00005 0.00003 1.00134 D5 -0.09373 0.00000 0.00007 -0.00012 -0.00005 -0.09378 D6 3.02871 0.00000 0.00002 -0.00007 -0.00005 3.02866 D7 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D8 -2.12967 0.00000 -0.00002 0.00001 -0.00001 -2.12968 D9 2.12677 0.00000 0.00000 -0.00005 -0.00005 2.12672 D10 -2.12677 0.00000 0.00000 0.00005 0.00005 -2.12672 D11 2.02675 0.00000 -0.00002 0.00005 0.00004 2.02678 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D13 2.12967 0.00000 0.00002 -0.00001 0.00001 2.12968 D14 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D15 -2.02675 0.00000 0.00002 -0.00005 -0.00004 -2.02678 D16 3.12720 0.00000 -0.00007 -0.00002 -0.00009 3.12711 D17 -0.01847 0.00000 0.00005 0.00002 0.00007 -0.01841 D18 0.00535 0.00000 -0.00002 -0.00007 -0.00009 0.00526 D19 -3.14032 0.00000 0.00010 -0.00003 0.00007 -3.14025 D20 0.01847 0.00000 -0.00005 -0.00002 -0.00007 0.01841 D21 3.14032 0.00000 -0.00010 0.00003 -0.00007 3.14025 D22 -3.12720 0.00000 0.00007 0.00002 0.00009 -3.12711 D23 -0.00535 0.00000 0.00002 0.00007 0.00009 -0.00526 D24 -2.03501 0.00000 -0.00012 0.00011 -0.00001 -2.03502 D25 0.09373 0.00000 -0.00007 0.00012 0.00005 0.09378 D26 2.12114 0.00000 -0.00013 0.00009 -0.00004 2.12110 D27 1.12573 0.00000 -0.00008 0.00007 -0.00001 1.12573 D28 -3.02871 0.00000 -0.00002 0.00007 0.00005 -3.02866 D29 -1.00130 0.00000 -0.00009 0.00005 -0.00003 -1.00134 Item Value Threshold Converged? Maximum Force 0.000025 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000153 0.001800 YES RMS Displacement 0.000050 0.001200 YES Predicted change in Energy=-5.049998D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5104 -DE/DX = 0.0 ! ! R2 R(1,6) 1.5765 -DE/DX = 0.0 ! ! R3 R(1,7) 1.0853 -DE/DX = 0.0 ! ! R4 R(1,12) 1.0832 -DE/DX = 0.0 ! ! R5 R(2,3) 1.3158 -DE/DX = 0.0 ! ! R6 R(2,8) 1.0756 -DE/DX = 0.0 ! ! R7 R(3,13) 1.0733 -DE/DX = 0.0 ! ! R8 R(3,14) 1.0745 -DE/DX = 0.0 ! ! R9 R(4,5) 1.3158 -DE/DX = 0.0 ! ! R10 R(4,15) 1.0745 -DE/DX = 0.0 ! ! R11 R(4,16) 1.0733 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5104 -DE/DX = 0.0 ! ! R13 R(5,9) 1.0756 -DE/DX = 0.0 ! ! R14 R(6,10) 1.0832 -DE/DX = 0.0 ! ! R15 R(6,11) 1.0853 -DE/DX = 0.0 ! ! A1 A(2,1,6) 114.7583 -DE/DX = 0.0 ! ! A2 A(2,1,7) 108.6542 -DE/DX = 0.0 ! ! A3 A(2,1,12) 108.7817 -DE/DX = 0.0 ! ! A4 A(6,1,7) 108.6824 -DE/DX = 0.0 ! ! A5 A(6,1,12) 108.6838 -DE/DX = 0.0 ! ! A6 A(7,1,12) 107.0088 -DE/DX = 0.0 ! ! A7 A(1,2,3) 124.4303 -DE/DX = 0.0 ! ! A8 A(1,2,8) 116.1238 -DE/DX = 0.0 ! ! A9 A(3,2,8) 119.437 -DE/DX = 0.0 ! ! A10 A(2,3,13) 121.8377 -DE/DX = 0.0 ! ! A11 A(2,3,14) 121.8452 -DE/DX = 0.0 ! ! A12 A(13,3,14) 116.3167 -DE/DX = 0.0 ! ! A13 A(5,4,15) 121.8452 -DE/DX = 0.0 ! ! A14 A(5,4,16) 121.8377 -DE/DX = 0.0 ! ! A15 A(15,4,16) 116.3167 -DE/DX = 0.0 ! ! A16 A(4,5,6) 124.4303 -DE/DX = 0.0 ! ! A17 A(4,5,9) 119.437 -DE/DX = 0.0 ! ! A18 A(6,5,9) 116.1238 -DE/DX = 0.0 ! ! A19 A(1,6,5) 114.7583 -DE/DX = 0.0 ! ! A20 A(1,6,10) 108.6838 -DE/DX = 0.0 ! ! A21 A(1,6,11) 108.6824 -DE/DX = 0.0 ! ! A22 A(5,6,10) 108.7817 -DE/DX = 0.0 ! ! A23 A(5,6,11) 108.6542 -DE/DX = 0.0 ! ! A24 A(10,6,11) 107.0088 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 116.5976 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -64.4997 -DE/DX = 0.0 ! ! D3 D(7,1,2,3) -121.5323 -DE/DX = 0.0 ! ! D4 D(7,1,2,8) 57.3704 -DE/DX = 0.0 ! ! D5 D(12,1,2,3) -5.3705 -DE/DX = 0.0 ! ! D6 D(12,1,2,8) 173.5322 -DE/DX = 0.0 ! ! D7 D(2,1,6,5) 0.0 -DE/DX = 0.0 ! ! D8 D(2,1,6,10) -122.0212 -DE/DX = 0.0 ! ! D9 D(2,1,6,11) 121.8548 -DE/DX = 0.0 ! ! D10 D(7,1,6,5) -121.8548 -DE/DX = 0.0 ! ! D11 D(7,1,6,10) 116.124 -DE/DX = 0.0 ! ! D12 D(7,1,6,11) 0.0 -DE/DX = 0.0 ! ! D13 D(12,1,6,5) 122.0212 -DE/DX = 0.0 ! ! D14 D(12,1,6,10) 0.0 -DE/DX = 0.0 ! ! D15 D(12,1,6,11) -116.124 -DE/DX = 0.0 ! ! D16 D(1,2,3,13) 179.1753 -DE/DX = 0.0 ! ! D17 D(1,2,3,14) -1.0585 -DE/DX = 0.0 ! ! D18 D(8,2,3,13) 0.3066 -DE/DX = 0.0 ! ! D19 D(8,2,3,14) -179.9271 -DE/DX = 0.0 ! ! D20 D(15,4,5,6) 1.0585 -DE/DX = 0.0 ! ! D21 D(15,4,5,9) 179.9271 -DE/DX = 0.0 ! ! D22 D(16,4,5,6) -179.1753 -DE/DX = 0.0 ! ! D23 D(16,4,5,9) -0.3066 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) -116.5976 -DE/DX = 0.0 ! ! D25 D(4,5,6,10) 5.3705 -DE/DX = 0.0 ! ! D26 D(4,5,6,11) 121.5323 -DE/DX = 0.0 ! ! D27 D(9,5,6,1) 64.4997 -DE/DX = 0.0 ! ! D28 D(9,5,6,10) -173.5322 -DE/DX = 0.0 ! ! D29 D(9,5,6,11) -57.3704 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071204 0.788263 0.253008 2 6 0 -0.110031 1.420792 -0.443990 3 6 0 -1.009759 2.173589 0.151881 4 6 0 -1.009759 -2.173589 0.151881 5 6 0 -0.110031 -1.420792 -0.443990 6 6 0 1.071204 -0.788263 0.253008 7 1 0 1.982340 1.135922 -0.223364 8 1 0 -0.187422 1.241592 -1.501708 9 1 0 -0.187422 -1.241592 -1.501708 10 1 0 1.097671 -1.135247 1.278742 11 1 0 1.982340 -1.135922 -0.223364 12 1 0 1.097671 1.135247 1.278742 13 1 0 -1.826858 2.613543 -0.387431 14 1 0 -0.969147 2.378814 1.205860 15 1 0 -0.969147 -2.378814 1.205860 16 1 0 -1.826858 -2.613543 -0.387431 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.510370 0.000000 3 C 2.501952 1.315780 0.000000 4 C 3.621215 3.752885 4.347178 0.000000 5 C 2.600201 2.841584 3.752885 1.315780 0.000000 6 C 1.576525 2.600201 3.621215 2.501952 1.510370 7 H 1.085341 2.123168 3.189078 4.477313 3.311114 8 H 2.206508 1.075578 2.068626 3.882533 2.865842 9 H 2.963694 2.865842 3.882533 2.068626 1.075578 10 H 2.180073 3.310542 4.081602 2.605615 2.123178 11 H 2.181647 3.311114 4.477313 3.189078 