Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_c01/g09/l1.exe /home/scan-user-1/run/70497/Gau-26229.inp -scrdir=/home/scan-user-1/run/70497/ Entering Link 1 = /apps/gaussian/g09_c01/g09/l1.exe PID= 26230. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2011, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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 C.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2010. ****************************************** Gaussian 09: EM64L-G09RevC.01 23-Sep-2011 28-Jan-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.3712735.cx1b/rwf --------------------------------------- # opt hf/3-21g nosymm geom=connectivity --------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,15=1,17=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; 7/30=1/1,2,3,16; 1/18=20,19=15/3(2); 2/9=110,15=1/2; 99//99; 2/9=110,15=1/2; 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; 7/30=1/1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110,15=1/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ---------------------------- hexadinene optimisationation ---------------------------- Charge = 0 Multiplicity = 1 Symbolic Z-Matrix: C -2.30415 -0.25346 0. H -1.94747 0.25094 -0.87365 H -3.37415 -0.25344 0. C -1.79081 0.4725 1.2574 H -2.14907 -0.03077 2.13105 H -0.72081 0.47079 1.25838 C -2.30182 1.92524 1.256 H -3.37182 1.92695 1.25464 H -1.94324 2.42862 0.38254 C -1.78892 2.65104 2.51367 H -0.71892 2.64926 2.51507 H -2.14757 2.14772 3.38714 C -2.29984 4.10382 2.51221 H -2.91327 4.45245 1.7078 C -1.79083 -1.70539 0. H -1.17493 -2.05315 0.80289 H -2.07426 4.68635 3.21675 H -2.01711 -2.28816 -0.70412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,15) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(7,10) 1.54 estimate D2E/DX2 ! ! R11 R(10,11) 1.07 estimate D2E/DX2 ! ! R12 R(10,12) 1.07 estimate D2E/DX2 ! ! R13 R(10,13) 1.54 estimate D2E/DX2 ! ! R14 R(13,14) 1.07 estimate D2E/DX2 ! ! R15 R(13,17) 0.9416 estimate D2E/DX2 ! ! R16 R(15,16) 1.07 estimate D2E/DX2 ! ! R17 R(15,18) 0.9416 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4713 estimate D2E/DX2 ! ! A3 A(2,1,15) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,15) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,15) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4713 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 109.4712 estimate D2E/DX2 ! ! A14 A(4,7,9) 109.4712 estimate D2E/DX2 ! ! A15 A(4,7,10) 109.4712 estimate D2E/DX2 ! ! A16 A(8,7,9) 109.4712 estimate D2E/DX2 ! ! A17 A(8,7,10) 109.4713 estimate D2E/DX2 ! ! A18 A(9,7,10) 109.4712 estimate D2E/DX2 ! ! A19 A(7,10,11) 109.4712 estimate D2E/DX2 ! ! A20 A(7,10,12) 109.4712 estimate D2E/DX2 ! ! A21 A(7,10,13) 109.4712 estimate D2E/DX2 ! ! A22 A(11,10,12) 109.4712 estimate D2E/DX2 ! ! A23 A(11,10,13) 109.4713 estimate D2E/DX2 ! ! A24 A(12,10,13) 109.4712 estimate D2E/DX2 ! ! A25 A(10,13,14) 119.8865 estimate D2E/DX2 ! ! A26 A(10,13,17) 