Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09/g09/l1.exe /home/scan-user-1/run/26284/Gau-19883.inp -scrdir=/home/scan-user-1/run/26284/ Entering Link 1 = /apps/gaussian/g09/g09/l1.exe PID= 19884. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: EM64L-G09RevA.02 11-Jun-2009 16-Mar-2010 ****************************************** %nprocshared=4 Will use up to 4 processors via shared memory. %mem=7000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3651658.cx1/rwf -------------------------------- # 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; ------------------- Boat IRC Approach 1 ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C H 1 B1 H 1 B2 2 A1 C 1 B3 3 A2 2 D1 0 H 4 B4 1 A3 3 D2 0 C 4 B5 1 A4 3 D3 0 H 6 B6 4 A5 1 D4 0 C 6 B7 4 A6 1 D5 0 H 8 B8 6 A7 4 D6 0 H 8 B9 6 A8 4 D7 0 C 4 B10 1 A9 6 D8 0 H 11 B11 4 A10 1 D9 0 H 11 B12 4 A11 1 D10 0 C 6 B13 4 A12 1 D11 0 H 14 B14 6 A13 4 D12 0 H 14 B15 6 A14 4 D13 0 Variables: B1 1.07454 B2 1.07365 B3 1.31444 B4 1.07593 B5 2.81803 B6 1.07593 B7 1.31448 B8 1.07454 B9 1.07365 B10 1.51052 B11 1.08317 B12 1.08334 B13 1.51049 B14 1.08335 B15 1.08336 A1 116.21914 A2 121.92448 A3 119.51998 A4 102.03537 A5 99.2454 A6 102.03662 A7 121.84829 A8 121.92646 A9 124.13188 A10 109.04672 A11 109.55547 A12 65.96471 A13 109.03073 A14 109.55852 D1 179.23356 D2 -0.56452 D3 -108.59799 D4 123.0822 D5 0.04431 D6 -70.595 D7 108.59421 D8 -68.98345 D9 -32.37929 D10 -149.33857 D11 -122.16023 D12 120.76749 D13 -122.29106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 estimate D2E/DX2 ! ! R2 R(1,3) 1.0737 estimate D2E/DX2 ! ! R3 R(1,4) 1.3144 estimate D2E/DX2 ! ! R4 R(1,8) 3.3662 estimate D2E/DX2 ! ! R5 R(4,5) 1.0759 estimate D2E/DX2 ! ! R6 R(4,11) 1.5105 estimate D2E/DX2 ! ! R7 R(6,7) 1.0759 estimate D2E/DX2 ! ! R8 R(6,8) 1.3145 estimate D2E/DX2 ! ! R9 R(6,14) 1.5105 estimate D2E/DX2 ! ! R10 R(8,9) 1.0745 estimate D2E/DX2 ! ! R11 R(8,10) 1.0737 estimate D2E/DX2 ! ! R12 R(11,12) 1.0832 estimate D2E/DX2 ! ! R13 R(11,13) 1.0833 estimate D2E/DX2 ! ! R14 R(11,14) 1.5875 estimate D2E/DX2 ! ! R15 R(14,15) 1.0834 estimate D2E/DX2 ! ! R16 R(14,16) 1.0834 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.2191 estimate D2E/DX2 ! ! A2 A(2,1,4) 121.8518 estimate D2E/DX2 ! ! A3 A(2,1,8) 80.4577 estimate D2E/DX2 ! ! A4 A(3,1,4) 121.9245 estimate D2E/DX2 ! ! A5 A(3,1,8) 112.0093 estimate D2E/DX2 ! ! A6 A(4,1,8) 77.9653 estimate D2E/DX2 ! ! A7 A(1,4,5) 119.52 estimate D2E/DX2 ! ! A8 A(1,4,11) 124.1319 estimate D2E/DX2 ! ! A9 A(5,4,11) 116.2858 estimate D2E/DX2 ! ! A10 A(7,6,8) 119.5232 estimate D2E/DX2 ! ! A11 A(7,6,14) 116.2915 estimate D2E/DX2 ! ! A12 A(8,6,14) 124.1229 estimate D2E/DX2 ! ! A13 A(1,8,6) 77.9627 estimate D2E/DX2 ! ! A14 A(1,8,9) 80.4325 estimate D2E/DX2 ! ! A15 A(1,8,10) 112.0368 estimate D2E/DX2 ! ! A16 A(6,8,9) 121.8483 estimate D2E/DX2 ! ! A17 A(6,8,10) 121.9265 estimate D2E/DX2 ! ! A18 A(9,8,10) 116.2206 estimate D2E/DX2 ! ! A19 A(4,11,12) 109.0467 estimate D2E/DX2 ! ! A20 A(4,11,13) 109.5555 estimate D2E/DX2 ! ! A21 A(4,11,14) 114.0373 estimate D2E/DX2 ! ! A22 A(12,11,13) 107.1327 estimate D2E/DX2 ! ! A23 A(12,11,14) 108.012 estimate D2E/DX2 ! ! A24 A(13,11,14) 108.8241 estimate D2E/DX2 ! ! A25 A(6,14,11) 114.0354 estimate D2E/DX2 ! ! A26 A(6,14,15) 109.0307 estimate D2E/DX2 ! ! A27 A(6,14,16) 109.5585 estimate D2E/DX2 ! ! A28 A(11,14,15) 108.0308 estimate D2E/DX2 ! ! A29 A(11,14,16) 108.8284 estimate D2E/DX2 ! ! A30 A(15,14,16) 107.1241 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 178.626 estimate D2E/DX2 ! ! D2 D(2,1,4,11) 1.6091 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -0.5645 estimate D2E/DX2 ! ! D4 D(3,1,4,11) -177.5814 estimate D2E/DX2 ! ! D5 D(8,1,4,5) 108.0162 estimate D2E/DX2 ! ! D6 D(8,1,4,11) -69.0008 estimate D2E/DX2 ! ! D7 D(2,1,8,6) -125.6241 estimate D2E/DX2 ! ! D8 D(2,1,8,9) 0.0439 estimate D2E/DX2 ! ! D9 D(2,1,8,10) 114.5726 estimate D2E/DX2 ! ! D10 D(3,1,8,6) 119.8395 estimate D2E/DX2 ! ! D11 D(3,1,8,9) -114.4925 estimate D2E/DX2 ! ! D12 D(3,1,8,10) 0.0362 estimate D2E/DX2 ! ! D13 D(4,1,8,6) 0.0371 estimate D2E/DX2 ! ! D14 D(4,1,8,9) 125.7051 estimate D2E/DX2 ! ! D15 D(4,1,8,10) -119.7662 estimate D2E/DX2 ! ! D16 D(1,4,11,12) -32.3793 estimate D2E/DX2 ! ! D17 D(1,4,11,13) -149.3386 estimate D2E/DX2 ! ! D18 D(1,4,11,14) 88.429 estimate D2E/DX2 ! ! D19 D(5,4,11,12) 150.5158 estimate D2E/DX2 ! ! D20 D(5,4,11,13) 33.5566 estimate D2E/DX2 ! ! D21 D(5,4,11,14) -88.6759 estimate D2E/DX2 ! ! D22 D(7,6,8,1) -108.0487 estimate D2E/DX2 ! ! D23 D(7,6,8,9) -178.6264 estimate D2E/DX2 ! ! D24 D(7,6,8,10) 0.5628 estimate D2E/DX2 ! ! D25 D(14,6,8,1) 68.9699 estimate D2E/DX2 ! ! D26 D(14,6,8,9) -1.6078 estimate D2E/DX2 ! ! D27 D(14,6,8,10) 177.5814 estimate D2E/DX2 ! ! D28 D(7,6,14,11) 88.5662 estimate D2E/DX2 ! ! D29 D(7,6,14,15) -150.6143 estimate D2E/DX2 ! ! D30 D(7,6,14,16) -33.6728 estimate D2E/DX2 ! ! D31 D(8,6,14,11) -88.5403 estimate D2E/DX2 ! ! D32 D(8,6,14,15) 32.2792 estimate D2E/DX2 ! ! D33 D(8,6,14,16) 149.2207 estimate D2E/DX2 ! ! D34 D(4,11,14,6) 0.0971 estimate D2E/DX2 ! ! D35 D(4,11,14,15) -121.2782 estimate D2E/DX2 ! ! D36 D(4,11,14,16) 122.736 estimate D2E/DX2 ! ! D37 D(12,11,14,6) 121.4803 estimate D2E/DX2 ! ! D38 D(12,11,14,15) 0.1051 estimate D2E/DX2 ! ! D39 D(12,11,14,16) -115.8808 estimate D2E/DX2 ! ! D40 D(13,11,14,6) -122.536 estimate D2E/DX2 ! ! D41 D(13,11,14,15) 116.0888 estimate D2E/DX2 ! ! D42 D(13,11,14,16) 0.1029 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 98 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.000000 0.000000 0.000000 2 1 0 0.000000 0.000000 1.074540 3 1 0 0.963184 0.000000 -0.474345 4 6 0 -1.116404 0.014923 -0.693660 5 1 0 -1.072474 0.036788 -1.768465 6 6 0 -2.063984 2.627310 -0.225852 7 1 0 -2.137147 2.969440 -1.243305 8 6 0 -1.131384 3.120912 0.558038 9 1 0 -1.010728 2.790468 1.573364 10 1 0 -0.439261 3.867356 0.216687 11 6 0 -2.495305 0.068468 -0.079301 12 1 0 -2.481261 -0.458014 0.867203 13 1 0 -3.198643 -0.447976 -0.721346 14 6 0 -3.028580 1.540124 0.185437 15 1 0 -3.237923 1.635555 1.244080 16 1 0 -3.967702 1.671245 -0.338525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074540 0.000000 3 H 1.073651 1.823943 0.000000 4 C 1.314437 2.091198 2.091174 0.000000 5 H 2.068580 3.038789 2.412469 1.075925 0.000000 6 C 3.348701 3.585221 4.016000 2.818034 3.173886 7 H 3.864037 4.330979 4.361299 3.173830 3.163822 8 C 3.366233 3.359598 3.897835 3.348752 3.863665 9 H 3.359130 3.009503 3.984489 3.585277 4.330634 10 H 3.898249 3.985637 4.171429 4.016029 4.360624 11 C 2.497503 2.750015 3.481651 1.510520 2.208784 12 H 2.668047 2.531684 3.724746 2.126687 3.029234 13 H 3.309432 3.695566 4.193149 2.133251 2.419101 14 C 3.402744 3.512091 4.329143 2.599128 3.147079 15 H 3.834961 3.631519 4.824659 3.298807 4.039884 16 H 4.318601 4.531277 5.208181 3.316538 3.619188 6 7 8 9 10 6 C 0.000000 7 H 1.075926 0.000000 8 C 1.314484 2.068656 0.000000 9 H 2.091207 3.038828 1.074541 0.000000 10 H 2.091238 2.412602 1.073654 1.823961 0.000000 11 C 2.599075 3.146239 3.403513 3.513482 4.329720 12 H 3.299714 4.039814 3.837507 3.635074 4.827189 13 H 3.315169 3.616344 4.318257 4.532127 5.207320 14 C 1.510490 2.208823 2.497414 2.749805 3.481603 15 H 2.126596 3.029528 2.667292 2.530345 3.724108 16 H 2.133283 2.419683 3.309087 3.694817 4.192977 11 12 13 14 15 11 C 0.000000 12 H 1.083167 0.000000 13 H 1.083337 1.743051 0.000000 14 C 1.587527 2.181036 2.191738 0.000000 15 H 2.181418 2.257788 2.864532 1.083355 0.000000 16 H 2.191814 2.863046 2.286723 1.083364 1.743126 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.682778 -1.152515 -0.197433 2 1 0 1.504410 -1.254611 -1.252136 3 1 0 2.085114 -2.014042 0.301189 4 6 0 1.409013 -0.040629 0.447940 5 1 0 1.581914 0.013058 1.508525 6 6 0 -1.409021 -0.039765 0.447829 7 1 0 -1.581908 0.014898 1.508366 8 6 0 -1.683455 -1.152017 -0.196726 9 1 0 -1.505093 -1.254967 -1.251347 10 1 0 -2.086315 -2.012944 0.302514 11 6 0 0.794127 1.181536 -0.192292 12 1 0 1.129847 1.249003 -1.219906 13 1 0 1.143216 2.071920 0.316602 14 6 0 -0.793400 1.181407 -0.193519 15 1 0 -1.127939 1.246939 -1.221841 16 1 0 -1.143504 2.072646 0.313234 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7537236 2.9364642 2.0807318 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 223.1250992937 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state of the initial guess is 1-A. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.677842278 A.U. after 11 cycles Convg = 0.7416D-08 -V/T = 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16778 -11.16748 -11.16599 -11.16513 -11.15135 Alpha occ. eigenvalues -- -11.15110 -1.09357 -1.04262 -0.97090 -0.86852 Alpha occ. eigenvalues -- -0.76787 -0.72971 -0.66083 -0.62473 -0.60874 Alpha occ. eigenvalues -- -0.56136 -0.55920 -0.54154 -0.48857 -0.47660 Alpha occ. eigenvalues -- -0.45532 -0.36346 -0.34396 Alpha virt. eigenvalues -- 0.17546 0.20557 0.26475 0.28266 0.31103 Alpha virt. eigenvalues -- 0.32586 0.33572 0.34921 0.36200 0.37556 Alpha virt. eigenvalues -- 0.40550 0.42970 0.46779 0.47195 0.57603 Alpha virt. eigenvalues -- 0.57809 0.62615 0.82747 0.91352 0.92953 Alpha virt. eigenvalues -- 0.93049 0.99717 1.01060 1.04757 1.06950 Alpha virt. eigenvalues -- 1.08020 1.10571 1.12022 1.12158 1.15930 Alpha virt. eigenvalues -- 1.20429 1.20494 1.25397 1.30920 1.32676 Alpha virt. eigenvalues -- 1.34482 1.35559 1.37796 1.37799 1.41982 Alpha virt. eigenvalues -- 1.42451 1.46658 1.58735 1.66474 1.71795 Alpha virt. eigenvalues -- 1.79832 1.92006 1.94238 2.13179 2.36613 Alpha virt. eigenvalues -- 2.63631 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.188779 0.400858 0.396606 0.542405 -0.042364 -0.001021 2 H 0.400858 0.475250 -0.022241 -0.055353 0.002341 0.000165 3 H 0.396606 -0.022241 0.468810 -0.050243 -0.002213 0.000071 4 C 0.542405 -0.055353 -0.050243 5.278773 0.402763 -0.027744 5 H -0.042364 0.002341 -0.002213 0.402763 0.459325 0.000186 6 C -0.001021 0.000165 0.000071 -0.027744 0.000186 5.278821 7 H -0.000019 0.000004 0.000001 0.000184 0.000087 0.402742 8 C -0.001501 -0.000024 0.000085 -0.001012 -0.000019 0.542432 9 H -0.000023 0.000306 -0.000004 0.000165 0.000004 -0.055355 10 H 0.000085 -0.000004 -0.000003 0.000071 0.000001 -0.050242 11 C -0.087031 -0.001856 0.002607 0.280594 -0.039078 -0.067805 12 H -0.000016 0.001828 0.000029 -0.049716 0.002182 0.002700 13 H 0.002758 0.000036 -0.000057 -0.044877 -0.002082 0.002751 14 C -0.000415 0.000073 -0.000079 -0.067793 0.001370 0.280585 15 H 0.000090 -0.000007 0.000001 0.002693 -0.000031 -0.049762 16 H -0.000007 -0.000001 0.000001 0.002756 -0.000006 -0.044884 7 8 9 10 11 12 1 C -0.000019 -0.001501 -0.000023 0.000085 -0.087031 -0.000016 2 H 0.000004 -0.000024 0.000306 -0.000004 -0.001856 0.001828 3 H 0.000001 0.000085 -0.000004 -0.000003 0.002607 0.000029 4 C 0.000184 -0.001012 0.000165 0.000071 0.280594 -0.049716 5 H 0.000087 -0.000019 0.000004 0.000001 -0.039078 0.002182 6 C 0.402742 0.542432 -0.055355 -0.050242 -0.067805 0.002700 7 H 0.459337 -0.042350 0.002341 -0.002211 0.001371 -0.000031 8 C -0.042350 5.188737 0.400856 0.396597 -0.000419 0.000089 9 H 0.002341 0.400856 0.475242 -0.022240 0.000072 -0.000007 10 H -0.002211 0.396597 -0.022240 0.468821 -0.000079 0.000001 11 C 0.001371 -0.000419 0.000072 -0.000079 5.446061 0.392987 12 H -0.000031 0.000089 -0.000007 0.000001 0.392987 0.492454 13 H -0.000006 -0.000007 -0.000001 0.000001 0.388436 -0.024580 14 C -0.039075 -0.087037 -0.001856 0.002608 0.218909 -0.039842 15 H 0.002184 -0.000012 0.001835 0.000030 -0.039825 -0.004856 16 H -0.002078 0.002755 0.000036 -0.000057 -0.041993 0.001923 13 14 15 16 1 C 0.002758 -0.000415 0.000090 -0.000007 2 H 0.000036 0.000073 -0.000007 -0.000001 3 H -0.000057 -0.000079 0.000001 0.000001 4 C -0.044877 -0.067793 0.002693 0.002756 5 H -0.002082 0.001370 -0.000031 -0.000006 6 C 0.002751 0.280585 -0.049762 -0.044884 7 H -0.000006 -0.039075 0.002184 -0.002078 8 C -0.000007 -0.087037 -0.000012 0.002755 9 H -0.000001 -0.001856 0.001835 0.000036 10 H 0.000001 0.002608 0.000030 -0.000057 11 C 0.388436 0.218909 -0.039825 -0.041993 12 H -0.024580 -0.039842 -0.004856 0.001923 13 H 0.503089 -0.041996 0.001927 -0.003557 14 C -0.041996 5.446017 0.393016 0.388414 15 H 0.001927 0.393016 0.492570 -0.024591 16 H -0.003557 0.388414 -0.024591 0.503108 Mulliken atomic charges: 1 1 C -0.399185 2 H 0.198625 3 H 0.206631 4 C -0.213666 5 H 0.217536 6 C -0.213640 7 H 0.217521 8 C -0.399170 9 H 0.198630 10 H 0.206623 11 C -0.452950 12 H 0.224854 13 H 0.218164 14 C -0.452897 15 H 0.224740 16 H 0.218182 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.006071 4 C 0.003871 6 C 0.003882 8 C 0.006084 11 C -0.009932 14 C -0.009976 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 653.6658 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.3046 Z= 0.0746 Tot= 0.3136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.9324 YY= -37.1199 ZZ= -36.3717 XY= 0.0009 XZ= -0.0007 YZ= 0.5842 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -4.1244 YY= 1.6881 ZZ= 2.4363 XY= 0.0009 XZ= -0.0007 YZ= 0.5842 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= -1.7953 ZZZ= -0.3265 XYY= -0.0006 XXY= -2.7219 XXZ= 2.8766 XZZ= 0.0019 YZZ= -0.3540 YYZ= 0.7234 XYZ= -0.0013 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -545.0624 YYYY= -299.9730 ZZZZ= -92.5649 XXXY= 0.0182 XXXZ= -0.0088 YYYX= -0.0115 YYYZ= 1.4469 ZZZX= -0.0003 ZZZY= 1.3687 XXYY= -122.7472 XXZZ= -93.4731 YYZZ= -66.9716 XXYZ= -2.0729 YYXZ= -0.0029 ZZXY= 0.0057 N-N= 2.231250992937D+02 E-N=-9.846339755088D+02 KE= 2.312807348556D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001229742 -0.004098139 -0.000514350 2 1 0.000047286 -0.000585823 0.000000973 3 1 -0.000185400 -0.000311783 0.000003754 4 6 -0.000325205 0.000367938 -0.000628880 5 1 -0.000004058 0.000272442 0.000008111 6 6 -0.000053568 -0.000243433 -0.000717123 7 1 0.000166536 -0.000201069 -0.000078655 8 6 -0.001696025 0.003850767 0.000865877 9 1 -0.000326511 0.000453324 0.000183708 10 1 -0.000340451 0.000106829 0.000078325 11 6 0.000608629 0.000121720 0.000308737 12 1 0.000080417 0.000024478 0.000023347 13 1 0.000049451 0.000016992 0.000062093 14 6 0.000560073 0.000266784 0.000440448 15 1 0.000120328 -0.000024984 -0.000096241 16 1 0.000068756 -0.000016044 0.000059873 ------------------------------------------------------------------- Cartesian Forces: Max 0.004098139 RMS 0.000918000 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004528331 RMS 0.000573230 Search for a local minimum. Step number 1 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. Eigenvalues --- 0.00380 0.01375 0.01596 0.01981 0.02200 Eigenvalues --- 0.02787 0.03271 0.04102 0.04224 0.05352 Eigenvalues --- 0.05576 0.06065 0.06288 0.06499 0.07068 Eigenvalues --- 0.07606 0.08845 0.09519 0.09543 0.10180 Eigenvalues --- 0.11782 0.12889 0.14305 0.15978 0.15979 Eigenvalues --- 0.19087 0.19559 0.24220 0.29398 0.30962 Eigenvalues --- 0.35591 0.35592 0.35594 0.35614 0.36491 Eigenvalues --- 0.36491 0.36662 0.36662 0.36772 0.36772 Eigenvalues --- 0.59395 0.630241000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.12741817D-03 EMin= 3.79717123D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03129035 RMS(Int)= 0.00080553 Iteration 2 RMS(Cart)= 0.00115985 RMS(Int)= 0.00007068 Iteration 3 RMS(Cart)= 0.00000020 RMS(Int)= 0.00007068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03059 0.00000 0.00000 0.00000 0.00000 2.03059 R2 2.02891 -0.00017 0.00000 -0.00046 -0.00046 2.02845 R3 2.48393 -0.00023 0.00000 0.00024 0.00027 2.48420 R4 6.36126 0.00453 0.00000 0.20779 0.20766 6.56892 R5 2.03320 0.00000 0.00000 -0.00001 -0.00001 2.03320 R6 2.85447 -0.00053 0.00000 0.00070 0.00076 2.85523 R7 2.03321 0.00000 0.00000 0.00000 0.00000 2.03320 R8 2.48402 -0.00029 0.00000 0.00015 0.00018 2.48419 R9 2.85441 -0.00052 0.00000 0.00072 0.00078 2.85519 R10 2.03059 0.00000 0.00000 -0.00001 -0.00001 2.03058 R11 2.02891 -0.00017 0.00000 -0.00046 -0.00046 2.02845 R12 2.04689 0.00001 0.00000 0.00003 0.00003 2.04692 R13 2.04721 -0.00008 0.00000 -0.00022 -0.00022 2.04700 R14 2.99999 -0.00002 0.00000 0.00736 0.00749 3.00749 R15 2.04724 -0.00012 0.00000 -0.00033 -0.00033 2.04691 R16 2.04726 -0.00009 0.00000 -0.00025 -0.00025 2.04701 A1 2.02841 -0.00005 0.00000 0.00106 0.00101 2.02941 A2 2.12671 -0.00001 0.00000 -0.00147 -0.00148 2.12524 A3 1.40425 0.00046 0.00000 0.00926 0.00918 1.41344 A4 2.12798 0.00006 0.00000 0.00029 0.00032 2.12830 A5 1.95493 0.00048 0.00000 0.00744 0.00753 1.96246 A6 1.36075 -0.00059 0.00000 -0.02351 -0.02356 1.33719 A7 2.08602 0.00037 0.00000 0.00262 0.00256 2.08858 A8 2.16651 -0.00068 0.00000 -0.00521 -0.00508 2.16143 A9 2.02957 0.00031 0.00000 0.00240 0.00232 2.03189 A10 2.08607 0.00037 0.00000 0.00263 0.00256 2.08864 A11 2.02967 0.00030 0.00000 0.00239 0.00231 2.03198 A12 2.16635 -0.00068 0.00000 -0.00520 -0.00507 2.16129 A13 1.36071 -0.00058 0.00000 -0.02348 -0.02354 1.33717 A14 1.40381 0.00045 0.00000 0.00918 0.00911 1.41292 A15 1.95541 0.00049 0.00000 0.00754 0.00762 1.96303 A16 2.12665 -0.00001 0.00000 -0.00146 -0.00147 2.12519 A17 2.12802 0.00006 0.00000 0.00030 0.00033 2.12834 A18 2.02843 -0.00005 0.00000 0.00105 0.00099 2.02942 A19 1.90322 -0.00019 0.00000 -0.00335 -0.00339 1.89984 A20 1.91210 -0.00009 0.00000 -0.00436 -0.00435 1.90775 A21 1.99033 0.00042 0.00000 0.01640 0.01640 2.00672 A22 1.86982 0.00007 0.00000 -0.00256 -0.00259 1.86723 A23 1.88516 0.00029 0.00000 -0.00174 -0.00169 1.88348 A24 1.89934 -0.00050 0.00000 -0.00540 -0.00547 1.89386 A25 1.99029 0.00043 0.00000 0.01643 0.01644 2.00673 A26 1.90295 -0.00017 0.00000 -0.00310 -0.00313 1.89982 A27 1.91216 -0.00009 0.00000 -0.00436 -0.00436 1.90780 A28 1.88549 0.00026 0.00000 -0.00200 -0.00195 1.88354 A29 1.89941 -0.00052 0.00000 -0.00557 -0.00564 1.89377 A30 1.86967 0.00008 0.00000 -0.00242 -0.00245 1.86722 D1 3.11761 0.00036 0.00000 -0.00487 -0.00485 3.11277 D2 0.02808 0.00026 0.00000 -0.00056 -0.00053 0.02756 D3 -0.00985 -0.00001 0.00000 0.00507 0.00511 -0.00475 D4 -3.09938 -0.00011 0.00000 0.00938 0.00942 -3.08996 D5 1.88524 0.00021 0.00000 0.00007 0.00027 1.88550 D6 -1.20429 0.00011 0.00000 0.00438 0.00459 -1.19970 D7 -2.19255 -0.00002 0.00000 -0.00301 -0.00302 -2.19557 D8 0.00077 0.00000 0.00000 0.00036 0.00035 0.00112 D9 1.99967 0.00011 0.00000 0.00486 0.00490 2.00457 D10 2.09159 -0.00014 0.00000 -0.00756 -0.00760 2.08399 D11 -1.99827 -0.00011 0.00000 -0.00420 -0.00423 -2.00250 D12 0.00063 0.00000 0.00000 0.00031 0.00031 0.00095 D13 0.00065 0.00000 0.00000 0.00031 0.00031 0.00096 D14 2.19397 0.00003 0.00000 0.00368 0.00369 2.19765 D15 -2.09031 0.00014 0.00000 0.00818 0.00823 -2.08208 D16 -0.56513 0.00026 0.00000 0.01485 0.01489 -0.55023 D17 -2.60645 0.00035 0.00000 0.02234 0.02237 -2.58408 D18 1.54338 0.00078 0.00000 0.02114 0.02128 1.56465 D19 2.62700 0.00016 0.00000 0.01901 0.01907 2.64607 D20 0.58567 0.00025 0.00000 0.02650 0.02655 0.61222 D21 -1.54769 0.00068 0.00000 0.02531 0.02545 -1.52224 D22 -1.88581 -0.00022 0.00000 -0.00031 -0.00050 -1.88630 D23 -3.11762 -0.00037 0.00000 0.00472 0.00470 -3.11292 D24 0.00982 0.00001 0.00000 -0.00519 -0.00522 0.00460 D25 1.20375 -0.00012 0.00000 -0.00469 -0.00490 1.19885 D26 -0.02806 -0.00026 0.00000 0.00033 0.00030 -0.02776 D27 3.09938 0.00011 0.00000 -0.00957 -0.00962 3.08976 D28 1.54577 -0.00068 0.00000 -0.02610 -0.02624 1.51953 D29 -2.62872 -0.00018 0.00000 -0.01993 -0.01998 -2.64870 D30 -0.58770 -0.00024 0.00000 -0.02710 -0.02714 -0.61484 D31 -1.54532 -0.00078 0.00000 -0.02186 -0.02199 -1.56731 D32 0.56338 -0.00029 0.00000 -0.01569 -0.01573 0.54765 D33 2.60439 -0.00034 0.00000 -0.02286 -0.02289 2.58150 D34 0.00169 0.00001 0.00000 0.00071 0.00072 0.00241 D35 -2.11670 -0.00025 0.00000 -0.00464 -0.00470 -2.12140 D36 2.14215 -0.00020 0.00000 0.00225 0.00218 2.14433 D37 2.12023 0.00025 0.00000 0.00589 0.00596 2.12619 D38 0.00183 -0.00001 0.00000 0.00055 0.00055 0.00238 D39 -2.02250 0.00004 0.00000 0.00743 0.00742 -2.01508 D40 -2.13866 0.00021 0.00000 -0.00092 -0.00085 -2.13951 D41 2.02613 -0.00004 0.00000 -0.00627 -0.00626 2.01987 D42 0.00180 0.00000 0.00000 0.00061 0.00061 0.00241 Item Value Threshold Converged? Maximum Force 0.004528 0.000450 NO RMS Force 0.000573 0.000300 NO Maximum Displacement 0.123412 0.001800 NO RMS Displacement 0.032396 0.001200 NO Predicted change in Energy=-5.925171D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.008466 -0.054499 -0.009077 2 1 0 0.007205 -0.065307 1.065409 3 1 0 0.971426 -0.062685 -0.483260 4 6 0 -1.107637 -0.007023 -0.702032 5 1 0 -1.066196 0.029294 -1.776541 6 6 0 -2.071900 2.651179 -0.226045 7 1 0 -2.138313 2.981082 -1.247988 8 6 0 -1.159726 3.168414 0.566746 9 1 0 -1.046509 2.845266 1.585269 10 1 0 -0.472969 3.920476 0.227663 11 6 0 -2.482021 0.071132 -0.079259 12 1 0 -2.467348 -0.453709 0.868162 13 1 0 -3.192909 -0.442846 -0.714741 14 6 0 -3.016435 1.546454 0.186585 15 1 0 -3.223254 1.640197 1.245694 16 1 0 -3.959493 1.669174 -0.332037 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074542 0.000000 3 H 1.073410 1.824310 0.000000 4 C 1.314582 2.090483 2.091283 0.000000 5 H 2.070229 3.039378 2.415148 1.075922 0.000000 6 C 3.419897 3.656478 4.085714 2.867474 3.207766 7 H 3.918969 4.385834 4.418123 3.207668 3.184629 8 C 3.476121 3.473809 4.010527 3.419929 3.918396 9 H 3.473262 3.138790 4.099641 3.656642 4.385414 10 H 4.011016 4.101079 4.296191 4.085631 4.417018 11 C 2.494641 2.743196 3.479572 1.510921 2.210673 12 H 2.656797 2.512602 3.715429 2.124582 3.031662 13 H 3.301148 3.681331 4.188054 2.130367 2.423478 14 C 3.428026 3.537302 4.352133 2.616571 3.155800 15 H 3.858816 3.657473 4.846074 3.314031 4.047446 16 H 4.338208 4.549282 5.228400 3.328605 3.625875 6 7 8 9 10 6 C 0.000000 7 H 1.075925 0.000000 8 C 1.314577 2.070262 0.000000 9 H 2.090444 3.039379 1.074537 0.000000 10 H 2.091302 2.415238 1.073409 1.824312 0.000000 11 C 2.616561 3.154659 3.429132 3.539374 4.352923 12 H 3.315720 4.047733 3.862706 3.662821 4.849873 13 H 3.326932 3.622128 4.337885 4.550688 5.227310 14 C 1.510903 2.210714 2.494523 2.742961 3.479495 15 H 2.124551 3.032082 2.656043 2.511119 3.714851 16 H 2.130393 2.424204 3.300641 3.680317 4.187776 11 12 13 14 15 11 C 0.000000 12 H 1.083181 0.000000 13 H 1.083223 1.741304 0.000000 14 C 1.591493 2.183276 2.191084 0.000000 15 H 2.183322 2.257956 2.860646 1.083177 0.000000 16 H 2.191018 2.858952 2.279197 1.083230 1.741300 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.737586 -1.141461 -0.199001 2 1 0 1.568879 -1.239134 -1.255712 3 1 0 2.147299 -2.000043 0.298172 4 6 0 1.433685 -0.040270 0.451498 5 1 0 1.592241 0.011321 1.514421 6 6 0 -1.433788 -0.039063 0.451231 7 1 0 -1.592387 0.013938 1.514081 8 6 0 -1.738535 -1.140741 -0.198035 9 1 0 -1.569911 -1.239660 -1.254639 10 1 0 -2.148892 -1.998481 0.300060 11 6 0 0.796254 1.168752 -0.192574 12 1 0 1.130581 1.234698 -1.220756 13 1 0 1.139483 2.064925 0.309860 14 6 0 -0.795238 1.168549 -0.194335 15 1 0 -1.127371 1.231959 -1.223383 16 1 0 -1.139709 2.065876 0.305197 --------------------------------------------------------------------- Rotational constants (GHZ): 4.8227816 2.8154770 2.0338881 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.1166206838 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.678684806 A.U. after 10 cycles Convg = 0.4168D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001368113 -0.002384981 -0.000573357 2 1 0.000137696 -0.000725736 0.000015673 3 1 -0.000011819 -0.000901593 -0.000026848 4 6 -0.000899795 0.003772411 0.000358176 5 1 -0.000022096 0.000061946 0.000097113 6 6 0.001679537 -0.003399792 -0.000935233 7 1 0.000029821 -0.000093154 0.000068080 8 6 -0.000482942 0.002751550 0.000341793 9 1 -0.000335225 0.000598403 0.000251180 10 1 -0.000580267 0.000656331 0.000251654 11 6 -0.000461738 0.000450280 -0.000005536 12 1 0.000008000 0.000301977 0.000196016 13 1 -0.000309324 -0.000055791 0.000026603 14 6 -0.000075064 -0.000602869 -0.000176840 15 1 0.000233518 -0.000263407 0.000096473 16 1 -0.000278417 -0.000165575 0.000015052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003772411 RMS 0.001023359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002579785 RMS 0.000595715 Search for a local minimum. Step number 2 out of a maximum of 98 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 1 2 DE= -8.43D-04 DEPred=-5.93D-04 R= 1.42D+00 SS= 1.41D+00 RLast= 2.28D-01 DXNew= 5.0454D-01 6.8396D-01 Trust test= 1.42D+00 RLast= 2.28D-01 DXMaxT set to 5.05D-01 Eigenvalues --- 0.00375 0.00668 0.01355 0.01853 0.01984 Eigenvalues --- 0.03120 0.03257 0.04021 0.04454 0.05333 Eigenvalues --- 0.05511 0.05971 0.06512 0.06662 0.07084 Eigenvalues --- 0.07635 0.08976 0.09665 0.09739 0.10301 Eigenvalues --- 0.11913 0.13056 0.14275 0.15974 0.15975 Eigenvalues --- 0.19077 0.19810 0.26344 0.29438 0.30924 Eigenvalues --- 0.35591 0.35593 0.35614 0.35638 0.36491 Eigenvalues --- 0.36495 0.36662 0.36662 0.36772 0.36782 Eigenvalues --- 0.59603 0.632611000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-1.79423745D-04. DIIS coeffs: 2.03235 -1.03235 Iteration 1 RMS(Cart)= 0.04486328 RMS(Int)= 0.01941649 Iteration 2 RMS(Cart)= 0.02735870 RMS(Int)= 0.00038537 Iteration 3 RMS(Cart)= 0.00015431 RMS(Int)= 0.00037685 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00037685 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03059 0.00002 0.00000 0.00013 0.00013 2.03072 R2 2.02845 0.00001 -0.00047 0.00007 -0.00040 2.02806 R3 2.48420 0.00064 0.00028 0.00259 0.00306 2.48726 R4 6.56892 0.00202 0.21438 0.17530 0.38907 6.95799 R5 2.03320 -0.00010 -0.00001 -0.00053 -0.00054 2.03266 R6 2.85523 -0.00027 0.00078 0.00044 0.00147 2.85670 R7 2.03320 -0.00010 0.00000 -0.00053 -0.00053 2.03267 R8 2.48419 0.00065 0.00018 0.00263 0.00299 2.48718 R9 2.85519 -0.00028 0.00081 0.00028 0.00136 2.85655 R10 2.03058 0.00002 -0.00001 0.00013 0.00012 2.03070 R11 2.02845 0.00001 -0.00048 0.00008 -0.00040 2.02805 R12 2.04692 0.00003 0.00003 0.00014 0.00017 2.04709 R13 2.04700 0.00021 -0.00022 0.00124 0.00101 2.04801 R14 3.00749 -0.00258 0.00774 -0.01493 -0.00659 3.00089 R15 2.04691 0.00003 -0.00035 0.00018 -0.00017 2.04674 R16 2.04701 0.00022 -0.00026 0.00125 0.00099 2.04800 A1 2.02941 -0.00020 0.00104 0.00170 0.00187 2.03128 A2 2.12524 -0.00001 -0.00152 -0.00359 -0.00488 2.12036 A3 1.41344 0.00116 0.00948 0.02623 0.03536 1.44880 A4 2.12830 0.00022 0.00033 0.00185 0.00269 2.13100 A5 1.96246 0.00057 0.00778 0.01769 0.02579 1.98826 A6 1.33719 -0.00114 -0.02432 -0.04390 -0.06876 1.26843 A7 2.08858 -0.00032 0.00264 0.00068 0.00295 2.09153 A8 2.16143 0.00074 -0.00524 0.00097 -0.00387 2.15756 A9 2.03189 -0.00038 0.00240 -0.00007 0.00193 2.03382 A10 2.08864 -0.00031 0.00265 0.00079 0.00304 2.09167 A11 2.03198 -0.00039 0.00238 -0.00012 0.00184 2.03381 A12 2.16129 0.00074 -0.00523 0.00090 -0.00387 2.15741 A13 1.33717 -0.00113 -0.02430 -0.04387 -0.06873 1.26844 A14 1.41292 0.00116 0.00940 0.02590 0.03500 1.44792 A15 1.96303 0.00058 0.00787 0.01802 0.02621 1.98925 A16 2.12519 -0.00001 -0.00152 -0.00354 -0.00482 2.12037 A17 2.12834 0.00023 0.00034 0.00185 0.00271 2.13106 A18 2.02942 -0.00020 0.00102 0.00164 0.00179 2.03122 A19 1.89984 0.00010 -0.00350 0.00137 -0.00212 1.89772 A20 1.90775 0.00028 -0.00449 0.00613 0.00173 1.90948 A21 2.00672 -0.00018 0.01693 -0.00443 0.01234 2.01906 A22 1.86723 0.00004 -0.00267 0.00240 -0.00035 1.86688 A23 1.88348 0.00029 -0.00174 -0.00333 -0.00482 1.87866 A24 1.89386 -0.00052 -0.00565 -0.00178 -0.00766 1.88621 A25 2.00673 -0.00019 0.01697 -0.00462 0.01221 2.01894 A26 1.89982 0.00010 -0.00323 0.00126 -0.00193 1.89789 A27 1.90780 0.00028 -0.00450 0.00619 0.00177 1.90957 A28 1.88354 0.00029 -0.00201 -0.00309 -0.00487 1.87867 A29 1.89377 -0.00052 -0.00583 -0.00188 -0.00791 1.88586 A30 1.86722 0.00004 -0.00253 0.00250 -0.00011 1.86711 D1 3.11277 0.00053 -0.00500 0.00375 -0.00137 3.11140 D2 0.02756 -0.00030 -0.00054 -0.03091 -0.03144 -0.00388 D3 -0.00475 -0.00012 0.00527 0.00600 0.01140 0.00665 D4 -3.08996 -0.00094 0.00973 -0.02866 -0.01868 -3.10863 D5 1.88550 -0.00011 0.00027 0.00140 0.00260 1.88811 D6 -1.19970 -0.00093 0.00473 -0.03326 -0.02747 -1.22718 D7 -2.19557 0.00007 -0.00312 -0.00067 -0.00352 -2.19910 D8 0.00112 0.00000 0.00037 0.00105 0.00141 0.00253 D9 2.00457 0.00024 0.00506 0.01301 0.01886 2.02343 D10 2.08399 -0.00017 -0.00785 -0.01280 -0.02117 2.06282 D11 -2.00250 -0.00023 -0.00437 -0.01108 -0.01624 -2.01874 D12 0.00095 0.00000 0.00032 0.00088 0.00121 0.00216 D13 0.00096 0.00000 0.00032 0.00085 0.00115 0.00211 D14 2.19765 -0.00006 0.00381 0.00256 0.00609 2.20374 D15 -2.08208 0.00017 0.00850 0.01452 0.02354 -2.05855 D16 -0.55023 0.00092 0.01538 0.06451 0.07997 -0.47026 D17 -2.58408 0.00065 0.02309 0.05746 0.08062 -2.50345 D18 1.56465 0.00124 0.02196 0.05820 0.08054 1.64519 D19 2.64607 0.00012 0.01969 0.03086 0.05078 2.69684 D20 0.61222 -0.00015 0.02741 0.02381 0.05143 0.66365 D21 -1.52224 0.00044 0.02628 0.02455 0.05134 -1.47089 D22 -1.88630 0.00010 -0.00051 -0.00201 -0.00342 -1.88972 D23 -3.11292 -0.00052 0.00485 -0.00394 0.00104 -3.11189 D24 0.00460 0.00012 -0.00539 -0.00619 -0.01170 -0.00710 D25 1.19885 0.00093 -0.00506 0.03262 0.02654 1.22540 D26 -0.02776 0.00030 0.00031 0.03069 0.03100 0.00324 D27 3.08976 0.00095 -0.00993 0.02844 0.01826 3.10802 D28 1.51953 -0.00045 -0.02709 -0.02678 -0.05437 1.46516 D29 -2.64870 -0.00012 -0.02063 -0.03298 -0.05382 -2.70251 D30 -0.61484 0.00015 -0.02802 -0.02583 -0.05405 -0.66889 D31 -1.56731 -0.00125 -0.02270 -0.06040 -0.08346 -1.65077 D32 0.54765 -0.00092 -0.01624 -0.06660 -0.08291 0.46474 D33 2.58150 -0.00065 -0.02363 -0.05946 -0.08314 2.49836 D34 0.00241 0.00001 0.00074 0.00201 0.00278 0.00519 D35 -2.12140 -0.00022 -0.00485 0.00578 0.00078 -2.12062 D36 2.14433 -0.00015 0.00225 0.00544 0.00748 2.15180 D37 2.12619 0.00023 0.00615 -0.00167 0.00466 2.13086 D38 0.00238 0.00001 0.00056 0.00209 0.00266 0.00504 D39 -2.01508 0.00007 0.00766 0.00176 0.00936 -2.00572 D40 -2.13951 0.00016 -0.00088 -0.00153 -0.00216 -2.14167 D41 2.01987 -0.00006 -0.00647 0.00224 -0.00416 2.01571 D42 0.00241 0.00000 0.00063 0.00190 0.00253 0.00494 Item Value Threshold Converged? Maximum Force 0.002580 0.000450 NO RMS Force 0.000596 0.000300 NO Maximum Displacement 0.270855 0.001800 NO RMS Displacement 0.066018 0.001200 NO Predicted change in Energy=-8.412184D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021331 -0.157162 -0.028637 2 1 0 0.017871 -0.208637 1.044734 3 1 0 0.982466 -0.193336 -0.504737 4 6 0 -1.093657 -0.016394 -0.713747 5 1 0 -1.056844 0.060138 -1.786025 6 6 0 -2.068715 