2.123168 12 H 1.083157 2.123178 2.605615 4.081602 3.310542 13 H 3.484333 2.091256 1.073345 4.886220 4.384810 14 H 2.756957 2.092342 1.074541 4.672996 4.230496 15 H 3.886044 4.230496 4.672996 1.074541 2.092342 16 H 4.514556 4.384810 4.886220 1.073345 2.091256 6 7 8 9 10 6 C 0.000000 7 H 2.181647 0.000000 8 H 2.963694 2.520555 0.000000 9 H 2.206508 3.463323 2.483185 0.000000 10 H 1.083157 2.863070 3.877078 3.064910 0.000000 11 H 1.085341 2.271844 3.463323 2.520555 1.743262 12 H 2.180073 1.743262 3.064910 3.877078 2.270494 13 H 4.514556 4.089043 2.410729 4.334909 5.038098 14 H 3.886044 3.506956 3.038963 4.587959 4.077459 15 H 2.756957 4.807008 4.587959 3.038963 2.413194 16 H 3.484333 5.347467 4.334909 2.410729 3.676189 11 12 13 14 15 11 H 0.000000 12 H 2.863070 0.000000 13 H 5.347467 3.676189 0.000000 14 H 4.807008 2.413194 1.824649 0.000000 15 H 3.506956 4.077459 5.310168 4.757629 0.000000 16 H 4.089043 5.038098 5.227086 5.310168 1.824649 16 16 H 0.000000 Stoichiometry C6H10 Framework group CS[X(C6H10)] Deg. of freedom 21 Full point group CS NOp 2 Largest Abelian subgroup CS NOp 2 Largest concise Abelian subgroup CS NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.194333 1.090397 0.788263 2 6 0 -0.444509 -0.123277 1.420792 3 6 0 0.194333 -0.993022 2.173589 4 6 0 0.194333 -0.993022 -2.173589 5 6 0 -0.444509 -0.123277 -1.420792 6 6 0 0.194333 1.090397 -0.788263 7 1 0 -0.325704 1.977337 1.135922 8 1 0 -1.497223 -0.251917 1.241592 9 1 0 -1.497223 -0.251917 -1.241592 10 1 0 1.217572 1.166621 -1.135247 11 1 0 -0.325704 1.977337 -1.135922 12 1 0 1.217572 1.166621 1.135247 13 1 0 -0.304683 -1.835336 2.613543 14 1 0 1.245098 -0.901298 2.378814 15 1 0 1.245098 -0.901298 -2.378814 16 1 0 -0.304683 -1.835336 -2.613543 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6576963 2.2199949 1.7912791 ********************************************************************** 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 -- -11.17055 -11.16997 -11.16893 -11.16854 -11.15427 Alpha occ. eigenvalues -- -11.15425 -1.09483 -1.04825 -0.97382 -0.86742 Alpha occ. eigenvalues -- -0.77447 -0.73385 -0.65966 -0.62208 -0.60856 Alpha occ. eigenvalues -- -0.58587 -0.56073 -0.52189 -0.49431 -0.48284 Alpha occ. eigenvalues -- -0.45684 -0.35929 -0.35723 Alpha virt. eigenvalues -- 0.18070 0.20812 0.27381 0.27747 0.30856 Alpha virt. eigenvalues -- 0.31410 0.33358 0.33516 0.35618 0.38018 Alpha virt. eigenvalues -- 0.41245 0.43387 0.45778 0.46629 0.58428 Alpha virt. eigenvalues -- 0.58882 0.63458 0.84358 0.93004 0.94797 Alpha virt. eigenvalues -- 0.95185 0.97835 1.01089 1.01895 1.08044 Alpha virt. eigenvalues -- 1.08248 1.08919 1.10395 1.12357 1.13129 Alpha virt. eigenvalues -- 1.17545 1.20613 