120.2269 estimate D2E/DX2 ! ! A27 A(14,13,17) 119.8865 estimate D2E/DX2 ! ! A28 A(1,15,16) 119.8865 estimate D2E/DX2 ! ! A29 A(1,15,18) 120.2269 estimate D2E/DX2 ! ! A30 A(16,15,18) 119.8865 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 179.8889 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -60.1111 estimate D2E/DX2 ! ! D3 D(2,1,4,7) 59.8889 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 59.8889 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 179.8889 estimate D2E/DX2 ! ! D6 D(3,1,4,7) -60.1111 estimate D2E/DX2 ! ! D7 D(15,1,4,5) -60.1111 estimate D2E/DX2 ! ! D8 D(15,1,4,6) 59.8889 estimate D2E/DX2 ! ! D9 D(15,1,4,7) 179.8889 estimate D2E/DX2 ! ! D10 D(2,1,15,16) 119.9351 estimate D2E/DX2 ! ! D11 D(2,1,15,18) -60.0649 estimate D2E/DX2 ! ! D12 D(3,1,15,16) -120.0649 estimate D2E/DX2 ! ! D13 D(3,1,15,18) 59.9351 estimate D2E/DX2 ! ! D14 D(4,1,15,16) -0.0649 estimate D2E/DX2 ! ! D15 D(4,1,15,18) 179.9351 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 59.9786 estimate D2E/DX2 ! ! D17 D(1,4,7,9) -60.0214 estimate D2E/DX2 ! ! D18 D(1,4,7,10) 179.9786 estimate D2E/DX2 ! ! D19 D(5,4,7,8) -60.0214 estimate D2E/DX2 ! ! D20 D(5,4,7,9) 179.9787 estimate D2E/DX2 ! ! D21 D(5,4,7,10) 59.9787 estimate D2E/DX2 ! ! D22 D(6,4,7,8) 179.9786 estimate D2E/DX2 ! ! D23 D(6,4,7,9) 59.9786 estimate D2E/DX2 ! ! D24 D(6,4,7,10) -60.0214 estimate D2E/DX2 ! ! D25 D(4,7,10,11) 59.9953 estimate D2E/DX2 ! ! D26 D(4,7,10,12) -60.0047 estimate D2E/DX2 ! ! D27 D(4,7,10,13) 179.9953 estimate D2E/DX2 ! ! D28 D(8,7,10,11) 179.9952 estimate D2E/DX2 ! ! D29 D(8,7,10,12) 59.9952 estimate D2E/DX2 ! ! D30 D(8,7,10,13) -60.0047 estimate D2E/DX2 ! ! D31 D(9,7,10,11) -60.0047 estimate D2E/DX2 ! ! D32 D(9,7,10,12) 179.9953 estimate D2E/DX2 ! ! D33 D(9,7,10,13) 59.9953 estimate D2E/DX2 ! ! D34 D(7,10,13,14) 0.0009 estimate D2E/DX2 ! ! D35 D(7,10,13,17) -179.9991 estimate D2E/DX2 ! ! D36 D(11,10,13,14) 120.0009 estimate D2E/DX2 ! ! D37 D(11,10,13,17) -59.9991 estimate D2E/DX2 ! ! D38 D(12,10,13,14) -119.9991 estimate D2E/DX2 ! ! D39 D(12,10,13,17) 60.0009 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 96 maximum allowed number of steps= 108. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304147 -0.253456 0.000000 2 1 0 -1.947475 0.250942 -0.873652 3 1 0 -3.374147 -0.253443 0.000000 4 6 0 -1.790805 0.472500 1.257405 5 1 0 -2.149074 -0.030768 2.131055 6 1 0 -0.720807 0.470793 1.258384 7 6 0 -2.301821 1.925243 1.255998 8 1 0 -3.371819 1.926949 1.254643 9 1 0 -1.943245 2.428619 0.382536 10 6 0 -1.788921 2.651044 2.513673 11 1 0 -0.718923 2.649264 2.515069 12 1 0 -2.147565 2.147716 3.387135 13 6 0 -2.299839 4.103821 2.512206 14 1 0 -2.913268 4.452450 1.707805 15 6 0 -1.790832 -1.705388 0.000000 16 1 0 -1.174933 -2.053147 0.802890 17 1 0 -2.074263 4.686349 3.216753 18 1 0 -2.017107 -2.288164 -0.704118 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468154 1.070000 0.000000 6 H 2.148263 2.469539 3.024610 