2.670100 -0.232801 7 1 0 -2.114857 2.966705 -1.265712 8 6 0 -1.215723 3.257042 0.579709 9 1 0 -1.128459 2.963107 1.609638 10 1 0 -0.548589 4.028546 0.245835 11 6 0 -2.461079 0.080012 -0.076490 12 1 0 -2.439131 -0.438657 0.874287 13 1 0 -3.185459 -0.431812 -0.699261 14 6 0 -2.993712 1.551999 0.190550 15 1 0 -3.187048 1.643501 1.252306 16 1 0 -3.946006 1.661447 -0.315100 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074610 0.000000 3 H 1.073201 1.825250 0.000000 4 C 1.316202 2.089188 2.094105 0.000000 5 H 2.073184 3.039810 2.421721 1.075635 0.000000 6 C 3.521844 3.777970 4.193199 2.898154 3.201294 7 H 3.981482 4.468723 4.489805 3.201000 3.136598 8 C 3.682007 3.707956 4.232395 3.521834 3.980218 9 H 3.707026 3.419524 4.346230 3.778460 4.467984 10 H 4.233237 4.348889 4.553216 4.192784 4.487208 11 C 2.494174 2.735992 3.480821 1.511700 2.212415 12 H 2.635979 2.473625 3.697190 2.123784 3.039206 13 H 3.287654 3.654127 4.179271 2.132702 2.440097 14 C 3.472717 3.591532 4.397683 2.624466 3.143876 15 H 3.895754 3.707426 4.883238 3.317063 4.034385 16 H 4.373690 4.588974 5.269347 3.333162 3.615947 6 7 8 9 10 6 C 0.000000 7 H 1.075643 0.000000 8 C 1.316157 2.073238 0.000000 9 H 2.089142 3.039840 1.074601 0.000000 10 H 2.094099 2.421874 1.073200 1.825204 0.000000 11 C 2.624297 3.141196 3.474914 3.595989 4.399140 12 H 3.320726 4.035002 3.904061 3.718951 4.891319 13 H 3.329648 3.607904 4.373016 4.592138 5.266980 14 C 1.511620 2.212347 2.493966 2.735728 3.480656 15 H 2.123703 3.039881 2.634772 2.471200 3.696334 16 H 2.132692 2.441407 3.286496 3.652055 4.178546 11 12 13 14 15 11 C 0.000000 12 H 1.083271 0.000000 13 H 1.083759 1.741581 0.000000 14 C 1.588003 2.176642 2.182667 0.000000 15 H 2.176517 2.244473 2.848779 1.083087 0.000000 16 H 2.182402 2.845303 2.260032 1.083754 1.741580 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.840205 -1.115808 -0.206032 2 1 0 1.708835 -1.192893 -1.269793 3 1 0 2.275331 -1.965910 0.283611 4 6 0 1.448944 -0.049816 0.459524 5 1 0 1.568095 -0.012366 1.527884 6 6 0 -1.449209 -0.047570 0.458807 7 1 0 -1.568499 -0.007035 1.527046 8 6 0 -1.841802 -1.114695 -0.204055 9 1 0 -1.710689 -1.194544 -1.267634 10 1 0 -2.277882 -1.963103 0.287673 11 6 0 0.794858 1.148673 -0.189345 12 1 0 1.125554 1.210444 -1.219053 13 1 0 1.129518 2.053164 0.305056 14 6 0 -0.793140 1.148059 -0.193145 15 1 0 -1.118905 1.204365 -1.224545 16 1 0 -1.130492 2.054818 0.295225 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9598825 2.6387715 1.9669924 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8312969060 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.679953169 A.U. after 12 cycles Convg = 0.2050D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000541012 0.000530217 -0.001124941 2 1 0.000406305 -0.001410086 -0.000037587 3 1 -0.000071381 -0.000851602 -0.000214496 4 6 -0.000095740 0.002806064 0.001920371 5 1 0.000038350 0.000446008 -0.000018713 6 6 0.001830672 -0.002705957 0.000875551 7 1 0.000313169 -0.000293437 -0.000154955 8 6 -0.000168294 -0.000331382 -0.001259663 9 1 -0.000551602 0.001254882 0.000435701 10 1 -0.000630103 0.000654602 0.000051229 11 6 -0.000963598 0.000528022 0.000018805 12 1 0.000234004 -0.000164670 -0.000174314 13 1 0.000552504 -0.000696733 -0.000176220 14 6 -0.000354462 -0.001039440 -0.000316154 15 1 0.000060714 0.000373077 0.000033324 16 1 -0.000059528 0.000900436 0.000142063 ------------------------------------------------------------------- Cartesian Forces: Max 0.002806064 RMS 0.000880798 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001920853 RMS 0.000663303 Search for a local minimum. Step number 3 out of a maximum of 98 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 2 3 DE= -1.27D-03 DEPred=-8.41D-04 R= 1.51D+00 SS= 1.41D+00 RLast= 4.78D-01 DXNew= 8.4853D-01 1.4336D+00 Trust test= 1.51D+00 RLast= 4.78D-01 DXMaxT set to 8.49D-01 Eigenvalues --- 0.00286 0.00372 0.01337 0.01909 0.01986 Eigenvalues --- 0.03090 0.03195 0.03915 0.04346 0.05313 Eigenvalues --- 0.05410 0.05637 0.06351 0.06610 0.07133 Eigenvalues --- 0.07804 0.09262 0.09760 0.10196 0.10940 Eigenvalues --- 0.12225 0.13041 0.13961 0.15994 0.15994 Eigenvalues --- 0.19042 0.19711 0.25778 0.29450 0.30941 Eigenvalues --- 0.35592 0.35593 0.35615 0.35633 0.36491 Eigenvalues --- 0.36500 0.36662 0.36662 0.36772 0.36782 Eigenvalues --- 0.59960 0.633561000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-1.79902285D-04. DIIS coeffs: 2.19724 -1.30932 0.11208 Iteration 1 RMS(Cart)= 0.07450494 RMS(Int)= 0.03791181 Iteration 2 RMS(Cart)= 0.03340870 RMS(Int)= 0.01446207 Iteration 3 RMS(Cart)= 0.02030845 RMS(Int)= 0.00130931 Iteration 4 RMS(Cart)= 0.00007608 RMS(Int)= 0.00130865 Iteration 5 RMS(Cart)= 0.00000006 RMS(Int)= 0.00130865 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03072 0.00003 0.00015 0.00013 0.00028 2.03100 R2 2.02806 0.00006 -0.00042 -0.00007 -0.00049 2.02756 R3 2.48726 -0.00072 0.00363 -0.00325 0.00106 2.48832 R4 6.95799 0.00006 0.44253 0.12736 0.56827 7.52625 R5 2.03266 0.00005 -0.00065 0.00051 -0.00014 2.03252 R6 2.85670 -0.00058 0.00168 -0.00345 -0.00109 2.85561 R7 2.03267 0.00005 -0.00064 0.00053 -0.00011 2.03256 R8 2.48718 -0.00067 0.00356 -0.00316 0.00105 2.48823 R9 2.85655 -0.00059 0.00153 -0.00360 -0.00134 2.85521 R10 2.03070 0.00003 0.00014 0.00012 0.00027 2.03097 R11 2.02805 0.00006 -0.00042 -0.00006 -0.00048 2.02757 R12 2.04709 -0.00007 0.00020 -0.00046 -0.00026 2.04683 R13 2.04801 0.00006 0.00124 -0.00029 0.00095 2.04896 R14 3.00089 -0.00134 -0.00874 0.00042 -0.00669 2.99420 R15 2.04674 0.00005 -0.00017 -0.00003 -0.00020 2.04654 R16 2.04800 0.00008 0.00121 -0.00023 0.00098 2.04898 A1 2.03128 -0.00040 0.00213 0.00225 0.00029 2.03157 A2 2.12036 0.00035 -0.00567 -0.00038 -0.00416 2.11620 A3 1.44880 0.00192 0.04131 0.04216 0.08243 1.53123 A4 2.13100 0.00008 0.00319 -0.00136 0.00391 2.13491 A5 1.98826 0.00015 0.03004 0.00929 0.03952 2.02778 A6 1.26843 -0.00110 -0.07968 -0.03706 -0.11880 1.14963 A7 2.09153 -0.00070 0.00324 -0.00127 0.00104 2.09257 A8 2.15756 0.00143 -0.00407 0.00276 -0.00072 2.15684 A9 2.03382 -0.00071 0.00205 -0.00132 -0.00017 2.03365 A10 2.09167 -0.00070 0.00335 -0.00117 0.00115 2.09282 A11 2.03381 -0.00071 0.00194 -0.00111 -0.00017 2.03364 A12 2.15741 0.00142 -0.00407 0.00246 -0.00082 2.15660 A13 1.26844 -0.00111 -0.07965 -0.03700 -0.11873 1.14971 A14 1.44792 0.00190 0.04088 0.04124 0.08119 1.52912 A15 1.98925 0.00017 0.03053 0.01021 0.04086 2.03011 A16 2.12037 0.00034 -0.00561 -0.00036 -0.00411 2.11626 A17 2.13106 0.00008 0.00321 -0.00139 0.00398 2.13504 A18 2.03122 -0.00039 0.00204 0.00225 0.00016 2.03137 A19 1.89772 -0.00005 -0.00216 -0.00359 -0.00584 1.89188 A20 1.90948 -0.00038 0.00256 -0.01242 -0.00984 1.89964 A21 2.01906 -0.00056 0.01293 -0.00845 0.00460 2.02366 A22 1.86688 -0.00019 -0.00013 -0.00135 -0.00156 1.86532 A23 1.87866 0.00079 -0.00558 0.01182 0.00649 1.88514 A24 1.88621 0.00042 -0.00855 0.01479 0.00591 1.89212 A25 2.01894 -0.00057 0.01277 -0.00863 0.00429 2.02322 A26 1.89789 -0.00006 -0.00196 -0.00388 -0.00586 1.89203 A27 1.90957 -0.00039 0.00260 -0.01227 -0.00974 1.89983 A28 1.87867 0.00083 -0.00562 0.01240 0.00696 1.88563 A29 1.88586 0.00043 -0.00884 0.01469 0.00556 1.89142 A30 1.86711 -0.00020 0.00015 -0.00149 -0.00143 1.86569 D1 3.11140 0.00073 -0.00109 0.00124 -0.00096 3.11044 D2 -0.00388 -0.00002 -0.03758 -0.00684 -0.04514 -0.04902 D3 0.00665 -0.00028 0.01307 -0.01580 -0.00229 0.00436 D4 -3.10863 -0.00103 -0.02342 -0.02388 -0.04646 3.12809 D5 1.88811 -0.00073 0.00308 -0.02531 -0.02006 1.86804 D6 -1.22718 -0.00148 -0.03340 -0.03339 -0.06424 -1.29142 D7 -2.19910 0.00011 -0.00388 0.00840 0.00677 -2.19232 D8 0.00253 0.00000 0.00165 0.00245 0.00409 0.00662 D9 2.02343 0.00041 0.02203 0.02362 0.04971 2.07314 D10 2.06282 -0.00030 -0.02450 -0.01306 -0.03932 2.02350 D11 -2.01874 -0.00040 -0.01897 -0.01902 -0.04200 -2.06074 D12 0.00216 0.00000 0.00141 0.00215 0.00362 0.00577 D13 0.00211 0.00000 0.00134 0.00199 0.00323 0.00535 D14 2.20374 -0.00010 0.00688 -0.00397 0.00055 2.20429 D15 -2.05855 0.00031 0.02726 0.01720 0.04617 -2.01238 D16 -0.47026 0.00054 0.09408 0.04184 0.13590 -0.33436 D17 -2.50345 0.00100 0.09402 0.05237 0.14635 -2.35711 D18 1.64519 0.00115 0.09404 0.04871 0.14304 1.78823 D19 2.69684 -0.00019 0.05866 0.03401 0.09308 2.78992 D20 0.66365 0.00027 0.05860 0.04453 0.10353 0.76718 D21 -1.47089 0.00042 0.05862 0.04087 0.10022 -1.37068 D22 -1.88972 0.00072 -0.00404 0.02377 0.01767 -1.87206 D23 -3.11189 -0.00071 0.00071 -0.00161 0.00027 -3.11161 D24 -0.00710 0.00029 -0.01342 0.01540 0.00155 -0.00555 D25 1.22540 0.00147 0.03233 0.03165 0.06152 1.28692 D26 0.00324 0.00004 0.03708 0.00627 0.04413 0.04736 D27 3.10802 0.00105 0.02294 0.02328 0.04541 -3.12975 D28 1.46516 -0.00043 -0.06215 -0.04662 -0.10943 1.35573 D29 -2.70251 0.00021 -0.06219 -0.03935 -0.10190 -2.80441 D30 -0.66889 -0.00028 -0.06167 -0.05013 -0.11214 -0.78104 D31 -1.65077 -0.00116 -0.09745 -0.05426 -0.15194 -1.80270 D32 0.46474 -0.00052 -0.09750 -0.04699 -0.14440 0.32034 D33 2.49836 -0.00101 -0.09697 -0.05777 -0.15465 2.34371 D34 0.00519 0.00002 0.00325 0.00521 0.00853 0.01373 D35 -2.12062 -0.00015 0.00146 0.00659 0.00790 -2.11272 D36 2.15180 -0.00055 0.00871 -0.00541 0.00313 2.15493 D37 2.13086 0.00018 0.00491 0.00389 0.00904 2.13989 D38 0.00504 0.00002 0.00313 0.00527 0.00840 0.01345 D39 -2.00572 -0.00039 0.01037 -0.00673 0.00363 -2.00209 D40 -2.14167 0.00058 -0.00250 0.01581 0.01358 -2.12809 D41 2.01571 0.00041 -0.00428 0.01719 0.01295 2.02865 D42 0.00494 0.00001 0.00296 0.00519 0.00817 0.01312 Item Value Threshold Converged? Maximum Force 0.001921 0.000450 NO RMS Force 0.000663 0.000300 NO Maximum Displacement 0.462668 0.001800 NO RMS Displacement 0.107623 0.001200 NO Predicted change in Energy=-9.456965D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031072 -0.308890 -0.063940 2 1 0 0.025391 -0.453470 1.001034 3 1 0 0.983743 -0.388258 -0.551091 4 6 0 -1.072004 -0.012006 -0.718878 5 1 0 -1.036254 0.156295 -1.780591 6 6 0 -2.051349 2.681467 -0.237155 7 1 0 -2.044223 2.905944 -1.289032 8 6 0 -1.306265 3.385253 0.589445 9 1 0 -1.275935 3.162082 1.640323 10 1 0 -0.675738 4.185757 0.253530 11 6 0 -2.430393 0.090509 -0.064841 12 1 0 -2.393986 -0.433103 0.882620 13 1 0 -3.156303 -0.426442 -0.682448 14 6 0 -2.959926 1.558922 0.206958 15 1 0 -3.134482 1.660900 1.270904 16 1 0 -3.920960 1.671641 -0.282287 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074758 0.000000 3 H 1.072939 1.825317 0.000000 4 C 1.316761 2.087406 2.096620 0.000000 5 H 2.074240 3.039134 2.426643 1.075563 0.000000 6 C 3.648111 3.959014 4.328227 2.906195 3.128754 7 H 4.017817 4.562167 4.534854 3.128053 2.969545 8 C 3.982722 4.083934 4.558985 3.648007 4.014492 9 H 4.081718 3.895428 4.744824 3.960082 4.560137 10 H 4.560945 4.751081 4.931826 4.327103 4.528154 11 C 2.493658 2.731827 3.481664 1.511124 2.211729 12 H 2.606206 2.422359 3.669686 2.118905 3.046887 13 H 3.248958 3.599725 4.142305 2.125415 2.457663 14 C 3.536689 3.686786 4.463034 2.624735 3.101326 15 H 3.960127 3.811586 4.947574 3.318382 3.997250 16 H 4.425916 4.662263 5.326495 3.337938 3.586463 6 7 8 9 10 6 C 0.000000 7 H 1.075586 0.000000 8 C 1.316713 2.074366 0.000000 9 H 2.087386 3.039242 1.074742 0.000000 10 H 2.096656 2.426968 1.072944 1.825196 0.000000 11 C 2.624201 3.094260 3.542188 3.697961 4.466680 12 H 3.327438 3.998455 3.981072 3.840508 4.968098 13 H 3.328409 3.565033 4.423729 4.669963 5.319929 14 C 1.510912 2.211553 2.493266 2.731388 3.481371 15 H 2.118720 3.048290 2.603874 2.417481 3.668157 16 H 2.125378 2.461541 3.245461 3.593605 4.139970 11 12 13 14 15 11 C 0.000000 12 H 1.083134 0.000000 13 H 1.084261 1.740865 0.000000 14 C 1.584461 2.178295 2.184325 0.000000 15 H 2.178551 2.254761 2.858856 1.082982 0.000000 16 H 2.183815 2.849316 2.268652 1.084275 1.740995 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.989717 -1.066040 -0.223010 2 1 0 1.945916 -1.086158 -1.296687 3 1 0 2.463272 -1.904088 0.250929 4 6 0 1.452723 -0.079499 0.464183 5 1 0 1.484067 -0.095720 1.539167 6 6 0 -1.453467 -0.074333 0.462346 7 1 0 -1.485450 -0.082709 1.537425 8 6 0 -1.993002 -1.063966 -0.218286 9 1 0 -1.949505 -1.091236 -1.291801 10 1 0 -2.468539 -1.897813 0.261061 11 6 0 0.794080 1.121730 -0.173573 12 1 0 1.135364 1.194473 -1.198957 13 1 0 1.132217 2.017635 0.334993 14 6 0 -0.790348 1.119791 -0.183562 15 1 0 -1.119287 1.177873 -1.213744 16 1 0 -1.136283 2.021644 0.309025 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2232555 2.4191084 1.8810506 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4451023843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.681345273 A.U. after 12 cycles Convg = 0.3935D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001035257 0.002347105 -0.000360822 2 1 0.000439299 -0.002159053 -0.000309556 3 1 -0.000021525 0.000202192 -0.000445067 4 6 0.000692282 0.000571494 0.001580258 5 1 0.000092335 0.000650929 -0.000057128 6 6 0.000991926 -0.000498110 0.001244179 7 1 0.000479338 -0.000388958 -0.000253680 8 6 0.000682278 -0.002158051 -0.001151937 9 1 -0.000991640 0.001854662 0.000402461 10 1 -0.000010161 0.000026083 -0.000493637 11 6 -0.001037595 0.001385309 0.000093879 12 1 -0.000248969 0.000203387 0.000133904 13 1 -0.000007502 -0.000236792 -0.000106507 14 6 0.000198560 -0.001703512 -0.000461083 15 1 0.000003359 -0.000285028 0.000140330 16 1 -0.000226727 0.000188342 0.000044407 ------------------------------------------------------------------- Cartesian Forces: Max 0.002347105 RMS 0.000874176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002345389 RMS 0.000683416 Search for a local minimum. Step number 4 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.39D-03 DEPred=-9.46D-04 R= 1.47D+00 SS= 1.41D+00 RLast= 7.66D-01 DXNew= 1.4270D+00 2.2974D+00 Trust test= 1.47D+00 RLast= 7.66D-01 DXMaxT set to 1.43D+00 Eigenvalues --- 0.00153 0.00367 0.01305 0.01965 0.01993 Eigenvalues --- 0.03081 0.03088 0.03802 0.04212 0.04908 Eigenvalues --- 0.05093 0.05346 0.05793 0.06874 0.06911 Eigenvalues --- 0.08657 0.09753 0.09844 0.10542 0.11046 Eigenvalues --- 0.12550 0.12973 0.13390 0.15997 0.15998 Eigenvalues --- 0.17976 0.19079 0.25599 0.29444 0.31111 Eigenvalues --- 0.35592 0.35593 0.35614 0.35638 0.36491 Eigenvalues --- 0.36502 0.36662 0.36663 0.36772 0.36784 Eigenvalues --- 0.60472 0.626761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-1.54461531D-04. DIIS coeffs: 1.77085 -0.48313 -0.53933 0.25161 EnCoef did 100 forward-backward iterations Matrix for removal 3 Erem= -231.679953168945 Crem= 0.000D+00 En-DIIS coeffs: 0.80118 0.00000 0.00280 0.19602 Iteration 1 RMS(Cart)= 0.10578069 RMS(Int)= 0.04718617 Iteration 2 RMS(Cart)= 0.03612636 RMS(Int)= 0.02247994 Iteration 3 RMS(Cart)= 0.03140344 RMS(Int)= 0.00139795 Iteration 4 RMS(Cart)= 0.00037569 RMS(Int)= 0.00137757 Iteration 5 RMS(Cart)= 0.00000027 RMS(Int)= 0.00137757 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03100 -0.00002 -0.00008 0.00023 0.00015 2.03115 R2 2.02756 0.00017 0.00027 -0.00020 0.00006 2.02762 R3 2.48832 -0.00074 -0.00087 0.00049 0.00014 2.48845 R4 7.52625 -0.00102 -0.23104 0.89011 0.65814 8.18439 R5 2.03252 0.00016 0.00014 0.00052 0.00066 2.03318 R6 2.85561 0.00033 -0.00022 0.00224 0.00240 2.85801 R7 2.03256 0.00017 0.00013 0.00062 0.00074 2.03331 R8 2.48823 -0.00070 -0.00084 0.00053 0.00019 2.48841 R9 2.85521 0.00032 -0.00016 0.00155 0.00182 2.85703 R10 2.03097 -0.00002 -0.00008 0.00020 0.00012 2.03109 R11 2.02757 0.00017 0.00027 -0.00020 0.00006 2.02764 R12 2.04683 0.00001 0.00001 -0.00007 -0.00005 2.04677 R13 2.04896 0.00018 -0.00035 0.00230 0.00195 2.05090 R14 2.99420 -0.00220 0.00117 -0.02369 -0.02159 2.97261 R15 2.04654 0.00011 0.00014 0.00002 0.00016 2.04670 R16 2.04898 0.00020 -0.00034 0.00241 0.00207 2.05105 A1 2.03157 -0.00048 -0.00063 0.00273 -0.00202 2.02955 A2 2.11620 0.00073 0.00209 -0.00551 0.00024 2.11643 A3 1.53123 0.00235 -0.02522 0.16121 0.13415 1.66538 A4 2.13491 -0.00023 -0.00138 0.00336 0.00223 2.13714 A5 2.02778 -0.00067 -0.01446 0.04602 0.03080 2.05859 A6 1.14963 -0.00082 0.04191 -0.19457 -0.15425 0.99538 A7 2.09257 -0.00069 -0.00130 0.00102 0.00001 2.09258 A8 2.15684 0.00140 0.00191 -0.00021 0.00117 2.15800 A9 2.03365 -0.00072 -0.00081 -0.00143 -0.00196 2.03170 A10 2.09282 -0.00069 -0.00133 0.00138 0.00016 2.09298 A11 2.03364 -0.00069 -0.00078 -0.00108 -0.00178 2.03186 A12 2.15660 0.00138 0.00193 -0.00090 0.00086 2.15746 A13 1.14971 -0.00081 0.04188 -0.19394 -0.15361 0.99610 A14 1.52912 0.00227 -0.02489 0.15697 0.13042 1.65954 A15 2.03011 -0.00061 -0.01483 0.05031 0.03448 2.06459 A16 2.11626 0.00070 0.00206 -0.00509 0.00049 2.11675 A17 2.13504 -0.00022 -0.00140 0.00308 0.00220 2.13724 A18 2.03137 -0.00046 -0.00058 0.00258 -0.00225 2.02913 A19 1.89188 0.00036 0.00225 -0.00033 0.00135 1.89323 A20 1.89964 0.00004 0.00247 -0.01017 -0.00818 1.89146 A21 2.02366 -0.00044 -0.00658 0.00596 0.00114 2.02480 A22 1.86532 -0.00007 0.00089 -0.00140 -0.00028 1.86503 A23 1.88514 0.00021 0.00000 0.00319 0.00256 1.88770 A24 1.89212 -0.00007 0.00142 0.00232 0.00336 1.89548 A25 2.02322 -0.00042 -0.00650 0.00537 0.00071 2.02393 A26 1.89203 0.00035 0.00216 -0.00043 0.00128 1.89331 A27 1.89983 0.00000 0.00244 -0.00986 -0.00805 1.89178 A28 1.88563 0.00023 -0.00003 0.00445 0.00370 1.88934 A29 1.89142 -0.00007 0.00157 0.00129 0.00251 1.89393 A30 1.86569 -0.00007 0.00078 -0.00118 -0.00016 1.86553 D1 3.11044 0.00088 0.00141 0.00507 0.00505 3.11549 D2 -0.04902 0.00064 0.01533 -0.03850 -0.02452 -0.07354 D3 0.00436 0.00004 -0.00281 -0.01507 -0.01751 -0.01314 D4 3.12809 -0.00021 0.01110 -0.05864 -0.04707 3.08102 D5 1.86804 -0.00114 0.00342 -0.06237 -0.05815 1.80990 D6 -1.29142 -0.00139 0.01734 -0.10593 -0.08772 -1.37913 D7 -2.19232 0.00021 -0.00005 0.03672 0.04072 -2.15160 D8 0.00662 0.00001 -0.00116 0.01227 0.01110 0.01772 D9 2.07314 0.00058 -0.01459 0.11100 0.10058 2.17371 D10 2.02350 -0.00036 0.01352 -0.06326 -0.04973 1.97377 D11 -2.06074 -0.00056 0.01241 -0.08771 -0.07935 -2.14009 D12 0.00577 0.00001 -0.00102 0.01101 0.01012 0.01590 D13 0.00535 0.00000 -0.00093 0.00919 0.00801 0.01336 D14 2.20429 -0.00020 -0.00204 -0.01526 -0.02161 2.18268 D15 -2.01238 0.00037 -0.01547 0.08346 0.06787 -1.94451 D16 -0.33436 0.00052 -0.04584 0.21868 0.17257 -0.16179 D17 -2.35711 0.00038 -0.04951 0.22597 0.17653 -2.18057 D18 1.78823 0.00076 -0.04862 0.22672 0.17777 1.96599 D19 2.78992 0.00028 -0.03234 0.17650 0.14396 2.93389 D20 0.76718 0.00015 -0.03601 0.18378 0.14793 0.91511 D21 -1.37068 0.00053 -0.03512 0.18453 0.14916 -1.22151 D22 -1.87206 0.00109 -0.00273 0.05443 0.05102 -1.82104 D23 -3.11161 -0.00086 -0.00118 -0.00727 -0.00692 -3.11853 D24 -0.00555 -0.00001 0.00304 0.01287 0.01557 0.01003 D25 1.28692 0.00135 -0.01655 0.09754 0.08025 1.36717 D26 0.04736 -0.00060 -0.01500 0.03584 0.02231 0.06968 D27 -3.12975 0.00025 -0.01077 0.05598 0.04481 -3.08495 D28 1.35573 -0.00054 0.03771 -0.21068 -0.17265 1.18308 D29 -2.80441 -0.00026 0.03488 -0.20147 -0.16630 -2.97072 D30 -0.78104 -0.00015 0.03836 -0.20839 -0.17011 -0.95114 D31 -1.80270 -0.00079 0.05111 -0.25241 -0.20092 -2.00362 D32 0.32034 -0.00051 0.04828 -0.24321 -0.19458 0.12576 D33 2.34371 -0.00040 0.05176 -0.25013 -0.19838 2.14534 D34 0.01373 0.00005 -0.00239 0.02533 0.02308 0.03680 D35 -2.11272 -0.00030 -0.00081 0.01876 0.01803 -2.09469 D36 2.15493 -0.00030 -0.00254 0.01715 0.01496 2.16989 D37 2.13989 0.00038 -0.00389 0.03145 0.02763 2.16752 D38 0.01345 0.00003 -0.00231 0.02488 0.02258 0.03603 D39 -2.00209 0.00003 -0.00404 0.02328 0.01951 -1.98258 D40 -2.12809 0.00037 -0.00210 0.03268 0.03039 -2.09770 D41 2.02865 0.00002 -0.00052 0.02611 0.02535 2.05400 D42 0.01312 0.00003 -0.00225 0.02450 0.02227 0.03539 Item Value Threshold Converged? Maximum Force 0.002345 0.000450 NO RMS Force 0.000683 0.000300 NO Maximum Displacement 0.622973 0.001800 NO RMS Displacement 0.140363 0.001200 NO Predicted change in Energy=-7.284390D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.031283 -0.486136 -0.115047 2 1 0 0.008827 -0.783134 0.917699 3 1 0 0.969985 -0.600484 -0.622031 4 6 0 -1.037503 0.002809 -0.708914 5 1 0 -0.983893 0.315628 -1.736951 6 6 0 -2.018781 2.688010 -0.230508 7 1 0 -1.915971 2.804769 -1.295181 8 6 0 -1.421886 3.533523 0.583627 9 1 0 -1.492536 3.425157 1.650620 10 1 0 -0.832271 4.356435 0.228026 11 6 0 -2.392134 0.105674 -0.044286 12 1 0 -2.353968 -0.428487 0.897165 13 1 0 -3.118601 -0.406120 -0.667319 14 6 0 -2.912443 1.562775 0.239580 15 1 0 -3.063162 1.667184 1.307013 16 1 0 -3.884557 1.678997 -0.228944 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074838 0.000000 3 H 1.072972 1.824267 0.000000 4 C 1.316833 2.087674 2.097980 0.000000 5 H 2.074604 3.039726 2.428981 1.075913 0.000000 6 C 3.780383 4.180718 4.460964 2.898634 2.994755 7 H 4.001821 4.634083 4.514158 2.994393 2.694393 8 C 4.330993 4.559832 4.925918 3.779464 3.991461 9 H 4.553880 4.527800 5.237818 4.181737 4.626394 10 H 4.930915 5.253405 5.342450 4.458030 4.495803 11 C 2.495635 2.734960 3.483718 1.512394 2.211862 12 H 2.591779 2.389350 3.658715 2.120987 3.060944 13 H 3.198934 3.526362 4.093454 2.121303 2.494396 14 C 3.604070 3.807486 4.527175 2.616971 3.030075 15 H 4.029223 3.948765 5.012964 3.307175 3.926294 16 H 4.476000 4.747138 5.377465 3.338517 3.542134 6 7 8 9 10 6 C 0.000000 7 H 1.075980 0.000000 8 C 1.316811 2.074879 0.000000 9 H 2.087813 3.040053 1.074807 0.000000 10 H 2.098024 2.429451 1.072979 1.824008 0.000000 11 C 2.615822 3.012736 3.617430 3.834181 4.536110 12 H 3.331148 3.930924 4.082231 4.019992 5.065451 13 H 3.312710 3.485733 4.468165 4.763991 5.358254 14 C 1.511876 2.211560 2.494790 2.734161 3.483072 15 H 2.120563 3.062933 2.588493 2.382310 3.656933 16 H 2.121139 2.505904 3.188148 3.507649 4.085823 11 12 13 14 15 11 C 0.000000 12 H 1.083105 0.000000 13 H 1.085292 1.741487 0.000000 14 C 1.573036 2.170124 2.177502 0.000000 15 H 2.171314 2.250061 2.863503 1.083065 0.000000 16 H 2.176412 2.837660 2.264194 1.085370 1.741836 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.162262 -0.988948 -0.255687 2 1 0 2.261246 -0.881239 -1.320523 3 1 0 2.665518 -1.827406 0.185891 4 6 0 1.448118 -0.139870 0.453618 5 1 0 1.344105 -0.282302 1.514977 6 6 0 -1.450488 -0.127665 0.449664 7 1 0 -1.350091 -0.249834 1.513961 8 6 0 -2.168716 -0.985296 -0.245036 9 1 0 -2.266521 -0.896261 -1.311675 10 1 0 -2.676854 -1.813100 0.210836 11 6 0 0.790521 1.091932 -0.127388 12 1 0 1.144832 1.223727 -1.142380 13 1 0 1.124401 1.956523 0.437293 14 6 0 -0.782282 1.086778 -0.153991 15 1 0 -1.104410 1.179448 -1.183882 16 1 0 -1.138712 1.968862 0.368420 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6460432 2.2028325 1.7877581 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2579367274 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682370883 A.U. after 12 cycles Convg = 0.6323D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000837061 0.001565018 0.000335811 2 1 0.000122241 -0.001954448 -0.000650967 3 1 0.000211565 0.001649904 -0.000273231 4 6 -0.000166516 -0.000902197 0.001055961 5 1 0.000043452 0.000067993 0.000193101 6 6 -0.000655935 0.000263551 0.000945343 7 1 0.000099740 -0.000053913 0.000149886 8 6 0.000467230 -0.001660396 -0.000295872 9 1 -0.001051476 0.001497912 -0.000007792 10 1 0.000971946 -0.000852620 -0.000784637 11 6 0.000404184 -0.000233143 -0.000508412 12 1 0.000005695 -0.000412477 -0.000163446 13 1 0.000212587 -0.000197734 -0.000073513 14 6 0.000315955 0.000576406 -0.000155891 15 1 -0.000065825 0.000415381 0.000039622 16 1 -0.000077783 0.000230761 0.000194036 ------------------------------------------------------------------- Cartesian Forces: Max 0.001954448 RMS 0.000706903 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001914038 RMS 0.000580278 Search for a local minimum. Step number 5 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.03D-03 DEPred=-7.28D-04 R= 1.41D+00 SS= 1.41D+00 RLast= 9.68D-01 DXNew= 2.4000D+00 2.9032D+00 Trust test= 1.41D+00 RLast= 9.68D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00122 0.00368 0.01236 0.01939 0.02008 Eigenvalues --- 0.02967 0.03079 0.03698 0.03757 0.04083 Eigenvalues --- 0.04862 0.05110 0.05315 0.06609 0.07290 Eigenvalues --- 0.09766 0.09842 0.10502 0.10579 0.10901 Eigenvalues --- 0.12034 0.12532 0.13393 0.15846 0.15983 Eigenvalues --- 0.16089 0.19338 0.26203 0.29451 0.31234 Eigenvalues --- 0.35592 0.35593 0.35615 0.35639 0.36491 Eigenvalues --- 0.36512 0.36662 0.36664 0.36772 0.36778 Eigenvalues --- 0.61071 0.614981000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.00060295D-04. DIIS coeffs: 1.76077 -1.00105 -0.50934 1.28420 -0.53458 Iteration 1 RMS(Cart)= 0.06190189 RMS(Int)= 0.00348157 Iteration 2 RMS(Cart)= 0.00478016 RMS(Int)= 0.00114296 Iteration 3 RMS(Cart)= 0.00000895 RMS(Int)= 0.00114295 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00114295 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03115 -0.00009 -0.00005 -0.00032 -0.00037 2.03078 R2 2.02762 0.00014 0.00022 0.00040 0.00062 2.02824 R3 2.48845 -0.00066 -0.00230 0.00129 -0.00188 2.48657 R4 8.18439 -0.00088 0.18350 0.04345 0.22845 8.41285 R5 2.03318 -0.00016 0.00094 -0.00156 -0.00062 2.03256 R6 2.85801 -0.00043 0.00139 -0.00241 -0.00168 2.85633 R7 2.03331 -0.00014 0.00099 -0.00150 -0.00051 2.03280 R8 2.48841 -0.00067 -0.00226 0.00140 -0.00176 2.48665 R9 2.85703 -0.00038 0.00111 -0.00277 -0.00231 2.85472 R10 2.03109 -0.00009 -0.00006 -0.00032 -0.00039 2.03070 R11 2.02764 0.00014 0.00022 0.00041 0.00063 2.02826 R12 2.04677 0.00006 -0.00009 0.00044 0.00035 2.04712 R13 2.05090 -0.00001 0.00038 0.00044 0.00082 2.05172 R14 2.97261 0.00128 -0.00587 0.00499 -0.00238 2.97023 R15 2.04670 0.00009 0.00012 0.00034 0.00045 2.04715 R16 2.05105 0.00001 0.00046 0.00048 0.00094 2.05199 A1 2.02955 -0.00015 -0.00247 0.00139 0.00168 2.03123 A2 2.11643 0.00078 0.00405 -0.00192 0.00276 2.11919 A3 1.66538 0.00191 0.06065 0.02556 0.08585 1.75123 A4 2.13714 -0.00063 -0.00109 0.00049 -0.00439 2.13275 A5 2.05859 -0.00161 -0.00137 -0.01688 -0.01772 2.04087 A6 0.99538 -0.00020 -0.04986 -0.01537 -0.06400 0.93138 A7 2.09258 -0.00044 -0.00108 -0.00218 -0.00185 2.09073 A8 2.15800 0.00083 0.00125 0.00363 0.00403 2.16204 A9 2.03170 -0.00038 -0.00165 -0.00178 -0.00205 2.02965 A10 2.09298 -0.00043 -0.00106 -0.00218 -0.00193 2.09105 A11 2.03186 -0.00033 -0.00146 -0.00146 -0.00165 2.03022 A12 2.15746 0.00077 0.00105 0.00332 0.00373 2.16119 A13 0.99610 -0.00015 -0.04940 -0.01321 -0.06134 0.93476 A14 1.65954 0.00168 0.05835 0.01967 0.07777 1.73731 A15 2.06459 -0.00142 0.00084 -0.01183 -0.01077 2.05382 A16 2.11675 0.00069 0.00419 -0.00058 0.00403 2.12078 A17 2.13724 -0.00059 -0.00114 -0.00082 -0.00539 2.13185 A18 2.02913 -0.00010 -0.00256 0.00136 0.00140 2.03053 A19 1.89323 -0.00012 0.00221 -0.00205 0.00001 1.89324 A20 1.89146 0.00000 -0.00748 0.00338 -0.00414 1.88732 A21 2.02480 -0.00039 -0.00072 -0.00392 -0.00436 2.02045 A22 1.86503 -0.00019 -0.00096 -0.00062 -0.00162 1.86341 A23 1.88770 0.00054 0.00310 0.00384 0.00680 1.89451 A24 1.89548 0.00017 0.00395 -0.00045 0.00341 1.89888 A25 2.02393 -0.00032 -0.00086 -0.00446 -0.00503 2.01890 A26 1.89331 -0.00009 0.00216 -0.00247 -0.00039 1.89292 A27 1.89178 -0.00007 -0.00744 0.00417 -0.00338 1.88839 A28 1.88934 0.00052 0.00376 0.00487 0.00848 1.89781 A29 1.89393 0.00015 0.00349 -0.00152 0.00188 1.89581 A30 1.86553 -0.00018 -0.00101 -0.00034 -0.00139 1.86414 D1 3.11549 0.00076 0.00250 0.01476 0.01839 3.13388 D2 -0.07354 0.00088 0.01548 0.00597 0.02208 -0.05146 D3 -0.01314 0.00067 -0.01858 0.01828 -0.00128 -0.01443 D4 3.08102 0.00080 -0.00561 0.00950 0.00241 3.08342 D5 1.80990 -0.00118 -0.04122 -0.01124 -0.05339 1.75650 D6 -1.37913 -0.00106 -0.02825 -0.02002 -0.04970 -1.42884 D7 -2.15160 0.00035 0.03038 0.02592 0.05634 -2.09527 D8 0.01772 0.00004 0.00660 0.01539 0.02200 0.03972 D9 2.17371 0.00043 0.05305 0.02544 0.07558 2.24929 D10 1.97377 -0.00006 -0.01658 0.01420 0.00073 1.97450 D11 -2.14009 -0.00037 -0.04036 0.00366 -0.03361 -2.17370 D12 0.01590 0.00003 0.00609 0.01372 0.01997 0.03587 D13 0.01336 0.00000 0.00462 0.01015 0.01457 0.02792 D14 2.18268 -0.00031 -0.01916 -0.00038 -0.01977 2.16291 D15 -1.94451 0.00008 0.02729 0.00968 0.03381 -1.91071 D16 -0.16179 -0.00015 0.04664 0.00560 0.05251 -0.10929 D17 -2.18057 0.00014 0.05066 0.00563 0.05659 -2.12398 D18 1.96599 0.00019 0.05187 0.00630 0.05841 2.02440 D19 2.93389 -0.00003 0.05929 -0.00292 0.05607 2.98996 D20 0.91511 0.00025 0.06330 -0.00289 0.06016 0.97527 D21 -1.22151 0.00030 0.06452 -0.00222 0.06198 -1.15954 D22 -1.82104 0.00102 0.03687 0.00072 0.03858 -1.78246 D23 -3.11853 -0.00070 -0.00359 -0.01740 -0.02209 -3.14063 D24 0.01003 -0.00059 0.01746 -0.02050 -0.00206 0.00796 D25 1.36717 0.00091 0.02376 0.00932 0.03459 1.40176 D26 0.06968 -0.00080 -0.01670 -0.00880 -0.02608 0.04359 D27 -3.08495 -0.00070 0.00435 -0.01190 -0.00606 -3.09100 D28 1.18308 -0.00033 -0.07833 -0.02243 -0.10043 1.08266 D29 -2.97072 0.00006 -0.07237 -0.02108 -0.09312 -3.06384 D30 -0.95114 -0.00024 -0.07646 -0.02058 -0.09675 -1.04789 D31 -2.00362 -0.00023 -0.06554 -0.03078 -0.09657 -2.10020 D32 0.12576 0.00016 -0.05959 -0.02944 -0.08927 0.03650 D33 2.14534 -0.00014 -0.06367 -0.02893 -0.09290 2.05244 D34 0.03680 0.00013 0.01381 0.02696 0.04085 0.07765 D35 -2.09469 0.00007 0.00872 0.02949 0.03825 -2.05644 D36 2.16989 -0.00007 0.00619 0.02812 0.03436 2.20425 D37 2.16752 0.00012 0.01854 0.02456 0.04315 2.21067 D38 0.03603 0.00006 0.01345 0.02709 0.04055 0.07657 D39 -1.98258 -0.00008 0.01092 0.02572 0.03666 -1.94592 D40 -2.09770 0.00028 0.02103 0.02563 0.04669 -2.05101 D41 2.05400 0.00022 0.01594 0.02816 0.04409 2.09809 D42 0.03539 0.00007 0.01341 0.02678 0.04020 0.07559 Item Value Threshold Converged? Maximum Force 0.001914 0.000450 NO RMS Force 0.000580 0.000300 NO Maximum Displacement 0.297472 0.001800 NO RMS Displacement 0.063999 0.001200 NO Predicted change in Energy=-2.074807D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.026529 -0.548069 -0.131398 2 1 0 -0.018000 -0.940549 0.868019 3 1 0 0.966060 -0.646290 -0.640912 4 6 0 -1.021202 0.014249 -0.694853 5 1 0 -0.945304 0.404810 -1.694142 6 6 0 -2.007146 2.684145 -0.221648 7 1 0 -1.858881 2.745197 -1.285342 8 6 0 -1.465857 3.587638 0.567174 9 1 0 -1.595508 3.552493 1.633347 10 1 0 -0.878379 4.400733 0.185411 11 6 0 -2.380749 0.107749 -0.040984 12 1 0 -2.355282 -0.452781 0.885662 13 1 0 -3.100756 -0.386316 -0.686187 14 6 0 -2.891652 1.561692 0.268074 15 1 0 -3.017027 1.666173 1.339016 16 1 0 -3.874457 1.685726 -0.176689 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074643 0.000000 