1.27065 1.31017 1.32945 Alpha virt. eigenvalues -- 1.34753 1.35952 1.37635 1.40340 1.41664 Alpha virt. eigenvalues -- 1.42750 1.46249 1.59601 1.69084 1.69386 Alpha virt. eigenvalues -- 1.76525 1.91983 1.96147 2.14992 2.23598 Alpha virt. eigenvalues -- 2.65461 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.449474 0.272931 -0.080409 0.001358 -0.065218 0.219795 2 C 0.272931 5.264778 0.549237 0.000062 -0.015073 -0.065218 3 C -0.080409 0.549237 5.188407 -0.000239 0.000062 0.001358 4 C 0.001358 0.000062 -0.000239 5.188407 0.549237 -0.080409 5 C -0.065218 -0.015073 0.000062 0.549237 5.264778 0.272931 6 C 0.219795 -0.065218 0.001358 -0.080409 0.272931 5.449474 7 H 0.386929 -0.050409 0.001019 -0.000034 0.002738 -0.045255 8 H -0.040177 0.399250 -0.040897 -0.000010 0.000224 -0.000009 9 H -0.000009 0.000224 -0.000010 -0.040897 0.399250 -0.040177 10 H -0.038782 0.002639 -0.000008 0.001158 -0.051278 0.394192 11 H -0.045255 0.002738 -0.000034 0.001019 -0.050409 0.386929 12 H 0.394192 -0.051278 0.001158 -0.000008 0.002639 -0.038782 13 H 0.002690 -0.051123 0.395921 0.000005 0.000013 -0.000067 14 H -0.001792 -0.055170 0.400198 -0.000006 0.000023 0.000012 15 H 0.000012 0.000023 -0.000006 0.400198 -0.055170 -0.001792 16 H -0.000067 0.000013 0.000005 0.395921 -0.051123 0.002690 7 8 9 10 11 12 1 C 0.386929 -0.040177 -0.000009 -0.038782 -0.045255 0.394192 2 C -0.050409 0.399250 0.000224 0.002639 0.002738 -0.051278 3 C 0.001019 -0.040897 -0.000010 -0.000008 -0.000034 0.001158 4 C -0.000034 -0.000010 -0.040897 0.001158 0.001019 -0.000008 5 C 0.002738 0.000224 0.399250 -0.051278 -0.050409 0.002639 6 C -0.045255 -0.000009 -0.040177 0.394192 0.386929 -0.038782 7 H 0.508882 -0.000619 0.000061 0.001908 -0.003620 -0.024109 8 H -0.000619 0.460030 0.001107 -0.000007 0.000061 0.002230 9 H 0.000061 0.001107 0.460030 0.002230 -0.000619 -0.000007 10 H 0.001908 -0.000007 0.002230 0.491309 -0.024109 -0.004434 11 H -0.003620 0.000061 -0.000619 -0.024109 0.508882 0.001908 12 H -0.024109 0.002230 -0.000007 -0.004434 0.001908 0.491309 13 H -0.000069 -0.002060 -0.000002 0.000001 0.000001 0.000068 14 H 0.000068 0.002321 0.000001 -0.000005 -0.000001 0.002468 15 H -0.000001 0.000001 0.002321 0.002468 0.000068 -0.000005 16 H 0.000001 -0.000002 -0.002060 0.000068 -0.000069 0.000001 13 14 15 16 1 C 0.002690 -0.001792 0.000012 -0.000067 2 C -0.051123 -0.055170 0.000023 0.000013 3 C 0.395921 0.400198 -0.000006 0.000005 4 C 0.000005 -0.000006 0.400198 0.395921 5 C 0.000013 0.000023 -0.055170 -0.051123 6 C -0.000067 0.000012 -0.001792 0.002690 7 H -0.000069 0.000068 -0.000001 0.000001 8 H -0.002060 0.002321 0.000001 -0.000002 9 H -0.000002 0.000001 0.002321 -0.002060 10 H 0.000001 -0.000005 0.002468 0.000068 11 H 