1.070000 1.747303 7 C 2.514809 2.732078 2.733878 1.540000 2.148263 8 H 2.732804 3.060620 2.515600 2.148263 2.468979 9 H 2.733150 2.514021 3.063866 2.148263 3.024611 10 C 3.875581 4.154467 4.155423 2.514809 2.732805 11 H 4.155033 4.329517 4.669207 2.732939 3.061923 12 H 4.154856 4.668200 4.329290 2.733016 2.514664 13 C 5.029618 5.141290 5.143060 3.875581 4.154856 14 H 5.043132 5.024872 5.027368 4.159661 4.567535 15 C 1.540000 2.148263 2.148263 2.514809 2.733877 16 H 2.271265 2.952361 2.952983 2.639086 2.608254 17 H 5.899324 6.034926 6.036452 4.655741 4.841026 18 H 2.172144 2.545712 2.545080 3.394120 3.626494 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 3.024610 1.070000 0.000000 9 H 2.468713 1.070000 1.747303 0.000000 10 C 2.733150 1.540000 2.148263 2.148263 0.000000 11 H 2.514955 2.148263 3.024610 2.468875 1.070000 12 H 3.062563 2.148263 2.468817 3.024610 1.070000 13 C 4.155033 2.514809 2.733016 2.732939 1.540000 14 H 4.567543 2.639086 2.606488 2.606372 2.271265 15 C 2.732078 3.875580 4.155421 4.154465 5.029618 16 H 2.604607 4.159659 4.568539 4.566533 5.043131 17 H 4.841277 3.394121 3.625992 3.625921 2.172144 18 H 3.625418 4.655740 4.841401 4.840900 5.899324 11 12 13 14 15 11 H 0.000000 12 H 1.747303 0.000000 13 C 2.148263 2.148263 0.000000 14 H 2.952677 2.952668 1.070000 0.000000 15 C 5.141747 5.142602 6.349581 6.488099 0.000000 16 H 5.025154 5.027085 6.488098 6.794370 1.070000 17 H 2.545392 2.545400 0.941600 1.742287 7.161155 18 H 6.035449 6.035926 7.161156 7.215009 0.941600 16 17 18 16 H 0.000000 17 H 7.215008 0.000000 18 H 1.742287 8.001271 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 15.5594035 1.2428257 1.1840850 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 228.2184751756 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.549431230 A.U. after 11 cycles Convg = 0.7952D-08 -V/T = 1.9989 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.16544 -11.16528 -11.16280 -11.16278 -11.15306 Alpha occ. eigenvalues -- -11.15286 -1.09191 -1.03242 -0.94790 -0.86463 Alpha occ. eigenvalues -- -0.80516 -0.79988 -0.65960 -0.63185 -0.60982 Alpha occ. eigenvalues -- -0.59391 -0.54980 -0.54382 -0.51712 -0.49936 Alpha occ. eigenvalues -- -0.47615 -0.46997 -0.43459 -0.12826 Alpha virt. eigenvalues -- -0.04278 0.26708 0.30289 0.30580 0.30696 Alpha virt. eigenvalues -- 0.32037 0.35949 0.36130 0.37303 0.38515 Alpha virt. eigenvalues -- 0.39426 0.39803 0.40410 0.41679 0.43799 Alpha virt. eigenvalues -- 0.47657 0.49634 0.50190 0.87650 0.91111 Alpha virt. eigenvalues -- 0.94449 0.94779 0.97558 0.97831 0.99985 Alpha virt. eigenvalues -- 1.03421 1.03509 1.07792 1.08050 1.08066 Alpha virt. eigenvalues -- 1.18018 1.19809 1.21914 1.24042 1.29321 Alpha virt. eigenvalues -- 1.31042 1.36381 1.40896 1.41555 1.41721 Alpha virt. eigenvalues -- 1.44247 1.45796 1.46107 1.48978 1.50557 Alpha virt. eigenvalues -- 1.51170 1.62779 1.66544 1.81952 1.86523 Alpha virt. eigenvalues -- 2.03545 2.25554 2.40302 2.74395 