3 H 1.073299 1.825331 0.000000 4 C 1.315835 2.088211 2.094859 0.000000 5 H 2.072343 3.038841 2.422275 1.075583 0.000000 6 C 3.819841 4.275802 4.484143 2.885195 2.913952 7 H 3.966353 4.648713 4.460691 2.916926 2.545418 8 C 4.451886 4.763536 5.029895 3.815696 3.938899 9 H 4.749730 4.823037 5.418825 4.274284 4.626322 10 H 5.040820 5.453026 5.436654 4.476215 4.416401 11 C 2.496649 2.740037 3.482760 1.511507 2.209452 12 H 2.591624 2.387702 3.660490 2.120357 3.062498 13 H 3.180230 3.496586 4.075368 2.117798 2.507554 14 C 3.623044 3.857333 4.536891 2.611587 2.996154 15 H 4.040819 4.001375 5.013241 3.293750 3.883700 16 H 4.495507 4.781318 5.392996 3.347147 3.538835 6 7 8 9 10 6 C 0.000000 7 H 1.075711 0.000000 8 C 1.315878 2.072677 0.000000 9 H 2.089134 3.039710 1.074602 0.000000 10 H 2.094394 2.421838 1.073310 1.824912 0.000000 11 C 2.609604 2.962584 3.649179 3.909763 4.553908 12 H 3.344793 3.897016 4.149398 4.144696 5.121347 13 H 3.292341 3.421639 4.476173 4.812507 5.349250 14 C 1.510655 2.209163 2.495358 2.739935 3.481415 15 H 2.119386 3.064776 2.587257 2.380241 3.658201 16 H 2.117949 2.532614 3.157840 3.457550 4.059416 11 12 13 14 15 11 C 0.000000 12 H 1.083290 0.000000 13 H 1.085724 1.740936 0.000000 14 C 1.571779 2.174214 2.179238 0.000000 15 H 2.176680 2.265701 2.884644 1.083306 0.000000 16 H 2.177060 2.830140 2.269706 1.085866 1.741531 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.220346 -0.955603 -0.275343 2 1 0 2.408672 -0.757985 -1.314736 3 1 0 2.707299 -1.816047 0.142371 4 6 0 1.439469 -0.175314 0.440759 5 1 0 1.263372 -0.401752 1.477385 6 6 0 -1.445606 -0.149913 0.433771 7 1 0 -1.281122 -0.333277 1.480899 8 6 0 -2.231489 -0.949761 -0.254826 9 1 0 -2.414224 -0.792677 -1.302061 10 1 0 -2.729026 -1.787686 0.194989 11 6 0 0.793460 1.084570 -0.088407 12 1 0 1.172967 1.272194 -1.085547 13 1 0 1.116264 1.915726 0.531088 14 6 0 -0.777277 1.075080 -0.144853 15 1 0 -1.089036 1.180587 -1.176951 16 1 0 -1.148587 1.946561 0.385952 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8395104 2.1391534 1.7566046 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0167527304 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.682842995 A.U. after 11 cycles Convg = 0.4710D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054239 -0.000292309 -0.000030372 2 1 0.000365468 -0.000851311 -0.000319408 3 1 0.000242277 0.001459835 0.000299976 4 6 -0.000513071 0.000178978 0.000643999 5 1 0.000165433 -0.000008459 0.000083238 6 6 -0.000435016 -0.000497953 -0.000079252 7 1 0.000121777 0.000124608 0.000047711 8 6 -0.000048627 0.000338872 -0.000226991 9 1 0.000012022 0.000515549 -0.000007164 10 1 0.000791296 -0.000715706 -0.000186561 11 6 0.000063885 -0.001068977 -0.000686014 12 1 -0.000328591 0.000042247 0.000028946 13 1 -0.000097425 0.000325708 -0.000022864 14 6 -0.000407851 0.001008194 0.000239956 15 1 0.000198620 -0.000165416 0.000024004 16 1 -0.000075957 -0.000393860 0.000190797 ------------------------------------------------------------------- Cartesian Forces: Max 0.001459835 RMS 0.000445042 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001411704 RMS 0.000384787 Search for a local minimum. Step number 6 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -4.72D-04 DEPred=-2.07D-04 R= 2.28D+00 SS= 1.41D+00 RLast= 4.31D-01 DXNew= 4.0363D+00 1.2934D+00 Trust test= 2.28D+00 RLast= 4.31D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00126 0.00353 0.01196 0.01657 0.02013 Eigenvalues --- 0.02886 0.02972 0.03097 0.03656 0.03791 Eigenvalues --- 0.04234 0.04897 0.05299 0.06288 0.07411 Eigenvalues --- 0.08429 0.09817 0.10872 0.11017 0.11057 Eigenvalues --- 0.11459 0.11657 0.13510 0.14951 0.15986 Eigenvalues --- 0.16026 0.19489 0.26152 0.29464 0.31451 Eigenvalues --- 0.35592 0.35593 0.35615 0.35640 0.36491 Eigenvalues --- 0.36509 0.36662 0.36663 0.36772 0.36787 Eigenvalues --- 0.61288 0.614011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-6.72563136D-05. DIIS coeffs: 1.74309 -0.64259 -0.65704 0.58276 -0.02622 Matrix for removal 3 Erem= -231.681345273243 Crem=-0.657D+00 En-DIIS coeffs: 1.74309 -0.64259 -0.65704 0.58276 -0.02622 Point # 5 is marked for removal Iteration 1 RMS(Cart)= 0.04932969 RMS(Int)= 0.00263851 Iteration 2 RMS(Cart)= 0.00145459 RMS(Int)= 0.00235737 Iteration 3 RMS(Cart)= 0.00000169 RMS(Int)= 0.00235737 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00235737 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03078 0.00000 -0.00041 0.00009 -0.00032 2.03046 R2 2.02824 -0.00006 0.00073 -0.00052 0.00021 2.02845 R3 2.48657 0.00056 -0.00189 0.00153 -0.00237 2.48420 R4 8.41285 -0.00048 -0.07016 0.03892 -0.02796 8.38488 R5 2.03256 -0.00007 -0.00034 -0.00040 -0.00073 2.03182 R6 2.85633 0.00021 -0.00036 0.00062 -0.00088 2.85545 R7 2.03280 -0.00002 -0.00026 -0.00019 -0.00044 2.03235 R8 2.48665 0.00045 -0.00180 0.00168 -0.00207 2.48458 R9 2.85472 0.00030 -0.00075 -0.00014 -0.00255 2.85217 R10 2.03070 -0.00003 -0.00042 -0.00002 -0.00044 2.03026 R11 2.02826 -0.00004 0.00073 -0.00042 0.00032 2.02858 R12 2.04712 0.00000 0.00040 -0.00016 0.00024 2.04736 R13 2.05172 -0.00007 0.00030 -0.00041 -0.00010 2.05162 R14 2.97023 0.00063 -0.00038 0.00515 0.00152 2.97175 R15 2.04715 -0.00002 0.00046 -0.00020 0.00026 2.04742 R16 2.05199 -0.00005 0.00038 -0.00034 0.00004 2.05203 A1 2.03123 -0.00009 0.00093 -0.00329 0.00503 2.03625 A2 2.11919 0.00059 0.00426 0.00251 0.00252 2.12171 A3 1.75123 0.00114 0.03233 0.02321 0.05813 1.80936 A4 2.13275 -0.00050 -0.00514 0.00086 -0.00758 2.12517 A5 2.04087 -0.00141 -0.03139 -0.01942 -0.04938 1.99149 A6 0.93138 0.00001 0.00126 -0.01626 -0.01275 0.91864 A7 2.09073 -0.00046 -0.00187 -0.00457 -0.00569 2.08504 A8 2.16204 0.00061 0.00341 0.00567 0.00830 2.17034 A9 2.02965 -0.00014 -0.00157 -0.00123 -0.00208 2.02756 A10 2.09105 -0.00043 -0.00198 -0.00472 -0.00565 2.08540 A11 2.03022 -0.00007 -0.00126 -0.00074 -0.00096 2.02926 A12 2.16119 0.00050 0.00321 0.00538 0.00715 2.16834 A13 0.93476 0.00016 0.00326 -0.01036 -0.00448 0.93028 A14 1.73731 0.00060 0.02663 0.00890 0.03726 1.77457 A15 2.05382 -0.00101 -0.02660 -0.00801 -0.03305 2.02077 A16 2.12078 0.00035 0.00520 0.00475 0.00565 2.12643 A17 2.13185 -0.00035 -0.00593 -0.00119 -0.01012 2.12173 A18 2.03053 0.00000 0.00078 -0.00349 0.00442 2.03496 A19 1.89324 0.00016 0.00334 0.00147 0.00605 1.89930 A20 1.88732 0.00041 0.00162 0.00170 0.00393 1.89125 A21 2.02045 -0.00038 -0.00536 -0.00446 -0.01277 2.00768 A22 1.86341 -0.00001 -0.00037 0.00089 0.00024 1.86365 A23 1.89451 -0.00003 0.00158 0.00007 0.00226 1.89677 A24 1.89888 -0.00014 -0.00062 0.00072 0.00114 1.90002 A25 2.01890 -0.00026 -0.00573 -0.00605 -0.01529 2.00361 A26 1.89292 0.00028 0.00305 0.00121 0.00511 1.89803 A27 1.88839 0.00024 0.00214 0.00277 0.00621 1.89461 A28 1.89781 -0.00011 0.00267 0.00243 0.00619 1.90401 A29 1.89581 -0.00015 -0.00166 -0.00135 -0.00213 1.89368 A30 1.86414 0.00002 -0.00026 0.00154 0.00093 1.86506 D1 3.13388 0.00020 0.01467 -0.00542 0.01174 -3.13757 D2 -0.05146 0.00026 0.03824 -0.00917 0.03107 -0.02039 D3 -0.01443 0.00061 -0.00114 0.00984 0.00696 -0.00746 D4 3.08342 0.00067 0.02243 0.00610 0.02629 3.10971 D5 1.75650 -0.00096 -0.03429 -0.02471 -0.06120 1.69530 D6 -1.42884 -0.00090 -0.01072 -0.02846 -0.04188 -1.47072 D7 -2.09527 0.00014 0.04209 0.03411 0.07136 -2.02391 D8 0.03972 0.00008 0.01522 0.03610 0.05140 0.09112 D9 2.24929 -0.00006 0.03910 0.03378 0.06551 2.31480 D10 1.97450 0.00023 0.01687 0.03221 0.05180 2.02629 D11 -2.17370 0.00017 -0.01000 0.03421 0.03183 -2.14186 D12 0.03587 0.00003 0.01387 0.03188 0.04595 0.08181 D13 0.02792 0.00001 0.00986 0.02360 0.03349 0.06142 D14 2.16291 -0.00004 -0.01701 0.02560 0.01353 2.17645 D15 -1.91071 -0.00018 0.00687 0.02327 0.02765 -1.88306 D16 -0.10929 0.00010 -0.01718 -0.00956 -0.02649 -0.13577 D17 -2.12398 -0.00019 -0.01954 -0.01227 -0.03205 -2.15603 D18 2.02440 -0.00008 -0.01623 -0.01144 -0.02775 1.99665 D19 2.98996 0.00015 0.00567 -0.01327 -0.00783 2.98213 D20 0.97527 -0.00014 0.00330 -0.01598 -0.01339 0.96188 D21 -1.15954 -0.00003 0.00662 -0.01515 -0.00910 -1.16864 D22 -1.78246 0.00062 0.02387 0.00047 0.02585 -1.75661 D23 -3.14063 -0.00007 -0.01724 -0.00025 -0.02033 3.12223 D24 0.00796 -0.00044 -0.00114 -0.01443 -0.01408 -0.00612 D25 1.40176 0.00057 0.00022 0.00296 0.00503 1.40678 D26 0.04359 -0.00012 -0.04089 0.00224 -0.04115 0.00244 D27 -3.09100 -0.00049 -0.02479 -0.01194 -0.03490 -3.12590 D28 1.08266 -0.00001 -0.03250 -0.04196 -0.07433 1.00833 D29 -3.06384 -0.00012 -0.03061 -0.04206 -0.07296 -3.13680 D30 -1.04789 0.00017 -0.02799 -0.03816 -0.06584 -1.11373 D31 -2.10020 0.00002 -0.00959 -0.04447 -0.05424 -2.15443 D32 0.03650 -0.00008 -0.00770 -0.04457 -0.05286 -0.01637 D33 2.05244 0.00021 -0.00508 -0.04067 -0.04574 2.00669 D34 0.07765 0.00029 0.02800 0.06329 0.09068 0.16833 D35 -2.05644 0.00019 0.02586 0.06406 0.08993 -1.96651 D36 2.20425 0.00031 0.02549 0.06165 0.08665 2.29089 D37 2.21067 0.00022 0.02993 0.06214 0.09144 2.30211 D38 0.07657 0.00012 0.02779 0.06291 0.09069 0.16727 D39 -1.94592 0.00024 0.02743 0.06051 0.08741 -1.85852 D40 -2.05101 0.00012 0.03014 0.06362 0.09356 -1.95744 D41 2.09809 0.00002 0.02800 0.06439 0.09282 2.19090 D42 0.07559 0.00014 0.02763 0.06199 0.08953 0.16512 Item Value Threshold Converged? Maximum Force 0.001412 0.000450 NO RMS Force 0.000385 0.000300 NO Maximum Displacement 0.165156 0.001800 NO RMS Displacement 0.049448 0.001200 NO Predicted change in Energy=-2.589818D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.021823 -0.540515 -0.113212 2 1 0 -0.046460 -0.991326 0.859724 3 1 0 0.976246 -0.591240 -0.601795 4 6 0 -1.016320 0.032822 -0.680371 5 1 0 -0.910916 0.470330 -1.656854 6 6 0 -2.014667 2.666573 -0.218230 7 1 0 -1.866649 2.696906 -1.283040 8 6 0 -1.463121 3.589640 0.538340 9 1 0 -1.600570 3.605726 1.603758 10 1 0 -0.861268 4.373692 0.119545 11 6 0 -2.394193 0.102542 -0.064050 12 1 0 -2.407521 -0.506335 0.831989 13 1 0 -3.101529 -0.343356 -0.756529 14 6 0 -2.886239 1.550243 0.303472 15 1 0 -2.956377 1.637776 1.381096 16 1 0 -3.889851 1.683120 -0.089292 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074475 0.000000 3 H 1.073410 1.828122 0.000000 4 C 1.314581 2.088396 2.089485 0.000000 5 H 2.067520 3.035932 2.408622 1.075194 0.000000 6 C 3.800491 4.291392 4.439147 2.854280 2.848050 7 H 3.926285 4.637626 4.399779 2.860701 2.451694 8 C 4.437089 4.805774 4.972945 3.786270 3.854077 9 H 4.771945 4.909351 5.396199 4.280681 4.575798 10 H 4.998345 5.476786 5.342971 4.416679 4.288857 11 C 2.500614 2.749865 3.482867 1.511042 2.207352 12 H 2.606969 2.410518 3.675980 2.124468 3.063992 13 H 3.195005 3.516474 4.088233 2.120238 2.504288 14 C 3.605790 3.851407 4.508243 2.601368 2.985129 15 H 3.980903 3.956214 4.936183 3.254128 3.843955 16 H 4.499591 4.777546 5.395765 3.366012 3.578012 6 7 8 9 10 6 C 0.000000 7 H 1.075476 0.000000 8 C 1.314783 2.068147 0.000000 9 H 2.091202 3.038149 1.074368 0.000000 10 H 2.087744 2.406168 1.073477 1.827355 0.000000 11 C 2.596548 2.914611 3.659183 3.960267 4.541617 12 H 3.365210 3.876421 4.213684 4.260967 5.168475 13 H 3.245104 3.323452 4.453035 4.839326 5.294980 14 C 1.509305 2.207129 2.497912 2.751126 3.479396 15 H 2.122048 3.067065 2.598043 2.400128 3.669636 16 H 2.121348 2.558543 3.149247 3.435642 4.056489 11 12 13 14 15 11 C 0.000000 12 H 1.083418 0.000000 13 H 1.085669 1.741148 0.000000 14 C 1.572584 2.176698 2.180750 0.000000 15 H 2.182073 2.280345 2.918115 1.083446 0.000000 16 H 2.176202 2.799959 2.274480 1.085890 1.742260 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.207987 -0.957571 0.288825 2 1 0 -2.452641 -0.707976 1.304869 3 1 0 -2.648063 -1.853211 -0.106612 4 6 0 -1.418997 -0.195854 -0.436025 5 1 0 -1.199584 -0.475919 -1.450650 6 6 0 1.434684 -0.139185 -0.421753 7 1 0 1.247333 -0.323574 -1.464608 8 6 0 2.228880 -0.946873 0.245741 9 1 0 2.456009 -0.788198 1.283769 10 1 0 2.693282 -1.793109 -0.223906 11 6 0 -0.800858 1.095426 0.047447 12 1 0 -1.222819 1.344669 1.013689 13 1 0 -1.089426 1.889165 -0.634743 14 6 0 0.766671 1.077006 0.172083 15 1 0 1.039860 1.148506 1.218080 16 1 0 1.161686 1.961954 -0.317801 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8192611 2.1626124 1.7670723 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3759058396 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.683301842 A.U. after 13 cycles Convg = 0.3331D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000471393 -0.001458646 0.000040136 2 1 0.000788558 -0.000166925 0.000051027 3 1 0.000303377 0.000461169 0.000810466 4 6 -0.000942832 0.001093348 0.000474174 5 1 -0.000037436 0.000055445 -0.000018949 6 6 -0.000500282 -0.001051653 -0.000840223 7 1 -0.000046801 -0.000037395 -0.000143961 8 6 -0.000135972 0.001751196 -0.000470567 9 1 0.001132489 -0.000389022 0.000152121 10 1 -0.000007488 0.000263806 0.000659881 11 6 -0.000567149 -0.001092019 -0.000847829 12 1 -0.000273885 0.000127749 -0.000003514 13 1 0.000042303 0.000490094 -0.000282045 14 6 -0.000832403 0.000529051 0.000267522 15 1 0.000763516 -0.000201852 -0.000069249 16 1 -0.000157388 -0.000374346 0.000221009 ------------------------------------------------------------------- Cartesian Forces: Max 0.001751196 RMS 0.000615208 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001883137 RMS 0.000401913 Search for a local minimum. Step number 7 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 6 7 DE= -4.59D-04 DEPred=-2.59D-04 R= 1.77D+00 SS= 1.41D+00 RLast= 3.76D-01 DXNew= 4.0363D+00 1.1265D+00 Trust test= 1.77D+00 RLast= 3.76D-01 DXMaxT set to 2.40D+00 Eigenvalues --- 0.00067 0.00171 0.01182 0.01798 0.02014 Eigenvalues --- 0.02892 0.03102 0.03674 0.03762 0.04068 Eigenvalues --- 0.04090 0.04917 0.05320 0.06470 0.07415 Eigenvalues --- 0.09164 0.09689 0.10818 0.11047 0.11094 Eigenvalues --- 0.11308 0.11494 0.13862 0.14956 0.15996 Eigenvalues --- 0.16088 0.19554 0.26155 0.29452 0.31482 Eigenvalues --- 0.35593 0.35599 0.35617 0.35637 0.36491 Eigenvalues --- 0.36521 0.36662 0.36665 0.36772 0.36785 Eigenvalues --- 0.61324 0.625941000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.57759764D-05. DIIS coeffs: -0.86829 3.81640 -1.82707 -1.37245 1.25141 Rare condition: small coef for last iteration: -0.868D+00 Matrix for removal 4 Erem= -231.682842994749 Crem= 0.000D+00 En-DIIS coeffs: 0.63686 0.00000 0.08059 0.15153 0.13102 Point # 5 is marked for removal Iteration 1 RMS(Cart)= 0.13476245 RMS(Int)= 0.04559856 Iteration 2 RMS(Cart)= 0.05131663 RMS(Int)= 0.00473692 Iteration 3 RMS(Cart)= 0.00181387 RMS(Int)= 0.00451107 Iteration 4 RMS(Cart)= 0.00000361 RMS(Int)= 0.00451107 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00451107 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03046 0.00007 0.00017 -0.00059 -0.00042 2.03004 R2 2.02845 -0.00012 -0.00025 0.00036 0.00010 2.02855 R3 2.48420 0.00188 0.00137 -0.00234 -0.00434 2.47986 R4 8.38488 0.00031 -0.33322 0.19914 -0.12925 8.25563 R5 2.03182 0.00004 0.00032 -0.00175 -0.00143 2.03039 R6 2.85545 0.00015 0.00039 -0.00101 -0.00110 2.85435 R7 2.03235 0.00014 0.00015 -0.00042 -0.00027 2.03208 R8 2.48458 0.00161 0.00120 -0.00114 -0.00269 2.48189 R9 2.85217 0.00042 0.00142 -0.00680 -0.00912 2.84306 R10 2.03026 0.00000 0.00023 -0.00128 -0.00105 2.02922 R11 2.02858 -0.00007 -0.00030 0.00090 0.00060 2.02918 R12 2.04736 -0.00007 -0.00017 0.00034 0.00018 2.04754 R13 2.05162 -0.00005 -0.00093 0.00040 -0.00053 2.05108 R14 2.97175 0.00005 0.00729 -0.00107 0.00199 2.97375 R15 2.04742 -0.00013 -0.00028 0.00019 -0.00008 2.04733 R16 2.05203 0.00002 -0.00107 0.00128 0.00021 2.05224 A1 2.03625 -0.00041 -0.00190 0.00434 0.00947 2.04572 A2 2.12171 0.00050 -0.00144 0.01260 0.00389 2.12560 A3 1.80936 0.00058 -0.10099 0.22818 0.13298 1.94234 A4 2.12517 -0.00008 0.00320 -0.01702 -0.01331 2.11185 A5 1.99149 -0.00069 0.01048 -0.13811 -0.12320 1.86829 A6 0.91864 0.00011 0.08702 -0.10855 -0.02501 0.89363 A7 2.08504 -0.00009 0.00260 -0.01702 -0.01846 2.06658 A8 2.17034 0.00029 -0.00471 0.02931 0.03189 2.20223 A9 2.02756 -0.00020 0.00207 -0.01148 -0.01342 2.01415 A10 2.08540 -0.00003 0.00256 -0.01706 -0.01554 2.06986 A11 2.02926 -0.00019 0.00147 -0.00880 -0.00855 2.02071 A12 2.16834 0.00022 -0.00409 0.02671 0.02379 2.19213 A13 0.93028 0.00041 0.08286 -0.07095 0.00941 0.93969 A14 1.77457 -0.00068 -0.08926 0.13425 0.04622 1.82080 A15 2.02077 0.00024 0.00082 -0.06568 -0.05923 1.96153 A16 2.12643 -0.00012 -0.00312 0.02459 0.01390 2.14033 A17 2.12173 0.00034 0.00449 -0.02672 -0.01945 2.10228 A18 2.03496 -0.00022 -0.00150 0.00196 0.00554 2.04050 A19 1.89930 0.00000 -0.00182 0.01463 0.02011 1.91941 A20 1.89125 0.00048 0.00368 0.00847 0.01454 1.90578 A21 2.00768 -0.00040 0.00529 -0.03935 -0.05044 1.95724 A22 1.86365 0.00010 0.00079 0.00435 0.00295 1.86660 A23 1.89677 -0.00011 -0.00487 0.00579 0.00454 1.90131 A24 1.90002 -0.00003 -0.00337 0.00897 0.01127 1.91129 A25 2.00361 -0.00005 0.00662 -0.04856 -0.06108 1.94253 A26 1.89803 0.00023 -0.00131 0.01037 0.01236 1.91039 A27 1.89461 0.00006 0.00252 0.01774 0.02816 1.92277 A28 1.90401 -0.00042 -0.00729 0.01930 0.01735 1.92135 A29 1.89368 0.00001 -0.00135 -0.00310 0.00107 1.89475 A30 1.86506 0.00019 0.00040 0.00779 0.00559 1.87065 D1 -3.13757 -0.00012 -0.01224 0.02180 0.00988 -3.12769 D2 -0.02039 -0.00018 -0.00646 0.06297 0.05833 0.03793 D3 -0.00746 0.00021 0.00318 0.01313 0.01589 0.00843 D4 3.10971 0.00015 0.00897 0.05430 0.06434 -3.10914 D5 1.69530 -0.00062 0.06067 -0.22015 -0.16040 1.53490 D6 -1.47072 -0.00068 0.06646 -0.17899 -0.11195 -1.58267 D7 -2.02391 -0.00012 -0.05876 0.28237 0.21544 -1.80846 D8 0.09112 0.00016 -0.03033 0.22816 0.19795 0.28908 D9 2.31480 -0.00050 -0.08616 0.29217 0.20164 2.51644 D10 2.02629 0.00042 0.00013 0.19487 0.19252 2.21881 D11 -2.14186 0.00070 0.02857 0.14066 0.17503 -1.96683 D12 0.08181 0.00004 -0.02727 0.20467 0.17872 0.26053 D13 0.06142 0.00006 -0.02014 0.14608 0.12572 0.18714 D14 2.17645 0.00034 0.00830 0.09188 0.10824 2.28468 D15 -1.88306 -0.00032 -0.04754 0.15588 0.11192 -1.77114 D16 -0.13577 0.00016 -0.07601 -0.05945 -0.13592 -0.27169 D17 -2.15603 -0.00022 -0.07797 -0.07695 -0.15877 -2.31480 D18 1.99665 -0.00026 -0.08010 -0.06810 -0.14990 1.84675 D19 2.98213 0.00010 -0.07039 -0.01961 -0.08883 2.89330 D20 0.96188 -0.00027 -0.07235 -0.03711 -0.11169 0.85019 D21 -1.16864 -0.00032 -0.07448 -0.02826 -0.10281 -1.27145 D22 -1.75661 -0.00016 -0.04013 0.06371 0.02071 -1.73590 D23 3.12223 0.00043 0.01733 -0.05730 -0.04146 3.08077 D24 -0.00612 0.00013 0.00126 -0.04172 -0.04114 -0.04726 D25 1.40678 -0.00010 -0.04512 0.01481 -0.03622 1.37056 D26 0.00244 0.00049 0.01233 -0.10621 -0.09840 -0.09596 D27 -3.12590 0.00019 -0.00374 -0.09062 -0.09807 3.05921 D28 1.00833 0.00030 0.12658 -0.33391 -0.20802 0.80030 D29 -3.13680 -0.00010 0.12065 -0.33466 -0.21828 2.92811 D30 -1.11373 0.00028 0.12180 -0.31026 -0.18863 -1.30237 D31 -2.15443 0.00024 0.13144 -0.28655 -0.15260 -2.30704 D32 -0.01637 -0.00016 0.12551 -0.28730 -0.16286 -0.17923 D33 2.00669 0.00022 0.12666 -0.26290 -0.13321 1.87348 D34 0.16833 0.00055 -0.05540 0.39704 0.33563 0.50396 D35 -1.96651 0.00061 -0.05268 0.40279 0.34903 -1.61748 D36 2.29089 0.00061 -0.04858 0.38477 0.33216 2.62305 D37 2.30211 0.00019 -0.05786 0.39322 0.33065 2.63276 D38 0.16727 0.00024 -0.05514 0.39897 0.34406 0.51133 D39 -1.85852 0.00024 -0.05104 0.38095 0.32718 -1.53133 D40 -1.95744 0.00024 -0.06130 0.40639 0.34292 -1.61452 D41 2.19090 0.00029 -0.05857 0.41215 0.35633 2.54723 D42 0.16512 0.00029 -0.05447 0.39413 0.33945 0.50457 Item Value Threshold Converged? Maximum Force 0.001883 0.000450 NO RMS Force 0.000402 0.000300 NO Maximum Displacement 0.631685 0.001800 NO RMS Displacement 0.170049 0.001200 NO Predicted change in Energy=-5.530302D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.000291 -0.508291 -0.026345 2 1 0 -0.140796 -1.076472 0.874458 3 1 0 0.997887 -0.445116 -0.416185 4 6 0 -1.002086 0.082013 -0.634651 5 1 0 -0.801848 0.625673 -1.539502 6 6 0 -2.060934 2.615691 -0.210652 7 1 0 -1.971842 2.578186 -1.281630 8 6 0 -1.455555 3.584761 0.436907 9 1 0 -1.545545 3.716130 1.498850 10 1 0 -0.849398 4.296571 -0.091238 11 6 0 -2.439438 0.102754 -0.170894 12 1 0 -2.595471 -0.657698 0.584993 13 1 0 -3.087427 -0.143608 -1.006046 14 6 0 -2.852027 1.501884 0.419482 15 1 0 -2.699394 1.512796 1.492022 16 1 0 -3.913448 1.651325 0.244982 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074251 0.000000 3 H 1.073464 1.833294 0.000000 4 C 1.312284 2.088377 2.079780 0.000000 5 H 2.053780 3.026795 2.376442 1.074438 0.000000 6 C 3.746929 4.300751 4.332109 2.778571 2.703944 7 H 3.871575 4.621469 4.325348 2.754975 2.290784 8 C 4.368691 4.862832 4.794480 3.690949 3.617973 9 H 4.749711 5.033112 5.239501 4.248997 4.397225 10 H 4.879743 5.504932 5.099181 4.252189 3.946546 11 C 2.518671 2.786950 3.489345 1.510457 2.197324 12 H 2.670396 2.506909 3.736277 2.138593 3.062287 13 H 3.259328 3.617896 4.138675 2.130138 2.469866 14 C 3.517380 3.769045 4.394426 2.559201 2.967928 15 H 3.698025 3.692170 4.598321 3.074204 3.684808 16 H 4.477762 4.697874 5.380838 3.422356 3.730737 6 7 8 9 10 6 C 0.000000 7 H 1.075332 0.000000 8 C 1.313359 2.057454 0.000000 9 H 2.097376 3.034421 1.073815 0.000000 10 H 2.075437 2.372712 1.073796 1.830277 0.000000 11 C 2.541594 2.753207 3.669035 4.079654 4.485831 12 H 3.410844 3.787366 4.395428 4.589972 5.296304 13 H 3.049602 2.954427 4.318084 4.852780 5.055773 14 C 1.504481 2.197028 2.507750 2.788335 3.475864 15 H 2.126759 3.059009 2.636937 2.487185 3.698459 16 H 2.137619 2.638077 3.133090 3.382686 4.061869 11 12 13 14 15 11 C 0.000000 12 H 1.083512 0.000000 13 H 1.085387 1.742905 0.000000 14 C 1.573639 2.181057 2.189792 0.000000 15 H 2.195697 2.354686 3.022348 1.083401 0.000000 16 H 2.178011 2.680346 2.338624 1.086001 1.745917 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.155229 -0.972663 0.320286 2 1 0 -2.520364 -0.618199 1.266355 3 1 0 -2.471816 -1.949247 0.006625 4 6 0 -1.360091 -0.246581 -0.429813 5 1 0 -1.037807 -0.649387 -1.372308 6 6 0 1.412638 -0.071964 -0.385791 7 1 0 1.204261 -0.183644 -1.434812 8 6 0 2.211460 -0.939533 0.192240 9 1 0 2.506811 -0.858445 1.221448 10 1 0 2.610582 -1.766632 -0.364219 11 6 0 -0.812760 1.119006 -0.087639 12 1 0 -1.372463 1.546390 0.735813 13 1 0 -0.946281 1.780257 -0.937922 14 6 0 0.710684 1.066505 0.303130 15 1 0 0.816104 0.959165 1.376034 16 1 0 1.170762 2.011126 0.028510 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7420224 2.2446478 1.8158542 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.6521590887 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.684099534 A.U. after 13 cycles Convg = 0.3971D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000042926 -0.003380846 0.002190600 2 1 0.001397061 0.000282432 0.000816050 3 1 0.000317744 -0.001561456 0.001237727 4 6 -0.000738076 0.001908387 -0.002856595 5 1 -0.000179375 -0.000141521 -0.000360699 6 6 -0.000756685 0.001862287 -0.002725692 7 1 -0.000667237 -0.000097880 -0.000462556 8 6 -0.000101840 0.003387610 -0.001106979 9 1 0.003226223 -0.002580968 0.000821680 10 1 -0.002133680 0.002987474 0.001709547 11 6 -0.000323718 0.000163828 0.003544099 12 1 -0.000053848 -0.000019161 0.000286240 13 1 0.000185263 0.002035411 -0.000605768 14 6 -0.001718991 -0.003271868 -0.001625553 15 1 0.001805504 -0.001322539 -0.000485048 16 1 -0.000215419 -0.000251191 -0.000377052 ------------------------------------------------------------------- Cartesian Forces: Max 0.003544099 RMS 0.001668608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004164355 RMS 0.001283949 Search for a local minimum. Step number 8 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -7.98D-04 DEPred=-5.53D-04 R= 1.44D+00 SS= 1.41D+00 RLast= 1.32D+00 DXNew= 4.0363D+00 3.9513D+00 Trust test= 1.44D+00 RLast= 1.32D+00 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00064 0.00157 0.01168 0.01945 0.02016 Eigenvalues --- 0.02832 0.03284 0.03674 0.03895 0.04130 Eigenvalues --- 0.04405 0.05080 0.05419 0.07043 0.07372 Eigenvalues --- 0.08999 0.09175 0.10366 0.10968 0.11191 Eigenvalues --- 0.11351 0.11619 0.14060 0.15880 0.16000 Eigenvalues --- 0.16606 0.19743 0.26659 0.29547 0.31677 Eigenvalues --- 0.35593 0.35600 0.35620 0.35641 0.36491 Eigenvalues --- 0.36526 0.36662 0.36674 0.36773 0.36782 Eigenvalues --- 0.61324 0.623701000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-9.88923474D-04 EMin= 6.44653302D-04 Quartic linear search produced a step of -0.14326. Iteration 1 RMS(Cart)= 0.02930681 RMS(Int)= 0.00062420 Iteration 2 RMS(Cart)= 0.00044213 RMS(Int)= 0.00050238 Iteration 3 RMS(Cart)= 0.00000010 RMS(Int)= 0.00050238 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03004 0.00035 0.00006 0.00052 0.00058 2.03062 R2 2.02855 -0.00025 -0.00001 -0.00038 -0.00039 2.02816 R3 2.47986 0.00298 0.00062 0.00109 0.00210 2.48195 R4 8.25563 0.00314 0.01852 0.04416 0.06222 8.31785 R5 2.03039 0.00020 0.00020 -0.00005 0.00015 2.03054 R6 2.85435 -0.00001 0.00016 0.00058 0.00067 2.85502 R7 2.03208 0.00041 0.00004 0.00045 0.00049 2.03257 R8 2.48189 0.00233 0.00039 0.00183 0.00246 2.48434 R9 2.84306 0.00228 0.00131 0.00281 0.00462 2.84768 R10 2.02922 0.00023 0.00015 0.00024 0.00039 2.02960 R11 2.02918 -0.00006 -0.00009 -0.00001 -0.00009 2.02909 R12 2.04754 0.00022 -0.00003 0.00045 0.00042 2.04797 R13 2.05108 -0.00011 0.00008 -0.00027 -0.00019 2.05089 R14 2.97375 -0.00353 -0.00029 -0.00616 -0.00609 2.96765 R15 2.04733 -0.00024 0.00001 -0.00029 -0.00028 2.04705 R16 2.05224 0.00024 -0.00003 0.00042 0.00039 2.05263 A1 2.04572 -0.00120 -0.00136 -0.00405 -0.00573 2.03999 A2 2.12560 0.00055 -0.00056 0.00307 0.00232 2.12792 A3 1.94234 -0.00048 -0.01905 0.02322 0.00387 1.94621 A4 2.11185 0.00064 0.00191 0.00102 0.00343 2.11528 A5 1.86829 0.00119 0.01765 -0.01299 0.00408 1.87236 A6 0.89363 0.00014 0.00358 -0.01526 -0.01088 0.88274 A7 2.06658 0.00085 0.00264 -0.00291 0.00025 2.06683 A8 2.20223 -0.00139 -0.00457 0.00470 -0.00077 2.20146 A9 2.01415 0.00053 0.00192 -0.00190 0.00054 2.01469 A10 2.06986 0.00061 0.00223 -0.00357 -0.00118 2.06868 A11 2.02071 -0.00030 0.00122 -0.00456 -0.00314 2.01756 A12 2.19213 -0.00032 -0.00341 0.00793 0.00436 2.19649 A13 0.93969 0.00071 -0.00135 0.00142 0.00065 0.94034 A14 1.82080 -0.00416 -0.00662 -0.01678 -0.02304 1.79776 A15 1.96153 0.00402 0.00849 0.01542 0.02331 1.98484 A16 2.14033 -0.00127 -0.00199 0.00552 0.00361 2.14394 A17 2.10228 0.00189 0.00279 -0.00125 0.00136 2.10364 A18 2.04050 -0.00062 -0.00079 -0.00421 -0.00492 2.03558 A19 1.91941 -0.00021 -0.00288 0.00562 0.00185 1.92126 A20 1.90578 0.00060 -0.00208 0.00096 -0.00130 1.90449 A21 1.95724 -0.00011 0.00723 -0.00767 0.00136 1.95859 A22 1.86660 0.00067 -0.00042 0.00502 0.00487 1.87147 A23 1.90131 0.00004 -0.00065 0.00203 0.00104 1.90235 A24 1.91129 -0.00097 -0.00161 -0.00540 -0.00772 1.90357 A25 1.94253 0.00166 0.00875 -0.00676 0.00425 1.94678 A26 1.91039 0.00030 -0.00177 0.00182 -0.00026 1.91013 A27 1.92277 -0.00076 -0.00403 0.00600 0.00097 1.92374 A28 1.92135 -0.00250 -0.00249 -0.00696 -0.01007 1.91129 A29 1.89475 0.00025 -0.00015 0.00097 0.00014 1.89489 A30 1.87065 0.00100 -0.00080 0.00538 0.00492 1.87557 D1 -3.12769 -0.00030 -0.00142 -0.00288 -0.00406 -3.13175 D2 0.03793 -0.00022 -0.00836 0.00298 -0.00537 0.03256 D3 0.00843 -0.00054 -0.00228 0.00483 0.00261 0.01104 D4 -3.10914 -0.00046 -0.00922 0.01069 0.00131 -3.10783 D5 1.53490 0.00072 0.02298 -0.02435 -0.00138 1.53352 D6 -1.58267 0.00080 0.01604 -0.01849 -0.00269 -1.58536 D7 -1.80846 -0.00088 -0.03087 0.05324 0.02256 -1.78591 D8 0.28908 0.00035 -0.02836 0.07163 0.04321 0.33228 D9 2.51644 -0.00083 -0.02889 0.06417 0.03511 2.55155 D10 2.21881 0.00011 -0.02758 0.05167 0.02409 2.24291 D11 -1.96683 0.00134 -0.02508 0.07006 0.04475 -1.92209 D12 0.26053 0.00015 -0.02560 0.06260 0.03665 0.29718 D13 0.18714 0.00018 -0.01801 0.03981 0.02210 0.20924 D14 2.28468 0.00141 -0.01551 0.05820 0.04275 2.32743 D15 -1.77114 0.00022 -0.01603 0.05074 0.03465 -1.73648 D16 -0.27169 0.00009 0.01947 -0.03778 -0.01817 -0.28986 D17 -2.31480 -0.00096 0.02275 -0.04766 -0.02437 -2.33917 D18 1.84675 -0.00008 0.02147 -0.03644 -0.01462 1.83213 D19 2.89330 0.00016 0.01273 -0.03206 -0.01944 2.87386 D20 0.85019 -0.00089 0.01600 -0.04194 -0.02564 0.82455 D21 -1.27145 -0.00001 0.01473 -0.03073 -0.01589 -1.28734 D22 -1.73590 -0.00290 -0.00297 -0.02732 -0.02963 -1.76553 D23 3.08077 0.00154 0.00594 0.00014 0.00604 3.08680 D24 -0.04726 0.00158 0.00589 -0.00513 0.00090 -0.04636 D25 1.37056 -0.00320 0.00519 -0.03441 -0.02812 1.34245 D26 -0.09596 0.00123 0.01410 -0.00696 0.00754 -0.08841 D27 3.05921 0.00128 0.01405 -0.01223 0.00240 3.06161 D28 0.80030 0.00132 0.02980 -0.03617 -0.00625 0.79405 D29 2.92811 -0.00053 0.03127 -0.04815 -0.01630 2.91181 D30 -1.30237 0.00042 0.02702 -0.03697 -0.00988 -1.31224 D31 -2.30704 0.00160 0.02186 -0.02926 -0.00775 -2.31479 D32 -0.17923 -0.00024 0.02333 -0.04124 -0.01780 -0.19703 D33 1.87348 0.00070 0.01909 -0.03006 -0.01138 1.86210 D34 0.50396 0.00040 -0.04808 0.09621 0.04900 0.55295 D35 -1.61748 0.00061 -0.05000 0.10317 0.05335 -1.56413 D36 2.62305 0.00067 -0.04759 0.10005 0.05300 2.67605 D37 2.63276 0.00010 -0.04737 0.09967 0.05296 2.68572 D38 0.51133 0.00031 -0.04929 0.10664 0.05732 0.56864 D39 -1.53133 0.00037 -0.04687 0.10352 0.05697 -1.47437 D40 -1.61452 0.00039 -0.04913 0.10382 0.05506 -1.55946 D41 2.54723 0.00060 -0.05105 0.11078 0.05941 2.60665 D42 0.50457 0.00065 -0.04863 0.10766 0.05906 0.56363 Item Value Threshold Converged? Maximum Force 0.004164 0.000450 NO RMS Force 0.001284 0.000300 NO Maximum Displacement 0.098180 0.001800 NO RMS Displacement 0.029293 0.001200 NO Predicted change in Energy=-5.343969D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003993 -0.527264 -0.012114 2 1 0 -0.158928 -1.097214 0.885562 3 1 0 1.001152 -0.471649 -0.384231 4 6 0 -0.992706 0.077115 -0.630317 5 1 0 -0.775503 0.624443 -1.529118 6 6 0 -2.076728 2.626123 -0.211893 7 1 0 -2.015402 2.596073 -1.285315 8 6 0 -1.466619 3.601182 0.424780 9 1 0 -1.522968 3.726153 1.490014 10 1 0 -0.885020 4.324880 -0.114608 11 6 0 -2.436131 0.107185 -0.185150 12 1 0 -2.615074 -0.668876 0.549828 13 1 0 -3.075210 -0.103106 -1.036737 14 6 0 -2.839512 1.495287 0.428574 15 1 0 -2.647439 1.489026 1.494644 16 1 0 -3.907529 1.637242 0.290629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074556 0.000000 3 H 1.073257 1.830162 0.000000 4 C 1.313393 2.090963 2.082588 0.000000 5 H 2.054984 3.029018 2.380901 1.074518 0.000000 6 C 3.778887 4.329619 4.370268 2.801361 2.726718 7 H 3.927091 4.669001 4.395734 2.796440 2.341819 8 C 4.401615 4.898704 4.830357 3.709026 3.627166 9 H 4.759750 