0.000001 -0.000001 0.000068 -0.000069 12 H 0.000068 0.002468 -0.000005 0.000001 13 H 0.467943 -0.021773 0.000000 0.000000 14 H -0.021773 0.470764 0.000000 0.000000 15 H 0.000000 0.000000 0.470764 -0.021773 16 H 0.000000 0.000000 -0.021773 0.467943 Mulliken atomic charges: 1 1 C -0.455672 2 C -0.203627 3 C -0.415762 4 C -0.415762 5 C -0.203627 6 C -0.455672 7 H 0.222510 8 H 0.218556 9 H 0.218556 10 H 0.222650 11 H 0.222510 12 H 0.222650 13 H 0.208455 14 H 0.202891 15 H 0.202891 16 H 0.208455 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.010512 2 C 0.014929 3 C -0.004417 4 C -0.004417 5 C 0.014929 6 C -0.010512 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 733.3120 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0659 Y= 0.3587 Z= 0.0000 Tot= 0.3647 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4211 YY= -38.3376 ZZ= -41.5598 XY= 0.4719 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.3517 YY= 0.4353 ZZ= -2.7869 XY= 0.4719 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.4845 YYY= 0.6957 ZZZ= 0.0000 XYY= -1.9190 XXY= -0.5459 XXZ= 0.0000 XZZ= 4.2017 YZZ= -7.8911 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -92.2366 YYYY= -255.8637 ZZZZ= -702.5030 XXXY= -3.5844 XXXZ= 0.0000 YYYX= -4.4088 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -59.6024 XXZZ= -118.9964 YYZZ= -137.1944 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -0.7048 N-N= 2.186108100622D+02 E-N=-9.754760617598D+02 KE= 2.312653342791D+02 Symmetry A' KE= 1.162286284763D+02 Symmetry A" KE= 1.150367058028D+02 1|1|UNPC-CHWS-LAP18|FOpt|RHF|3-21G|C6H10|CAV09|09-Nov-2011|0||# opt hf /3-21g geom=connectivity||Cope TS Boat IRC Step 20 Opt||0,1|C,1.071204 3372,0.7882625837,0.2530084502|C,-0.1100305695,1.4207921838,-0.4439903 239|C,-1.0097590256,2.1735888565,0.1518813126|C,-1.0097590256,-2.17358 88565,0.1518813126|C,-0.1100305695,-1.4207921838,-0.4439903239|C,1.071 2043372,-0.7882625837,0.2530084502|H,1.9823401605,1.1359218889,-0.2233 638356|H,-0.1874215596,1.2415924567,-1.5017078553|H,-0.1874215596,-1.2 415924567,-1.5017078553|H,1.0976709342,-1.1352471421,1.2787420579|H,1. 9823401605,-1.1359218889,-0.2233638356|H,1.0976709342,1.1352471421,1.2 787420579|H,-1.8268584513,2.6135431089,-0.3874310663|H,-0.9691468467,2 .3788143571,1.2058602617|H,-0.9691468467,-2.3788143571,1.2058602617|H, -1.8268584513,-2.6135431089,-0.3874310663||Version=IA32W-G09RevB.01|St ate=1-A'|HF=-231.6830255|RMSD=6.597e-009|RMSF=9.564e-006|Dipole=0.1422 041,0.,-0.0190294|Quadrupole=0.2929399,-2.0720203,1.7790804,0.,0.28009 38,0.|PG=CS [X(C6H10)]||@ THERE IS MUCH PLEASURE TO BE GAINED FROM USELESS KNOWLEDGE -- BERTRAND RUSSELL Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Wed Nov 09 22:02:46 2011.