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.420010 0.372294 0.372283 0.248996 -0.045432 -0.045460 2 H 0.372294 0.521057 -0.032601 -0.041236 0.003724 -0.003223 3 H 0.372283 -0.032601 0.521001 -0.041158 -0.003237 0.003725 4 C 0.248996 -0.041236 -0.041158 5.485963 0.384319 0.384337 5 H -0.045432 0.003724 -0.003237 0.384319 0.515043 -0.027219 6 H -0.045460 -0.003223 0.003725 0.384337 -0.027219 0.515101 7 C -0.082652 -0.002294 -0.002297 0.244179 -0.044326 -0.044343 8 H -0.000875 -0.000701 0.004477 -0.044321 -0.002696 0.003571 9 H -0.000874 0.004495 -0.000695 -0.044349 0.003569 -0.002701 10 C 0.004519 -0.000048 -0.000049 -0.082653 -0.000874 -0.000875 11 H -0.000048 -0.000068 0.000026 -0.002293 -0.000697 0.004487 12 H -0.000048 0.000026 -0.000068 -0.002298 0.004484 -0.000698 13 C -0.000085 0.000013 0.000012 0.004793 -0.000159 -0.000160 14 H -0.000001 0.000000 0.000000 0.000023 0.000002 0.000002 15 C 0.317411 -0.051715 -0.051681 -0.085887 0.001566 0.001542 16 H -0.039264 0.001757 0.001758 -0.003597 0.001125 0.001135 17 H 0.000000 0.000000 0.000000 -0.000066 0.000000 0.000000 18 H -0.043508 -0.000027 -0.000028 0.002807 0.000016 0.000017 7 8 9 10 11 12 1 C -0.082652 -0.000875 -0.000874 0.004519 -0.000048 -0.000048 2 H -0.002294 -0.000701 0.004495 -0.000048 -0.000068 0.000026 3 H -0.002297 0.004477 -0.000695 -0.000049 0.000026 -0.000068 4 C 0.244179 -0.044321 -0.044349 -0.082653 -0.002293 -0.002298 5 H -0.044326 -0.002696 0.003569 -0.000874 -0.000697 0.004484 6 H -0.044343 0.003571 -0.002701 -0.000875 0.004487 -0.000698 7 C 5.485962 0.384317 0.384339 0.248996 -0.041194 -0.041199 8 H 0.384317 0.515088 -0.027219 -0.045452 0.003725 -0.003231 9 H 0.384339 -0.027219 0.515057 -0.045440 -0.003229 0.003724 10 C 0.248996 -0.045452 -0.045440 5.420010 0.372280 0.372296 11 H -0.041194 0.003725 -0.003229 0.372280 0.521045 -0.032601 12 H -0.041199 -0.003231 0.003724 0.372296 -0.032601 0.521014 13 C -0.085887 0.001555 0.001553 0.317411 -0.051707 -0.051689 14 H -0.003597 0.001130 0.001130 -0.039264 0.001757 0.001757 15 C 0.004793 -0.000159 -0.000160 -0.000085 0.000012 0.000013 16 H 0.000023 0.000002 0.000002 -0.000001 0.000000 0.000000 17 H 0.002807 0.000017 0.000017 -0.043508 -0.000027 -0.000028 18 H -0.000066 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C -0.000085 -0.000001 0.317411 -0.039264 0.000000 -0.043508 2 H 0.000013 0.000000 -0.051715 0.001757 0.000000 -0.000027 3 H 0.000012 0.000000 -0.051681 0.001758 0.000000 -0.000028 4 C 0.004793 0.000023 -0.085887 -0.003597 -0.000066 0.002807 5 H -0.000159 0.000002 0.001566 0.001125 0.000000 0.000016 6 H -0.000160 0.000002 0.001542 0.001135 0.000000 0.000017 7 C -0.085887 -0.003597 0.004793 0.000023 0.002807 -0.000066 8 H 0.001555 0.001130 -0.000159 0.000002 0.000017 0.000000 9 H 0.001553 0.001130 -0.000160 0.000002 0.000017 0.000000 10 C 0.317411 -0.039264 -0.000085 -0.000001 -0.043508 0.000000 11 H -0.051707 0.001757 0.000012 0.000000 -0.000027 0.000000 12 H -0.051689 