5.048844 5.244570 4.253522 4.392546 10 H 4.932546 5.561173 5.161108 4.280310 3.963088 11 C 2.519477 2.789741 3.491361 1.510812 2.198065 12 H 2.674618 2.515720 3.740115 2.140403 3.062469 13 H 3.265293 3.631555 4.144674 2.129432 2.461792 14 C 3.510710 3.757051 4.390922 2.557959 2.975073 15 H 3.650144 3.640372 4.548257 3.040903 3.659889 16 H 4.473739 4.677949 5.384981 3.431958 3.761228 6 7 8 9 10 6 C 0.000000 7 H 1.075592 0.000000 8 C 1.314658 2.058113 0.000000 9 H 2.100763 3.036778 1.074019 0.000000 10 H 2.077356 2.374256 1.073747 1.827638 0.000000 11 C 2.544589 2.753532 3.676954 4.091084 4.494427 12 H 3.424479 3.793053 4.423572 4.625249 5.326553 13 H 3.020931 2.910422 4.294805 4.843259 5.025367 14 C 1.506926 2.197340 2.513891 2.799412 3.481620 15 H 2.128607 3.058299 2.645780 2.503836 3.706464 16 H 2.140618 2.642556 3.135778 3.389425 4.064871 11 12 13 14 15 11 C 0.000000 12 H 1.083737 0.000000 13 H 1.085286 1.746141 0.000000 14 C 1.570414 2.179146 2.181181 0.000000 15 H 2.185371 2.355901 3.020888 1.083253 0.000000 16 H 2.175421 2.656277 2.341681 1.086205 1.749127 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.171339 -0.965978 -0.319323 2 1 0 2.539908 -0.601454 -1.260572 3 1 0 2.492245 -1.945058 -0.018820 4 6 0 1.364585 -0.253610 0.433459 5 1 0 1.037508 -0.669444 1.368709 6 6 0 -1.429473 -0.058386 0.380980 7 1 0 -1.243223 -0.142452 1.436983 8 6 0 -2.228185 -0.934375 -0.187375 9 1 0 -2.500752 -0.886614 -1.225133 10 1 0 -2.649021 -1.740081 0.384174 11 6 0 0.812184 1.113091 0.102498 12 1 0 1.387158 1.562826 -0.698519 13 1 0 0.912281 1.756713 0.970586 14 6 0 -0.698592 1.056044 -0.322359 15 1 0 -0.767893 0.912809 -1.393861 16 1 0 -1.159355 2.012043 -0.090831 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7844976 2.2171452 1.8047247 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.3651605904 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.685074209 A.U. after 13 cycles Convg = 0.4251D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000778015 -0.002624652 0.002400665 2 1 0.000825568 0.000195486 0.000500405 3 1 0.000241708 -0.001295228 0.000642583 4 6 0.000300717 0.001373754 -0.001877696 5 1 -0.000233193 0.000160899 -0.000263707 6 6 -0.000614798 0.001599587 -0.002344636 7 1 -0.000576299 -0.000154299 -0.000606567 8 6 -0.000530036 0.001930861 -0.001145328 9 1 0.002648830 -0.002825382 0.000554773 10 1 -0.002170362 0.002733193 0.001335636 11 6 -0.000290633 0.000652201 0.001810051 12 1 -0.000205808 0.000148258 0.000028020 13 1 0.000239980 0.001005718 -0.000574478 14 6 -0.000027485 -0.002397399 -0.000105473 15 1 0.001170672 -0.000336979 -0.000197696 16 1 -0.000000844 -0.000166019 -0.000156552 ------------------------------------------------------------------- Cartesian Forces: Max 0.002825382 RMS 0.001277733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.003962433 RMS 0.001050855 Search for a local minimum. Step number 9 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -9.75D-04 DEPred=-5.34D-04 R= 1.82D+00 SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D+00 6.6530D-01 Trust test= 1.82D+00 RLast= 2.22D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00029 0.00158 0.00972 0.01396 0.02005 Eigenvalues --- 0.02601 0.02841 0.03358 0.03665 0.04033 Eigenvalues --- 0.04187 0.04936 0.05416 0.06032 0.07775 Eigenvalues --- 0.08427 0.09207 0.10559 0.10657 0.11061 Eigenvalues --- 0.11493 0.12116 0.12344 0.15691 0.16000 Eigenvalues --- 0.16146 0.20336 0.26865 0.29566 0.32493 Eigenvalues --- 0.35594 0.35611 0.35636 0.35857 0.36493 Eigenvalues --- 0.36538 0.36662 0.36712 0.36774 0.36863 Eigenvalues --- 0.61234 0.638011000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.99697734D-03 EMin= 2.94958782D-04 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06868194 RMS(Int)= 0.00317371 Iteration 2 RMS(Cart)= 0.00307377 RMS(Int)= 0.00093199 Iteration 3 RMS(Cart)= 0.00000751 RMS(Int)= 0.00093195 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00093195 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03062 0.00020 0.00115 0.00020 0.00135 2.03196 R2 2.02816 -0.00006 -0.00078 0.00054 -0.00025 2.02792 R3 2.48195 0.00182 0.00419 0.00149 0.00577 2.48772 R4 8.31785 0.00210 0.12443 0.06195 0.18612 8.50397 R5 2.03054 0.00026 0.00030 0.00199 0.00229 2.03283 R6 2.85502 -0.00030 0.00134 -0.00200 -0.00151 2.85351 R7 2.03257 0.00058 0.00098 0.00358 0.00456 2.03713 R8 2.48434 0.00075 0.00491 -0.00218 0.00317 2.48751 R9 2.84768 0.00104 0.00924 -0.00128 0.00905 2.85673 R10 2.02960 0.00008 0.00077 0.00004 0.00082 2.03042 R11 2.02909 0.00000 -0.00018 -0.00013 -0.00031 2.02878 R12 2.04797 -0.00005 0.00085 -0.00201 -0.00116 2.04680 R13 2.05089 0.00011 -0.00038 0.00190 0.00152 2.05241 R14 2.96765 -0.00237 -0.01219 -0.00675 -0.01884 2.94881 R15 2.04705 0.00001 -0.00056 0.00163 0.00107 2.04812 R16 2.05263 0.00000 0.00077 -0.00178 -0.00101 2.05162 A1 2.03999 -0.00085 -0.01147 -0.00437 -0.01513 2.02486 A2 2.12792 0.00039 0.00464 -0.00126 0.00244 2.13035 A3 1.94621 -0.00043 0.00775 -0.06294 -0.05490 1.89131 A4 2.11528 0.00045 0.00685 0.00563 0.01263 2.12791 A5 1.87236 0.00124 0.00816 0.06443 0.07291 1.94527 A6 0.88274 -0.00026 -0.02177 0.00165 -0.01944 0.86331 A7 2.06683 0.00105 0.00050 0.01760 0.01737 2.08420 A8 2.20146 -0.00152 -0.00153 -0.02549 -0.02572 2.17575 A9 2.01469 0.00046 0.00108 0.00821 0.00855 2.02323 A10 2.06868 0.00101 -0.00235 0.02251 0.01992 2.08861 A11 2.01756 0.00012 -0.00629 0.01257 0.00605 2.02362 A12 2.19649 -0.00114 0.00873 -0.03423 -0.02553 2.17096 A13 0.94034 0.00053 0.00131 0.01163 0.01320 0.95354 A14 1.79776 -0.00396 -0.04608 -0.08580 -0.12999 1.66776 A15 1.98484 0.00379 0.04661 0.07717 0.12409 2.10893 A16 2.14394 -0.00147 0.00722 -0.01866 -0.01294 2.13100 A17 2.10364 0.00171 0.00272 0.02035 0.02053 2.12416 A18 2.03558 -0.00024 -0.00985 -0.00166 -0.00757 2.02801 A19 1.92126 -0.00035 0.00370 -0.01638 -0.01265 1.90861 A20 1.90449 0.00052 -0.00259 0.00180 -0.00052 1.90397 A21 1.95859 -0.00008 0.00271 0.02471 0.02697 1.98557 A22 1.87147 0.00035 0.00974 -0.00460 0.00501 1.87648 A23 1.90235 0.00008 0.00209 -0.01527 -0.01249 1.88986 A24 1.90357 -0.00050 -0.01544 0.00868 -0.00725 1.89632 A25 1.94678 0.00106 0.00851 0.03013 0.03958 1.98636 A26 1.91013 0.00024 -0.00052 -0.00248 -0.00314 1.90699 A27 1.92374 -0.00082 0.00194 -0.02402 -0.02247 1.90127 A28 1.91129 -0.00117 -0.02013 0.00869 -0.01159 1.89970 A29 1.89489 0.00010 0.00027 -0.00982 -0.00989 1.88500 A30 1.87557 0.00057 0.00985 -0.00363 0.00619 1.88176 D1 -3.13175 -0.00021 -0.00813 -0.02239 -0.03013 3.12131 D2 0.03256 -0.00013 -0.01074 -0.04033 -0.05074 -0.01818 D3 0.01104 -0.00038 0.00523 -0.02442 -0.01917 -0.00813 D4 -3.10783 -0.00031 0.00261 -0.04237 -0.03978 3.13557 D5 1.53352 0.00086 -0.00277 0.06506 0.06348 1.59700 D6 -1.58536 0.00094 -0.00538 0.04711 0.04287 -1.54249 D7 -1.78591 -0.00054 0.04511 -0.07410 -0.02900 -1.81491 D8 0.33228 0.00035 0.08642 -0.03819 0.04927 0.38155 D9 2.55155 -0.00047 0.07022 -0.05454 0.01291 2.56446 D10 2.24291 -0.00008 0.04819 -0.07206 -0.02317 2.21974 D11 -1.92209 0.00081 0.08949 -0.03616 0.05510 -1.86699 D12 0.29718 -0.00001 0.07329 -0.05251 0.01874 0.31592 D13 0.20924 0.00026 0.04420 -0.03006 0.01569 0.22493 D14 2.32743 0.00115 0.08550 0.00584 0.09396 2.42139 D15 -1.73648 0.00033 0.06931 -0.01050 0.05760 -1.67888 D16 -0.28986 0.00025 -0.03634 0.05344 0.01750 -0.27236 D17 -2.33917 -0.00028 -0.04874 0.06746 0.01903 -2.32014 D18 1.83213 0.00005 -0.02924 0.03922 0.01075 1.84288 D19 2.87386 0.00031 -0.03888 0.03584 -0.00259 2.87127 D20 0.82455 -0.00022 -0.05129 0.04986 -0.00106 0.82349 D21 -1.28734 0.00011 -0.03179 0.02162 -0.00933 -1.29667 D22 -1.76553 -0.00272 -0.05925 -0.06343 -0.12240 -1.88792 D23 3.08680 0.00140 0.01207 0.03675 0.04766 3.13446 D24 -0.04636 0.00147 0.00179 0.03168 0.03425 -0.01211 D25 1.34245 -0.00285 -0.05623 -0.03072 -0.08598 1.25647 D26 -0.08841 0.00127 0.01509 0.06945 0.08408 -0.00433 D27 3.06161 0.00133 0.00481 0.06439 0.07068 3.13229 D28 0.79405 0.00061 -0.01250 0.08368 0.07073 0.86478 D29 2.91181 -0.00001 -0.03260 0.11263 0.08025 2.99205 D30 -1.31224 0.00034 -0.01975 0.09239 0.07277 -1.23947 D31 -2.31479 0.00072 -0.01550 0.05161 0.03527 -2.27952 D32 -0.19703 0.00010 -0.03560 0.08056 0.04479 -0.15225 D33 1.86210 0.00045 -0.02275 0.06033 0.03731 1.89941 D34 0.55295 0.00099 0.09800 -0.06202 0.03634 0.58930 D35 -1.56413 0.00080 0.10670 -0.08451 0.02213 -1.54200 D36 2.67605 0.00071 0.10600 -0.07942 0.02661 2.70266 D37 2.68572 0.00056 0.10593 -0.07706 0.02924 2.71497 D38 0.56864 0.00036 0.11463 -0.09955 0.01503 0.58367 D39 -1.47437 0.00027 0.11393 -0.09445 0.01951 -1.45486 D40 -1.55946 0.00073 0.11012 -0.08627 0.02435 -1.53511 D41 2.60665 0.00054 0.11883 -0.10876 0.01013 2.61677 D42 0.56363 0.00045 0.11812 -0.10366 0.01461 0.57825 Item Value Threshold Converged? Maximum Force 0.003962 0.000450 NO RMS Force 0.001051 0.000300 NO Maximum Displacement 0.270072 0.001800 NO RMS Displacement 0.068644 0.001200 NO Predicted change in Energy=-2.030499D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.009051 -0.588870 0.001826 2 1 0 -0.190531 -1.106714 0.926546 3 1 0 1.000261 -0.614565 -0.361807 4 6 0 -0.964161 0.050326 -0.640218 5 1 0 -0.731094 0.570165 -1.552708 6 6 0 -2.107755 2.676841 -0.237068 7 1 0 -2.127484 2.703068 -1.314573 8 6 0 -1.498453 3.636277 0.426991 9 1 0 -1.460553 3.652390 1.500652 10 1 0 -1.006274 4.446532 -0.076822 11 6 0 -2.403705 0.120461 -0.189744 12 1 0 -2.582519 -0.639993 0.560516 13 1 0 -3.051184 -0.095294 -1.034615 14 6 0 -2.808607 1.503456 0.408891 15 1 0 -2.595814 1.500754 1.471610 16 1 0 -3.880687 1.621766 0.285075 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075269 0.000000 3 H 1.073126 1.822100 0.000000 4 C 1.316445 2.095708 2.092498 0.000000 5 H 2.069127 3.041518 2.412347 1.075729 0.000000 6 C 3.889280 4.398299 4.528651 2.892908 2.839752 7 H 4.130075 4.825851 4.658030 2.974074 2.560447 8 C 4.500106 4.945318 4.993539 3.779344 3.729489 9 H 4.726693 4.958994 5.266049 4.219549 4.399458 10 H 5.133801 5.701817 5.451798 4.432360 4.156944 11 C 2.504839 2.765900 3.486668 1.510011 2.203982 12 H 2.633910 2.464430 3.699681 2.130113 3.059081 13 H 3.251523 3.612819 4.139628 2.128948 2.468618 14 C 3.518671 3.732999 4.425773 2.571808 3.005822 15 H 3.635676 3.589063 4.557165 3.037408 3.672830 16 H 4.467293 4.633934 5.407706 3.439726 3.795161 6 7 8 9 10 6 C 0.000000 7 H 1.078005 0.000000 8 C 1.316336 2.073549 0.000000 9 H 2.095289 3.044914 1.074451 0.000000 10 H 2.090632 2.414292 1.073583 1.823583 0.000000 11 C 2.573889 2.830441 3.682500 4.027592 4.547577 12 H 3.444260 3.859931 4.413560 4.535109 5.363160 13 H 3.034942 2.960140 4.297894 4.796126 5.072200 14 C 1.511717 2.207560 2.503149 2.761722 3.485113 15 H 2.130953 3.070457 2.618375 2.432940 3.688073 16 H 2.128169 2.608027 3.123049 3.384983 4.046297 11 12 13 14 15 11 C 0.000000 12 H 1.083122 0.000000 13 H 1.086087 1.749510 0.000000 14 C 1.560444 2.160667 2.167616 0.000000 15 H 2.168459 2.326600 3.005977 1.083817 0.000000 16 H 2.158899 2.622339 2.319042 1.085672 1.753114 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.233983 -0.931868 -0.305466 2 1 0 2.549959 -0.573023 -1.268582 3 1 0 2.632838 -1.881013 -0.002746 4 6 0 1.397291 -0.254746 0.452478 5 1 0 1.094948 -0.662692 1.400825 6 6 0 -1.487333 -0.043840 0.394329 7 1 0 -1.390678 -0.051919 1.467961 8 6 0 -2.264801 -0.926543 -0.196535 9 1 0 -2.394702 -0.949749 -1.262852 10 1 0 -2.802553 -1.668629 0.362672 11 6 0 0.805121 1.086704 0.091952 12 1 0 1.369976 1.520865 -0.723889 13 1 0 0.894649 1.754906 0.943466 14 6 0 -0.694752 1.018207 -0.333106 15 1 0 -0.748253 0.836180 -1.400187 16 1 0 -1.143238 1.987591 -0.138582 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9755560 2.1214880 1.7653330 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4469225687 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.686990228 A.U. after 11 cycles Convg = 0.8662D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000405016 0.000243473 0.000758316 2 1 -0.000754126 -0.000742707 -0.000911323 3 1 0.000183431 0.000615811 -0.000123668 4 6 0.001825966 -0.000158370 0.001795121 5 1 0.000120802 -0.000433562 0.000412786 6 6 -0.000536082 -0.000795852 -0.000712207 7 1 -0.000518875 0.000540983 0.001005284 8 6 0.000380808 0.000073726 -0.001516649 9 1 0.000525925 -0.000959020 -0.000102403 10 1 -0.000902221 0.000527953 0.000090055 11 6 -0.000773842 0.000345901 -0.001701161 12 1 -0.001273576 -0.000807685 -0.000534478 13 1 0.000901586 -0.000254412 -0.000368704 14 6 0.001641183 0.001010587 0.000763239 15 1 0.000404508 0.001037141 -0.000364431 16 1 -0.000820472 -0.000243967 0.001510222 ------------------------------------------------------------------- Cartesian Forces: Max 0.001825966 RMS 0.000838645 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001450969 RMS 0.000557822 Search for a local minimum. Step number 10 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 DE= -1.92D-03 DEPred=-2.03D-03 R= 9.44D-01 SS= 1.41D+00 RLast= 4.23D-01 DXNew= 5.0454D+00 1.2694D+00 Trust test= 9.44D-01 RLast= 4.23D-01 DXMaxT set to 3.00D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00025 0.00168 0.00963 0.01430 0.02004 Eigenvalues --- 0.02666 0.02952 0.03237 0.03628 0.04013 Eigenvalues --- 0.04194 0.04865 0.05381 0.05901 0.07937 Eigenvalues --- 0.08324 0.09470 0.10691 0.10779 0.10980 Eigenvalues --- 0.11510 0.12274 0.12673 0.15541 0.16022 Eigenvalues --- 0.16130 0.20198 0.27070 0.29738 0.32615 Eigenvalues --- 0.35594 0.35611 0.35636 0.35841 0.36493 Eigenvalues --- 0.36620 0.36665 0.36710 0.36775 0.36865 Eigenvalues --- 0.61294 0.640401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.85379836D-03 EMin= 2.48919223D-04 Quartic linear search produced a step of 0.22977. Iteration 1 RMS(Cart)= 0.11030602 RMS(Int)= 0.01746053 Iteration 2 RMS(Cart)= 0.01862834 RMS(Int)= 0.00166916 Iteration 3 RMS(Cart)= 0.00024761 RMS(Int)= 0.00165487 Iteration 4 RMS(Cart)= 0.00000019 RMS(Int)= 0.00165487 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03196 -0.00030 0.00031 0.00032 0.00063 2.03260 R2 2.02792 0.00020 -0.00006 -0.00016 -0.00021 2.02770 R3 2.48772 -0.00103 0.00133 0.00015 0.00138 2.48910 R4 8.50397 -0.00006 0.04277 0.10200 0.14558 8.64955 R5 2.03283 -0.00053 0.00053 -0.00155 -0.00103 2.03181 R6 2.85351 0.00061 -0.00035 0.00262 0.00102 2.85452 R7 2.03713 -0.00098 0.00105 -0.00156 -0.00051 2.03662 R8 2.48751 -0.00088 0.00073 0.00245 0.00261 2.49013 R9 2.85673 -0.00069 0.00208 0.00394 0.00669 2.86343 R10 2.03042 -0.00010 0.00019 0.00028 0.00047 2.03088 R11 2.02878 -0.00006 -0.00007 -0.00015 -0.00022 2.02855 R12 2.04680 0.00041 -0.00027 0.00217 0.00190 2.04871 R13 2.05241 -0.00020 0.00035 -0.00097 -0.00062 2.05178 R14 2.94881 0.00145 -0.00433 -0.01109 -0.01669 2.93212 R15 2.04812 -0.00028 0.00025 -0.00126 -0.00102 2.04710 R16 2.05162 0.00061 -0.00023 0.00270 0.00247 2.05409 A1 2.02486 0.00024 -0.00348 -0.00299 -0.00652 2.01833 A2 2.13035 0.00018 0.00056 0.00458 0.00568 2.13603 A3 1.89131 0.00080 -0.01261 0.05674 0.04253 1.93384 A4 2.12791 -0.00042 0.00290 -0.00166 0.00070 2.12861 A5 1.94527 -0.00052 0.01675 -0.02624 -0.00772 1.93755 A6 0.86331 -0.00039 -0.00447 -0.04050 -0.04485 0.81846 A7 2.08420 -0.00043 0.00399 -0.00869 -0.00636 2.07784 A8 2.17575 0.00031 -0.00591 0.01179 0.00917 2.18492 A9 2.02323 0.00012 0.00196 -0.00313 -0.00286 2.02038 A10 2.08861 -0.00007 0.00458 -0.00633 -0.00164 2.08697 A11 2.02362 0.00034 0.00139 -0.00644 -0.00496 2.01866 A12 2.17096 -0.00028 -0.00587 0.01278 0.00658 2.17754 A13 0.95354 0.00032 0.00303 0.01432 0.01324 0.96678 A14 1.66776 -0.00118 -0.02987 -0.06140 -0.08800 1.57977 A15 2.10893 0.00089 0.02851 0.05667 0.08675 2.19569 A16 2.13100 -0.00078 -0.00297 0.00409 -0.00034 2.13066 A17 2.12416 0.00052 0.00472 0.00224 0.00606 2.13023 A18 2.02801 0.00026 -0.00174 -0.00636 -0.00579 2.02221 A19 1.90861 -0.00033 -0.00291 0.01017 0.00964 1.91825 A20 1.90397 0.00024 -0.00012 0.00458 0.00695 1.91092 A21 1.98557 -0.00039 0.00620 -0.02005 -0.02224 1.96333 A22 1.87648 -0.00046 0.00115 0.00557 0.00562 1.88210 A23 1.88986 0.00040 -0.00287 0.00446 0.00451 1.89438 A24 1.89632 0.00052 -0.00167 -0.00350 -0.00337 1.89295 A25 1.98636 -0.00012 0.00909 -0.01547 -0.01093 1.97543 A26 1.90699 0.00002 -0.00072 0.00321 0.00387 1.91086 A27 1.90127 -0.00028 -0.00516 0.01199 0.00804 1.90931 A28 1.89970 0.00048 -0.00266 -0.00810 -0.01066 1.88904 A29 1.88500 0.00031 -0.00227 0.00311 0.00329 1.88829 A30 1.88176 -0.00043 0.00142 0.00636 0.00716 1.88892 D1 3.12131 0.00038 -0.00692 -0.00156 -0.00831 3.11299 D2 -0.01818 0.00024 -0.01166 0.01086 0.00037 -0.01782 D3 -0.00813 0.00026 -0.00440 0.00636 0.00225 -0.00588 D4 3.13557 0.00012 -0.00914 0.01878 0.01092 -3.13669 D5 1.59700 -0.00037 0.01459 -0.05419 -0.03714 1.55986 D6 -1.54249 -0.00051 0.00985 -0.04177 -0.02846 -1.57095 D7 -1.81491 0.00077 -0.00666 0.13646 0.12975 -1.68516 D8 0.38155 0.00059 0.01132 0.18555 0.19738 0.57893 D9 2.56446 0.00047 0.00297 0.15890 0.16092 2.72538 D10 2.21974 0.00023 -0.00532 0.11606 0.11062 2.33035 D11 -1.86699 0.00005 0.01266 0.16516 0.17825 -1.68874 D12 0.31592 -0.00008 0.00431 0.13851 0.14178 0.45771 D13 0.22493 0.00041 0.00360 0.10012 0.10433 0.32926 D14 2.42139 0.00023 0.02159 0.14921 0.17197 2.59336 D15 -1.67888 0.00011 0.01324 0.12256 0.13550 -1.54338 D16 -0.27236 -0.00005 0.00402 -0.07614 -0.07143 -0.34379 D17 -2.32014 0.00055 0.00437 -0.09128 -0.08795 -2.40809 D18 1.84288 -0.00003 0.00247 -0.07658 -0.07377 1.76911 D19 2.87127 -0.00018 -0.00060 -0.06410 -0.06300 2.80826 D20 0.82349 0.00042 -0.00024 -0.07925 -0.07952 0.74397 D21 -1.29667 -0.00017 -0.00214 -0.06454 -0.06535 -1.36202 D22 -1.88792 -0.00072 -0.02812 -0.09192 -0.11910 -2.00702 D23 3.13446 0.00004 0.01095 -0.00785 0.00396 3.13841 D24 -0.01211 0.00029 0.00787 -0.01355 -0.00546 -0.01757 D25 1.25647 -0.00039 -0.01975 -0.09456 -0.11416 1.14231 D26 -0.00433 0.00036 0.01932 -0.01049 0.00889 0.00456 D27 3.13229 0.00062 0.01624 -0.01619 -0.00053 3.13176 D28 0.86478 0.00018 0.01625 -0.04798 -0.03018 0.83460 D29 2.99205 0.00073 0.01844 -0.06669 -0.04846 2.94359 D30 -1.23947 0.00006 0.01672 -0.05034 -0.03287 -1.27234 D31 -2.27952 -0.00013 0.00810 -0.04544 -0.03494 -2.31446 D32 -0.15225 0.00041 0.01029 -0.06414 -0.05321 -0.20546 D33 1.89941 -0.00026 0.00857 -0.04779 -0.03762 1.86179 D34 0.58930 0.00142 0.00835 0.23594 0.24389 0.83318 D35 -1.54200 0.00113 0.00508 0.24828 0.25388 -1.28812 D36 2.70266 0.00121 0.00611 0.24339 0.24934 2.95200 D37 2.71497 0.00103 0.00672 0.23889 0.24473 2.95970 D38 0.58367 0.00074 0.00345 0.25124 0.25472 0.83839 D39 -1.45486 0.00082 0.00448 0.24634 0.25019 -1.20467 D40 -1.53511 0.00099 0.00559 0.24603 0.25201 -1.28310 D41 2.61677 0.00070 0.00233 0.25837 0.26201 2.87878 D42 0.57825 0.00078 0.00336 0.25348 0.25747 0.83572 Item Value Threshold Converged? Maximum Force 0.001451 0.000450 NO RMS Force 0.000558 0.000300 NO Maximum Displacement 0.420890 0.001800 NO RMS Displacement 0.123851 0.001200 NO Predicted change in Energy=-2.621093D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.034319 -0.643337 0.067348 2 1 0 -0.283137 -1.196408 0.955674 3 1 0 0.997849 -0.673185 -0.224364 4 6 0 -0.929918 0.047520 -0.607613 5 1 0 -0.616965 0.602536 -1.473663 6 6 0 -2.176641 2.696050 -0.240006 7 1 0 -2.330440 2.741890 -1.305726 8 6 0 -1.531249 3.671744 0.366518 9 1 0 -1.357897 3.668574 1.427137 10 1 0 -1.134834 4.512604 -0.170265 11 6 0 -2.396643 0.145388 -0.259914 12 1 0 -2.678397 -0.677722 0.386957 13 1 0 -2.989429 0.073667 -1.166737 14 6 0 -2.749858 1.477035 0.453850 15 1 0 -2.373089 1.428166 1.468319 16 1 0 -3.832645 1.562079 0.497036 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075603 0.000000 3 H 1.073013 1.818565 0.000000 4 C 1.317176 2.099892 2.093462 0.000000 5 H 2.065524 3.041269 2.407454 1.075186 0.000000 6 C 3.979386 4.490684 4.629187 2.950282 2.887438 7 H 4.314773 4.981523 4.889743 3.115839 2.746095 8 C 4.577142 5.060020 5.062005 3.800728 3.693538 9 H 4.710994 5.004542 5.208442 4.175572 4.285349 10 H 5.277435 5.880982 5.607465 4.491128 4.153994 11 C 2.511924 2.782980 3.491977 1.510548 2.202141 12 H 2.663546 2.515898 3.726730 2.138299 3.057853 13 H 3.281728 3.666298 4.164642 2.134219 2.449998 14 C 3.466917 3.672035 4.373640 2.546055 3.004877 15 H 3.423987 3.393979 4.317878 2.880697 3.524329 16 H 4.413137 4.518695 5.371266 3.455425 3.891655 6 7 8 9 10 6 C 0.000000 7 H 1.077735 0.000000 8 C 1.317718 2.073580 0.000000 9 H 2.096547 3.045180 1.074697 0.000000 10 H 2.095255 2.419539 1.073464 1.820395 0.000000 11 C 2.560210 2.799988 3.684632 4.042026 4.546732 12 H 3.468022 3.831448 4.498247 4.660041 5.443580 13 H 2.897645 2.751908 4.174125 4.723710 4.912905 14 C 1.515259 2.207232 2.511849 2.772668 3.494639 15 H 2.136468 3.069693 2.637481 2.460028 3.705670 16 H 2.138100 2.626504 3.124763 3.380353 4.053279 11 12 13 14 15 11 C 0.000000 12 H 1.084129 0.000000 13 H 1.085757 1.753651 0.000000 14 C 1.551613 2.156979 2.157113 0.000000 15 H 2.152408 2.386906 3.026229 1.083278 0.000000 16 H 2.154551 2.522125 2.386321 1.086980 1.758302 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.278542 -0.899060 -0.293566 2 1 0 2.632892 -0.489314 -1.222795 3 1 0 2.674585 -1.860587 -0.029040 4 6 0 1.397028 -0.276351 0.461496 5 1 0 1.059943 -0.747463 1.367285 6 6 0 -1.536664 0.020783 0.364923 7 1 0 -1.530911 0.160347 1.433568 8 6 0 -2.296746 -0.916441 -0.164480 9 1 0 -2.335647 -1.088525 -1.224597 10 1 0 -2.905538 -1.563825 0.437676 11 6 0 0.788403 1.072251 0.157188 12 1 0 1.408089 1.604571 -0.555525 13 1 0 0.744811 1.663529 1.066781 14 6 0 -0.645715 0.958678 -0.424111 15 1 0 -0.570225 0.610167 -1.447015 16 1 0 -1.087092 1.951952 -0.435042 --------------------------------------------------------------------- Rotational constants (GHZ): 6.1646128 2.0671323 1.7505178 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.2476299239 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.689504804 A.U. after 11 cycles Convg = 0.9830D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001338610 0.000742058 0.001955322 2 1 -0.001527661 -0.000942593 -0.001427359 3 1 0.000193668 0.000861439 -0.000581958 4 6 0.002421035 -0.001466739 0.000565892 5 1 -0.000095668 0.000224172 -0.000032091 6 6 -0.001076388 -0.000106527 0.000516269 7 1 -0.000394942 0.000251510 0.000377287 8 6 0.000367278 -0.002082326 -0.000802235 9 1 0.000033793 -0.001038449 -0.000163647 10 1 -0.001337479 0.000246875 -0.000582040 11 6 0.000365919 0.000638765 -0.001344307 12 1 -0.000612691 -0.000181250 -0.000740375 13 1 0.000651462 -0.001155502 -0.000588658 14 6 0.002670721 0.002067275 0.001284717 15 1 -0.000487968 0.001726058 0.000650081 16 1 0.000167532 0.000215235 0.000913103 ------------------------------------------------------------------- Cartesian Forces: Max 0.002670721 RMS 0.001062242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002804146 RMS 0.000794110 Search for a local minimum. Step number 11 out of a maximum of 98 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 10 11 DE= -2.51D-03 DEPred=-2.62D-03 R= 9.59D-01 SS= 1.41D+00 RLast= 9.44D-01 DXNew= 5.0454D+00 2.8321D+00 Trust test= 9.59D-01 RLast= 9.44D-01 DXMaxT set to 3.00D+00 Eigenvalues --- 0.00092 0.00163 0.00799 0.01337 0.02001 Eigenvalues --- 0.02629 0.02881 0.03250 0.03493 0.03998 Eigenvalues --- 0.04299 0.04794 0.05398 0.05797 0.07134 Eigenvalues --- 0.08299 0.09287 0.10290 0.10595 0.10814 Eigenvalues --- 0.11668 0.12161 0.12644 0.15261 0.16010 Eigenvalues --- 0.16176 0.20410 0.26856 0.29622 0.32688 Eigenvalues --- 0.35592 0.35614 0.35633 0.36002 0.36476 Eigenvalues --- 0.36523 0.36661 0.36727 0.36774 0.36991 Eigenvalues --- 0.61182 0.636961000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-2.60383376D-04. DIIS coeffs: 2.89734 -1.89734 Iteration 1 RMS(Cart)= 0.14348593 RMS(Int)= 0.14450079 Iteration 2 RMS(Cart)= 0.11603652 RMS(Int)= 0.05587890 Iteration 3 RMS(Cart)= 0.05962705 RMS(Int)= 0.01364137 Iteration 4 RMS(Cart)= 0.00241062 RMS(Int)= 0.01350468 Iteration 5 RMS(Cart)= 0.00002225 RMS(Int)= 0.01350467 Iteration 6 RMS(Cart)= 0.00000066 RMS(Int)= 0.01350467 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03260 -0.00034 0.00120 -0.00042 0.00078 2.03338 R2 2.02770 0.00032 -0.00041 0.00084 0.00043 2.02813 R3 2.48910 -0.00186 0.00262 -0.00289 0.00340 2.49251 R4 8.64955 -0.00072 0.27621 0.19776 0.47500 9.12455 R5 2.03181 0.00011 -0.00195 0.00245 0.00051 2.03231 R6 2.85452 -0.00041 0.00193 -0.00234 -0.00631 2.84821 R7 2.03662 -0.00031 -0.00097 0.00079 -0.00018 2.03645 R8 2.49013 -0.00266 0.00496 -0.00411 0.00030 2.49043 R9 2.86343 -0.00219 0.01270 -0.01152 0.00820 2.87162 R10 2.03088 -0.00015 0.00088 0.00014 0.00102 2.03190 R11 2.02855 -0.00001 -0.00043 -0.00030 -0.00073 2.02782 R12 2.04871 -0.00014 0.00361 -0.00089 0.00272 2.05143 R13 2.05178 0.00021 -0.00118 0.00196 0.00077 2.05256 R14 2.93212 0.00280 -0.03166 0.00099 -0.03778 2.89434 R15 2.04710 0.00036 -0.00193 0.00264 0.00070 2.04780 R16 2.05409 -0.00011 0.00469 -0.00079 0.00390 2.05799 A1 2.01833 0.00063 -0.01238 0.01139 -0.00425 2.01409 A2 2.13603 0.00001 0.01077 -0.01188 0.00530 2.14133 A3 1.93384 0.00043 0.08068 0.04345 0.10286 2.03670 A4 2.12861 -0.00064 0.00133 0.00084 -0.00103 2.12759 A5 1.93755 -0.00009 -0.01465 0.01304 0.00929 1.94685 A6 0.81846 -0.00072 -0.08509 -0.05975 -0.13450 0.68397 A7 2.07784 0.00040 -0.01207 0.01555 -0.01390 2.06394 A8 2.18492 -0.00044 0.01741 -0.02355 0.02954 2.21446 A9 2.02038 0.00004 -0.00542 0.00788 -0.01646 2.00391 A10 2.08697 0.00068 -0.00312 0.00411 0.00460 2.09157 A11 2.01866 0.00071 -0.00940 -0.00165 -0.00800 2.01066 A12 2.17754 -0.00139 0.01248 -0.00256 0.00316 2.18070 A13 0.96678 0.00019 0.02511 -0.00568 -0.01232 0.95446 A14 1.57977 -0.00097 -0.16696 -0.04972 -0.18738 1.39239 A15 2.19569 0.00070 0.16460 0.07694 0.24870 2.44439 A16 2.13066 -0.00089 -0.00065 0.00046 -0.01760 2.11306 A17 2.13023 0.00027 0.01151 -0.00619 0.01148 2.14171 A18 2.02221 0.00062 -0.01099 0.00590 0.00594 2.02815 A19 1.91825 -0.00058 0.01829 -0.00661 0.03023 1.94847 A20 1.91092 -0.00019 0.01318 -0.00186 0.02799 1.93891 A21 1.96333 0.00015 -0.04219 0.00502 -0.09838 1.86495 A22 1.88210 -0.00047 0.01066 -0.00346 -0.00116 1.88094 A23 1.89438 0.00048 0.00856 -0.00204 0.03282 1.92720 A24 1.89295 0.00060 -0.00639 0.00880 0.01048 1.90343 A25 1.97543 -0.00074 -0.02074 -0.00640 -0.05366 1.92176 A26 1.91086 -0.00006 0.00734 0.00575 0.01995 1.93081 A27 1.90931 -0.00054 0.01526 -0.01521 0.00817 1.91748 A28 1.88904 0.00161 -0.02023 0.01878 -0.00538 1.88366 A29 1.88829 0.00043 0.00625 0.00073 0.02564 1.91393 A30 1.88892 -0.00070 0.01359 -0.00337 0.00677 1.89569 D1 3.11299 0.00061 -0.01577 0.01816 0.00806 3.12106 D2 -0.01782 0.00075 0.00069 0.03222 0.04450 0.02668 D3 -0.00588 0.00043 0.00426 -0.00139 0.00675 0.00087 D4 -3.13669 0.00057 0.02073 0.01266 0.04318 -3.09351 D5 1.55986 0.00043 -0.07046 -0.02009 -0.06723 1.49263 D6 -1.57095 0.00057 -0.05400 -0.00604 -0.03080 -1.60175 D7 -1.68516 0.00109 0.24618 0.13599 0.37450 -1.31066 D8 0.57893 0.00066 0.37450 0.18403 0.56065 1.13958 D9 2.72538 0.00098 0.30532 0.18563 0.48966 -3.06814 D10 2.33035 -0.00004 0.20987 0.07442 0.27520 2.60555 D11 -1.68874 -0.00047 0.33820 0.12245 0.46135 -1.22739 D12 0.45771 -0.00015 0.26901 0.12405 0.39036 0.84807 D13 0.32926 0.00075 0.19796 0.08398 0.27771 0.60697 D14 2.59336 0.00031 0.32628 0.13202 0.46385 3.05721 D15 -1.54338 0.00063 0.25709 0.13361 0.39287 -1.15051 D16 -0.34379 0.00002 -0.13553 0.02026 -0.10679 -0.45058 D17 -2.40809 0.00105 -0.16687 0.02955 -0.14258 -2.55067 D18 1.76911 0.00033 -0.13997 0.01640 -0.11093 1.65818 D19 2.80826 0.00015 -0.11954 0.03385 -0.07143 2.73683 D20 0.74397 0.00118 -0.15088 0.04314 -0.10723 0.63674 D21 -1.36202 0.00046 -0.12398 0.02999 -0.07558 -1.43759 D22 -2.00702 -0.00048 -0.22597 -0.08278 -0.29769 -2.30471 D23 3.13841 -0.00007 0.00750 0.00196 0.01801 -3.12676 D24 -0.01757 0.00036 -0.01036 0.01593 0.00664 -0.01093 D25 1.14231 -0.00026 -0.21660 -0.06670 -0.27964 0.86267 D26 0.00456 0.00014 0.01687 0.01805 0.03606 0.04061 D27 3.13176 0.00057 -0.00100 0.03201 0.02468 -3.12674 D28 0.83460 -0.00036 -0.05726 0.00748 -0.03282 0.80178 D29 2.94359 0.00116 -0.09194 0.03127 -0.06118 2.88241 D30 -1.27234 -0.00004 -0.06236 0.02156 -0.03561 -1.30795 D31 -2.31446 -0.00057 -0.06629 -0.00801 -0.05007 -2.36453 D32 -0.20546 0.00096 -0.10097 0.01577 -0.07844 -0.28390 D33 1.86179 -0.00025 -0.07139 0.00606 -0.05286 1.80892 D34 0.83318 0.00139 0.46273 0.11949 0.57286 1.40604 D35 -1.28812 0.00081 0.48170 0.10313 0.58500 -0.70312 D36 2.95200 0.00054 0.47309 0.09662 0.56589 -2.76529 D37 2.95970 0.00109 0.46433 0.11300 0.56860 -2.75489 D38 0.83839 0.00051 0.48329 0.09663 0.58075 1.41914 D39 -1.20467 0.00024 0.47469 0.09013 0.56164 -0.64303 D40 -1.28310 0.00112 0.47816 0.11257 0.59189 -0.69121 D41 2.87878 0.00054 0.49712 0.09620 0.60403 -2.80037 D42 0.83572 0.00027 0.48851 0.08970 0.58493 1.42065 Item Value Threshold Converged? Maximum Force 0.002804 0.000450 NO RMS Force 0.000794 0.000300 NO Maximum Displacement 0.988105 0.001800 NO RMS Displacement 0.304296 0.001200 NO Predicted change in Energy=-2.315270D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.127924 -0.816538 0.205237 2 1 0 -0.553893 -1.471531 0.945065 3 1 0 0.938255 -0.875518 0.097384 4 6 0 -0.855368 0.021275 -0.507922 5 1 0 -0.352964 0.657340 -1.214754 6 6 0 -2.344287 2.732544 -0.226410 7 1 0 -2.824525 2.788007 -1.189533 8 6 0 -1.657658 3.763200 0.224249 9 1 0 -1.159369 3.724506 1.176270 10 1 0 -1.541395 4.671709 -0.334851 11 6 0 -2.343560 0.238071 -0.408134 12 1 0 -2.851257 -0.640986 -0.023479 13 1 0 -2.770892 0.469157 -1.379598 14 6 0 -2.556712 1.430978 0.528560 15 1 0 -1.850206 1.343894 1.345604 16 1 0 -3.565857 1.400492 0.936863 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076016 0.000000 3 H 1.073242 1.816672 0.000000 4 C 1.318977 2.104881 2.094688 0.000000 5 H 2.058964 3.039290 2.395539 1.075454 0.000000 6 C 4.206490 4.717214 4.888562 3.105979 3.041161 7 H 4.712725 5.277873 5.407041 3.463666 3.263280 8 C 4.828504 5.398174 5.317196 3.896377 3.663240 9 H 4.756875 5.236302 5.169550 4.079564 3.971750 10 H 5.693017 6.352380 6.091569 4.703947 4.278055 11 C 2.529322 2.820779 3.502277 1.507207 2.188355 12 H 2.738553 2.627883 3.798686 2.157973 3.057165 13 H 3.339161 3.753054 4.212767 2.151662 2.430836 14 C 3.324887 3.550960 4.209588 2.440518 2.914476 15 H 2.989006 3.125296 3.776157 2.484871 3.044426 16 H 4.155704 4.161791 5.115855 3.366955 3.937564 6 7 8 9 10 6 C 0.000000 7 H 1.077641 0.000000 8 C 1.317879 2.076382 0.000000 9 H 2.086991 3.040855 1.075237 0.000000 10 H 2.101608 2.434181 1.073078 1.823903 0.000000 11 C 2.501083 2.709997 3.646492 4.008475 4.506216 12 H 3.417441 3.621931 4.569782 4.833157 5.480640 13 H 2.575802 2.327244 3.829143 4.441483 4.501622 14 C 1.519598 2.205696 2.517969 2.762674 3.504095 15 H 2.154923 3.075985 2.673492 2.484601 3.740808 16 H 2.149372 2.645057 3.119525 3.354034 4.051736 11 12 13 14 15 11 C 0.000000 12 H 1.085568 0.000000 13 H 1.086166 1.754405 0.000000 14 C 1.531619 2.164379 2.147567 0.000000 15 H 2.131160 2.610793 3.006586 1.083649 0.000000 16 H 2.157370 2.366546 2.620180 1.089042 1.764576 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.425978 -0.766048 0.228003 2 1 0 -2.871133 -0.225663 1.045090 3 1 0 -2.846960 -1.733710 0.032417 4 6 0 -1.416690 -0.289941 -0.475105 5 1 0 -1.014102 -0.899053 -1.264729 6 6 0 1.647046 0.169208 -0.251925 7 1 0 1.828238 0.701375 -1.171316 8 6 0 2.398776 -0.865548 0.065859 9 1 0 2.226832 -1.419062 0.971503 10 1 0 3.193679 -1.219482 -0.562119 11 6 0 -0.704457 1.021120 -0.261757 12 1 0 -1.345003 1.750131 0.224764 13 1 0 -0.376419 1.445917 -1.206053 14 6 0 0.522177 0.724047 0.605982 15 1 0 0.229351 0.005807 1.362738 16 1 0 0.850277 1.636715 1.101361 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0855525 1.9158021 1.7046718 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.3906330286 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.687235333 A.U. after 13 cycles Convg = 0.5641D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005317572 0.000243316 0.001574349 2 1 -0.001712984 -0.000348543 -0.001740259 3 1 0.000028978 0.001291102 -0.000847886 4 6 0.008553073 -0.007070004 -0.010596212 5 1 0.000177902 0.001207057 -0.000158888 6 6 -0.001059553 0.003284599 0.006552664 7 1 -0.000552625 0.000341290 0.000899962 8 6 0.002331992 -0.004358968 0.000282943 9 1 -0.000539114 0.001065440 -0.000005826 10 1 -0.001019990 -0.000379308 -0.000853897 11 6 0.003605868 -0.008815829 0.002695272 12 1 0.003135136 -0.000188556 0.000411046 13 1 0.001575351 -0.003081586 0.000247680 14 6 -0.006197054 0.010905297 0.001034144 15 1 -0.003894216 0.003335888 0.001769811 16 1 0.000884808 0.002568804 -0.001264903 ------------------------------------------------------------------- Cartesian Forces: Max 0.010905297 RMS 0.003755611 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.015929619 RMS 0.002757949 Search for a local minimum. Step number 12 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 11 DE= 2.27D-03 DEPred=-2.32D-03 R=-9.80D-01 Trust test=-9.80D-01 RLast= 2.29D+00 DXMaxT set to 1.50D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00168 0.00227 0.00967 0.01250 0.01990 Eigenvalues --- 0.02461 0.02577 0.02976 0.03166 0.03885 Eigenvalues --- 0.04630 0.04754 0.05469 0.05714 0.07763 Eigenvalues --- 0.08331 0.08564 0.09326 0.10233 0.10424 Eigenvalues --- 0.11977 0.12593 0.13060 0.14582 0.16005 Eigenvalues --- 0.16115 0.20218 0.27023 0.30037 0.32274 Eigenvalues --- 0.35594 0.35616 0.35700 0.35976 0.36472 Eigenvalues --- 0.36522 0.36661 0.36727 0.36774 0.36963 Eigenvalues --- 0.60554 0.627401000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.89835491D-03 EMin= 1.68311148D-03 Quartic linear search produced a step of -0.58907. Iteration 1 RMS(Cart)= 0.11967699 RMS(Int)= 0.02766713 Iteration 2 RMS(Cart)= 0.03006916 RMS(Int)= 0.00372791 Iteration 3 RMS(Cart)= 0.00064531 RMS(Int)= 0.00368713 Iteration 4 RMS(Cart)= 0.00000237 RMS(Int)= 0.00368713 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00368713 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03338 -0.00031 -0.00046 -0.00077 -0.00122 2.03215 R2 2.02813 0.00004 -0.00026 0.00061 0.00036 2.02849 R3 2.49251 -0.00737 -0.00200 -0.00433 -0.00998 2.48253 R4 9.12455 0.00339 -0.27981 0.19448 -0.08360 9.04095 R5 2.03231 0.00090 -0.00030 0.00007 -0.00023 2.03208 R6 2.84821 -0.00042 0.00372 0.00271 0.00826 2.85647 R7 2.03645 -0.00054 0.00010 -0.00282 -0.00271 2.03373 R8 2.49043 -0.00373 -0.00018 -0.00134 -0.00182 2.48861 R9 2.87162 -0.00427 -0.00483 -0.00484 -0.01469 2.85693 R10 2.03190 -0.00029 -0.00060 -0.00009 -0.00069 2.03122 R11 2.02782 0.00001 0.00043 -0.00041 0.00002 2.02784 R12 2.05143 -0.00117 -0.00160 0.00023 -0.00137 2.05006 R13 2.05256 -0.00150 -0.00045 -0.00133 -0.00179 2.05077 R14 2.89434 0.01593 0.02226 0.02137 0.04473 2.93907 R15 2.04780 -0.00147 -0.00041 -0.00193 -0.00234 2.04546 R16 2.05799 -0.00137 -0.00230 0.00111 -0.00119 2.05680 A1 2.01409 0.00151 0.00250 0.00642 0.01049 2.02458 A2 2.14133 -0.00093 -0.00312 -0.00686 -0.01293 2.12840 A3 2.03670 -0.00241 -0.06060 0.01003 -0.04343 1.99328 A4 2.12759 -0.00056 0.00061 0.00071 0.00260 2.13019 A5 1.94685 0.00062 -0.00547 0.02782 0.02142 1.96826 A6 0.68397 0.00184 0.07923 -0.04355 0.02946 0.71343 A7 2.06394 0.00159 0.00819 0.00875 0.02216 2.08611 A8 2.21446 -0.00214 -0.01740 -0.01713 -0.04506 2.16940 A9 2.00391 0.00050 0.00970 0.00839 0.02353 2.02744 A10 2.09157 0.00119 -0.00271 0.00239 -0.00247 2.08910 A11 2.01066 0.00109 0.00471 0.00088 0.00379 2.01445 A12 2.18070 -0.00226 -0.00186 -0.00384 -0.00182 2.17888 A13 0.95446 0.00140 0.00726 0.00506 0.02072 0.97518 A14 1.39239 0.00101 0.11038 -0.05040 0.04898 1.44137 A15 2.44439 -0.00148 -0.14651 0.07270 -0.07336 2.37103 A16 2.11306 0.00136 0.01037 -0.00555 0.01292 2.12598 A17 2.14171 -0.00129 -0.00676 0.00413 -0.00659 2.13512 A18 2.02815 -0.00005 -0.00350 0.00161 -0.00610 2.02205 A19 1.94847 -0.00119 -0.01781 -0.00733 -0.02816 1.92031 A20 1.93891 -0.00434 -0.01649 -0.01591 -0.03779 1.90112 A21 1.86495 0.00453 0.05795 0.02713 0.09742 1.96237 A22 1.88094 0.00061 0.00068 -0.00780 -0.00572 1.87522 A23 1.92720 0.00070 -0.01933 0.00177 -0.02353 1.90366 A24 1.90343 -0.00034 -0.00617 0.00243 -0.00441 1.89902 A25 1.92176 0.00251 0.03161 0.02155 0.05401 1.97578 A26 1.93081 -0.00370 -0.01175 -0.01419 -0.02794 1.90287 A27 1.91748 -0.00100 -0.00481 -0.00895 -0.01312 1.90436 A28 1.88366 0.00083 0.00317 0.00592 0.01173 1.89540 A29 1.91393 0.00218 -0.01510 0.00675 -0.01128 1.90266 A30 1.89569 -0.00080 -0.00399 -0.01111 -0.01521 1.88048 D1 3.12106 0.00163 -0.00475 0.01466 0.00799 3.12905 D2 0.02668 0.00309 -0.02621 0.01423 -0.01479 0.01188 D3 0.00087 0.00040 -0.00397 -0.00153 -0.00572 -0.00486 D4 -3.09351 0.00185 -0.02544 -0.00196 -0.02851 -3.12202 D5 1.49263 0.00353 0.03960 0.01452 0.04776 1.54039 D6 -1.60175 0.00499 0.01814 0.01409 0.02497 -1.57678 D7 -1.31066 0.00005 -0.22061 0.09397 -0.12520 -1.43587 D8 1.13958 -0.00061 -0.33026 0.14592 -0.18585 0.95374 D9 -3.06814 -0.00009 -0.28845 0.11777 -0.17004 3.04501 D10 2.60555 -0.00040 -0.16211 0.04196 -0.11851 2.48705 D11 -1.22739 -0.00106 -0.27177 0.09390 -0.17915 -1.40654 D12 0.84807 -0.00054 -0.22995 0.06576 -0.16334 0.68473 D13 0.60697 0.00145 -0.16359 0.06787 -0.09614 0.51083 D14 3.05721 0.00079 -0.27325 0.11981 -0.15678 2.90043 D15 -1.15051 0.00132 -0.23143 0.09166 -0.14097 -1.29148 D16 -0.45058 -0.00103 0.06290 0.03467 0.09522 -0.35536 D17 -2.55067 0.00197 0.08399 0.06048 0.14399 -2.40668 D18 1.65818 0.00204 0.06535 0.04996 0.11204 1.77022 D19 2.73683 0.00035 0.04208 0.03422 0.07308 2.80991 D20 0.63674 0.00335 0.06317 0.06002 0.12186 0.75859 D21 -1.43759 0.00343 0.04452 0.04950 0.08990 -1.34769 D22 -2.30471 0.00225 0.17536 -0.07546 0.09400 -2.21070 D23 -3.12676 0.00032 -0.01061 0.00546 -0.00642 -3.13319 D24 -0.01093 0.00121 -0.00391 0.01482 0.01058 -0.00035 D25 0.86267 0.00133 0.16473 -0.04718 0.11187 0.97453 D26 0.04061 -0.00060 -0.02124 0.03374 0.01144 0.05205 D27 -3.12674 0.00029 -0.01454 0.04310 0.02844 -3.09830 D28 0.80178 0.00305 0.01933 0.07959 0.09472 0.89649 D29 2.88241 0.00334 0.03604 0.09170 0.12574 3.00816 D30 -1.30795 -0.00063 0.02098 0.06316 0.08247 -1.22549 D31 -2.36453 0.00393 0.02950 0.05250 0.07746 -2.28707 D32 -0.28390 0.00423 0.04620 0.06461 0.10849 -0.17541 D33 1.80892 0.00025 0.03114 0.03608 0.06521 1.87413 D34 1.40604 -0.00465 -0.33746 0.04538 -0.29304 1.11300 D35 -0.70312 -0.00214 -0.34461 0.04620 -0.29976 -1.00288 D36 -2.76529 -0.00288 -0.33335 0.05233 -0.28196 -3.04725 D37 -2.75489 -0.00286 -0.33495 0.05441 -0.28028 -3.03517 D38 1.41914 -0.00035 -0.34210 0.05522 -0.28700 1.13214 D39 -0.64303 -0.00109 -0.33085 0.06136 -0.26920 -0.91223 D40 -0.69121 -0.00190 -0.34867 0.04741 -0.30329 -0.99450 D41 -2.80037 0.00061 -0.35582 0.04822 -0.31001 -3.11038 D42 1.42065 -0.00013 -0.34457 0.05436 -0.29221 1.12843 Item Value Threshold Converged? Maximum Force 0.015930 0.000450 NO RMS Force 0.002758 0.000300 NO Maximum Displacement 0.529198 0.001800 NO RMS Displacement 0.143079 0.001200 NO Predicted change in Energy=-2.685321D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.075773 -0.787072 0.128441 2 1 0 -0.459614 -1.409192 0.917142 3 1 0 0.978089 -0.863668 -0.060676 4 6 0 -0.849787 0.023999 -0.556296 5 1 0 -0.422578 0.637391 -1.329330 6 6 0 -2.292073 2.749364 -0.239933 7 1 0 -2.664481 2.830168 -1.246413 8 6 0 -1.604987 3.743568 0.283265 9 1 0 -1.210808 3.695981 1.282120 10 1 0 -1.396674 4.645493 -0.259556 11 6 0 -2.333038 0.190113 -0.317033 12 1 0 -2.722175 -0.671158 0.215576 13 1 0 -2.841005 0.237019 -1.274880 14 6 0 -2.663598 1.478272 0.489383 15 1 0 -2.130246 1.442719 1.430597 16 1 0 -3.728863 1.493605 0.712144 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075368 0.000000 3 H 1.073432 1.822282 0.000000 4 C 1.313697 2.092198 2.091584 0.000000 5 H 2.067478 3.039163 2.413407 1.075332 0.000000 6 C 4.189757 4.689383 4.876483 3.099659 3.023611 7 H 4.655756 5.245435 5.321534 3.412325 3.137081 8 C 4.784263 5.316448 5.293128 3.887208 3.694170 9 H 4.766240 5.173035 5.233046 4.122324 4.098286 10 H 5.604292 6.238743 6.002492 4.663191 4.261239 11 C 2.499716 2.755119 3.484212 1.511580 2.207863 12 H 2.650372 2.481143 3.715552 2.141230 3.063850 13 H 3.265668 3.631253 4.155874 2.127602 2.451949 14 C 3.458165 3.657592 4.364532 2.549170 3.006156 15 H 3.299763 3.344854 4.147899 2.756825 3.343932 16 H 4.345948 4.376785 5.320656 3.472428 3.978974 6 7 8 9 10 6 C 0.000000 7 H 1.076206 0.000000 8 C 1.316915 2.072858 0.000000 9 H 2.093289 3.042412 1.074874 0.000000 10 H 2.097005 2.424175 1.073088 1.820133 0.000000 11 C 2.560739 2.818420 3.676610 4.013452 4.553075 12 H 3.477419 3.794736 4.554393 4.742746 5.499952 13 H 2.772061 2.599307 4.031308 4.600023 4.748855 14 C 1.511822 2.200139 2.508926 2.767176 3.492462 15 H 2.127011 3.062156 2.624152 2.438154 3.694929 16 H 2.132544 2.599087 3.123639 3.393513 4.039518 11 12 13 14 15 11 C 0.000000 12 H 1.084844 0.000000 13 H 1.085220 1.749390 0.000000 14 C 1.555291 2.167591 2.164442 0.000000 15 H 2.159712 2.509010 3.046063 1.082410 0.000000 16 H 2.169475 2.438483 2.513079 1.088414 1.753380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.415098 -0.790260 0.267741 2 1 0 -2.819872 -0.243291 1.100447 3 1 0 -2.858696 -1.748298 0.073724 4 6 0 -1.430912 -0.316980 -0.462452 5 1 0 -1.048214 -0.902236 -1.279370 6 6 0 1.637134 0.099764 -0.316494 7 1 0 1.779820 0.454840 -1.322368 8 6 0 2.365931 -0.901453 0.131484 9 1 0 2.246492 -1.288051 1.127290 10 1 0 3.107897 -1.386766 -0.473061 11 6 0 -0.753509 1.012417 -0.220167 12 1 0 -1.396124 1.654127 0.373248 13 1 0 -0.593332 1.504839 -1.173879 14 6 0 0.615987 0.858123 0.500670 15 1 0 0.456777 0.338522 1.436768 16 1 0 1.008053 1.846649 0.732504 --------------------------------------------------------------------- Rotational constants (GHZ): 6.7585234 1.9222657 1.6830388 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2927127612 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691224269 A.U. after 13 cycles Convg = 0.2786D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001972428 -0.002626343 0.002569338 2 1 -0.000342916 -0.000393946 -0.000683520 3 1 -0.000015515 0.000328938 -0.000279858 4 6 -0.001603432 0.002946334 0.000382963 5 1 -0.000464570 0.000768117 0.000337966 6 6 -0.002444479 0.000640522 -0.000022670 7 1 -0.000475602 0.000448026 -0.000856599 8 6 0.001714896 -0.001751655 0.000323122 9 1 -0.000815131 -0.000198262 0.000166056 10 1 -0.000147094 -0.000478341 -0.001242508 11 6 -0.000892375 0.001590270 -0.001628743 12 1 0.000770138 0.000625403 0.000439362 13 1 -0.001761868 -0.000161457 -0.000261079 14 6 0.004270761 -0.000253883 0.000741623 15 1 -0.000477532 -0.000835269 0.001672184 16 1 0.000712289 -0.000648454 -0.001657638 ------------------------------------------------------------------- Cartesian Forces: Max 0.004270761 RMS 0.001318350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.004040704 RMS 0.000799237 Search for a local minimum. Step number 13 out of a maximum of 98 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 11 13 DE= -1.72D-03 DEPred=-2.69D-03 R= 6.40D-01 SS= 1.41D+00 RLast= 1.31D+00 DXNew= 2.5227D+00 3.9246D+00 Trust test= 6.40D-01 RLast= 1.31D+00 DXMaxT set to 2.52D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00202 0.00931 0.01327 0.01994 Eigenvalues --- 0.02521 0.02743 0.03045 0.03211 0.03780 Eigenvalues --- 0.04455 0.04847 0.05345 0.05647 0.07618 Eigenvalues --- 0.08439 0.09322 0.09961 0.10366 0.10796 Eigenvalues --- 0.12061 0.12716 0.13029 0.14869 0.16011 Eigenvalues --- 0.16143 0.19846 0.27393 0.29879 0.32794 Eigenvalues --- 0.35595 0.35619 0.35722 0.35948 0.36514 Eigenvalues --- 0.36523 0.36661 0.36726 0.36776 0.36925 Eigenvalues --- 0.61866 0.629211000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-5.90175850D-04 EMin= 1.51585910D-03 Quartic linear search produced a step of 0.03895. Iteration 1 RMS(Cart)= 0.03298602 RMS(Int)= 0.00058324 Iteration 2 RMS(Cart)= 0.00066244 RMS(Int)= 0.00025004 Iteration 3 RMS(Cart)= 0.00000021 RMS(Int)= 0.00025004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03215 -0.00015 -0.00002 -0.00032 -0.00034 2.03181 R2 2.02849 0.00001 0.00003 -0.00013 -0.00010 2.02840 R3 2.48253 0.00404 -0.00026 0.00537 0.00527 2.48780 R4 9.04095 -0.00100 0.01524 0.00211 0.01728 9.05823 R5 2.03208 0.00001 0.00001 -0.00023 -0.00022 2.03187 R6 2.85647 -0.00037 0.00008 -0.00180 -0.00183 2.85464 R7 2.03373 0.00100 -0.00011 0.00199 0.00188 2.03562 R8 2.48861 -0.00111 -0.00006 -0.00074 -0.00079 2.48782 R9 2.85693 -0.00040 -0.00025 -0.00152 -0.00154 2.85539 R10 2.03122 -0.00014 0.00001 -0.00027 -0.00026 2.03096 R11 2.02784 0.00020 -0.00003 0.00047 0.00044 2.02828 R12 2.05006 -0.00056 0.00005 -0.00109 -0.00104 2.04902 R13 2.05077 0.00105 -0.00004 0.00223 0.00220 2.05296 R14 2.93907 -0.00246 0.00027 -0.00892 -0.00873 2.93035 R15 2.04546 0.00125 -0.00006 0.00270 0.00264 2.04810 R16 2.05680 -0.00105 0.00011 -0.00237 -0.00227 2.05454 A1 2.02458 0.00003 0.00024 0.00373 0.00372 2.02829 A2 2.12840 0.00030 -0.00030 -0.00170 -0.00148 2.12692 A3 1.99328 0.00092 0.00231 0.02233 0.02409 2.01737 A4 2.13019 -0.00033 0.00006 -0.00201 -0.00223 2.12796 A5 1.96826 -0.00023 0.00120 -0.00823 -0.00685 1.96141 A6 0.71343 -0.00119 -0.00409 -0.01983 -0.02383 0.68960 A7 2.08611 0.00072 0.00032 0.00472 0.00467 2.09078 A8 2.16940 -0.00009 -0.00060 -0.00224 -0.00214 2.16726 A9 2.02744 -0.00063 0.00028 -0.00264 -0.00274 2.02470 A10 2.08910 0.00013 0.00008 -0.00330 -0.00300 2.08611 A11 2.01445 0.00072 -0.00016 0.00020 0.00025 2.01470 A12 2.17888 -0.00084 0.00005 0.00366 0.00317 2.18205 A13 0.97518 0.00053 0.00033 0.01097 0.01056 0.98574 A14 1.44137 -0.00032 -0.00539 -0.00904 -0.01382 1.42755 A15 2.37103 -0.00036 0.00683 0.00611 0.01308 2.38411 A16 2.12598 -0.00013 -0.00018 0.00215 0.00160 2.12758 A17 2.13512 -0.00046 0.00019 -0.00623 -0.00585 2.12927 A18 2.02205 0.00059 -0.00001 0.00413 0.00428 2.02633 A19 1.92031 -0.00038 0.00008 -0.00736 -0.00713 1.91319 A20 1.90112 0.00141 -0.00038 0.01780 0.01773 1.91885 A21 1.96237 -0.00060 -0.00004 -0.01063 -0.01161 1.95076 A22 1.87522 -0.00005 -0.00027 0.00291 0.00254 1.87776 A23 1.90366 0.00014 0.00036 -0.00379 -0.00324 1.90043 A24 1.89902 -0.00049 0.00024 0.00180 0.00228 1.90129 A25 1.97578 -0.00094 0.00001 -0.00869 -0.00875 1.96703 A26 1.90287 0.00138 -0.00031 0.02022 0.01991 1.92279 A27 1.90436 0.00011 -0.00019 -0.00661 -0.00703 1.89732 A28 1.89540 0.00041 0.00025 0.00607 0.00614 1.90153 A29 1.90266 -0.00093 0.00056 -0.01359 -0.01300 1.88966 A30 1.88048 0.00002 -0.00033 0.00323 0.00295 1.88343 D1 3.12905 -0.00012 0.00063 0.00097 0.00154 3.13059 D2 0.01188 -0.00028 0.00116 0.00926 0.01049 0.02238 D3 -0.00486 0.00020 0.00004 -0.00138 -0.00130 -0.00616 D4 -3.12202 0.00004 0.00057 0.00692 0.00765 -3.11437 D5 1.54039 -0.00056 -0.00076 -0.02570 -0.02614 1.51425 D6 -1.57678 -0.00073 -0.00023 -0.01740 -0.01719 -1.59396 D7 -1.43587 0.00071 0.00971 0.06650 0.07639 -1.35948 D8 0.95374 0.00040 0.01460 0.06995 0.08471 1.03845 D9 3.04501 0.00077 0.01245 0.06879 0.08138 3.12639 D10 2.48705 -0.00006 0.00610 0.04615 0.05222 2.53926 D11 -1.40654 -0.00038 0.01099 0.04960 0.06054 -1.34599 D12 0.68473 -0.00001 0.00884 0.04843 0.05721 0.74195 D13 0.51083 0.00016 0.00707 0.03959 0.04667 0.55750 D14 2.90043 -0.00016 0.01196 0.04304 0.05499 2.95542 D15 -1.29148 0.00021 0.00981 0.04188 0.05166 -1.23982 D16 -0.35536 0.00079 -0.00045 0.01889 0.01848 -0.33688 D17 -2.40668 0.00024 0.00005 0.00912 0.00906 -2.39762 D18 1.77022 0.00028 0.00004 0.00151 0.00165 1.77187 D19 2.80991 0.00061 0.00006 0.02683 0.02703 2.83694 D20 0.75859 0.00006 0.00057 0.01706 0.01761 0.77621 D21 -1.34769 0.00010 0.00056 0.00946 0.01020 -1.33749 D22 -2.21070 -0.00015 -0.00793 -0.01378 -0.02138 -2.23209 D23 -3.13319 -0.00044 0.00045 -0.00912 -0.00851 3.14148 D24 -0.00035 -0.00028 0.00067 -0.00074 -0.00012 -0.00048 D25 0.97453 -0.00052 -0.00653 -0.03003 -0.03628 0.93826 D26 0.05205 -0.00080 0.00185 -0.02537 -0.02341 0.02864 D27 -3.09830 -0.00064 0.00207 -0.01700 -0.01502 -3.11332 D28 0.89649 -0.00099 0.00241 0.00548 0.00821 0.90471 D29 3.00816 -0.00011 0.00251 0.02177 0.02437 3.03253 D30 -1.22549 0.00076 0.00182 0.03340 0.03527 -1.19022 D31 -2.28707 -0.00065 0.00107 0.02103 0.02248 -2.26459 D32 -0.17541 0.00023 0.00117 0.03732 0.03865 -0.13677 D33 1.87413 0.00110 0.00048 0.04895 0.04954 1.92367 D34 1.11300 0.00147 0.01090 0.04883 0.05958 1.17258 D35 -1.00288 0.00005 0.01111 0.02457 0.03568 -0.96720 D36 -3.04725 0.00031 0.01106 0.02485 0.03598 -3.01127 D37 -3.03517 0.00068 0.01123 0.02965 0.04072 -2.99444 D38 1.13214 -0.00075 0.01144 0.00539 0.01682 1.14896 D39 -0.91223 -0.00049 0.01139 0.00567 0.01712 -0.89511 D40 -0.99450 0.00042 0.01124 0.03202 0.04323 -0.95127 D41 -3.11038 -0.00101 0.01145 0.00776 0.01932 -3.09106 D42 1.12843 -0.00074 0.01140 0.00805 0.01963 1.14806 Item Value Threshold Converged? Maximum Force 0.004041 0.000450 NO RMS Force 0.000799 0.000300 NO Maximum Displacement 0.123562 0.001800 NO RMS Displacement 0.033063 0.001200 NO Predicted change in Energy=-3.098862D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.085245 -0.802015 0.138871 2 1 0 -0.495086 -1.449167 0.893358 3 1 0 0.973155 -0.874851 -0.024317 4 6 0 -0.838569 0.035805 -0.542085 5 1 0 -0.392012 0.675197 -1.282260 6 6 0 -2.316241 2.751157 -0.232089 7 1 0 -2.729868 2.836596 -1.223036 8 6 0 -1.604535 3.742593 0.261570 9 1 0 -1.174299 3.698031 1.245424 10 1 0 -1.419697 4.641931 -0.294345 11 6 0 -2.324843 0.204301 -0.331032 12 1 0 -2.720068 -0.663887 0.184468 13 1 0 -2.829717 0.274471 -1.290409 14 6 0 -2.647447 1.472260 0.501308 15 1 0 -2.103178 1.426660 1.437431 16 1 0 -3.709962 1.467520 0.731691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075187 0.000000 3 H 1.073381 1.824198 0.000000 4 C 1.316488 2.093710 2.092778 0.000000 5 H 2.072649 3.042509 2.418418 1.075218 0.000000 6 C 4.211886 4.714442 4.900125 3.106887 3.019127 7 H 4.699821 5.276471 5.378117 3.447483 3.184451 8 C 4.793408 5.346439 5.295942 3.869475 3.641778 9 H 4.760348 5.203742 5.209131 4.088984 4.017298 10 H 5.621831 6.274314 6.019430 4.649245 4.215103 11 C 2.499856 2.753380 3.483595 1.510611 2.205088 12 H 2.638835 2.463683 3.705130 2.134827 3.060111 13 H 3.276246 3.631841 4.169624 2.140472 2.470436 14 C 3.445079 3.649808 4.346720 2.534583 2.983859 15 H 3.274951 3.339514 4.110655 2.729871 3.299925 16 H 4.317499 4.343803 5.290542 3.452131 3.961385 6 7 8 9 10 6 C 0.000000 7 H 1.077202 0.000000 8 C 1.316499 2.071535 0.000000 9 H 2.093716 3.042229 1.074736 0.000000 10 H 2.093488 2.416246 1.073319 1.822650 0.000000 11 C 2.548792 2.808683 3.659171 4.001889 4.529149 12 H 3.463975 3.772871 4.546144 4.747774 5.483788 13 H 2.741838 2.564956 3.992190 4.570735 4.696276 14 C 1.511008 2.200357 2.509891 2.770908 3.491024 15 H 2.141724 3.075508 2.644776 2.461465 3.715395 16 H 2.125806 2.579906 3.135250 3.415946 4.046597 11 12 13 14 15 11 C 0.000000 12 H 1.084294 0.000000 13 H 1.086382 1.751514 0.000000 14 C 1.550672 2.160738 2.162908 0.000000 15 H 2.161194 2.514131 3.049018 1.083806 0.000000 16 H 2.154915 2.412932 2.507406 1.087215 1.755418 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.429255 -0.771712 0.259965 2 1 0 -2.854961 -0.191577 1.058867 3 1 0 -2.870133 -1.734848 0.086353 4 6 0 -1.420942 -0.327570 -0.460579 5 1 0 -1.014376 -0.940019 -1.245247 6 6 0 1.649320 0.119375 -0.297864 7 1 0 1.818984 0.512953 -1.286132 8 6 0 2.360334 -0.905478 0.123212 9 1 0 2.222906 -1.328400 1.101633 10 1 0 3.110388 -1.367604 -0.489873 11 6 0 -0.740716 1.002887 -0.238947 12 1 0 -1.391374 1.653290 0.334912 13 1 0 -0.552316 1.486269 -1.193449 14 6 0 0.603181 0.842709 0.517934 15 1 0 0.423034 0.314735 1.447141 16 1 0 0.976315 1.833931 0.763463 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8334747 1.9208866 1.6850532 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4820991932 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691589110 A.U. after 11 cycles Convg = 0.3722D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000183543 -0.000047236 -0.000214059 2 1 -0.000130632 -0.000371080 -0.000542082 3 1 -0.000003319 0.000172433 -0.000032960 4 6 0.000036360 0.000570485 0.000309613 5 1 0.000199380 0.000463824 0.000408185 6 6 -0.000319621 0.000475455 0.000692433 7 1 -0.000368117 -0.000156362 -0.000067345 8 6 0.000971762 -0.000759606 0.000144203 9 1 -0.000218556 -0.000324242 -0.000110738 10 1 -0.000067599 -0.000199200 -0.000519757 11 6 0.000708481 -0.000784164 0.000093190 12 1 0.000014552 -0.000012886 0.000121307 13 1 -0.000084567 -0.000335327 0.000234719 14 6 0.000163457 0.000943350 -0.000382199 15 1 -0.000441928 0.000325643 -0.000075166 16 1 -0.000276111 0.000038914 -0.000059345 ------------------------------------------------------------------- Cartesian Forces: Max 0.000971762 RMS 0.000386369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000830997 RMS 0.000278424 Search for a local minimum. Step number 14 out of a maximum of 98 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 13 14 DE= -3.65D-04 DEPred=-3.10D-04 R= 1.18D+00 SS= 1.41D+00 RLast= 2.52D-01 DXNew= 4.2426D+00 7.5501D-01 Trust test= 1.18D+00 RLast= 2.52D-01 DXMaxT set to 2.52D+00 Eigenvalues --- 0.00148 0.00209 0.00801 0.01136 0.01985 Eigenvalues --- 0.02361 0.02553 0.02956 0.03289 0.03797 Eigenvalues --- 0.04687 0.05065 0.05431 0.05763 0.07839 Eigenvalues --- 0.08498 0.09208 0.10004 0.10423 0.10793 Eigenvalues --- 0.11902 0.12880 0.13022 0.14769 0.16074 Eigenvalues --- 0.16355 0.19227 0.27810 0.30003 0.33238 Eigenvalues --- 0.35595 0.35631 0.35765 0.36312 0.36517 Eigenvalues --- 0.36641 0.36695 0.36733 0.36774 0.36918 Eigenvalues --- 0.62301 0.633531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 RFO step: Lambda=-3.47329452D-05. DIIS coeffs: 1.30780 -0.30780 Iteration 1 RMS(Cart)= 0.02954379 RMS(Int)= 0.00059537 Iteration 2 RMS(Cart)= 0.00065977 RMS(Int)= 0.00019807 Iteration 3 RMS(Cart)= 0.00000026 RMS(Int)= 0.00019807 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03181 -0.00011 -0.00011 -0.00039 -0.00049 2.03132 R2 2.02840 -0.00001 -0.00003 -0.00018 -0.00021 2.02819 R3 2.48780 -0.00009 0.00162 0.00014 0.00184 2.48964 R4 9.05823 -0.00050 0.00532 0.03294 0.03818 9.09640 R5 2.03187 0.00008 -0.00007 -0.00013 -0.00019 2.03168 R6 2.85464 0.00002 -0.00056 -0.00002 -0.00055 2.85409 R7 2.03562 0.00019 0.00058 0.00041 0.00099 2.03661 R8 2.48782 -0.00044 -0.00024 0.00043 0.00023 2.48805 R9 2.85539 -0.00053 -0.00047 -0.00209 -0.00250 2.85290 R10 2.03096 -0.00018 -0.00008 -0.00059 -0.00067 2.03029 R11 2.02828 0.00009 0.00013 0.00026 0.00040 2.02868 R12 2.04902 0.00006 -0.00032 0.00061 0.00029 2.04931 R13 2.05296 -0.00019 0.00068 -0.00059 0.00008 2.05305 R14 2.93035 0.00066 -0.00269 0.00107 -0.00156 2.92878 R15 2.04810 -0.00030 0.00081 -0.00115 -0.00034 2.04776 R16 2.05454 0.00026 -0.00070 0.00138 0.00068 2.05522 A1 2.02829 -0.00005 0.00114 0.00168 0.00247 2.03076 A2 2.12692 0.00018 -0.00045 -0.00263 -0.00213 2.12479 A3 2.01737 0.00051 0.00742 0.02517 0.03188 2.04925 A4 2.12796 -0.00014 -0.00069 0.00095 -0.00033 2.12763 A5 1.96141 -0.00011 -0.00211 -0.00496 -0.00670 1.95471 A6 0.68960 -0.00051 -0.00733 -0.02892 -0.03629 0.65331 A7 2.09078 0.00000 0.00144 0.00165 0.00310 2.09388 A8 2.16726 -0.00012 -0.00066 -0.00487 -0.00557 2.16169 A9 2.02470 0.00012 -0.00084 0.00313 0.00230 2.02700 A10 2.08611 0.00052 -0.00092 0.00076 -0.00008 2.08602 A11 2.01470 -0.00009 0.00008 -0.00341 -0.00326 2.01144 A12 2.18205 -0.00043 0.00098 0.00269 0.00346 2.18551 A13 0.98574 0.00032 0.00325 0.00375 0.00668 0.99242 A14 1.42755 -0.00019 -0.00425 -0.00166 -0.00572 1.42182 A15 2.38411 -0.00040 0.00403 0.00034 0.00440 2.38852 A16 2.12758 -0.00014 0.00049 0.00109 0.00152 2.12910 A17 2.12927 -0.00021 -0.00180 -0.00218 -0.00390 2.12537 A18 2.02633 0.00035 0.00132 0.00109 0.00237 2.02870 A19 1.91319 -0.00010 -0.00219 0.00022 -0.00200 1.91119 A20 1.91885 0.00002 0.00546 0.00122 0.00675 1.92560 A21 1.95076 0.00019 -0.00357 0.00165 -0.00207 1.94869 A22 1.87776 -0.00006 0.00078 -0.00089 -0.00011 1.87765 A23 1.90043 0.00032 -0.00100 0.00052 -0.00053 1.89990 A24 1.90129 -0.00037 0.00070 -0.00284 -0.00204 1.89925 A25 1.96703 -0.00034 -0.00269 -0.00050 -0.00293 1.96410 A26 1.92279 -0.00005 0.00613 -0.00063 0.00544 1.92822 A27 1.89732 0.00005 -0.00216 0.00106 -0.00130 1.89602 A28 1.90153 0.00020 0.00189 0.00011 0.00185 1.90338 A29 1.88966 0.00027 -0.00400 -0.00026 -0.00433 1.88534 A30 1.88343 -0.00013 0.00091 0.00026 0.00123 1.88465 D1 3.13059 0.00016 0.00047 -0.00065 -0.00037 3.13022 D2 0.02238 0.00003 0.00323 0.00253 0.00565 0.02802 D3 -0.00616 0.00017 -0.00040 0.00006 -0.00026 -0.00642 D4 -3.11437 0.00005 0.00236 0.00324 0.00575 -3.10862 D5 1.51425 -0.00018 -0.00805 -0.02943 -0.03742 1.47682 D6 -1.59396 -0.00031 -0.00529 -0.02625 -0.03141 -1.62537 D7 -1.35948 0.00046 0.02351 0.05045 0.07430 -1.28518 D8 1.03845 0.00017 0.02607 0.05049 0.07686 1.11530 D9 3.12639 0.00031 0.02505 0.05042 0.07585 -3.08094 D10 2.53926 0.00009 0.01607 0.02559 0.04164 2.58091 D11 -1.34599 -0.00020 0.01864 0.02563 0.04420 -1.30179 D12 0.74195 -0.00006 0.01761 0.02556 0.04320 0.78514 D13 0.55750 0.00014 0.01436 0.01614 0.03014 0.58763 D14 2.95542 -0.00014 0.01693 0.01618 0.03269 2.98812 D15 -1.23982 0.00000 0.01590 0.01611 0.03169 -1.20813 D16 -0.33688 0.00037 0.00569 0.04153 0.04717 -0.28971 D17 -2.39762 0.00049 0.00279 0.04176 0.04448 -2.35314 D18 1.77187 0.00083 0.00051 0.04342 0.04381 1.81568 D19 2.83694 0.00025 0.00832 0.04462 0.05295 2.88989 D20 0.77621 0.00037 0.00542 0.04485 0.05026 0.82647 D21 -1.33749 0.00071 0.00314 0.04651 0.04959 -1.28790 D22 -2.23209 0.00031 -0.00658 -0.00265 -0.00910 -2.24119 D23 3.14148 0.00005 -0.00262 -0.00316 -0.00567 3.13582 D24 -0.00048 -0.00002 -0.00004 -0.00043 -0.00050 -0.00097 D25 0.93826 0.00019 -0.01117 -0.00405 -0.01507 0.92318 D26 0.02864 -0.00006 -0.00720 -0.00455 -0.01164 0.01700 D27 -3.11332 -0.00013 -0.00462 -0.00182 -0.00648 -3.11979 D28 0.90471 0.00031 0.00253 0.02118 0.02384 0.92855 D29 3.03253 0.00029 0.00750 0.02053 0.02811 3.06064 D30 -1.19022 0.00014 0.01086 0.02111 0.03198 -1.15823 D31 -2.26459 0.00042 0.00692 0.02258 0.02964 -2.23495 D32 -0.13677 0.00041 0.01190 0.02193 0.03390 -0.10286 D33 1.92367 0.00026 0.01525 0.02251 0.03777 1.96145 D34 1.17258 -0.00020 0.01834 -0.00018 0.01819 1.19078 D35 -0.96720 -0.00005 0.01098 0.00089 0.01191 -0.95530 D36 -3.01127 -0.00016 0.01108 0.00066 0.01184 -2.99943 D37 -2.99444 0.00001 0.01253 0.00151 0.01401 -2.98044 D38 1.14896 0.00016 0.00518 0.00257 0.00772 1.15668 D39 -0.89511 0.00005 0.00527 0.00234 0.00766 -0.88746 D40 -0.95127 -0.00009 0.01331 -0.00085 0.01244 -0.93883 D41 -3.09106 0.00006 0.00595 0.00022 0.00615 -3.08490 D42 1.14806 -0.00005 0.00604 -0.00001 0.00609 1.15415 Item Value Threshold Converged? Maximum Force 0.000831 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.117200 0.001800 NO RMS Displacement 0.029548 0.001200 NO Predicted change in Energy=-1.462722D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.089331 -0.824154 0.132652 2 1 0 -0.520070 -1.505618 0.843665 3 1 0 0.972243 -0.892357 -0.009899 4 6 0 -0.825158 0.050105 -0.523041 5 1 0 -0.362999 0.725530 -1.220241 6 6 0 -2.333546 2.754596 -0.229557 7 1 0 -2.774004 2.840354 -1.209422 8 6 0 -1.603910 3.743647 0.242558 9 1 0 -1.150773 3.702433 1.215835 10 1 0 -1.432156 4.639596 -0.323340 11 6 0 -2.313928 0.212019 -0.327043 12 1 0 -2.708808 -0.659525 0.183359 13 1 0 -2.815424 0.284776 -1.288047 14 6 0 -2.646837 1.474848 0.507496 15 1 0 -2.102879 1.433695 1.443799 16 1 0 -3.710030 1.456655 0.735775 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074927 0.000000 3 H 1.073271 1.825283 0.000000 4 C 1.317461 2.093141 2.093370 0.000000 5 H 2.075267 3.043419 2.421850 1.075116 0.000000 6 C 4.239711 4.752886 4.927145 3.110569 2.996935 7 H 4.736797 5.308752 5.422762 3.471974 3.207108 8 C 4.813610 5.393591 5.309693 3.851604 3.576126 9 H 4.773881 5.259286 5.207851 4.058228 3.926449 10 H 5.644792 6.321191 6.040023 4.633762 4.155411 11 C 2.496758 2.745680 3.481256 1.510320 2.206268 12 H 2.625135 2.437714 3.693466 2.133240 3.064521 13 H 3.267980 3.608096 4.167220 2.145103 2.492639 14 C 3.459300 3.676863 4.355352 2.531879 2.960147 15 H 3.297175 3.391903 4.120695 2.723115 3.259722 16 H 4.321493 4.354600 5.291272 3.447533 3.945016 6 7 8 9 10 6 C 0.000000 7 H 1.077726 0.000000 8 C 1.316618 2.072029 0.000000 9 H 2.094398 3.043013 1.074383 0.000000 10 H 2.091536 2.413083 1.073529 1.823872 0.000000 11 C 2.544521 2.810410 3.647049 3.989535 4.514529 12 H 3.459414 3.767392 4.540069 4.745541 5.474237 13 H 2.729948 2.557122 3.971689 4.552018 4.669962 14 C 1.509687 2.197405 2.511044 2.775264 3.490182 15 H 2.144320 3.077122 2.651006 2.470961 3.721620 16 H 2.123964 2.564090 3.147909 3.438571 4.054818 11 12 13 14 15 11 C 0.000000 12 H 1.084449 0.000000 13 H 1.086426 1.751602 0.000000 14 C 1.549845 2.159734 2.160710 0.000000 15 H 2.161692 2.517425 3.048068 1.083626 0.000000 16 H 2.151232 2.405375 2.503892 1.087575 1.756348 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.452773 -0.749825 0.251555 2 1 0 -2.907739 -0.126777 1.000078 3 1 0 -2.891188 -1.718811 0.107433 4 6 0 -1.410512 -0.346423 -0.446058 5 1 0 -0.971419 -0.997180 -1.180624 6 6 0 1.659801 0.127186 -0.289498 7 1 0 1.845399 0.533519 -1.270284 8 6 0 2.356517 -0.910049 0.125486 9 1 0 2.207942 -1.343517 1.097252 10 1 0 3.109122 -1.367635 -0.488245 11 6 0 -0.733778 0.989690 -0.251382 12 1 0 -1.388925 1.649448 0.306768 13 1 0 -0.538311 1.457339 -1.212330 14 6 0 0.604898 0.846201 0.516327 15 1 0 0.423143 0.328372 1.450706 16 1 0 0.967069 1.844567 0.750668 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9121796 1.9140916 1.6787292 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5009258998 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.691831556 A.U. after 11 cycles Convg = 0.1956D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000565826 0.001141129 -0.001262723 2 1 0.000100128 -0.000416349 -0.000349947 3 1 0.000054866 -0.000056217 -0.000037253 4 6 0.000131669 -0.000554020 0.001237363 5 1 0.000126525 0.000322431 0.000330814 6 6 0.000153052 0.000658465 0.000335444 7 1 -0.000018522 -0.000092328 0.000187241 8 6 0.000188542 -0.000546552 -0.000371382 9 1 0.000113981 -0.000455363 -0.000065789 10 1 0.000063802 -0.000124329 -0.000112479 11 6 0.000841196 -0.001086818 0.000195906 12 1 -0.000002898 -0.000015735 -0.000076278 13 1 0.000426922 -0.000438442 -0.000054008 14 6 -0.001293879 0.000853275 -0.000186021 15 1 -0.000292152 0.000540871 -0.000113903 16 1 -0.000027406 0.000269981 0.000343013 ------------------------------------------------------------------- Cartesian Forces: Max 0.001293879 RMS 0.000505945 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001494366 RMS 0.000354714 Search for a local minimum. Step number 15 out of a maximum of 98 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 13 14 15 DE= -2.42D-04 DEPred=-1.46D-04 R= 1.66D+00 SS= 1.41D+00 RLast= 2.32D-01 DXNew= 4.2426D+00 6.9563D-01 Trust test= 1.66D+00 RLast= 2.32D-01 DXMaxT set to 2.52D+00 Eigenvalues --- 0.00109 0.00214 0.00379 0.01130 0.01902 Eigenvalues --- 0.02229 0.02550 0.02854 0.03343 0.03806 Eigenvalues --- 0.04660 0.05195 0.05443 0.05765 0.07753 Eigenvalues --- 0.08608 0.09193 0.10246 0.10528 0.10997 Eigenvalues --- 0.11981 0.13181 0.13300 0.15604 0.16129 Eigenvalues --- 0.16636 0.18939 0.28457 0.30011 0.33392 Eigenvalues --- 0.35595 0.35630 0.35806 0.36303 0.36517 Eigenvalues --- 0.36658 0.36698 0.36765 0.36828 0.37256 Eigenvalues --- 0.62428 0.679911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 13 RFO step: Lambda=-5.05901002D-05. DIIS coeffs: 3.59614 -2.93124 0.33510 Iteration 1 RMS(Cart)= 0.08589797 RMS(Int)= 0.00504653 Iteration 2 RMS(Cart)= 0.00557778 RMS(Int)= 0.00223829 Iteration 3 RMS(Cart)= 0.00002017 RMS(Int)= 0.00223823 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00223823 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03132 -0.00001 -0.00116 0.00013 -0.00103 2.03029 R2 2.02819 0.00006 -0.00050 0.00048 -0.00002 2.02817 R3 2.48964 -0.00127 0.00301 -0.00096 0.00252 2.49216 R4 9.09640 -0.00034 0.09332 0.00802 0.10047 9.19688 R5 2.03168 0.00004 -0.00043 -0.00056 -0.00098 2.03069 R6 2.85409 -0.00002 -0.00081 -0.00199 -0.00157 2.85252 R7 2.03661 -0.00017 0.00194 -0.00099 0.00095 2.03755 R8 2.48805 -0.00062 0.00085 -0.00161 -0.00063 2.48742 R9 2.85290 -0.00017 -0.00597 0.00200 -0.00430 2.84860 R10 2.03029 0.00001 -0.00165 0.00077 -0.00087 2.02942 R11 2.02868 -0.00003 0.00088 -0.00050 0.00038 2.02906 R12 2.04931 -0.00002 0.00111 -0.00120 -0.00009 2.04922 R13 2.05305 -0.00018 -0.00052 0.00168 0.00116 2.05421 R14 2.92878 0.00149 -0.00113 0.00516 0.00535 2.93413 R15 2.04776 -0.00027 -0.00176 0.00184 0.00008 2.04784 R16 2.05522 0.00009 0.00253 -0.00236 0.00017 2.05539 A1 2.03076 -0.00020 0.00515 0.00000 0.00136 2.03211 A2 2.12479 0.00018 -0.00504 -0.00054 0.00462 2.12941 A3 2.04925 0.00049 0.07468 0.02876 0.09507 2.14431 A4 2.12763 0.00002 -0.00012 0.00056 -0.00598 2.12164 A5 1.95471 -0.00001 -0.01511 -0.00569 -0.01726 1.93745 A6 0.65331 -0.00036 -0.08624 -0.02886 -0.11442 0.53889 A7 2.09388 -0.00012 0.00647 -0.00036 0.00837 2.10225 A8 2.16169 0.00019 -0.01375 0.00708 -0.01131 2.15038 A9 2.02700 -0.00006 0.00689 -0.00639 0.00285 2.02984 A10 2.08602 0.00027 0.00079 -0.00246 -0.00179 2.08423 A11 2.01144 0.00002 -0.00854 0.00408 -0.00459 2.00686 A12 2.18551 -0.00029 0.00792 -0.00155 0.00656 2.19207 A13 0.99242 0.00029 0.01381 0.01357 0.02584 1.01826 A14 1.42182 -0.00022 -0.01023 -0.01254 -0.02190 1.39993 A15 2.38852 -0.00039 0.00704 -0.00250 0.00470 2.39322 A16 2.12910 -0.00009 0.00342 -0.00100 0.00259 2.13169 A17 2.12537 -0.00018 -0.00817 0.00109 -0.00698 2.11840 A18 2.02870 0.00028 0.00471 -0.00007 0.00434 2.03304 A19 1.91119 -0.00015 -0.00281 -0.00254 -0.00648 1.90471 A20 1.92560 -0.00048 0.01158 -0.00375 0.00732 1.93292 A21 1.94869 0.00044 -0.00148 0.00092 0.00224 1.95093 A22 1.87765 -0.00003 -0.00115 -0.00012 -0.00091 1.87674 A23 1.89990 0.00028 -0.00029 0.00123 -0.00076 1.89914 A24 1.89925 -0.00008 -0.00606 0.00432 -0.00160 1.89765 A25 1.96410 -0.00030 -0.00467 -0.00202 -0.00295 1.96115 A26 1.92822 -0.00023 0.00744 0.00213 0.00879 1.93701 A27 1.89602 -0.00005 -0.00103 -0.00050 -0.00295 1.89307 A28 1.90338 0.00014 0.00274 0.00217 0.00363 1.90701 A29 1.88534 0.00068 -0.00688 0.00169 -0.00599 1.87935 A30 1.88465 -0.00023 0.00219 -0.00359 -0.00093 1.88373 D1 3.13022 0.00024 -0.00147 0.00246 -0.00133 3.12889 D2 0.02802 0.00004 0.01114 -0.00798 0.00149 0.02951 D3 -0.00642 0.00013 -0.00024 -0.00063 -0.00016 -0.00658 D4 -3.10862 -0.00007 0.01237 -0.01107 0.00266 -3.10595 D5 1.47682 -0.00019 -0.08840 -0.03300 -0.12163 1.35520 D6 -1.62537 -0.00039 -0.07578 -0.04343 -0.11881 -1.74418 D7 -1.28518 0.00026 0.16730 0.03890 0.20911 -1.07607 D8 1.11530 0.00010 0.17114 0.03886 0.21334 1.32865 D9 -3.08094 0.00010 0.16966 0.02336 0.19700 -2.88395 D10 2.58091 0.00003 0.09061 0.01156 0.10147 2.68238 D11 -1.30179 -0.00014 0.09446 0.01152 0.10571 -1.19609 D12 0.78514 -0.00013 0.09298 -0.00398 0.08936 0.87450 D13 0.58763 -0.00008 0.06260 -0.00064 0.05686 0.64449 D14 2.98812 -0.00025 0.06645 -0.00068 0.06110 3.04921 D15 -1.20813 -0.00024 0.06497 -0.01618 0.04475 -1.16338 D16 -0.28971 0.00023 0.11627 0.04628 0.16153 -0.12818 D17 -2.35314 0.00064 0.11244 0.05024 0.16223 -2.19090 D18 1.81568 0.00077 0.11319 0.04672 0.15768 1.97336 D19 2.88989 0.00004 0.12841 0.03610 0.16411 3.05400 D20 0.82647 0.00045 0.12458 0.04005 0.16481 0.99128 D21 -1.28790 0.00058 0.12533 0.03653 0.16026 -1.12764 D22 -2.24119 0.00044 -0.01645 0.00081 -0.01547 -2.25665 D23 3.13582 0.00032 -0.01186 0.00396 -0.00717 3.12865 D24 -0.00097 0.00010 -0.00126 0.00109 -0.00032 -0.00129 D25 0.92318 0.00039 -0.02698 -0.00320 -0.02994 0.89325 D26 0.01700 0.00028 -0.02238 -0.00005 -0.02164 -0.00464 D27 -3.11979 0.00006 -0.01178 -0.00293 -0.01479 -3.13458 D28 0.92855 0.00060 0.05915 0.02946 0.08884 1.01739 D29 3.06064 0.00041 0.06482 0.03238 0.09785 -3.12469 D30 -1.15823 -0.00003 0.07121 0.02895 0.10007 -1.05817 D31 -2.23495 0.00064 0.06940 0.03325 0.10277 -2.13219 D32 -0.10286 0.00046 0.07507 0.03617 0.11178 0.00892 D33 1.96145 0.00002 0.08146 0.03274 0.11399 2.07544 D34 1.19078 -0.00038 0.02726 -0.00325 0.02528 1.21606 D35 -0.95530 0.00001 0.01895 -0.00615 0.01342 -0.94188 D36 -2.99943 -0.00017 0.01869 -0.00399 0.01589 -2.98354 D37 -2.98044 -0.00009 0.02272 -0.00502 0.01809 -2.96234 D38 1.15668 0.00029 0.01441 -0.00792 0.00624 1.16291 D39 -0.88746 0.00011 0.01414 -0.00576 0.00870 -0.87875 D40 -0.93883 -0.00002 0.01781 -0.00207 0.01570 -0.92313 D41 -3.08490 0.00037 0.00950 -0.00497 0.00384 -3.08107 D42 1.15415 0.00019 0.00923 -0.00281 0.00630 1.16045 Item Value Threshold Converged? Maximum Force 0.001494 0.000450 NO RMS Force 0.000355 0.000300 NO Maximum Displacement 0.387696 0.001800 NO RMS Displacement 0.086208 0.001200 NO Predicted change in Energy=-3.427738D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.093565 -0.885228 0.100742 2 1 0 -0.561677 -1.661407 0.677560 3 1 0 0.973700 -0.940921 0.002091 4 6 0 -0.788000 0.089748 -0.452793 5 1 0 -0.292658 0.859959 -1.015081 6 6 0 -2.381512 2.768737 -0.227180 7 1 0 -2.886213 2.862558 -1.175360 8 6 0 -1.598584 3.742181 0.187595 9 1 0 -1.084295 3.699715 1.129406 10 1 0 -1.450309 4.628948 -0.399395 11 6 0 -2.283330 0.229204 -0.300824 12 1 0 -2.672509 -0.647713 0.204625 13 1 0 -2.765472 0.287499 -1.273346 14 6 0 -2.663768 1.490678 0.520609 15 1 0 -2.138980 1.471735 1.468541 16 1 0 -3.730442 1.440907 0.727360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074384 0.000000 3 H 1.073261 1.825579 0.000000 4 C 1.318794 2.096536 2.091121 0.000000 5 H 2.080955 3.048719 2.425174 1.074596 0.000000 6 C 4.323621 4.874067 5.007153 3.125246 2.937267 7 H 4.844917 5.413228 5.545428 3.551489 3.280643 8 C 4.866779 5.523947 5.346260 3.795709 3.385125 9 H 4.802228 5.405452 5.200162 3.952594 3.645508 10 H 5.700617 6.443451 6.087730 4.587574 3.990552 11 C 2.489635 2.737833 3.474075 1.509488 2.206986 12 H 2.591940 2.388902 3.663582 2.127774 3.069926 13 H 3.225289 3.530011 4.137290 2.150072 2.551318 14 C 3.525217 3.791972 4.405985 2.535472 2.894531 15 H 3.407326 3.595846 4.202399 2.725171 3.154608 16 H 4.362388 4.434851 5.322412 3.446209 3.897686 6 7 8 9 10 6 C 0.000000 7 H 1.078226 0.000000 8 C 1.316285 2.071079 0.000000 9 H 2.095189 3.042973 1.073920 0.000000 10 H 2.087386 2.405010 1.073731 1.826109 0.000000 11 C 2.542497 2.839513 3.612261 3.940518 4.478994 12 H 3.455903 3.777835 4.519377 4.719933 5.449932 13 H 2.720006 2.579750 3.928206 4.499199 4.619700 14 C 1.507412 2.192681 2.512923 2.783022 3.488213 15 H 2.148605 3.079442 2.662288 2.488226 3.732486 16 H 2.119879 2.520746 3.183084 3.502277 4.078257 11 12 13 14 15 11 C 0.000000 12 H 1.084400 0.000000 13 H 1.087041 1.751474 0.000000 14 C 1.552676 2.161628 2.162466 0.000000 15 H 2.166881 2.524717 3.051697 1.083668 0.000000 16 H 2.149307 2.398918 2.502867 1.087666 1.755862 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.521522 -0.691629 0.216997 2 1 0 -3.059363 0.029451 0.804425 3 1 0 -2.955999 -1.670518 0.147035 4 6 0 -1.384453 -0.396658 -0.382406 5 1 0 -0.861322 -1.140872 -0.954451 6 6 0 1.692052 0.142787 -0.276192 7 1 0 1.924212 0.568617 -1.239179 8 6 0 2.338644 -0.929616 0.129366 9 1 0 2.150822 -1.382753 1.084717 10 1 0 3.092954 -1.391258 -0.479569 11 6 0 -0.717830 0.953186 -0.272454 12 1 0 -1.380403 1.635387 0.248624 13 1 0 -0.527754 1.370248 -1.258145 14 6 0 0.625645 0.870906 0.501567 15 1 0 0.456294 0.399672 1.462605 16 1 0 0.965341 1.888170 0.682671 --------------------------------------------------------------------- Rotational constants (GHZ): 7.1104962 1.8947287 1.6544281 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.3591023332 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692292032 A.U. after 13 cycles Convg = 0.2215D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000993724 0.003817608 -0.002622609 2 1 -0.000144513 -0.000101637 -0.000190278 3 1 0.000242938 -0.000711164 -0.000036791 4 6 -0.001216338 -0.003243065 0.003254845 5 1 0.000234967 -0.000008978 -0.000052146 6 6 0.000538882 0.000093901 -0.000889414 7 1 0.000485494 -0.000189355 0.000317376 8 6 -0.000590467 0.000249585 -0.000594135 9 1 0.000500151 -0.000567667 -0.000009995 10 1 0.000389693 0.000134449 0.000540207 11 6 0.000334023 0.000199329 0.000463769 12 1 -0.000439951 -0.000011775 -0.000330723 13 1 0.001074346 -0.000043660 -0.000133827 14 6 -0.002822067 -0.000641837 -0.000124838 15 1 0.000250109 0.000710380 -0.000481790 16 1 0.000169009 0.000313888 0.000890350 ------------------------------------------------------------------- Cartesian Forces: Max 0.003817608 RMS 0.001126732 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002627472 RMS 0.000492043 Search for a local minimum. Step number 16 out of a maximum of 98 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 15 16 DE= -4.60D-04 DEPred=-3.43D-04 R= 1.34D+00 SS= 1.41D+00 RLast= 6.74D-01 DXNew= 4.2426D+00 2.0215D+00 Trust test= 1.34D+00 RLast= 6.74D-01 DXMaxT set to 2.52D+00 Eigenvalues --- 0.00109 0.00225 0.00327 0.01126 0.01845 Eigenvalues --- 0.02128 0.02488 0.02603 0.03360 0.03739 Eigenvalues --- 0.04568 0.05153 0.05423 0.05721 0.07257 Eigenvalues --- 0.08956 0.09190 0.10302 0.10681 0.10863 Eigenvalues --- 0.12107 0.13273 0.13841 0.15556 0.16146 Eigenvalues --- 0.16688 0.18373 0.28140 0.30080 0.33266 Eigenvalues --- 0.35595 0.35632 0.35781 0.36305 0.36516 Eigenvalues --- 0.36654 0.36698 0.36764 0.36821 0.37148 Eigenvalues --- 0.62659 0.666501000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 13 RFO step: Lambda=-5.23401290D-05. DIIS coeffs: 1.46856 -1.35978 0.78280 0.10842 Iteration 1 RMS(Cart)= 0.02811647 RMS(Int)= 0.00057906 Iteration 2 RMS(Cart)= 0.00055331 RMS(Int)= 0.00035400 Iteration 3 RMS(Cart)= 0.00000023 RMS(Int)= 0.00035400 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03029 0.00003 -0.00001 -0.00039 -0.00040 2.02989 R2 2.02817 0.00028 0.00019 0.00073 0.00091 2.02908 R3 2.49216 -0.00263 -0.00103 -0.00172 -0.00292 2.48924 R4 9.19688 -0.00034 0.01118 -0.03920 -0.02786 9.16902 R5 2.03069 0.00013 -0.00027 0.00060 0.00033 2.03102 R6 2.85252 0.00052 -0.00005 0.00092 0.00119 2.85371 R7 2.03755 -0.00052 -0.00064 0.00017 -0.00047 2.03708 R8 2.48742 0.00009 -0.00041 0.00024 -0.00045 2.48696 R9 2.84860 0.00028 0.00038 -0.00115 -0.00123 2.84737 R10 2.02942 0.00025 0.00021 0.00021 0.00042 2.02984 R11 2.02906 -0.00013 -0.00022 0.00006 -0.00016 2.02890 R12 2.04922 0.00001 -0.00019 -0.00015 -0.00035 2.04887 R13 2.05421 -0.00036 0.00023 -0.00063 -0.00040 2.05381 R14 2.93413 0.00063 0.00485 -0.00266 0.00223 2.93637 R15 2.04784 -0.00031 0.00005 -0.00023 -0.00017 2.04766 R16 2.05539 -0.00001 -0.00028 -0.00073 -0.00102 2.05437 A1 2.03211 -0.00029 -0.00197 0.00326 0.00161 2.03372 A2 2.12941 -0.00042 0.00423 -0.00805 -0.00478 2.12463 A3 2.14431 -0.00002 0.01352 0.01570 0.02993 2.17424 A4 2.12164 0.00071 -0.00226 0.00483 0.00319 2.12483 A5 1.93745 0.00047 -0.00137 -0.00513 -0.00683 1.93062 A6 0.53889 -0.00009 -0.01868 -0.01236 -0.03067 0.50822 A7 2.10225 -0.00067 0.00066 -0.00447 -0.00320 2.09904 A8 2.15038 0.00093 -0.00010 0.00815 0.00685 2.15722 A9 2.02984 -0.00026 -0.00042 -0.00359 -0.00340 2.02645 A10 2.08423 0.00002 -0.00044 0.00208 0.00135 2.08558 A11 2.00686 -0.00001 0.00073 0.00074 0.00117 2.00803 A12 2.19207 -0.00001 -0.00035 -0.00277 -0.00249 2.18958 A13 1.01826 0.00014 0.00501 0.01632 0.02165 1.03991 A14 1.39993 -0.00017 -0.00366 -0.01150 -0.01558 1.38434 A15 2.39322 -0.00028 -0.00314 -0.00680 -0.00992 2.38329 A16 2.13169 0.00002 -0.00032 -0.00099 -0.00120 2.13050 A17 2.11840 -0.00010 0.00084 0.00037 0.00132 2.11972 A18 2.03304 0.00009 -0.00054 0.00063 -0.00010 2.03295 A19 1.90471 -0.00010 -0.00048 0.00500 0.00422 1.90892 A20 1.93292 -0.00089 -0.00451 -0.00300 -0.00779 1.92513 A21 1.95093 0.00096 0.00415 -0.00004 0.00510 1.95603 A22 1.87674 0.00010 -0.00060 0.00024 -0.00023 1.87650 A23 1.89914 -0.00015 0.00047 0.00091 0.00116 1.90030 A24 1.89765 0.00006 0.00082 -0.00306 -0.00257 1.89508 A25 1.96115 -0.00030 0.00217 -0.00642 -0.00504 1.95610 A26 1.93701 -0.00035 -0.00289 -0.00219 -0.00482 1.93219 A27 1.89307 -0.00005 0.00054 0.00452 0.00540 1.89847 A28 1.90701 0.00004 -0.00061 0.00107 0.00081 1.90783 A29 1.87935 0.00091 0.00246 0.00267 0.00527 1.88462 A30 1.88373 -0.00022 -0.00185 0.00079 -0.00118 1.88255 D1 3.12889 0.00028 -0.00046 0.00794 0.00781 3.13670 D2 0.02951 0.00002 -0.00547 0.00528 -0.00003 0.02948 D3 -0.00658 0.00005 0.00030 0.00017 0.00050 -0.00608 D4 -3.10595 -0.00021 -0.00471 -0.00250 -0.00734 -3.11329 D5 1.35520 -0.00032 -0.02080 -0.03206 -0.05331 1.30189 D6 -1.74418 -0.00058 -0.02581 -0.03473 -0.06115 -1.80533 D7 -1.07607 0.00004 0.02348 0.03799 0.06089 -1.01519 D8 1.32865 0.00013 0.02228 0.03396 0.05601 1.38465 D9 -2.88395 -0.00004 0.01588 0.01923 0.03493 -2.84901 D10 2.68238 -0.00014 0.00477 0.01535 0.01985 2.70223 D11 -1.19609 -0.00005 0.00357 0.01132 0.01497 -1.18111 D12 0.87450 -0.00022 -0.00283 -0.00341 -0.00610 0.86840 D13 0.64449 -0.00080 -0.00528 -0.00800 -0.01346 0.63104 D14 3.04921 -0.00071 -0.00647 -0.01203 -0.01834 3.03088 D15 -1.16338 -0.00088 -0.01288 -0.02676 -0.03941 -1.20279 D16 -0.12818 -0.00005 0.03164 0.01418 0.04583 -0.08236 D17 -2.19090 0.00043 0.03539 0.01260 0.04818 -2.14272 D18 1.97336 0.00031 0.03466 0.01863 0.05341 2.02677 D19 3.05400 -0.00029 0.02677 0.01165 0.03830 3.09230 D20 0.99128 0.00018 0.03052 0.01007 0.04065 1.03193 D21 -1.12764 0.00007 0.02978 0.01610 0.04588 -1.08176 D22 -2.25665 0.00050 0.00318 0.00461 0.00713 -2.24952 D23 3.12865 0.00064 0.00261 0.00231 0.00489 3.13353 D24 -0.00129 0.00023 0.00031 0.00091 0.00126 -0.00003 D25 0.89325 0.00063 0.00334 -0.00355 -0.00104 0.89221 D26 -0.00464 0.00077 0.00278 -0.00585 -0.00328 -0.00792 D27 -3.13458 0.00035 0.00047 -0.00726 -0.00690 -3.14148 D28 1.01739 0.00073 0.01949 0.01990 0.03901 1.05640 D29 -3.12469 0.00031 0.01815 0.01506 0.03297 -3.09172 D30 -1.05817 -0.00019 0.01456 0.01753 0.03202 -1.02615 D31 -2.13219 0.00061 0.01930 0.02775 0.04686 -2.08533 D32 0.00892 0.00019 0.01797 0.02291 0.04082 0.04974 D33 2.07544 -0.00031 0.01438 0.02539 0.03986 2.11530 D34 1.21606 -0.00036 -0.01083 0.00010 -0.01062 1.20543 D35 -0.94188 0.00027 -0.00819 0.00659 -0.00157 -0.94344 D36 -2.98354 0.00000 -0.00701 0.00359 -0.00355 -2.98709 D37 -2.96234 0.00002 -0.00842 0.00693 -0.00130 -2.96364 D38 1.16291 0.00065 -0.00578 0.01341 0.00775 1.17067 D39 -0.87875 0.00038 -0.00460 0.01042 0.00577 -0.87298 D40 -0.92313 0.00009 -0.00842 0.00602 -0.00236 -0.92550 D41 -3.08107 0.00072 -0.00578 0.01251 0.00669 -3.07437 D42 1.16045 0.00045 -0.00460 0.00951 0.00471 1.16517 Item Value Threshold Converged? Maximum Force 0.002627 0.000450 NO RMS Force 0.000492 0.000300 NO Maximum Displacement 0.118808 0.001800 NO RMS Displacement 0.028188 0.001200 NO Predicted change in Energy=-1.068286D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.084621 -0.887153 0.088369 2 1 0 -0.554752 -1.691006 0.623758 3 1 0 0.983739 -0.935212 -0.007685 4 6 0 -0.782642 0.105154 -0.424700 5 1 0 -0.287385 0.899879 -0.952210 6 6 0 -2.396198 2.768511 -0.229512 7 1 0 -2.912271 2.868985 -1.170577 8 6 0 -1.586740 3.725768 0.171001 9 1 0 -1.057594 3.671918 1.104214 10 1 0 -1.427280 4.608149 -0.419500 11 6 0 -2.280792 0.233088 -0.284584 12 1 0 -2.671362 -0.645004 0.217348 13 1 0 -2.748125 0.284735 -1.264446 14 6 0 -2.685823 1.496443 0.524339 15 1 0 -2.172058 1.491021 1.478359 16 1 0 -3.753708 1.441323 0.720374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074172 0.000000 3 H 1.073745 1.826718 0.000000 4 C 1.317249 2.092221 2.091976 0.000000 5 H 2.077836 3.044314 2.423931 1.074771 0.000000 6 C 4.336855 4.899621 5.019038 3.120117 2.908809 7 H 4.867148 5.437928 5.568045 3.567971 3.288630 8 C 4.852034 5.532760 5.325789 3.756366 3.306898 9 H 4.771136 5.407831 5.160329 3.890370 3.536425 10 H 5.679702 6.444304 6.058998 4.548907 3.915918 11 C 2.493431 2.739788 3.478327 1.510117 2.205449 12 H 2.601250 2.395690 3.673503 2.131251 3.072113 13 H 3.209000 3.504248 4.122441 2.144889 2.555608 14 C 3.554976 3.835516 4.434149 2.541350 2.878991 15 H 3.456180 3.670330 4.248999 2.733631 3.131950 16 H 4.391291 4.478185 5.349897 3.453083 3.886656 6 7 8 9 10 6 C 0.000000 7 H 1.077975 0.000000 8 C 1.316045 2.071459 0.000000 9 H 2.094476 3.042894 1.074143 0.000000 10 H 2.087862 2.407074 1.073646 1.826172 0.000000 11 C 2.538646 2.851615 3.589998 3.905192 4.459580 12 H 3.453619 3.785828 4.503577 4.693250 5.435893 13 H 2.713685 2.591160 3.905130 4.465586 4.598965 14 C 1.506762 2.192691 2.510523 2.778503 3.486758 15 H 2.144538 3.076290 2.654407 2.477564 3.724655 16 H 2.122863 2.514346 3.196287 3.520216 4.091500 11 12 13 14 15 11 C 0.000000 12 H 1.084217 0.000000 13 H 1.086829 1.751005 0.000000 14 C 1.553858 2.163388 2.161451 0.000000 15 H 2.168453 2.530229 3.051223 1.083576 0.000000 16 H 2.153894 2.403595 2.507670 1.087128 1.754602 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.532869 -0.681928 0.203954 2 1 0 -3.094501 0.060595 0.739748 3 1 0 -2.966357 -1.662649 0.147372 4 6 0 -1.373363 -0.403385 -0.355605 5 1 0 -0.829040 -1.165821 -0.882424 6 6 0 1.697715 0.142025 -0.277267 7 1 0 1.945994 0.562668 -1.238229 8 6 0 2.311291 -0.948380 0.130797 9 1 0 2.101487 -1.398271 1.083353 10 1 0 3.056357 -1.431179 -0.472938 11 6 0 -0.708878 0.950111 -0.272182 12 1 0 -1.369531 1.644487 0.234678 13 1 0 -0.524996 1.342004 -1.269079 14 6 0 0.641891 0.891239 0.493605 15 1 0 0.483472 0.438697 1.465329 16 1 0 0.982396 1.911384 0.652374 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0806707 1.9063643 1.6546469 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.4478365226 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692504963 A.U. after 11 cycles Convg = 0.2071D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000854042 0.001837617 -0.001665950 2 1 0.000292648 -0.000348748 0.000386757 3 1 -0.000233115 -0.000507904 -0.000065345 4 6 -0.001551229 -0.000886437 0.002238177 5 1 -0.000020018 0.000147168 0.000018554 6 6 0.000072223 0.000215506 -0.001057808 7 1 0.000386461 -0.000070698 0.000220918 8 6 -0.000182400 0.000533391 -0.000417983 9 1 0.000266474 -0.000399725 -0.000035692 10 1 0.000332588 0.000167909 0.000473173 11 6 0.000040700 0.000213494 0.000197953 12 1 -0.000129444 -0.000261271 -0.000242797 13 1 0.000547736 -0.000081255 -0.000266323 14 6 -0.000997773 -0.000942010 0.000068811 15 1 0.000296337 0.000262411 -0.000265345 16 1 0.000024770 0.000120552 0.000412899 ------------------------------------------------------------------- Cartesian Forces: Max 0.002238177 RMS 0.000663769 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000723421 RMS 0.000244012 Search for a local minimum. Step number 17 out of a maximum of 98 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 16 17 DE= -2.13D-04 DEPred=-1.07D-04 R= 1.99D+00 SS= 1.41D+00 RLast= 2.08D-01 DXNew= 4.2426D+00 6.2446D-01 Trust test= 1.99D+00 RLast= 2.08D-01 DXMaxT set to 2.52D+00 Eigenvalues --- 0.00122 0.00228 0.00266 0.01100 0.01301 Eigenvalues --- 0.02107 0.02445 0.02581 0.02884 0.03522 Eigenvalues --- 0.04358 0.04976 0.05411 0.05685 0.07183 Eigenvalues --- 0.09055 0.09266 0.10060 0.10669 0.10938 Eigenvalues --- 0.12100 0.12813 0.14120 0.14982 0.16110 Eigenvalues --- 0.16529 0.18496 0.28108 0.30683 0.33245 Eigenvalues --- 0.35598 0.35628 0.35820 0.36308 0.36517 Eigenvalues --- 0.36687 0.36688 0.36746 0.36844 0.37047 Eigenvalues --- 0.62618 0.646101000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 13 RFO step: Lambda=-2.69216046D-05. DIIS coeffs: 1.78623 -0.50428 -1.89118 1.83706 -0.22783 Iteration 1 RMS(Cart)= 0.02211954 RMS(Int)= 0.00138791 Iteration 2 RMS(Cart)= 0.00023625 RMS(Int)= 0.00137504 Iteration 3 RMS(Cart)= 0.00000045 RMS(Int)= 0.00137504 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02989 0.00033 0.00011 0.00105 0.00116 2.03105 R2 2.02908 -0.00020 0.00102 -0.00158 -0.00055 2.02853 R3 2.48924 -0.00066 -0.00334 0.00125 -0.00228 2.48696 R4 9.16902 -0.00021 -0.05107 -0.01736 -0.06791 9.10111 R5 2.03102 0.00009 0.00024 0.00063 0.00087 2.03190 R6 2.85371 -0.00028 0.00096 -0.00259 -0.00199 2.85172 R7 2.03708 -0.00038 -0.00127 -0.00002 -0.00129 2.03579 R8 2.48696 0.00040 -0.00108 0.00167 0.00019 2.48716 R9 2.84737 0.00072 0.00149 0.00178 0.00332 2.85069 R10 2.02984 0.00012 0.00110 -0.00054 0.00055 2.03039 R11 2.02890 -0.00007 -0.00056 0.00029 -0.00027 2.02863 R12 2.04887 0.00015 -0.00101 0.00135 0.00034 2.04921 R13 2.05381 0.00000 0.00038 -0.00043 -0.00005 2.05376 R14 2.93637 -0.00006 0.00379 -0.00355 -0.00059 2.93578 R15 2.04766 -0.00009 0.00103 -0.00112 -0.00009 2.04758 R16 2.05437 0.00004 -0.00236 0.00142 -0.00094 2.05343 A1 2.03372 -0.00041 -0.00148 -0.00205 -0.00121 2.03251 A2 2.12463 0.00007 0.00064 0.00136 -0.00446 2.12017 A3 2.17424 0.00029 0.00453 0.00683 0.01679 2.19104 A4 2.12483 0.00034 0.00085 0.00070 0.00566 2.13049 A5 1.93062 0.00016 -0.00101 -0.00347 -0.00686 1.92376 A6 0.50822 -0.00002 -0.00340 -0.00416 -0.00716 0.50106 A7 2.09904 -0.00003 -0.00408 0.00039 -0.00457 2.09447 A8 2.15722 0.00021 0.01067 -0.00026 0.01210 2.16932 A9 2.02645 -0.00018 -0.00619 -0.00010 -0.00720 2.01924 A10 2.08558 -0.00010 0.00000 0.00272 0.00268 2.08825 A11 2.00803 0.00005 0.00493 -0.00063 0.00424 2.01227 A12 2.18958 0.00005 -0.00496 -0.00209 -0.00694 2.18264 A13 1.03991 -0.00001 0.01596 0.00270 0.01956 1.05947 A14 1.38434 -0.00023 -0.01236 0.00004 -0.01302 1.37132 A15 2.38329 0.00007 -0.01058 -0.00456 -0.01557 2.36773 A16 2.13050 -0.00006 -0.00230 -0.00174 -0.00422 2.12627 A17 2.11972 0.00003 0.00402 0.00194 0.00655 2.12626 A18 2.03295 0.00003 -0.00168 -0.00021 -0.00230 2.03065 A19 1.90892 -0.00008 0.00309 0.00192 0.00521 1.91414 A20 1.92513 -0.00038 -0.01088 -0.00053 -0.01123 1.91390 A21 1.95603 0.00007 0.00533 -0.00519 -0.00069 1.95535 A22 1.87650 -0.00004 0.00032 -0.00045 -0.00021 1.87630 A23 1.90030 0.00020 0.00081 0.00526 0.00699 1.90728 A24 1.89508 0.00024 0.00133 -0.00077 0.00002 1.89510 A25 1.95610 -0.00006 -0.00208 0.00082 -0.00407 1.95203 A26 1.93219 -0.00016 -0.00552 -0.00305 -0.00781 1.92438 A27 1.89847 -0.00002 0.00390 0.00202 0.00678 1.90525 A28 1.90783 -0.00004 0.00009 -0.00156 -0.00062 1.90721 A29 1.88462 0.00034 0.00646 -0.00033 0.00674 1.89136 A30 1.88255 -0.00003 -0.00249 0.00227 -0.00055 1.88200 D1 3.13670 0.00005 0.00671 -0.00565 0.00279 3.13948 D2 0.02948 -0.00021 -0.00630 -0.00675 -0.01201 0.01747 D3 -0.00608 -0.00008 0.00047 -0.00256 -0.00246 -0.00853 D4 -3.11329 -0.00034 -0.01253 -0.00366 -0.01725 -3.13055 D5 1.30189 -0.00042 -0.02194 -0.01678 -0.03882 1.26307 D6 -1.80533 -0.00068 -0.03495 -0.01787 -0.05362 -1.85894 D7 -1.01519 -0.00016 0.00467 -0.00073 0.00200 -1.01319 D8 1.38465 0.00000 -0.00019 -0.00583 -0.00820 1.37646 D9 -2.84901 -0.00018 -0.02052 -0.00763 -0.03023 -2.87924 D10 2.70223 -0.00009 -0.01090 -0.00191 -0.01250 2.68973 D11 -1.18111 0.00007 -0.01576 -0.00701 -0.02269 -1.20381 D12 0.86840 -0.00011 -0.03608 -0.00881 -0.04473 0.82368 D13 0.63104 -0.00054 -0.03242 -0.01208 -0.04178 0.58926 D14 3.03088 -0.00037 -0.03727 -0.01718 -0.05197 2.97890 D15 -1.20279 -0.00055 -0.05760 -0.01898 -0.07401 -1.27680 D16 -0.08236 -0.00004 0.00988 0.00939 0.02006 -0.06230 D17 -2.14272 0.00029 0.01411 0.00909 0.02385 -2.11887 D18 2.02677 0.00021 0.01633 0.01395 0.03203 2.05880 D19 3.09230 -0.00029 -0.00267 0.00833 0.00581 3.09811 D20 1.03193 0.00003 0.00156 0.00802 0.00961 1.04154 D21 -1.08176 -0.00005 0.00378 0.01289 0.01779 -1.06397 D22 -2.24952 0.00003 0.01101 0.00496 0.01546 -2.23407 D23 3.13353 0.00036 0.00900 -0.00069 0.00804 3.14158 D24 -0.00003 0.00011 0.00168 -0.00019 0.00165 0.00162 D25 0.89221 0.00006 0.00674 0.00219 0.00830 0.90051 D26 -0.00792 0.00039 0.00472 -0.00346 0.00089 -0.00703 D27 -3.14148 0.00013 -0.00260 -0.00295 -0.00550 3.13620 D28 1.05640 0.00023 0.01922 -0.00048 0.01846 1.07486 D29 -3.09172 0.00001 0.01383 -0.00411 0.00929 -3.08242 D30 -1.02615 -0.00014 0.00996 -0.00190 0.00813 -1.01802 D31 -2.08533 0.00020 0.02325 0.00218 0.02534 -2.05999 D32 0.04974 -0.00001 0.01786 -0.00145 0.01617 0.06591 D33 2.11530 -0.00016 0.01399 0.00075 0.01501 2.13032 D34 1.20543 -0.00013 -0.01692 -0.00663 -0.02401 1.18142 D35 -0.94344 0.00015 -0.00848 -0.00219 -0.01089 -0.95433 D36 -2.98709 0.00002 -0.00917 -0.00385 -0.01367 -3.00076 D37 -2.96364 -0.00005 -0.00919 -0.00399 -0.01309 -2.97673 D38 1.17067 0.00023 -0.00074 0.00046 0.00004 1.17070 D39 -0.87298 0.00010 -0.00143 -0.00121 -0.00275 -0.87573 D40 -0.92550 0.00014 -0.00760 -0.00205 -0.00947 -0.93496 D41 -3.07437 0.00042 0.00085 0.00239 0.00366 -3.07071 D42 1.16517 0.00030 0.00016 0.00073 0.00087 1.16604 Item Value Threshold Converged? Maximum Force 0.000723 0.000450 NO RMS Force 0.000244 0.000300 YES Maximum Displacement 0.078554 0.001800 NO RMS Displacement 0.022112 0.001200 NO Predicted change in Energy=-1.047174D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.073455 -0.871153 0.081031 2 1 0 -0.530252 -1.687928 0.609594 3 1 0 0.993541 -0.910350 -0.029804 4 6 0 -0.790869 0.117851 -0.407999 5 1 0 -0.308984 0.924186 -0.931198 6 6 0 -2.398641 2.764249 -0.236637 7 1 0 -2.907102 2.870025 -1.180480 8 6 0 -1.571383 3.705282 0.166280 9 1 0 -1.046083 3.635754 1.100967 10 1 0 -1.385711 4.584974 -0.420301 11 6 0 -2.289384 0.230476 -0.269994 12 1 0 -2.677006 -0.649656 0.231038 13 1 0 -2.745168 0.272820 -1.255696 14 6 0 -2.707871 1.498651 0.523800 15 1 0 -2.202342 1.503761 1.482159 16 1 0 -3.776901 1.447659 0.711790 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074785 0.000000 3 H 1.073453 1.826308 0.000000 4 C 1.316040 2.089079 2.093883 0.000000 5 H 2.074446 3.040746 2.423758 1.075234 0.000000 6 C 4.327073 4.901925 5.005233 3.101245 2.869654 7 H 4.859771 5.443226 5.552504 3.556632 3.255556 8 C 4.816100 5.510644 5.284065 3.716001 3.245398 9 H 4.722127 5.371137 5.109380 3.836372 3.467796 10 H 5.634064 6.414186 6.000992 4.506570 3.849899 11 C 2.499429 2.747452 3.483787 1.509065 2.200093 12 H 2.617258 2.414511 3.689026 2.134232 3.071693 13 H 3.198994 3.497098 4.108606 2.135858 2.542551 14 C 3.571018 3.860527 4.450867 2.539637 2.863859 15 H 3.483610 3.707308 4.281078 2.736001 3.121699 16 H 4.414777 4.514762 5.372828 3.455243 3.872968 6 7 8 9 10 6 C 0.000000 7 H 1.077293 0.000000 8 C 1.316147 2.072574 0.000000 9 H 2.092395 3.042159 1.074436 0.000000 10 H 2.091601 2.415274 1.073503 1.824999 0.000000 11 C 2.536348 2.859682 3.574933 3.875725 4.449817 12 H 3.457016 3.799142 4.493561 4.667057 5.430749 13 H 2.713997 2.603334 3.896355 4.444105 4.597899 14 C 1.508518 2.196572 2.507718 2.768008 3.487810 15 H 2.140473 3.074575 2.641277 2.455124 3.712157 16 H 2.128972 2.521976 3.202929 3.520877 4.103920 11 12 13 14 15 11 C 0.000000 12 H 1.084397 0.000000 13 H 1.086803 1.750996 0.000000 14 C 1.553547 2.168383 2.161170 0.000000 15 H 2.167688 2.535314 3.050528 1.083530 0.000000 16 H 2.158273 2.416531 2.513110 1.086630 1.753810 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.526174 -0.688676 0.196381 2 1 0 -3.102707 0.051366 0.720890 3 1 0 -2.955142 -1.670462 0.130185 4 6 0 -1.360093 -0.398044 -0.340042 5 1 0 -0.802245 -1.157442 -0.857969 6 6 0 1.694324 0.135945 -0.284200 7 1 0 1.947557 0.540675 -1.249926 8 6 0 2.281603 -0.964899 0.134713 9 1 0 2.055668 -1.398828 1.091307 10 1 0 3.013634 -1.477526 -0.460057 11 6 0 -0.704626 0.959206 -0.265785 12 1 0 -1.366227 1.657183 0.235242 13 1 0 -0.530978 1.336797 -1.269982 14 6 0 0.653808 0.910006 0.486374 15 1 0 0.505308 0.467936 1.464413 16 1 0 1.002081 1.929066 0.631246 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9853154 1.9300447 