0.001757 0.000013 0.000000 -0.000028 0.000000 13 C 5.510832 0.386735 0.000000 0.000000 0.394747 0.000000 14 H 0.386735 0.465839 0.000000 0.000000 -0.025589 0.000000 15 C 0.000000 0.000000 5.510833 0.386735 0.000000 0.394747 16 H 0.000000 0.000000 0.386735 0.465839 0.000000 -0.025589 17 H 0.394747 -0.025589 0.000000 0.000000 0.447553 0.000000 18 H 0.000000 0.000000 0.394747 -0.025589 0.000000 0.447553 Mulliken atomic charges: 1 1 C -0.477265 2 H 0.228548 3 H 0.228533 4 C -0.407560 5 H 0.210795 6 H 0.210762 7 C -0.407561 8 H 0.210774 9 H 0.210783 10 C -0.477264 11 H 0.228533 12 H 0.228547 13 C -0.427964 14 H 0.210076 15 C -0.427964 16 H 0.210077 17 H 0.224076 18 H 0.224076 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020184 4 C 0.013996 7 C 0.013996 10 C -0.020184 13 C 0.006189 15 C 0.006188 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 2251.7294 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0005 Y= -0.0002 Z= 0.0003 Tot= 0.0007 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.1382 YY= -42.0389 ZZ= -40.0332 XY= -0.1626 XZ= 1.3020 YZ= -0.2889 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0681 YY= -0.9688 ZZ= 1.0369 XY= -0.1626 XZ= 1.3020 YZ= -0.2889 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 252.5216 YYY= -151.1995 ZZZ= -150.9004 XYY= 85.6259 XXY= -48.6777 XXZ= -57.0224 XZZ= 85.1772 YZZ= -48.7172 YYZ= -53.5273 XYZ= 1.9467 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1121.9619 YYYY= -1352.2728 ZZZZ= -708.7144 XXXY= 331.3787 XXXZ= 334.0338 YYYX= 319.0433 YYYZ= -402.1753 ZZZX= 314.2990 ZZZY= -399.0772 XXYY= -421.6734 XXZZ= -322.1178 YYZZ= -336.0091 XXYZ= -149.5286 YYXZ= 119.7732 ZZXY= 121.3013 N-N= 2.282184751756D+02 E-N=-9.971156284359D+02 KE= 2.328166018695D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.032793966 -0.047122290 0.026389099 2 1 0.000482843 0.009237769 -0.013974678 3 1 -0.015906064 0.003440355 -0.003940845 4 6 -0.017486109 0.013320855 -0.020925916 5 1 -0.002047707 -0.005333208 0.008380668 6 1 0.010035719 -0.001074060 0.000997468 7 6 0.017455944 -0.013331555 0.020944357 8 1 -0.010036749 0.001084587 -0.000999891 9 1 0.002054300 0.005324734 -0.008381569 10 6 -0.032688030 0.047159531 -0.026453950 11 1 0.015905561 -0.003462563 0.003957511 12 1 -0.000507071 -0.009224209 0.013973120 13 6 -0.022080498 -0.114763773 -0.102182181 14 1 -0.000311899 -0.000585677 -0.000849612 15 6 0.022135422 0.114783262 0.102148463 16 1 0.000317830 0.000587750 0.000846004 17 1 0.034451945 0.092603395 0.109710249 18 1 -0.034569402 -0.092644903 -0.109638296 ------------------------------------------------------------------- Cartesian Forces: Max 0.114783262 RMS 0.043707665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.147633525 RMS 0.023430091 Search for a local minimum. Step number 1 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.03840 0.03840 0.04356 Eigenvalues --- 0.04356 0.04896 0.04896 0.05410 0.05410 Eigenvalues --- 0.07655 0.07655 0.08669 0.08669 0.11701 Eigenvalues --- 0.11701 0.12376 0.12376 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.21948 0.21948 0.21983 Eigenvalues --- 0.21983 0.28519 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.59627 0.59627 RFO step: Lambda=-7.54689712D-02 EMin= 2.36824020D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.851 Iteration 1 RMS(Cart)= 0.03947767 RMS(Int)= 0.00024505 Iteration 2 RMS(Cart)= 0.00051246 RMS(Int)= 0.00006499 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00006499 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01593 0.00000 0.03028 0.03028 2.05229 R2 2.02201 0.01591 0.00000 0.03024 0.03024 2.05225 R3 2.91018 0.00228 0.00000 0.00538 0.00538 2.91556 R4 2.91018 -0.02547 0.00000 -0.06012 -0.06012 2.85006 R5 2.02201 0.01004 0.00000 0.01908 0.01908 2.04109 R6 2.02201 0.01004 0.00000 0.01909 0.01909 2.04109 R7 2.91018 0.00312 0.00000 0.00735 0.00735 2.91753 R8 2.02201 0.01004 0.00000 0.01909 0.01909 2.04110 R9 2.02201 0.01004 0.00000 0.01908 0.01908 2.04109 R10 2.91018 0.00228 0.00000 0.00538 0.00538 2.91556 R11 2.02201 0.01592 0.00000 0.03026 0.03026 2.05227 R12 2.02201 0.01592 0.00000 0.03026 0.03026 2.05227 R13 2.91018 -0.02547 0.00000 -0.06012 -0.06012 2.85006 R14 2.02201 0.00063 0.00000 0.00119 0.00119 2.02320 R15 1.77937 0.14763 0.00000 0.18712 0.18712 1.96649 R16 2.02201 0.00063 0.00000 0.00119 0.00119 2.02320 R17 1.77937 0.14763 0.00000 0.18712 0.18712 1.96649 A1 1.91063 -0.00142 0.00000 -0.01940 -0.01954 1.89109 A2 1.91063 -0.00289 0.00000 -0.00715 -0.00735 1.90328 A3 1.91063 -0.00246 0.00000 -0.00293 -0.00302 1.90761 A4 1.91063 -0.00288 0.00000 -0.00714 -0.00733 1.90330 A5 1.91063 -0.00246 0.00000 -0.00296 -0.00306 1.90757 A6 1.91063 0.01211 0.00000 0.03958 0.03943 1.95007 A7 1.91063 -0.00335 0.00000 -0.00903 -0.00909 1.90154 A8 1.91063 -0.00334 0.00000 -0.00902 -0.00909 1.90154 A9 1.91063 0.01139 0.00000 0.03519 0.03518 1.94581 A10 1.91063 0.00105 0.00000 -0.00438 -0.00451 1.90613 A11 1.91063 -0.00287 0.00000 -0.00637 -0.00638 1.90426 A12 1.91063 -0.00288 0.00000 -0.00639 -0.00640 1.90423 A13 1.91063 -0.00287 0.00000 -0.00637 -0.00638 1.90425 A14 1.91063 -0.00287 0.00000 -0.00639 -0.00640 1.90423 A15 1.91063 0.01139 0.00000 0.03519 0.03518 1.94581 A16 1.91063 0.00105 0.00000 -0.00438 -0.00451 1.90613 A17 1.91063 -0.00335 0.00000 -0.00902 -0.00909 1.90154 A18 1.91063 -0.00335 0.00000 -0.00903 -0.00910 1.90154 A19 1.91063 -0.00288 0.00000 -0.00713 -0.00732 1.90331 A20 1.91063 -0.00289 0.00000 -0.00717 -0.00736 1.90327 A21 1.91063 0.01211 0.00000 0.03958 0.03943 1.95007 A22 1.91063 -0.00142 0.00000 -0.01940 -0.01954 1.89109 A23 1.91063 -0.00246 0.00000 -0.00294 -0.00303 1.90760 A24 1.91063 -0.00246 0.00000 -0.00295 -0.00305 1.90758 A25 2.09241 -0.00221 0.00000 -0.00800 -0.00800 2.08441 A26 2.09836 0.00265 0.00000 0.00959 0.00959 2.10795 A27 2.09241 -0.00044 0.00000 -0.00159 -0.00159 2.09083 A28 2.09241 -0.00221 0.00000 -0.00800 -0.00800 2.08441 A29 2.09836 0.00265 0.00000 