1.6637887 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6598479018 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692625339 A.U. after 10 cycles Convg = 0.9158D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000683639 -0.000584039 -0.000189343 2 1 0.000709845 -0.000352254 0.000312373 3 1 -0.000137290 0.000170059 0.000013202 4 6 -0.000100893 0.001024305 0.000186902 5 1 -0.000078161 0.000068249 0.000239526 6 6 -0.000126820 0.000024300 -0.000329101 7 1 -0.000038830 0.000010338 0.000007819 8 6 0.000354147 0.000283827 -0.000002621 9 1 0.000020818 -0.000092847 -0.000008741 10 1 -0.000094251 0.000038867 0.000072075 11 6 0.000033325 -0.000224803 -0.000165923 12 1 0.000016481 0.000067791 0.000102576 13 1 -0.000202066 -0.000076666 -0.000158110 14 6 0.000333918 -0.000309195 0.000049130 15 1 0.000125455 -0.000169270 -0.000005021 16 1 -0.000132040 0.000121340 -0.000124742 ------------------------------------------------------------------- Cartesian Forces: Max 0.001024305 RMS 0.000274072 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000596181 RMS 0.000169601 Search for a local minimum. Step number 18 out of a maximum of 98 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 16 17 18 DE= -1.20D-04 DEPred=-1.05D-04 R= 1.15D+00 SS= 1.41D+00 RLast= 1.75D-01 DXNew= 4.2426D+00 5.2518D-01 Trust test= 1.15D+00 RLast= 1.75D-01 DXMaxT set to 2.52D+00 Eigenvalues --- 0.00120 0.00228 0.00242 0.01069 0.01230 Eigenvalues --- 0.02116 0.02416 0.02580 0.02808 0.03531 Eigenvalues --- 0.04406 0.05013 0.05416 0.05656 0.07156 Eigenvalues --- 0.09113 0.09288 0.10384 0.10675 0.10991 Eigenvalues --- 0.12288 0.13065 0.14154 0.15098 0.16118 Eigenvalues --- 0.16580 0.18634 0.28183 0.30667 0.33150 Eigenvalues --- 0.35598 0.35644 0.35828 0.36303 0.36526 Eigenvalues --- 0.36674 0.36688 0.36766 0.36943 0.37043 Eigenvalues --- 0.62649 0.663331000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 18 17 16 15 14 RFO step: Lambda=-7.36740185D-06. DIIS coeffs: 1.29248 -0.48313 0.55928 -0.70745 0.33883 Iteration 1 RMS(Cart)= 0.02210520 RMS(Int)= 0.00114586 Iteration 2 RMS(Cart)= 0.00046600 RMS(Int)= 0.00108954 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00108954 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03105 0.00012 0.00020 -0.00003 0.00017 2.03122 R2 2.02853 -0.00014 -0.00027 0.00011 -0.00016 2.02837 R3 2.48696 0.00059 0.00019 0.00027 0.00023 2.48719 R4 9.10111 -0.00003 0.00955 0.01700 0.02660 9.12771 R5 2.03190 -0.00010 -0.00011 -0.00015 -0.00026 2.03164 R6 2.85172 -0.00013 -0.00120 0.00061 0.00036 2.85208 R7 2.03579 0.00001 -0.00027 0.00020 -0.00008 2.03571 R8 2.48716 0.00024 -0.00017 0.00066 0.00005 2.48720 R9 2.85069 0.00021 0.00047 0.00025 -0.00040 2.85029 R10 2.03039 0.00001 -0.00001 0.00012 0.00011 2.03050 R11 2.02863 -0.00002 -0.00004 -0.00006 -0.00011 2.02852 R12 2.04921 -0.00001 0.00003 -0.00018 -0.00015 2.04907 R13 2.05376 0.00023 0.00046 0.00030 0.00076 2.05452 R14 2.93578 -0.00026 0.00190 -0.00193 0.00055 2.93633 R15 2.04758 0.00005 0.00015 -0.00005 0.00010 2.04767 R16 2.05343 0.00010 -0.00025 0.00026 0.00001 2.05345 A1 2.03251 -0.00027 -0.00100 -0.00254 -0.00485 2.02766 A2 2.12017 0.00060 0.00203 0.00440 0.01039 2.13056 A3 2.19104 0.00059 0.02345 0.00735 0.02726 2.21830 A4 2.13049 -0.00032 -0.00105 -0.00184 -0.00553 2.12496 A5 1.92376 -0.00036 -0.00479 -0.00307 -0.00640 1.91735 A6 0.50106 -0.00004 -0.02613 -0.00616 -0.03147 0.46959 A7 2.09447 0.00015 0.00131 -0.00138 0.00189 2.09636 A8 2.16932 -0.00018 -0.00005 0.00203 -0.00198 2.16734 A9 2.01924 0.00002 -0.00119 -0.00066 0.00014 2.01938 A10 2.08825 -0.00002 -0.00011 0.00093 0.00071 2.08896 A11 2.01227 -0.00004 0.00043 -0.00023 0.00008 2.01235 A12 2.18264 0.00006 -0.00031 -0.00070 -0.00080 2.18184 A13 1.05947 0.00000 0.00885 -0.00339 0.00483 1.06430 A14 1.37132 -0.00014 -0.00697 0.00252 -0.00442 1.36690 A15 2.36773 0.00019 -0.00242 0.00142 -0.00060 2.36712 A16 2.12627 -0.00004 -0.00057 0.00017 -0.00018 2.12610 A17 2.12626 -0.00001 0.00041 -0.00016 0.00023 2.12650 A18 2.03065 0.00005 0.00014 -0.00001 -0.00006 2.03059 A19 1.91414 0.00011 -0.00099 0.00189 0.00022 1.91436 A20 1.91390 0.00019 -0.00138 0.00102 -0.00103 1.91287 A21 1.95535 -0.00037 0.00035 -0.00143 0.00119 1.95653 A22 1.87630 -0.00005 -0.00031 0.00051 0.00046 1.87676 A23 1.90728 0.00007 0.00172 -0.00134 -0.00097 1.90631 A24 1.89510 0.00007 0.00059 -0.00060 0.00011 1.89521 A25 1.95203 0.00008 -0.00033 0.00027 0.00093 1.95296 A26 1.92438 0.00010 0.00003 -0.00030 -0.00053 1.92386 A27 1.90525 -0.00015 0.00031 -0.00131 -0.00129 1.90395 A28 1.90721 -0.00016 0.00037 -0.00156 -0.00138 1.90582 A29 1.89136 0.00003 0.00022 0.00153 0.00145 1.89281 A30 1.88200 0.00009 -0.00069 0.00144 0.00086 1.88286 D1 3.13948 -0.00004 -0.00104 -0.00247 -0.00444 3.13505 D2 0.01747 -0.00013 -0.00487 -0.00230 -0.00772 0.00975 D3 -0.00853 -0.00002 -0.00078 0.00123 0.00052 -0.00801 D4 -3.13055 -0.00010 -0.00461 0.00141 -0.00276 -3.13330 D5 1.26307 -0.00025 -0.03335 -0.00980 -0.04382 1.21925 D6 -1.85894 -0.00034 -0.03718 -0.00962 -0.04710 -1.90605 D7 -1.01319 -0.00021 0.04088 0.00260 0.04408 -0.96911 D8 1.37646 -0.00011 0.03953 0.00327 0.04408 1.42053 D9 -2.87924 -0.00014 0.03141 0.00628 0.03923 -2.84001 D10 2.68973 0.00000 0.01586 0.00067 0.01600 2.70573 D11 -1.20381 0.00009 0.01450 0.00134 0.01599 -1.18782 D12 0.82368 0.00006 0.00638 0.00434 0.01115 0.83483 D13 0.58926 -0.00001 0.00110 -0.00510 -0.00674 0.58253 D14 2.97890 0.00008 -0.00026 -0.00443 -0.00674 2.97217 D15 -1.27680 0.00006 -0.00837 -0.00142 -0.01158 -1.28838 D16 -0.06230 0.00018 0.04069 0.01041 0.05029 -0.01201 D17 -2.11887 0.00007 0.04252 0.00807 0.05021 -2.06866 D18 2.05880 0.00010 0.04246 0.00907 0.05000 2.10880 D19 3.09811 0.00010 0.03695 0.01059 0.04712 -3.13795 D20 1.04154 -0.00001 0.03879 0.00825 0.04704 1.08858 D21 -1.06397 0.00002 0.03872 0.00925 0.04683 -1.01714 D22 -2.23407 -0.00020 0.00054 0.00016 0.00001 -2.23406 D23 3.14158 -0.00001 0.00070 0.00029 0.00130 -3.14031 D24 0.00162 0.00003 0.00029 0.00071 0.00093 0.00256 D25 0.90051 -0.00020 -0.00330 0.00210 -0.00212 0.89840 D26 -0.00703 0.00000 -0.00315 0.00223 -0.00083 -0.00786 D27 3.13620 0.00003 -0.00355 0.00265 -0.00119 3.13501 D28 1.07486 -0.00001 0.02263 -0.00359 0.01883 1.09369 D29 -3.08242 -0.00009 0.02298 -0.00560 0.01733 -3.06509 D30 -1.01802 -0.00001 0.02233 -0.00481 0.01729 -1.00073 D31 -2.05999 -0.00001 0.02632 -0.00546 0.02087 -2.03912 D32 0.06591 -0.00009 0.02667 -0.00746 0.01937 0.08529 D33 2.13032 -0.00001 0.02601 -0.00668 0.01933 2.14965 D34 1.18142 0.00009 -0.00184 0.00413 0.00268 1.18410 D35 -0.95433 0.00001 -0.00197 0.00541 0.00369 -0.95064 D36 -3.00076 -0.00003 -0.00148 0.00368 0.00260 -2.99816 D37 -2.97673 0.00003 -0.00166 0.00465 0.00307 -2.97366 D38 1.17070 -0.00005 -0.00178 0.00593 0.00408 1.17478 D39 -0.87573 -0.00008 -0.00129 0.00421 0.00299 -0.87274 D40 -0.93496 0.00004 -0.00075 0.00417 0.00315 -0.93182 D41 -3.07071 -0.00003 -0.00088 0.00545 0.00416 -3.06656 D42 1.16604 -0.00007 -0.00038 0.00373 0.00307 1.16911 Item Value Threshold Converged? Maximum Force 0.000596 0.000450 NO RMS Force 0.000170 0.000300 YES Maximum Displacement 0.117233 0.001800 NO RMS Displacement 0.022093 0.001200 NO Predicted change in Energy=-2.089078D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.074495 -0.886553 0.068209 2 1 0 -0.529092 -1.726087 0.562054 3 1 0 0.993259 -0.919909 -0.036205 4 6 0 -0.783471 0.125391 -0.385231 5 1 0 -0.295350 0.952060 -0.869161 6 6 0 -2.408159 2.767739 -0.239943 7 1 0 -2.925397 2.874273 -1.178874 8 6 0 -1.571960 3.704840 0.153653 9 1 0 -1.037272 3.633046 1.082894 10 1 0 -1.387632 4.583114 -0.435369 11 6 0 -2.283554 0.233659 -0.259209 12 1 0 -2.672204 -0.644932 0.243561 13 1 0 -2.731097 0.269168 -1.249392 14 6 0 -2.714180 1.504211 0.524804 15 1 0 -2.213023 1.517005 1.485443 16 1 0 -3.783986 1.449576 0.707316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074876 0.000000 3 H 1.073366 1.823566 0.000000 4 C 1.316163 2.095240 2.090752 0.000000 5 H 2.075557 3.045568 2.420454 1.075096 0.000000 6 C 4.346814 4.936452 5.020946 3.105273 2.855970 7 H 4.881257 5.471418 5.572914 3.574083 3.272304 8 C 4.830175 5.545208 5.291947 3.704668 3.202137 9 H 4.731099 5.408311 5.109290 3.810964 3.398331 10 H 5.647581 6.444995 6.009262 4.498757 3.816518 11 C 2.498403 2.755579 3.481085 1.509255 2.200249 12 H 2.614808 2.421418 3.686394 2.134500 3.072128 13 H 3.182655 3.480115 4.093477 2.135578 2.558081 14 C 3.590566 3.900106 4.464997 2.541052 2.845830 15 H 3.515529 3.769073 4.305138 2.734891 3.088818 16 H 4.430155 4.549754 5.384176 3.456908 3.860490 6 7 8 9 10 6 C 0.000000 7 H 1.077253 0.000000 8 C 1.316171 2.072984 0.000000 9 H 2.092364 3.042424 1.074493 0.000000 10 H 2.091711 2.416125 1.073447 1.824966 0.000000 11 C 2.537214 2.868900 3.567340 3.861385 4.444262 12 H 3.456851 3.804238 4.487665 4.656027 5.426190 13 H 2.714061 2.613292 3.887927 4.429930 4.591041 14 C 1.508307 2.196406 2.507028 2.766844 3.487306 15 H 2.139947 3.073799 2.640313 2.453990 3.711040 16 H 2.127852 2.514885 3.207151 3.528887 4.106982 11 12 13 14 15 11 C 0.000000 12 H 1.084320 0.000000 13 H 1.087206 1.751557 0.000000 14 C 1.553840 2.167874 2.161802 0.000000 15 H 2.166971 2.535171 3.050380 1.083582 0.000000 16 H 2.159611 2.416214 2.516077 1.086637 1.754409 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.542983 -0.675932 0.182818 2 1 0 -3.142070 0.074242 0.666235 3 1 0 -2.968578 -1.659871 0.129444 4 6 0 -1.355807 -0.406733 -0.317612 5 1 0 -0.780672 -1.182944 -0.789363 6 6 0 1.701272 0.137314 -0.285932 7 1 0 1.961533 0.542289 -1.249641 8 6 0 2.278054 -0.968825 0.133692 9 1 0 2.043407 -1.403160 1.088066 10 1 0 3.009360 -1.485806 -0.458093 11 6 0 -0.701415 0.952223 -0.264123 12 1 0 -1.360726 1.655824 0.231865 13 1 0 -0.534299 1.316554 -1.274743 14 6 0 0.661648 0.915803 0.480962 15 1 0 0.518900 0.482753 1.463937 16 1 0 1.008535 1.937024 0.613463 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0364387 1.9240760 1.6565984 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6054326223 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692647446 A.U. after 10 cycles Convg = 0.6661D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000967903 0.000047415 -0.000133188 2 1 -0.000184679 0.000193981 -0.000108965 3 1 0.000171272 -0.000013101 -0.000013298 4 6 -0.001258586 -0.000087873 0.000901307 5 1 0.000009850 -0.000136659 0.000041716 6 6 0.000065426 -0.000121425 -0.000472505 7 1 -0.000004450 0.000071252 0.000004678 8 6 0.000382761 0.000368198 -0.000021354 9 1 -0.000061469 -0.000049579 0.000013298 10 1 -0.000086260 0.000070153 0.000039235 11 6 -0.000285760 0.000361737 -0.000479314 12 1 0.000056618 -0.000065355 -0.000073096 13 1 -0.000184595 -0.000037760 0.000039551 14 6 0.000442697 -0.000368942 0.000194538 15 1 -0.000018652 -0.000121521 0.000090401 16 1 -0.000012076 -0.000110520 -0.000023003 ------------------------------------------------------------------- Cartesian Forces: Max 0.001258586 RMS 0.000320912 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000364668 RMS 0.000134646 Search for a local minimum. Step number 19 out of a maximum of 98 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 16 17 18 19 DE= -2.21D-05 DEPred=-2.09D-05 R= 1.06D+00 SS= 1.41D+00 RLast= 1.72D-01 DXNew= 4.2426D+00 5.1653D-01 Trust test= 1.06D+00 RLast= 1.72D-01 DXMaxT set to 2.52D+00 Eigenvalues --- 0.00130 0.00213 0.00236 0.01022 0.01221 Eigenvalues --- 0.02056 0.02357 0.02628 0.02789 0.03523 Eigenvalues --- 0.04376 0.05050 0.05439 0.05641 0.07364 Eigenvalues --- 0.09210 0.09359 0.10162 0.10749 0.11059 Eigenvalues --- 0.12180 0.13100 0.14396 0.15176 0.16137 Eigenvalues --- 0.16558 0.18477 0.28167 0.30588 0.33181 Eigenvalues --- 0.35604 0.35639 0.35803 0.36297 0.36549 Eigenvalues --- 0.36670 0.36695 0.36764 0.36909 0.37278 Eigenvalues --- 0.62706 0.656171000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 19 18 17 16 15 RFO step: Lambda=-4.56850602D-06. DIIS coeffs: 0.72415 0.57874 -0.48651 0.25683 -0.07320 Iteration 1 RMS(Cart)= 0.00417416 RMS(Int)= 0.00026690 Iteration 2 RMS(Cart)= 0.00001212 RMS(Int)= 0.00026656 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00026656 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03122 -0.00012 0.00030 -0.00043 -0.00012 2.03110 R2 2.02837 0.00017 -0.00029 0.00055 0.00026 2.02862 R3 2.48719 0.00026 -0.00004 0.00013 0.00007 2.48726 R4 9.12771 -0.00002 -0.01543 0.00190 -0.01355 9.11416 R5 2.03164 -0.00012 0.00020 -0.00039 -0.00019 2.03145 R6 2.85208 -0.00007 -0.00103 0.00032 -0.00051 2.85157 R7 2.03571 0.00001 -0.00021 0.00007 -0.00014 2.03557 R8 2.48720 0.00028 0.00008 0.00032 0.00033 2.48753 R9 2.85029 0.00033 0.00103 0.00059 0.00141 2.85169 R10 2.03050 -0.00002 0.00000 0.00002 0.00002 2.03051 R11 2.02852 0.00002 0.00000 -0.00002 -0.00001 2.02851 R12 2.04907 0.00000 0.00020 -0.00019 0.00001 2.04907 R13 2.05452 0.00004 -0.00007 0.00011 0.00004 2.05456 R14 2.93633 -0.00036 -0.00035 -0.00007 -0.00028 2.93606 R15 2.04767 0.00007 -0.00002 0.00003 0.00001 2.04768 R16 2.05345 0.00001 -0.00009 0.00015 0.00006 2.05351 A1 2.02766 0.00012 0.00078 -0.00008 0.00033 2.02800 A2 2.13056 -0.00024 -0.00300 0.00035 -0.00159 2.12897 A3 2.21830 -0.00007 -0.00097 0.00342 0.00150 2.21980 A4 2.12496 0.00012 0.00221 -0.00027 0.00126 2.12622 A5 1.91735 -0.00007 -0.00032 -0.00307 -0.00300 1.91435 A6 0.46959 0.00016 0.00377 -0.00078 0.00317 0.47276 A7 2.09636 -0.00014 -0.00071 -0.00178 -0.00207 2.09429 A8 2.16734 0.00012 0.00213 0.00217 0.00344 2.17078 A9 2.01938 0.00002 -0.00139 -0.00039 -0.00135 2.01803 A10 2.08896 -0.00011 0.00024 -0.00013 0.00009 2.08905 A11 2.01235 0.00001 0.00071 -0.00024 0.00045 2.01280 A12 2.18184 0.00010 -0.00094 0.00039 -0.00053 2.18131 A13 1.06430 -0.00006 0.00251 -0.00107 0.00124 1.06554 A14 1.36690 -0.00005 -0.00147 0.00119 -0.00020 1.36669 A15 2.36712 0.00017 -0.00238 0.00047 -0.00183 2.36530 A16 2.12610 -0.00003 -0.00082 0.00007 -0.00070 2.12540 A17 2.12650 0.00000 0.00116 -0.00069 0.00046 2.12696 A18 2.03059 0.00003 -0.00034 0.00062 0.00024 2.03083 A19 1.91436 0.00000 0.00027 0.00023 0.00036 1.91472 A20 1.91287 0.00021 -0.00115 0.00214 0.00087 1.91374 A21 1.95653 -0.00029 -0.00131 -0.00190 -0.00275 1.95378 A22 1.87676 -0.00009 -0.00021 -0.00034 -0.00051 1.87626 A23 1.90631 0.00005 0.00212 -0.00060 0.00122 1.90754 A24 1.89521 0.00013 0.00033 0.00052 0.00089 1.89610 A25 1.95296 0.00007 -0.00078 -0.00010 -0.00054 1.95242 A26 1.92386 0.00006 -0.00069 0.00093 0.00015 1.92401 A27 1.90395 0.00004 0.00120 -0.00080 0.00029 1.90424 A28 1.90582 0.00000 0.00031 -0.00015 0.00006 1.90589 A29 1.89281 -0.00019 0.00023 0.00019 0.00034 1.89315 A30 1.88286 0.00001 -0.00026 -0.00008 -0.00029 1.88257 D1 3.13505 -0.00002 0.00054 0.00014 0.00043 3.13548 D2 0.00975 -0.00005 -0.00139 0.00032 -0.00122 0.00853 D3 -0.00801 -0.00006 -0.00099 0.00163 0.00067 -0.00735 D4 -3.13330 -0.00010 -0.00292 0.00180 -0.00098 -3.13429 D5 1.21925 -0.00029 0.00121 -0.00679 -0.00569 1.21355 D6 -1.90605 -0.00033 -0.00071 -0.00661 -0.00734 -1.91339 D7 -0.96911 0.00000 -0.00743 0.00131 -0.00592 -0.97503 D8 1.42053 0.00007 -0.00931 0.00114 -0.00784 1.41269 D9 -2.84001 0.00010 -0.01197 0.00339 -0.00818 -2.84819 D10 2.70573 0.00000 -0.00441 0.00114 -0.00340 2.70233 D11 -1.18782 0.00007 -0.00630 0.00097 -0.00531 -1.19313 D12 0.83483 0.00010 -0.00896 0.00323 -0.00566 0.82917 D13 0.58253 -0.00029 -0.00416 -0.00527 -0.01009 0.57244 D14 2.97217 -0.00022 -0.00604 -0.00544 -0.01200 2.96016 D15 -1.28838 -0.00019 -0.00871 -0.00319 -0.01235 -1.30072 D16 -0.01201 -0.00006 -0.00439 0.00438 -0.00020 -0.01220 D17 -2.06866 -0.00008 -0.00360 0.00339 -0.00031 -2.06897 D18 2.10880 -0.00020 -0.00236 0.00251 -0.00023 2.10857 D19 -3.13795 -0.00010 -0.00626 0.00456 -0.00177 -3.13972 D20 1.08858 -0.00011 -0.00546 0.00357 -0.00189 1.08669 D21 -1.01714 -0.00023 -0.00423 0.00269 -0.00181 -1.01895 D22 -2.23406 -0.00017 0.00224 -0.00072 0.00142 -2.23263 D23 -3.14031 -0.00004 0.00066 -0.00133 -0.00058 -3.14089 D24 0.00256 0.00000 -0.00001 -0.00039 -0.00042 0.00214 D25 0.89840 -0.00012 0.00110 0.00172 0.00269 0.90109 D26 -0.00786 0.00001 -0.00049 0.00111 0.00068 -0.00717 D27 3.13501 0.00005 -0.00115 0.00205 0.00085 3.13585 D28 1.09369 -0.00013 -0.00026 -0.00047 -0.00073 1.09295 D29 -3.06509 -0.00004 -0.00086 -0.00008 -0.00092 -3.06601 D30 -1.00073 0.00003 -0.00086 -0.00010 -0.00100 -1.00173 D31 -2.03912 -0.00018 0.00084 -0.00281 -0.00195 -2.04107 D32 0.08529 -0.00009 0.00024 -0.00243 -0.00213 0.08316 D33 2.14965 -0.00002 0.00024 -0.00245 -0.00222 2.14743 D34 1.18410 0.00015 -0.00421 0.00068 -0.00342 1.18068 D35 -0.95064 0.00003 -0.00304 -0.00032 -0.00330 -0.95394 D36 -2.99816 0.00012 -0.00305 -0.00026 -0.00318 -3.00133 D37 -2.97366 -0.00001 -0.00325 -0.00070 -0.00394 -2.97760 D38 1.17478 -0.00013 -0.00208 -0.00171 -0.00382 1.17096 D39 -0.87274 -0.00004 -0.00208 -0.00164 -0.00370 -0.87643 D40 -0.93182 -0.00002 -0.00215 -0.00115 -0.00336 -0.93518 D41 -3.06656 -0.00014 -0.00099 -0.00215 -0.00324 -3.06980 D42 1.16911 -0.00005 -0.00099 -0.00208 -0.00312 1.16599 Item Value Threshold Converged? Maximum Force 0.000365 0.000450 YES RMS Force 0.000135 0.000300 YES Maximum Displacement 0.014990 0.001800 NO RMS Displacement 0.004181 0.001200 NO Predicted change in Energy=-8.627313D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072592 -0.882013 0.068187 2 1 0 -0.523729 -1.722002 0.564284 3 1 0 0.995203 -0.911977 -0.038215 4 6 0 -0.787193 0.126167 -0.384910 5 1 0 -0.302076 0.952972 -0.871398 6 6 0 -2.405368 2.766359 -0.241213 7 1 0 -2.920313 2.873706 -1.181225 8 6 0 -1.568593 3.702299 0.154495 9 1 0 -1.036858 3.629167 1.085335 10 1 0 -1.381040 4.580371 -0.433794 11 6 0 -2.287183 0.231935 -0.258878 12 1 0 -2.674619 -0.646670 0.244812 13 1 0 -2.735743 0.265817 -1.248680 14 6 0 -2.715796 1.503493 0.524318 15 1 0 -2.215776 1.515380 1.485569 16 1 0 -3.785935 1.451595 0.705862 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074810 0.000000 3 H 1.073502 1.823814 0.000000 4 C 1.316199 2.094305 2.091621 0.000000 5 H 2.074283 3.043977 2.419744 1.074995 0.000000 6 C 4.341450 4.933029 5.013506 3.099960 2.847691 7 H 4.876060 5.469090 5.564991 3.568372 3.261959 8 C 4.823006 5.539197 5.282209 3.700035 3.196142 9 H 4.723891 5.400908 5.100356 3.807225 3.395693 10 H 5.639297 6.438249 5.997408 4.493882 3.809683 11 C 2.500453 2.757759 3.482999 1.508987 2.199029 12 H 2.618611 2.425846 3.690269 2.134527 3.071440 13 H 3.184969 3.482997 4.095410 2.135989 2.556807 14 C 3.589599 3.900073 4.463457 2.538352 2.842032 15 H 3.514215 3.767284 4.303994 2.733030 3.087692 16 H 4.431847 4.553432 5.385109 3.455284 3.856637 6 7 8 9 10 6 C 0.000000 7 H 1.077178 0.000000 8 C 1.316344 2.073128 0.000000 9 H 2.092125 3.042271 1.074501 0.000000 10 H 2.092122 2.416758 1.073439 1.825104 0.000000 11 C 2.537240 2.868890 3.568007 3.861529 4.445288 12 H 3.457960 3.806179 4.488317 4.655269 5.427322 13 H 2.716035 2.615282 3.891086 4.432376 4.595067 14 C 1.509051 2.197314 2.507507 2.766236 3.488085 15 H 2.140717 3.074607 2.640685 2.453188 3.711457 16 H 2.128737 2.516505 3.207223 3.527498 4.107503 11 12 13 14 15 11 C 0.000000 12 H 1.084324 0.000000 13 H 1.087227 1.751253 0.000000 14 C 1.553694 2.168645 2.162351 0.000000 15 H 2.166892 2.534655 3.050883 1.083588 0.000000 16 H 2.159756 2.418741 2.515791 1.086668 1.754254 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.539152 -0.680504 0.182427 2 1 0 -3.140087 0.066107 0.668911 3 1 0 -2.961340 -1.665899 0.126232 4 6 0 -1.353521 -0.403871 -0.317707 5 1 0 -0.777002 -1.176855 -0.792824 6 6 0 1.698938 0.135852 -0.286992 7 1 0 1.958896 0.539238 -1.251364 8 6 0 2.274885 -0.970468 0.133843 9 1 0 2.040319 -1.402372 1.089348 10 1 0 3.004987 -1.489611 -0.457522 11 6 0 -0.701941 0.956092 -0.263080 12 1 0 -1.361893 1.657974 0.234498 13 1 0 -0.536129 1.322870 -1.273052 14 6 0 0.661346 0.917243 0.481167 15 1 0 0.518386 0.484747 1.464362 16 1 0 1.010536 1.937737 0.613471 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0115266 1.9289167 1.6589658 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6391620977 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692657628 A.U. after 9 cycles Convg = 0.3644D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000414663 -0.000094991 0.000072432 2 1 -0.000090124 0.000024991 -0.000061185 3 1 0.000012776 0.000107768 -0.000016691 4 6 -0.000597680 -0.000043752 0.000249943 5 1 0.000014530 0.000016492 0.000020235 6 6 0.000036909 -0.000117705 -0.000076286 7 1 -0.000021456 0.000014543 -0.000037028 8 6 0.000229817 0.000130017 -0.000013048 9 1 -0.000027259 0.000000723 -0.000007908 10 1 -0.000095830 0.000049380 0.000018590 11 6 -0.000069799 0.000157906 -0.000171801 12 1 0.000009366 -0.000012998 0.000034213 13 1 -0.000068660 0.000052291 0.000046428 14 6 0.000236916 -0.000148908 -0.000034558 15 1 0.000022708 -0.000087513 0.000037510 16 1 -0.000006877 -0.000048247 -0.000060846 ------------------------------------------------------------------- Cartesian Forces: Max 0.000597680 RMS 0.000137274 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000293111 RMS 0.000069023 Search for a local minimum. Step number 20 out of a maximum of 98 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 16 17 18 19 20 DE= -1.02D-05 DEPred=-8.63D-06 R= 1.18D+00 SS= 1.41D+00 RLast= 3.34D-02 DXNew= 4.2426D+00 1.0018D-01 Trust test= 1.18D+00 RLast= 3.34D-02 DXMaxT set to 2.52D+00 Eigenvalues --- 0.00129 0.00209 0.00248 0.00956 0.01283 Eigenvalues --- 0.01998 0.02353 0.02544 0.02768 0.03490 Eigenvalues --- 0.04374 0.04852 0.05358 0.05587 0.06512 Eigenvalues --- 0.09196 0.09379 0.10243 0.10610 0.11066 Eigenvalues --- 0.12082 0.13207 0.14430 0.15106 0.16193 Eigenvalues --- 0.16611 0.17945 0.28009 0.30595 0.32899 Eigenvalues --- 0.35600 0.35659 0.35749 0.36324 0.36602 Eigenvalues --- 0.36677 0.36699 0.36767 0.36875 0.37507 Eigenvalues --- 0.62649 0.645831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 20 19 18 17 16 RFO step: Lambda=-1.31379797D-06. DIIS coeffs: 1.75556 -0.70380 -0.10585 0.06093 -0.00685 Iteration 1 RMS(Cart)= 0.00243902 RMS(Int)= 0.00000855 Iteration 2 RMS(Cart)= 0.00000372 RMS(Int)= 0.00000779 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000779 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03110 -0.00001 -0.00015 0.00020 0.00005 2.03115 R2 2.02862 0.00001 0.00022 -0.00024 -0.00002 2.02860 R3 2.48726 0.00017 0.00017 0.00004 0.00021 2.48747 R4 9.11416 -0.00002 -0.00538 0.00303 -0.00236 9.11181 R5 2.03145 0.00001 -0.00020 0.00031 0.00010 2.03155 R6 2.85157 -0.00012 -0.00025 -0.00070 -0.00096 2.85062 R7 2.03557 0.00004 -0.00004 0.00015 0.00010 2.03567 R8 2.48753 0.00012 0.00024 0.00008 0.00033 2.48786 R9 2.85169 0.00004 0.00085 -0.00020 0.00066 2.85235 R10 2.03051 -0.00002 -0.00001 -0.00005 -0.00006 2.03045 R11 2.02851 0.00001 0.00000 0.00002 0.00001 2.02852 R12 2.04907 0.00002 -0.00002 0.00011 0.00009 2.04917 R13 2.05456 -0.00001 0.00007 -0.00018 -0.00011 2.05445 R14 2.93606 -0.00029 -0.00013 -0.00082 -0.00095 2.93511 R15 2.04768 0.00004 0.00002 0.00004 0.00005 2.04774 R16 2.05351 0.00000 0.00009 -0.00006 0.00003 2.05353 A1 2.02800 0.00010 0.00008 0.00054 0.00062 2.02861 A2 2.12897 -0.00006 -0.00046 0.00011 -0.00034 2.12863 A3 2.21980 0.00002 0.00184 0.00202 0.00386 2.22366 A4 2.12622 -0.00004 0.00038 -0.00065 -0.00028 2.12594 A5 1.91435 -0.00012 -0.00228 -0.00156 -0.00384 1.91051 A6 0.47276 0.00007 0.00095 -0.00065 0.00028 0.47304 A7 2.09429 -0.00004 -0.00124 -0.00013 -0.00139 2.09290 A8 2.17078 0.00006 0.00189 0.00069 0.00262 2.17340 A9 2.01803 -0.00002 -0.00065 -0.00058 -0.00124 2.01679 A10 2.08905 -0.00005 -0.00003 -0.00013 -0.00015 2.08890 A11 2.01280 -0.00004 0.00012 -0.00038 -0.00025 2.01255 A12 2.18131 0.00009 -0.00008 0.00051 0.00041 2.18172 A13 1.06554 -0.00006 0.00028 -0.00136 -0.00108 1.06446 A14 1.36669 0.00000 0.00021 0.00133 0.00155 1.36824 A15 2.36530 0.00012 -0.00064 0.00047 -0.00016 2.36513 A16 2.12540 -0.00001 -0.00032 0.00035 0.00004 2.12543 A17 2.12696 0.00001 0.00001 -0.00030 -0.00030 2.12665 A18 2.03083 0.00000 0.00030 -0.00005 0.00027 2.03110 A19 1.91472 0.00003 0.00003 0.00066 0.00069 1.91541 A20 1.91374 0.00010 0.00116 -0.00034 0.00082 1.91456 A21 1.95378 -0.00013 -0.00195 -0.00065 -0.00261 1.95117 A22 1.87626 0.00000 -0.00035 0.00095 0.00060 1.87685 A23 1.90754 -0.00001 0.00050 0.00017 0.00068 1.90822 A24 1.89610 0.00001 0.00066 -0.00073 -0.00007 1.89603 A25 1.95242 0.00008 -0.00018 0.00003 -0.00013 1.95229 A26 1.92401 0.00003 0.00048 0.00008 0.00055 1.92456 A27 1.90424 0.00000 -0.00018 -0.00012 -0.00030 1.90394 A28 1.90589 -0.00004 0.00001 -0.00039 -0.00037 1.90552 A29 1.89315 -0.00011 0.00000 -0.00013 -0.00014 1.89301 A30 1.88257 0.00004 -0.00015 0.00054 0.00039 1.88296 D1 3.13548 -0.00001 0.00000 0.00048 0.00047 3.13594 D2 0.00853 0.00001 -0.00067 0.00234 0.00165 0.01019 D3 -0.00735 -0.00003 0.00067 -0.00036 0.00031 -0.00704 D4 -3.13429 -0.00001 0.00000 0.00150 0.00150 -3.13279 D5 1.21355 -0.00015 -0.00483 -0.00380 -0.00863 1.20493 D6 -1.91339 -0.00013 -0.00550 -0.00195 -0.00744 -1.92083 D7 -0.97503 -0.00001 -0.00189 0.00302 0.00115 -0.97388 D8 1.41269 0.00004 -0.00281 0.00338 0.00057 1.41327 D9 -2.84819 0.00006 -0.00228 0.00479 0.00251 -2.84568 D10 2.70233 -0.00002 -0.00093 0.00101 0.00009 2.70242 D11 -1.19313 0.00003 -0.00186 0.00136 -0.00049 -1.19362 D12 0.82917 0.00005 -0.00132 0.00278 0.00145 0.83062 D13 0.57244 -0.00012 -0.00580 -0.00125 -0.00704 0.56539 D14 2.96016 -0.00007 -0.00673 -0.00089 -0.00762 2.95254 D15 -1.30072 -0.00005 -0.00620 0.00052 -0.00568 -1.30641 D16 -0.01220 -0.00001 0.00168 0.00056 0.00225 -0.00996 D17 -2.06897 -0.00008 0.00140 -0.00078 0.00062 -2.06835 D18 2.10857 -0.00009 0.00105 0.00080 0.00185 2.11042 D19 -3.13972 0.00001 0.00105 0.00234 0.00339 -3.13634 D20 1.08669 -0.00007 0.00077 0.00100 0.00176 1.08846 D21 -1.01895 -0.00008 0.00041 0.00258 0.00299 -1.01596 D22 -2.23263 -0.00009 0.00029 0.00073 0.00103 -2.23160 D23 -3.14089 -0.00002 -0.00077 0.00059 -0.00019 -3.14108 D24 0.00214 0.00002 -0.00035 0.00087 0.00052 0.00266 D25 0.90109 -0.00007 0.00147 0.00065 0.00213 0.90321 D26 -0.00717 0.00000 0.00040 0.00050 0.00090 -0.00627 D27 3.13585 0.00004 0.00083 0.00078 0.00161 3.13747 D28 1.09295 -0.00007 -0.00031 -0.00217 -0.00248 1.09048 D29 -3.06601 -0.00004 -0.00007 -0.00258 -0.00265 -3.06865 D30 -1.00173 0.00002 -0.00008 -0.00194 -0.00203 -1.00376 D31 -2.04107 -0.00009 -0.00144 -0.00208 -0.00353 -2.04460 D32 0.08316 -0.00006 -0.00120 -0.00249 -0.00370 0.07946 D33 2.14743 0.00000 -0.00121 -0.00186 -0.00308 2.14435 D34 1.18068 0.00006 -0.00122 0.00116 -0.00007 1.18062 D35 -0.95394 -0.00001 -0.00172 0.00130 -0.00043 -0.95436 D36 -3.00133 0.00003 -0.00155 0.00095 -0.00061 -3.00194 D37 -2.97760 0.00001 -0.00212 0.00168 -0.00044 -2.97805 D38 1.17096 -0.00006 -0.00262 0.00182 -0.00080 1.17016 D39 -0.87643 -0.00002 -0.00245 0.00146 -0.00098 -0.87742 D40 -0.93518 0.00000 -0.00188 0.00250 0.00061 -0.93456 D41 -3.06980 -0.00007 -0.00238 0.00264 0.00025 -3.06954 D42 1.16599 -0.00003 -0.00221 0.00228 0.00007 1.16606 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000069 0.000300 YES Maximum Displacement 0.009316 0.001800 NO RMS Displacement 0.002440 0.001200 NO Predicted change in Energy=-2.888351D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072128 -0.881134 0.067657 2 1 0 -0.521261 -1.723876 0.560956 3 1 0 0.995826 -0.907047 -0.038095 4 6 0 -0.789727 0.126011 -0.383328 5 1 0 -0.305607 0.954970 -0.867258 6 6 0 -2.403102 2.765236 -0.242101 7 1 0 -2.916692 2.871708 -1.183014 8 6 0 -1.567371 3.702111 0.154174 9 1 0 -1.037078 3.630125 1.085889 10 1 0 -1.380062 4.579979 -0.434512 11 6 0 -2.289375 0.230839 -0.258503 12 1 0 -2.677319 -0.647475 0.245409 13 1 0 -2.737898 0.265531 -1.248227 14 6 0 -2.715345 1.502920 0.524288 15 1 0 -2.214886 1.513736 1.485354 16 1 0 -3.785585 1.452968 0.705861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074839 0.000000 3 H 1.073490 1.824178 0.000000 4 C 1.316311 2.094236 2.091552 0.000000 5 H 2.073609 3.043438 2.418335 1.075050 0.000000 6 C 4.338825 4.933391 5.007993 3.096520 2.840311 7 H 4.872325 5.467990 5.558563 3.564034 3.254436 8 C 4.821760 5.540862 5.277431 3.698936 3.190949 9 H 4.724339 5.404346 5.097251 3.807703 3.392092 10 H 5.637962 6.439493 5.992448 4.493211 3.805576 11 C 2.501809 2.760190 3.483663 1.508481 2.197790 12 H 2.621681 2.430390 3.693203 2.134618 3.070973 13 H 3.186334 3.484876 4.096346 2.136092 2.556659 14 C 3.588707 3.902251 4.460606 2.535282 2.836104 15 H 3.512361 3.768953 4.299972 2.729256 3.080966 16 H 4.432279 4.557318 5.383775 3.452871 3.851358 6 7 8 9 10 6 C 0.000000 7 H 1.077232 0.000000 8 C 1.316516 2.073236 0.000000 9 H 2.092275 3.042378 1.074470 0.000000 10 H 2.092110 2.416542 1.073447 1.825234 0.000000 11 C 2.537001 2.867480 3.569499 3.864038 4.446667 12 H 3.458245 3.805567 4.489900 4.657753 5.428760 13 H 2.715309 2.613118 3.891908 4.434116 4.595684 14 C 1.509401 2.197499 2.508241 2.767125 3.488635 15 H 2.141443 3.075193 2.642026 2.454773 3.712770 16 H 2.128835 2.517072 3.206786 3.526858 4.106725 11 12 13 14 15 11 C 0.000000 12 H 1.084372 0.000000 13 H 1.087166 1.751627 0.000000 14 C 1.553191 2.168736 2.161817 0.000000 15 H 2.166198 2.534195 3.050251 1.083617 0.000000 16 H 2.159223 2.419118 2.515178 1.086682 1.754536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.537853 -0.683262 0.181211 2 1 0 -3.142743 0.061708 0.665366 3 1 0 -2.955621 -1.670528 0.125026 4 6 0 -1.352160 -0.402288 -0.316645 5 1 0 -0.772601 -1.174379 -0.789637 6 6 0 1.697192 0.135336 -0.287504 7 1 0 1.955650 0.538456 -1.252451 8 6 0 2.275125 -0.970164 0.133300 9 1 0 2.042366 -1.401799 1.089334 10 1 0 3.005545 -1.488191 -0.458665 11 6 0 -0.702566 0.958078 -0.262376 12 1 0 -1.362599 1.659604 0.235701 13 1 0 -0.536146 1.325193 -1.272060 14 6 0 0.660168 0.917105 0.481722 15 1 0 0.516230 0.483952 1.464516 16 1 0 1.010483 1.937152 0.614621 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0058270 1.9306205 1.6597307 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6655328633 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692660957 A.U. after 9 cycles Convg = 0.6867D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000146 -0.000064542 0.000072259 2 1 -0.000023934 0.000014879 -0.000025143 3 1 -0.000005003 0.000069974 -0.000017977 4 6 0.000013682 -0.000062373 -0.000024765 5 1 0.000002591 0.000021984 0.000008322 6 6 0.000059033 -0.000046670 0.000099188 7 1 -0.000009490 0.000004993 -0.000003370 8 6 0.000018437 -0.000052237 -0.000075486 9 1 -0.000014265 0.000005516 0.000002624 10 1 -0.000045307 0.000028631 0.000019766 11 6 0.000025664 -0.000000239 -0.000064917 12 1 -0.000002553 0.000019618 0.000004098 13 1 -0.000034064 -0.000017462 0.000001168 14 6 0.000044779 0.000054783 -0.000018529 15 1 -0.000023986 0.000008405 0.000023524 16 1 -0.000005731 0.000014740 -0.000000762 ------------------------------------------------------------------- Cartesian Forces: Max 0.000099188 RMS 0.000036158 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000071442 RMS 0.000019409 Search for a local minimum. Step number 21 out of a maximum of 98 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 16 17 18 19 20 21 DE= -3.33D-06 DEPred=-2.89D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 2.11D-02 DXNew= 4.2426D+00 6.3278D-02 Trust test= 1.15D+00 RLast= 2.11D-02 DXMaxT set to 2.52D+00 Eigenvalues --- 0.00123 0.00215 0.00242 0.00992 0.01246 Eigenvalues --- 0.01917 0.02355 0.02486 0.02780 0.03470 Eigenvalues --- 0.04362 0.04463 0.05325 0.05555 0.06289 Eigenvalues --- 0.09210 0.09389 0.10016 0.10713 0.11055 Eigenvalues --- 0.12125 0.12924 0.14369 0.15180 0.16194 Eigenvalues --- 0.16606 0.17756 0.27729 0.31004 0.33250 Eigenvalues --- 0.35594 0.35686 0.35769 0.36324 0.36643 Eigenvalues --- 0.36694 0.36722 0.36759 0.36813 0.37502 Eigenvalues --- 0.62864 0.648071000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 19 18 17 RFO step: Lambda=-1.00029948D-07. DIIS coeffs: 1.09821 -0.04915 -0.03850 -0.04347 0.03290 Iteration 1 RMS(Cart)= 0.00069165 RMS(Int)= 0.00001063 Iteration 2 RMS(Cart)= 0.00000038 RMS(Int)= 0.00001063 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03115 -0.00001 -0.00004 -0.00001 -0.00005 2.03111 R2 2.02860 0.00000 0.00003 -0.00004 -0.00001 2.02859 R3 2.48747 -0.00001 0.00010 -0.00007 0.00003 2.48749 R4 9.11181 0.00000 0.00162 -0.00028 0.00134 9.11314 R5 2.03155 0.00001 -0.00003 0.00006 0.00003 2.03158 R6 2.85062 0.00000 -0.00005 0.00003 -0.00004 2.85058 R7 2.03567 0.00001 0.00004 -0.00003 0.00001 2.03569 R8 2.48786 -0.00006 0.00004 -0.00011 -0.00006 2.48780 R9 2.85235 -0.00007 0.00002 -0.00020 -0.00017 2.85219 R10 2.03045 -0.00001 -0.00002 0.00000 -0.00002 2.03043 R11 2.02852 0.00000 0.00001 0.00000 0.00001 2.02853 R12 2.04917 -0.00001 0.00000 -0.00001 -0.00001 2.04915 R13 2.05445 0.00001 0.00000 0.00002 0.00002 2.05446 R14 2.93511 0.00003 -0.00008 0.00020 0.00012 2.93522 R15 2.04774 0.00001 0.00001 0.00000 0.00001 2.04775 R16 2.05353 0.00000 0.00004 0.00002 0.00005 2.05359 A1 2.02861 0.00005 0.00007 0.00030 0.00037 2.02899 A2 2.12863 0.00000 0.00015 -0.00010 0.00003 2.12866 A3 2.22366 0.00000 0.00019 0.00027 0.00049 2.22415 A4 2.12594 -0.00005 -0.00021 -0.00021 -0.00040 2.12554 A5 1.91051 -0.00005 -0.00037 -0.00032 -0.00070 1.90981 A6 0.47304 0.00001 0.00009 -0.00015 -0.00009 0.47295 A7 2.09290 -0.00001 -0.00007 -0.00002 -0.00011 2.09279 A8 2.17340 0.00003 0.00001 0.00018 0.00023 2.17363 A9 2.01679 -0.00002 0.00005 -0.00016 -0.00013 2.01666 A10 2.08890 -0.00002 -0.00009 -0.00012 -0.00020 2.08869 A11 2.01255 -0.00002 -0.00014 -0.00008 -0.00022 2.01233 A12 2.18172 0.00004 0.00023 0.00020 0.00043 2.18215 A13 1.06446 -0.00002 -0.00064 0.00025 -0.00038 1.06408 A14 1.36824 0.00001 0.00052 -0.00056 -0.00004 1.36820 A15 2.36513 0.00004 0.00040 0.00077 0.00117 2.36631 A16 2.12543 -0.00001 0.00011 -0.00014 -0.00003 2.12540 A17 2.12665 0.00002 -0.00022 0.00015 -0.00009 2.12657 A18 2.03110 0.00000 0.00011 -0.00001 0.00012 2.03121 A19 1.91541 0.00001 -0.00008 0.00003 -0.00004 1.91537 A20 1.91456 0.00002 0.00048 0.00014 0.00062 1.91518 A21 1.95117 -0.00002 -0.00036 -0.00003 -0.00042 1.95076 A22 1.87685 -0.00001 0.00005 -0.00014 -0.00010 1.87675 A23 1.90822 -0.00002 -0.00011 -0.00010 -0.00020 1.90801 A24 1.89603 0.00001 0.00004 0.00010 0.00015 1.89618 A25 1.95229 0.00002 0.00010 -0.00009 0.00002 1.95231 A26 1.92456 -0.00001 0.00031 -0.00003 0.00028 1.92485 A27 1.90394 -0.00002 -0.00025 -0.00007 -0.00032 1.90363 A28 1.90552 0.00002 -0.00003 0.00021 0.00018 1.90570 A29 1.89301 0.00000 -0.00020 0.00016 -0.00004 1.89297 A30 1.88296 -0.00001 0.00005 -0.00019 -0.00014 1.88282 D1 3.13594 0.00000 -0.00007 -0.00001 -0.00009 3.13586 D2 0.01019 0.00001 0.00042 0.00032 0.00074 0.01092 D3 -0.00704 0.00000 0.00015 -0.00024 -0.00009 -0.00713 D4 -3.13279 0.00001 0.00064 0.00010 0.00073 -3.13206 D5 1.20493 -0.00001 -0.00031 -0.00080 -0.00111 1.20382 D6 -1.92083 0.00000 0.00018 -0.00047 -0.00029 -1.92112 D7 -0.97388 0.00001 0.00022 0.00123 0.00146 -0.97242 D8 1.41327 0.00000 0.00041 0.00138 0.00179 1.41506 D9 -2.84568 0.00001 0.00125 0.00099 0.00223 -2.84345 D10 2.70242 0.00000 0.00042 0.00065 0.00108 2.70350 D11 -1.19362 -0.00001 0.00061 0.00080 0.00141 -1.19220 D12 0.83062 0.00000 0.00145 0.00041 0.00186 0.83248 D13 0.56539 0.00001 0.00012 0.00034 0.00048 0.56587 D14 2.95254 0.00000 0.00030 0.00049 0.00081 2.95335 D15 -1.30641 0.00001 0.00115 0.00010 0.00126 -1.30515 D16 -0.00996 0.00000 0.00008 0.00004 0.00013 -0.00983 D17 -2.06835 -0.00001 -0.00021 0.00012 -0.00010 -2.06845 D18 2.11042 -0.00002 -0.00036 -0.00008 -0.00043 2.10999 D19 -3.13634 0.00001 0.00055 0.00036 0.00092 -3.13542 D20 1.08846 0.00001 0.00026 0.00044 0.00069 1.08915 D21 -1.01596 -0.00001 0.00011 0.00024 0.00036 -1.01560 D22 -2.23160 -0.00001 -0.00034 -0.00063 -0.00096 -2.23255 D23 -3.14108 -0.00002 -0.00030 -0.00016 -0.00047 -3.14155 D24 0.00266 0.00002 -0.00001 0.00035 0.00034 0.00299 D25 0.90321 0.00001 0.00005 -0.00035 -0.00029 0.90293 D26 -0.00627 0.00000 0.00008 0.00012 0.00020 -0.00607 D27 3.13747 0.00004 0.00037 0.00063 0.00101 3.13847 D28 1.09048 -0.00001 -0.00069 0.00088 0.00019 1.09067 D29 -3.06865 0.00002 -0.00043 0.00106 0.00063 -3.06802 D30 -1.00376 0.00000 -0.00033 0.00077 0.00044 -1.00332 D31 -2.04460 -0.00002 -0.00106 0.00060 -0.00046 -2.04505 D32 0.07946 0.00001 -0.00080 0.00079 -0.00001 0.07944 D33 2.14435 -0.00002 -0.00070 0.00050 -0.00020 2.14415 D34 1.18062 0.00002 0.00064 0.00049 0.00112 1.18174 D35 -0.95436 0.00000 0.00019 0.00044 0.00062 -0.95374 D36 -3.00194 0.00000 0.00026 0.00046 0.00071 -3.00123 D37 -2.97805 0.00001 0.00023 0.00044 0.00066 -2.97739 D38 1.17016 -0.00001 -0.00022 0.00039 0.00016 1.17032 D39 -0.87742 -0.00001 -0.00016 0.00041 0.00025 -0.87717 D40 -0.93456 -0.00001 0.00024 0.00027 0.00051 -0.93406 D41 -3.06954 -0.00002 -0.00021 0.00022 0.00001 -3.06953 D42 1.16606 -0.00002 -0.00014 0.00024 0.00010 1.16616 Item Value Threshold Converged? Maximum Force 0.000071 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.002562 0.001800 NO RMS Displacement 0.000692 0.001200 YES Predicted change in Energy=-2.056569D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072285 -0.881613 0.067911 2 1 0 -0.521652 -1.724707 0.560342 3 1 0 0.995752 -0.906863 -0.037086 4 6 0 -0.789693 0.125631 -0.383194 5 1 0 -0.305187 0.954946 -0.866159 6 6 0 -2.402936 2.765203 -0.241921 7 1 0 -2.917375 2.871810 -1.182363 8 6 0 -1.567384 3.702435 0.153790 9 1 0 -1.036513 3.630693 1.085180 10 1 0 -1.381418 4.580673 -0.434782 11 6 0 -2.289352 0.230810 -0.259044 12 1 0 -2.677686 -0.647412 0.244711 13 1 0 -2.738026 0.265861 -1.248697 14 6 0 -2.714745 1.502801 0.524330 15 1 0 -2.214139 1.513289 1.485331 16 1 0 -3.784973 1.453043 0.706201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074815 0.000000 3 H 1.073482 1.824364 0.000000 4 C 1.316325 2.094245 2.091327 0.000000 5 H 2.073566 3.043403 2.417878 1.075064 0.000000 6 C 4.339032 4.933777 5.007705 3.096749 2.840292 7 H 4.872977 5.468499 5.559009 3.564716 3.255439 8 C 4.822467 5.541905 5.277473 3.699551 3.190946 9 H 4.724984 5.405631 5.096959 3.808215 3.391487 10 H 5.639424 6.441063 5.993509 4.494463 3.806608 11 C 2.501954 2.760472 3.483601 1.508461 2.197697 12 H 2.621874 2.430776 3.693354 2.134567 3.070885 13 H 3.186899 3.485297 4.096874 2.136530 2.557318 14 C 3.588362 3.902277 4.459759 2.534960 2.835414 15 H 3.511719 3.768917 4.298637 2.728741 3.079830 16 H 4.431939 4.557262 5.383024 3.452608 3.850886 6 7 8 9 10 6 C 0.000000 7 H 1.077239 0.000000 8 C 1.316486 2.073093 0.000000 9 H 2.092219 3.042251 1.074457 0.000000 10 H 2.092039 2.416248 1.073454 1.825296 0.000000 11 C 2.536995 2.867370 3.569853 3.864679 4.447082 12 H 3.458069 3.805117 4.490234 4.658542 5.429079 13 H 2.715252 2.612955 3.891967 4.434435 4.595699 14 C 1.509312 2.197281 2.508411 2.767478 3.488689 15 H 2.141573 3.075177 2.642661 2.455672 3.713369 16 H 2.128550 2.516406 3.206653 3.527012 4.106214 11 12 13 14 15 11 C 0.000000 12 H 1.084364 0.000000 13 H 1.087175 1.751564 0.000000 14 C 1.553252 2.168635 2.161987 0.000000 15 H 2.166392 2.534294 3.050483 1.083624 0.000000 16 H 2.159266 2.418877 2.515377 1.086711 1.754478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538052 -0.683301 0.181102 2 1 0 -3.143352 0.061757 0.664557 3 1 0 -2.955068 -1.670901 0.125345 4 6 0 -1.352342 -0.402234 -0.316695 5 1 0 -0.772421 -1.174558 -0.788892 6 6 0 1.697208 0.135561 -0.287118 7 1 0 1.956132 0.539758 -1.251498 8 6 0 2.275645 -0.969966 0.132830 9 1 0 2.042879 -1.402552 1.088417 10 1 0 3.007021 -1.486601 -0.459184 11 6 0 -0.702632 0.958065 -0.262657 12 1 0 -1.362579 1.659675 0.235399 13 1 0 -0.535796 1.325509 -1.272162 14 6 0 0.659773 0.916582 0.482141 15 1 0 0.515460 0.483102 1.464744 16 1 0 1.010120 1.936568 0.615661 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076593 1.9302405 1.6595337 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6631445411 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Keep R1 ints in memory in canonical form, NReq=4687320. SCF Done: E(RHF) = -231.692661191 A.U. after 7 cycles Convg = 0.7374D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000027411 -0.000004264 0.000026757 2 1 -0.000009791 0.000001879 -0.000011582 3 1 -0.000000095 0.000021766 -0.000004611 4 6 0.000020164 -0.000030538 -0.000040053 5 1 0.000000210 0.000011622 -0.000004348 6 6 0.000007663 -0.000011312 0.000039187 7 1 -0.000000482 -0.000005201 -0.000012584 8 6 -0.000002316 -0.000027583 -0.000021344 9 1 0.000008030 0.000008037 0.000003633 10 1 -0.000011776 0.000008316 0.000014968 11 6 0.000012451 -0.000017105 0.000030817 12 1 -0.000001818 0.000000818 0.000001423 13 1 0.000014896 0.000004205 0.000002118 14 6 -0.000014589 0.000030508 -0.000026727 15 1 -0.000000821 0.000004434 0.000001449 16 1 0.000005686 0.000004419 0.000000896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040053 RMS 0.000016199 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000027317 RMS 0.000007631 Search for a local minimum. Step number 22 out of a maximum of 98 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 16 17 18 19 20 21 22 DE= -2.34D-07 DEPred=-2.06D-07 R= 1.14D+00 Trust test= 1.14D+00 RLast= 5.94D-03 DXMaxT set to 2.52D+00 Eigenvalues --- 0.00126 0.00212 0.00235 0.00985 0.01175 Eigenvalues --- 0.01894 0.02355 0.02415 0.02771 0.03370 Eigenvalues --- 0.04273 0.04379 0.05359 0.05587 0.07185 Eigenvalues --- 0.09227 0.09412 0.09746 0.10700 0.11158 Eigenvalues --- 0.12138 0.12849 0.13904 0.15207 0.16195 Eigenvalues --- 0.16625 0.17799 0.27686 0.30889 0.32908 Eigenvalues --- 0.35595 0.35713 0.35819 0.36356 0.36588 Eigenvalues --- 0.36702 0.36718 0.36751 0.36849 0.37532 Eigenvalues --- 0.62957 0.652711000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 19 18 RFO step: Lambda=-1.26952564D-08. DIIS coeffs: 1.04687 0.00150 -0.11932 0.05660 0.01434 Iteration 1 RMS(Cart)= 0.00031729 RMS(Int)= 0.00000341 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03111 0.00000 0.00001 -0.00002 -0.00001 2.03109 R2 2.02859 0.00000 -0.00002 0.00002 0.00000 2.02859 R3 2.48749 -0.00003 0.00000 -0.00002 -0.00002 2.48748 R4 9.11314 0.00000 0.00053 -0.00022 0.00031 9.11345 R5 2.03158 0.00001 0.00002 0.00000 0.00003 2.03160 R6 2.85058 -0.00002 -0.00002 -0.00001 -0.00003 2.85054 R7 2.03569 0.00001 0.00002 0.00002 0.00004 2.03572 R8 2.48780 -0.00001 -0.00001 0.00000 -0.00001 2.48778 R9 2.85219 -0.00003 -0.00007 -0.00004 -0.00010 2.85209 R10 2.03043 0.00001 -0.00001 0.00002 0.00002 2.03045 R11 2.02853 0.00000 0.00000 -0.00001 -0.00001 2.02853 R12 2.04915 0.00000 0.00001 -0.00001 0.00000 2.04915 R13 2.05446 -0.00001 -0.00002 0.00000 -0.00002 2.05445 R14 2.93522 0.00001 -0.00003 0.00003 0.00000 2.93522 R15 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R16 2.05359 -0.00001 0.00000 -0.00001 -0.00001 2.05358 A1 2.02899 0.00001 0.00009 0.00005 0.00014 2.02913 A2 2.12866 0.00000 -0.00005 0.00000 -0.00006 2.12860 A3 2.22415 0.00000 -0.00029 -0.00002 -0.00030 2.22385 A4 2.12554 -0.00001 -0.00004 -0.00005 -0.00008 2.12546 A5 1.90981 -0.00001 0.00009 -0.00010 -0.00002 1.90979 A6 0.47295 0.00000 0.00024 0.00014 0.00037 0.47332 A7 2.09279 0.00001 0.00005 0.00002 0.00006 2.09286 A8 2.17363 0.00000 -0.00008 0.00000 -0.00007 2.17356 A9 2.01666 -0.00001 0.00003 -0.00002 0.00000 2.01666 A10 2.08869 0.00000 -0.00003 0.00000 -0.00003 2.08866 A11 2.01233 0.00000 -0.00006 0.00002 -0.00004 2.01229 A12 2.18215 0.00000 0.00009 -0.00002 0.00007 2.18222 A13 1.06408 -0.00001 -0.00023 -0.00007 -0.00030 1.06379 A14 1.36820 0.00001 0.00015 0.00015 0.00030 1.36850 A15 2.36631 0.00001 0.00019 0.00003 0.00022 2.36652 A16 2.12540 0.00000 0.00005 0.00002 0.00007 2.12547 A17 2.12657 0.00001 -0.00005 0.00005 -0.00001 2.12656 A18 2.03121 -0.00001 0.00000 -0.00006 -0.00006 2.03115 A19 1.91537 0.00000 0.00000 0.00004 0.00004 1.91541 A20 1.91518 -0.00001 0.00002 -0.00008 -0.00006 1.91512 A21 1.95076 0.00001 0.00003 0.00000 0.00003 1.95079 A22 1.87675 0.00000 0.00005 -0.00001 0.00004 1.87679 A23 1.90801 0.00000 -0.00005 0.00004 -0.00001 1.90801 A24 1.89618 0.00000 -0.00006 0.00001 -0.00005 1.89613 A25 1.95231 0.00001 0.00002 0.00005 0.00006 1.95237 A26 1.92485 -0.00001 0.00004 -0.00002 0.00001 1.92486 A27 1.90363 0.00000 -0.00003 -0.00001 -0.00004 1.90359 A28 1.90570 0.00000 0.00001 0.00000 0.00001 1.90570 A29 1.89297 0.00000 -0.00005 0.00002 -0.00003 1.89294 A30 1.88282 0.00000 0.00002 -0.00004 -0.00002 1.88281 D1 3.13586 0.00000 0.00005 0.00000 0.00005 3.13591 D2 0.01092 0.00001 0.00031 0.00004 0.00035 0.01127 D3 -0.00713 0.00000 -0.00004 0.00002 -0.00003 -0.00715 D4 -3.13206 0.00001 0.00022 0.00005 0.00027 -3.13179 D5 1.20382 0.00001 0.00056 0.00005 0.00061 1.20443 D6 -1.92112 0.00001 0.00082 0.00009 0.00091 -1.92021 D7 -0.97242 0.00000 -0.00009 -0.00043 -0.00052 -0.97295 D8 1.41506 0.00000 0.00004 -0.00049 -0.00046 1.41460 D9 -2.84345 0.00000 0.00024 -0.00043 -0.00019 -2.84363 D10 2.70350 0.00000 0.00007 -0.00029 -0.00023 2.70328 D11 -1.19220 0.00000 0.00019 -0.00035 -0.00016 -1.19237 D12 0.83248 0.00000 0.00040 -0.00028 0.00011 0.83259 D13 0.56587 0.00000 0.00049 -0.00028 0.00022 0.56609 D14 2.95335 0.00001 0.00062 -0.00034 0.00028 2.95364 D15 -1.30515 0.00000 0.00083 -0.00028 0.00056 -1.30459 D16 -0.00983 0.00000 -0.00059 -0.00003 -0.00062 -0.01045 D17 -2.06845 0.00000 -0.00067 0.00001 -0.00066 -2.06911 D18 2.10999 0.00000 -0.00063 0.00005 -0.00058 2.10941 D19 -3.13542 0.00000 -0.00034 0.00001 -0.00034 -3.13575 D20 1.08915 0.00000 -0.00042 0.00005 -0.00038 1.08877 D21 -1.01560 0.00001 -0.00038 0.00008 -0.00029 -1.01590 D22 -2.23255 0.00000 -0.00010 0.00018 0.00008 -2.23247 D23 -3.14155 0.00000 -0.00001 0.00004 0.00003 -3.14152 D24 0.00299 0.00001 0.00006 0.00018 0.00024 0.00323 D25 0.90293 0.00000 -0.00007 0.00023 0.00016 0.90309 D26 -0.00607 0.00000 0.00002 0.00010 0.00011 -0.00596 D27 3.13847 0.00001 0.00008 0.00024 0.00032 3.13879 D28 1.09067 0.00000 -0.00033 -0.00015 -0.00048 1.09019 D29 -3.06802 0.00000 -0.00028 -0.00013 -0.00042 -3.06844 D30 -1.00332 0.00000 -0.00025 -0.00020 -0.00045 -1.00377 D31 -2.04505 0.00000 -0.00035 -0.00020 -0.00055 -2.04561 D32 0.07944 0.00000 -0.00031 -0.00019 -0.00049 0.07895 D33 2.14415 0.00000 -0.00028 -0.00025 -0.00053 2.14362 D34 1.18174 -0.00001 0.00025 -0.00037 -0.00012 1.18162 D35 -0.95374 -0.00001 0.00019 -0.00037 -0.00018 -0.95392 D36 -3.00123 -0.00001 0.00019 -0.00034 -0.00015 -3.00138 D37 -2.97739 0.00000 0.00024 -0.00029 -0.00005 -2.97743 D38 1.17032 0.00000 0.00018 -0.00029 -0.00011 1.17021 D39 -0.87717 0.00000 0.00018 -0.00026 -0.00008 -0.87725 D40 -0.93406 0.00000 0.00025 -0.00028 -0.00003 -0.93408 D41 -3.06953 0.00001 0.00018 -0.00028 -0.00009 -3.06962 D42 1.16616 0.00000 0.00019 -0.00024 -0.00006 1.16610 Item Value Threshold Converged? Maximum Force 0.000027 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001432 0.001800 YES RMS Displacement 0.000317 0.001200 YES Predicted change in Energy=-2.446769D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0748 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3163 -DE/DX = 0.0 ! ! R4 R(1,8) 4.8225 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0751 -DE/DX = 0.0 ! ! R6 R(4,11) 1.5085 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0772 -DE/DX = 0.0 ! ! R8 R(6,8) 1.3165 -DE/DX = 0.0 ! ! R9 R(6,14) 1.5093 -DE/DX = 0.0 ! ! R10 R(8,9) 1.0745 -DE/DX = 0.0 ! ! R11 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0844 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0872 -DE/DX = 0.0 ! ! R14 R(11,14) 1.5533 -DE/DX = 0.0 ! ! R15 R(14,15) 1.0836 -DE/DX = 0.0 ! ! R16 R(14,16) 1.0867 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2525 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.9631 -DE/DX = 0.0 ! ! A3 A(2,1,8) 127.4343 -DE/DX = 0.0 ! ! A4 A(3,1,4) 121.7843 -DE/DX = 0.0 ! ! A5 A(3,1,8) 109.424 -DE/DX = 0.0 ! ! A6 A(4,1,8) 27.098 -DE/DX = 0.0 ! ! A7 A(1,4,5) 119.9081 -DE/DX = 0.0 ! ! A8 A(1,4,11) 124.5397 -DE/DX = 0.0 ! ! A9 A(5,4,11) 115.5459 -DE/DX = 0.0 ! ! A10 A(7,6,8) 119.6732 -DE/DX = 0.0 ! ! A11 A(7,6,14) 115.2981 -DE/DX = 0.0 ! ! A12 A(8,6,14) 125.0279 -DE/DX = 0.0 ! ! A13 A(1,8,6) 60.9675 -DE/DX = 0.0 ! ! A14 A(1,8,9) 78.3922 -DE/DX = 0.0 ! ! A15 A(1,8,10) 135.5794 -DE/DX = 0.0 ! ! A16 A(6,8,9) 121.7766 -DE/DX = 0.0 ! ! A17 A(6,8,10) 121.8433 -DE/DX = 0.0 ! ! A18 A(9,8,10) 116.38 -DE/DX = 0.0 ! ! A19 A(4,11,12) 109.7426 -DE/DX = 0.0 ! ! A20 A(4,11,13) 109.7317 -DE/DX = 0.0 ! ! A21 A(4,11,14) 111.7701 -DE/DX = 0.0 ! ! A22 A(12,11,13) 107.5301 -DE/DX = 0.0 ! ! A23 A(12,11,14) 109.3211 -DE/DX = 0.0 ! ! A24 A(13,11,14) 108.6433 -DE/DX = 0.0 ! ! A25 A(6,14,11) 111.8592 -DE/DX = 0.0 ! ! A26 A(6,14,15) 110.2855 -DE/DX = 0.0 ! ! A27 A(6,14,16) 109.0698 -DE/DX = 0.0 ! ! A28 A(11,14,15) 109.1885 -DE/DX = 0.0 ! ! A29 A(11,14,16) 108.4591 -DE/DX = 0.0 ! ! A30 A(15,14,16) 107.8779 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.6715 -DE/DX = 0.0 ! ! D2 D(2,1,4,11) 0.6259 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.4083 -DE/DX = 0.0 ! ! D4 D(3,1,4,11) -179.4539 -DE/DX = 0.0 ! ! D5 D(8,1,4,5) 68.9738 -DE/DX = 0.0 ! ! D6 D(8,1,4,11) -110.0718 -DE/DX = 0.0 ! ! D7 D(2,1,8,6) -55.7158 -DE/DX = 0.0 ! ! D8 D(2,1,8,9) 81.0767 -DE/DX = 0.0 ! ! D9 D(2,1,8,10) -162.9175 -DE/DX = 0.0 ! ! D10 D(3,1,8,6) 154.8992 -DE/DX = 0.0 ! ! D11 D(3,1,8,9) -68.3082 -DE/DX = 0.0 ! ! D12 D(3,1,8,10) 47.6975 -DE/DX = 0.0 ! ! D13 D(4,1,8,6) 32.4222 -DE/DX = 0.0 ! ! D14 D(4,1,8,9) 169.2147 -DE/DX = 0.0 ! ! D15 D(4,1,8,10) -74.7795 -DE/DX = 0.0 ! ! D16 D(1,4,11,12) -0.5631 -DE/DX = 0.0 ! ! D17 D(1,4,11,13) -118.5134 -DE/DX = 0.0 ! ! D18 D(1,4,11,14) 120.8933 -DE/DX = 0.0 ! ! D19 D(5,4,11,12) -179.6462 -DE/DX = 0.0 ! ! D20 D(5,4,11,13) 62.4036 -DE/DX = 0.0 ! ! D21 D(5,4,11,14) -58.1897 -DE/DX = 0.0 ! ! D22 D(7,6,8,1) -127.9159 -DE/DX = 0.0 ! ! D23 D(7,6,8,9) -179.9975 -DE/DX = 0.0 ! ! D24 D(7,6,8,10) 0.1715 -DE/DX = 0.0 ! ! D25 D(14,6,8,1) 51.7339 -DE/DX = 0.0 ! ! D26 D(14,6,8,9) -0.3477 -DE/DX = 0.0 ! ! D27 D(14,6,8,10) 179.8213 -DE/DX = 0.0 ! ! D28 D(7,6,14,11) 62.4906 -DE/DX = 0.0 ! ! D29 D(7,6,14,15) -175.7847 -DE/DX = 0.0 ! ! D30 D(7,6,14,16) -57.486 -DE/DX = 0.0 ! ! D31 D(8,6,14,11) -117.1729 -DE/DX = 0.0 ! ! D32 D(8,6,14,15) 4.5518 -DE/DX = 0.0 ! ! D33 D(8,6,14,16) 122.8505 -DE/DX = 0.0 ! ! D34 D(4,11,14,6) 67.7085 -DE/DX = 0.0 ! ! D35 D(4,11,14,15) -54.6452 -DE/DX = 0.0 ! ! D36 D(4,11,14,16) -171.9578 -DE/DX = 0.0 ! ! D37 D(12,11,14,6) -170.5918 -DE/DX = 0.0 ! ! D38 D(12,11,14,15) 67.0545 -DE/DX = 0.0 ! ! D39 D(12,11,14,16) -50.2581 -DE/DX = 0.0 ! ! D40 D(13,11,14,6) -53.5175 -DE/DX = 0.0 ! ! D41 D(13,11,14,15) -175.8711 -DE/DX = 0.0 ! ! D42 D(13,11,14,16) 66.8163 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.072285 -0.881613 0.067911 2 1 0 -0.521652 -1.724707 0.560342 3 1 0 0.995752 -0.906863 -0.037086 4 6 0 -0.789693 0.125631 -0.383194 5 1 0 -0.305187 0.954946 -0.866159 6 6 0 -2.402936 2.765203 -0.241921 7 1 0 -2.917375 2.871810 -1.182363 8 6 0 -1.567384 3.702435 0.153790 9 1 0 -1.036513 3.630693 1.085180 10 1 0 -1.381418 4.580673 -0.434782 11 6 0 -2.289352 0.230810 -0.259044 12 1 0 -2.677686 -0.647412 0.244711 13 1 0 -2.738026 0.265861 -1.248697 14 6 0 -2.714745 1.502801 0.524330 15 1 0 -2.214139 1.513289 1.485331 16 1 0 -3.784973 1.453043 0.706201 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074815 0.000000 3 H 1.073482 1.824364 0.000000 4 C 1.316325 2.094245 2.091327 0.000000 5 H 2.073566 3.043403 2.417878 1.075064 0.000000 6 C 4.339032 4.933777 5.007705 3.096749 2.840292 7 H 4.872977 5.468499 5.559009 3.564716 3.255439 8 C 4.822467 5.541905 5.277473 3.699551 3.190946 9 H 4.724984 5.405631 5.096959 3.808215 3.391487 10 H 5.639424 6.441063 5.993509 4.494463 3.806608 11 C 2.501954 2.760472 3.483601 1.508461 2.197697 12 H 2.621874 2.430776 3.693354 2.134567 3.070885 13 H 3.186899 3.485297 4.096874 2.136530 2.557318 14 C 3.588362 3.902277 4.459759 2.534960 2.835414 15 H 3.511719 3.768917 4.298637 2.728741 3.079830 16 H 4.431939 4.557262 5.383024 3.452608 3.850886 6 7 8 9 10 6 C 0.000000 7 H 1.077239 0.000000 8 C 1.316486 2.073093 0.000000 9 H 2.092219 3.042251 1.074457 0.000000 10 H 2.092039 2.416248 1.073454 1.825296 0.000000 11 C 2.536995 2.867370 3.569853 3.864679 4.447082 12 H 3.458069 3.805117 4.490234 4.658542 5.429079 13 H 2.715252 2.612955 3.891967 4.434435 4.595699 14 C 1.509312 2.197281 2.508411 2.767478 3.488689 15 H 2.141573 3.075177 2.642661 2.455672 3.713369 16 H 2.128550 2.516406 3.206653 3.527012 4.106214 11 12 13 14 15 11 C 0.000000 12 H 1.084364 0.000000 13 H 1.087175 1.751564 0.000000 14 C 1.553252 2.168635 2.161987 0.000000 15 H 2.166392 2.534294 3.050483 1.083624 0.000000 16 H 2.159266 2.418877 2.515377 1.086711 1.754478 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.538052 -0.683301 0.181102 2 1 0 -3.143352 0.061757 0.664557 3 1 0 -2.955068 -1.670901 0.125345 4 6 0 -1.352342 -0.402234 -0.316695 5 1 0 -0.772421 -1.174558 -0.788892 6 6 0 1.697208 0.135561 -0.287118 7 1 0 1.956132 0.539758 -1.251498 8 6 0 2.275645 -0.969966 0.132830 9 1 0 2.042879 -1.402552 1.088417 10 1 0 3.007021 -1.486601 -0.459184 11 6 0 -0.702632 0.958065 -0.262657 12 1 0 -1.362579 1.659675 0.235399 13 1 0 -0.535796 1.325509 -1.272162 14 6 0 0.659773 0.916582 0.482141 15 1 0 0.515460 0.483102 1.464744 16 1 0 1.010120 1.936568 0.615661 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0076593 1.9302405 1.6595337 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16859 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04992 -0.97708 -0.86553 Alpha occ. eigenvalues -- -0.76629 -0.74786 -0.65284 -0.63721 -0.60047 Alpha occ. eigenvalues -- -0.59747 -0.54802 -0.52248 -0.50763 -0.47398 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18420 0.19630 0.29152 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35805 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38114 0.38941 0.43550 0.50525 0.52537 Alpha virt. eigenvalues -- 0.59831 0.60599 0.86680 0.87426 0.94277 Alpha virt. eigenvalues -- 0.95011 0.96972 1.01303 1.02698 1.04077 Alpha virt. eigenvalues -- 1.08677 1.10365 1.11574 1.11995 1.14073 Alpha virt. eigenvalues -- 1.17225 1.19477 1.29578 1.31550 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38376 1.40009 1.40318 1.43621 Alpha virt. eigenvalues -- 1.44691 1.53733 1.59663 1.63879 1.66032 Alpha virt. eigenvalues -- 1.73919 1.77064 2.01321 2.08152 2.33008 Alpha virt. eigenvalues -- 2.48417 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195704 0.399786 0.396775 0.544592 -0.038975 0.000198 2 H 0.399786 0.472574 -0.021983 -0.054814 0.002189 -0.000001 3 H 0.396775 -0.021983 0.467845 -0.051760 -0.001940 0.000001 4 C 0.544592 -0.054814 -0.051760 5.290696 0.394975 -0.000168 5 H -0.038975 0.002189 -0.001940 0.394975 0.441879 0.004262 6 C 0.000198 -0.000001 0.000001 -0.000168 0.004262 5.288894 7 H 0.000000 0.000000 0.000000 0.000154 0.000078 0.397757 8 C 0.000054 0.000000 0.000000 0.000108 0.001679 0.541950 9 H 0.000004 0.000000 0.000000 0.000067 0.000050 -0.054384 10 H 0.000000 0.000000 0.000000 0.000002 0.000035 -0.051577 11 C -0.080328 -0.001839 0.002670 0.265651 -0.039535 -0.091500 12 H 0.001974 0.002396 0.000058 -0.050615 0.002173 0.003526 13 H 0.000659 0.000083 -0.000066 -0.048357 -0.000046 -0.001457 14 C 0.000542 0.000012 -0.000070 -0.090473 -0.001730 0.270191 15 H 0.000861 0.000046 -0.000011 -0.000315 0.000339 -0.048842 16 H -0.000026 -0.000001 0.000001 0.004085 0.000021 -0.048677 7 8 9 10 11 12 1 C 0.000000 0.000054 0.000004 0.000000 -0.080328 0.001974 2 H 0.000000 0.000000 0.000000 0.000000 -0.001839 0.002396 3 H 0.000000 0.000000 0.000000 0.000000 0.002670 0.000058 4 C 0.000154 0.000108 0.000067 0.000002 0.265651 -0.050615 5 H 0.000078 0.001679 0.000050 0.000035 -0.039535 0.002173 6 C 0.397757 0.541950 -0.054384 -0.051577 -0.091500 0.003526 7 H 0.460389 -0.041059 0.002299 -0.002095 0.000038 -0.000037 8 C -0.041059 5.195684 0.399410 0.395993 0.000613 -0.000048 9 H 0.002299 0.399410 0.464947 -0.021364 0.000001 0.000000 10 H -0.002095 0.395993 -0.021364 0.466333 -0.000071 0.000001 11 C 0.000038 0.000613 0.000001 -0.000071 5.462629 0.393958 12 H -0.000037 -0.000048 0.000000 0.000001 0.393958 0.491679 13 H 0.001978 0.000181 0.000006 0.000000 0.383751 -0.023286 14 C -0.040622 -0.078901 -0.001787 0.002579 0.248852 -0.037507 15 H 0.002208 0.001849 0.002247 0.000054 -0.041346 -0.000743 16 H -0.000655 0.001063 0.000055 -0.000063 -0.044834 -0.002193 13 14 15 16 1 C 0.000659 0.000542 0.000861 -0.000026 2 H 0.000083 0.000012 0.000046 -0.000001 3 H -0.000066 -0.000070 -0.000011 0.000001 4 C -0.048357 -0.090473 -0.000315 0.004085 5 H -0.000046 -0.001730 0.000339 0.000021 6 C -0.001457 0.270191 -0.048842 -0.048677 7 H 0.001978 -0.040622 0.002208 -0.000655 8 C 0.000181 -0.078901 0.001849 0.001063 9 H 0.000006 -0.001787 0.002247 0.000055 10 H 0.000000 0.002579 0.000054 -0.000063 11 C 0.383751 0.248852 -0.041346 -0.044834 12 H -0.023286 -0.037507 -0.000743 -0.002193 13 H 0.514224 -0.048712 0.003157 -0.000456 14 C -0.048712 5.455930 0.388731 0.386852 15 H 0.003157 0.388731 0.489400 -0.021918 16 H -0.000456 0.386852 -0.021918 0.503812 Mulliken atomic charges: 1 1 C -0.421820 2 H 0.201553 3 H 0.208481 4 C -0.203829 5 H 0.234546 6 C -0.210173 7 H 0.219567 8 C -0.418578 9 H 0.208450 10 H 0.210173 11 C -0.458708 12 H 0.218666 13 H 0.218342 14 C -0.453887 15 H 0.224282 16 H 0.222936 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011786 4 C 0.030717 6 C 0.009394 8 C 0.000045 11 C -0.021700 14 C -0.006669 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 772.0379 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1586 Y= 0.2968 Z= -0.0519 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0493 YY= -37.4357 ZZ= -39.2213 XY= -0.8902 XZ= -2.1012 YZ= -0.1643 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1472 YY= 1.4664 ZZ= -0.3192 XY= -0.8902 XZ= -2.1012 YZ= -0.1643 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7701 YYY= -0.4755 ZZZ= -0.0854 XYY= -0.1284 XXY= -4.9216 XXZ= 1.0442 XZZ= 4.0101 YZZ= 0.8168 YYZ= 0.1325 XYZ= -1.8070 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8239 YYYY= -212.9114 ZZZZ= -89.9800 XXXY= -11.2069 XXXZ= -30.2854 YYYX= 2.7986 YYYZ= 1.4211 ZZZX= -2.5780 ZZZY= -2.9728 XXYY= -148.5287 XXZZ= -145.8821 YYZZ= -50.9613 XXYZ= 1.3009 YYXZ= 0.0164 ZZXY= -3.3540 N-N= 2.176631445411D+02 E-N=-9.735428420588D+02 KE= 2.312808113107D+02 B after Tr= -3.105555 2.312667 -0.045277 Rot= -0.573443 0.024648 -0.027155 0.818424 Ang= 249.98 deg. Final structure in terms of initial Z-matrix: C H,1,B1 H,1,B2,2,A1 C,1,B3,3,A2,2,D1,0 H,4,B4,1,A3,3,D2,0 C,4,B5,1,A4,3,D3,0 H,6,B6,4,A5,1,D4,0 C,6,B7,4,A6,1,D5,0 H,8,B8,6,A7,4,D6,0 H,8,B9,6,A8,4,D7,0 C,4,B10,1,A9,6,D8,0 H,11,B11,4,A10,1,D9,0 H,11,B12,4,A11,1,D10,0 C,6,B13,4,A12,1,D11,0 H,14,B14,6,A13,4,D12,0 H,14,B15,6,A14,4,D13,0 Variables: B1=1.07481494 B2=1.07348225 B3=1.31632486 B4=1.07506429 B5=3.09674867 B6=1.07723896 B7=1.31648627 B8=1.07445722 B9=1.07345359 B10=1.50846081 B11=1.08436427 B12=1.08717527 B13=1.50931237 B14=1.08362396 B15=1.08671097 A1=116.25252484 A2=121.78428085 A3=119.90814818 A4=157.00139183 A5=107.05599013 A6=106.85158478 A7=121.77659521 A8=121.84325061 A9=124.53969568 A10=109.74260128 A11=109.73171024 A12=54.39837468 A13=110.28552171 A14=109.06977481 D1=-179.92449137 D2=-0.40831776 D3=-100.05052954 D4=-167.87013121 D5=62.78472628 D6=-58.30878961 D7=121.86020345 D8=-79.40339843 D9=-0.56312407 D10=-118.51336673 D11=-58.59637171 D12=90.74169351 D13=-150.95963513 1\1\GINC-CX1-7-36-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\16-Mar-2010\0\\# opt hf/3-21g geom=connectivity\\Boat IRC Approach 1\\0,1\C,-0.07228501 03,-0.8816128381,0.0679109789\H,-0.5216517774,-1.7247074692,0.56034179 41\H,0.9957515837,-0.9068627088,-0.0370862081\C,-0.7896931224,0.125631 2535,-0.3831944252\H,-0.3051870654,0.954945521,-0.8661591864\C,-2.4029 360038,2.7652034686,-0.241920741\H,-2.9173750804,2.8718099554,-1.18236 28035\C,-1.5673844222,3.7024349397,0.1537897784\H,-1.0365132255,3.6306 928823,1.0851796944\H,-1.3814178034,4.5806733368,-0.4347816642\C,-2.28 93524082,0.2308102275,-0.2590436391\H,-2.67768574,-0.6474121516,0.2447 108128\H,-2.7380258021,0.2658611261,-1.2486969606\C,-2.7147447093,1.50 28011507,0.5243295704\H,-2.2141386337,1.5132887653,1.4853313665\H,-3.7 849725441,1.4530426347,0.706200957\\Version=EM64L-G09RevA.02\State=1-A \HF=-231.6926612\RMSD=7.374e-09\RMSF=1.620e-05\Dipole=-0.1323018,0.015 5535,-0.0141688\Quadrupole=0.4405913,-0.1001128,-0.3404785,1.071283,0. 6697768,-1.457197\PG=C01 [X(C6H10)]\\@ THERE IS AN OLD, OLD RECIPE IN MAINE FOR STEWING COOT. PLACE THE BIRD IN A KETTLE OF WATER WITH A RED BUILDING BRICK FREE OF MORTAR AND BLEMISHES. PARBOIL THE COOT AND BRICK TOGETHER FOR THREE HOURS. POUR OFF THE WATER, REFILL THE KETTLE, AND AGAIN PARBOIL FOR THREE HOURS. ONCE AGAIN POUR OFF THE WATER, FOR THE LAST TIME ADD FRESH WATER, AND LET THE COOT AND BRICK SIMMER TOGETHER OVERNIGHT. IN THE MORNING, THROW AWAY THE COOT AND EAT THE BRICK. Job cpu time: 0 days 0 hours 2 minutes 1.4 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 16 11:23:17 2010.