0.00959 0.00959 2.10795 A30 2.09241 -0.00044 0.00000 -0.00159 -0.00159 2.09083 D1 3.13965 -0.00122 0.00000 -0.00800 -0.00801 3.13165 D2 -1.04914 -0.00404 0.00000 -0.02442 -0.02436 -1.07350 D3 1.04526 -0.00263 0.00000 -0.01623 -0.01620 1.02906 D4 1.04526 0.00405 0.00000 0.02451 0.02445 1.06971 D5 3.13965 0.00123 0.00000 0.00809 0.00810 -3.13543 D6 -1.04914 0.00264 0.00000 0.01629 0.01626 -1.03288 D7 -1.04914 0.00142 0.00000 0.00827 0.00824 -1.04090 D8 1.04526 -0.00140 0.00000 -0.00814 -0.00811 1.03715 D9 3.13965 0.00000 0.00000 0.00005 0.00005 3.13970 D10 2.09326 0.00237 0.00000 0.01365 0.01370 2.10696 D11 -1.04833 0.00237 0.00000 0.01365 0.01369 -1.03464 D12 -2.09553 -0.00238 0.00000 -0.01372 -0.01376 -2.10929 D13 1.04606 -0.00238 0.00000 -0.01372 -0.01376 1.03230 D14 -0.00113 0.00000 0.00000 -0.00003 -0.00003 -0.00117 D15 3.14046 0.00000 0.00000 -0.00004 -0.00004 3.14042 D16 1.04682 -0.00112 0.00000 -0.00657 -0.00657 1.04026 D17 -1.04757 0.00112 0.00000 0.00661 0.00661 -1.04096 D18 3.14122 0.00000 0.00000 0.00003 0.00003 3.14125 D19 -1.04757 -0.00224 0.00000 -0.01316 -0.01316 -1.06073 D20 3.14122 0.00000 0.00000 0.00002 0.00002 3.14124 D21 1.04683 -0.00112 0.00000 -0.00656 -0.00656 1.04026 D22 3.14122 0.00000 0.00000 0.00002 0.00002 3.14124 D23 1.04682 0.00224 0.00000 0.01319 0.01320 1.06002 D24 -1.04757 0.00112 0.00000 0.00662 0.00662 -1.04095 D25 1.04711 -0.00264 0.00000 -0.01627 -0.01624 1.03087 D26 -1.04728 0.00263 0.00000 0.01625 0.01622 -1.03106 D27 3.14151 0.00000 0.00000 0.00001 0.00001 3.14152 D28 3.14151 -0.00123 0.00000 -0.00805 -0.00805 3.13346 D29 1.04711 0.00404 0.00000 0.02447 0.02441 1.07152 D30 -1.04728 0.00141 0.00000 0.00823 0.00820 -1.03908 D31 -1.04728 -0.00404 0.00000 -0.02446 -0.02440 -1.07168 D32 3.14151 0.00123 0.00000 0.00805 0.00805 -3.13362 D33 1.04711 -0.00141 0.00000 -0.00818 -0.00815 1.03896 D34 0.00002 0.00000 0.00000 -0.00003 -0.00003 -0.00001 D35 -3.14158 -0.00001 0.00000 -0.00006 -0.00006 3.14155 D36 2.09441 0.00237 0.00000 0.01369 0.01373 2.10814 D37 -1.04718 0.00237 0.00000 0.01365 0.01369 -1.03349 D38 -2.09438 -0.00237 0.00000 -0.01368 -0.01372 -2.10810 D39 1.04721 -0.00238 0.00000 -0.01372 -0.01376 1.03345 Item Value Threshold Converged? Maximum Force 0.147634 0.000450 NO RMS Force 0.023430 0.000300 NO Maximum Displacement 0.155270 0.001800 NO RMS Displacement 0.039091 0.001200 NO Predicted change in Energy=-4.052214D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.285776 -0.293989 0.006588 2 1 0 -1.933769 0.217074 -0.884679 3 1 0 -3.371724 -0.291263 -0.004104 4 6 0 -1.792502 0.469854 1.253022 5 1 0 -2.151866 -0.034045 2.138210 6 1 0 -0.712418 0.471506 1.258744 7 6 0 -2.300080 1.927904 1.260354 8 1 0 -3.380164 1.926277 1.254269 9 1 0 -1.940407 2.431887 0.375341 10 6 0 -1.807205 2.691608 2.507032 11 1 0 -0.721267 2.687136 2.519160 12 1 0 -2.161208 2.181583 3.398089 13 6 0 -2.299925 4.116984 2.519707 14 1 0 -2.913871 4.468497 1.716116 15 6 0 -1.790814 -1.718576 -0.007459 16 1 0 -1.174378 -2.069211 0.794608 17 1 0 -2.050032 4.759849 3.298919 18 1 0 -2.041583 -2.361750 -0.786134 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086025 0.000000 3 H 1.086005 1.761117 0.000000 4 C 1.542846 2.157225 2.157223 0.000000 5 H 2.151585 3.041132 2.478654 1.080099 0.000000 6 H 2.151589 2.480060 3.041137 1.080101 1.760981 7 C 2.551264 2.768084 2.769834 1.543892 2.154494 8 H 2.771999 3.096535 2.549718 2.154493 2.476475 9 H 2.772302 2.548154 3.099708 2.154478 3.038625 10 C 3.923652 4.200362 4.201315 2.551264 2.772004 11 H 4.200931 4.376927 4.718331 2.768933 3.097832 12 H 4.200745 4.717322 4.376669 2.768984 2.548802 13 C 5.076677 5.189721 5.191437 3.894037 4.171151 14 H 5.098849 5.079304 5.081742 4.178645 4.586033 15 C 1.508188 2.129951 2.129909 2.525478 2.751708 16 H 2.237765 2.936627 2.937239 2.653125 2.627289 17 H 6.036249 6.176796 6.178233 4.759840 4.933461 18 H 2.227930 2.582957 2.582201 3.498311 3.739273 6 7 8 9 10 6 H 0.000000 7 C 2.154477 0.000000 8 H 3.038626 1.080102 0.000000 9 H 2.476177 1.080098 1.760981 0.000000 10 C 2.772297 1.542846 2.151591 2.151582 0.000000 11 H 2.549067 2.157238 3.041150 2.479399 1.086015 12 H 3.098411 2.157209 2.479314 3.041121 1.086014 13 C 4.171296 2.525478 2.750899 2.750838 1.508188 14 H 4.586014 2.653124 2.625569 2.625470 2.237765 15 C 2.750030 3.894036 4.171683 4.170761 5.076677 16 H 2.623752 4.178643 4.587015 4.585026 5.098849 17 H 4.933701 3.498311 3.738846 3.738815 2.227930 18 H 3.738388 4.759839 4.933784 4.933377 6.036249 11 12 13 14 15 11 H 0.000000 12 H 1.761117 0.000000 13 C 2.129936 2.129924 0.000000 14 H 2.936944 2.936922 1.070631 0.000000 15 C 5.190186 5.190971 6.379617 6.520110 0.000000 16 H 5.079589 5.081456 6.520109 6.827638 1.070631 17 H 2.582592 2.582567 1.040622 1.826573 7.278002 18 H 6.177334 6.177694 7.278002 7.326282 1.040622 16 17 18 16 H 0.000000 17 H 7.326282 0.000000 18 H 1.826573 8.210049 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 15.9464459 1.2188900 1.1649717 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 226.7116352862 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.586034275 A.U. after 12 cycles Convg = 0.2583D-08 -V/T = 2.0009 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.016313698 -0.024467990 0.012538607 2 1 -0.003287583 0.005410719 -0.005681896 3 1 -0.006081605 0.004425775 -0.003978234 4 6 -0.007848396 0.007124027 -0.008724441 5 1 0.000897729 -0.001913042 0.003076123 6 1 0.003110096 -0.001123568 0.001724791 7 6 0.007827594 -0.007131384 0.008737162 8 1 -0.003108037 0.001132412 -0.001723911 9 1 -0.000893592 0.001906441 -0.003080758 10 6 -0.016259333 0.024487060 -0.012571913 11 1 0.006074702 -0.004430026 0.003980812 12 1 0.003281148 -0.005411109 0.005687492 13 6 -0.000520493 -0.031953873 -0.019239618 14 1 -0.000454445 0.002339985 0.000599832 15 6 0.000514698 0.031951804 0.019243165 16 1 0.000461965 -0.002337314 -0.000604477 17 1 0.005556394 0.016494095 0.018602890 18 1 -0.005584541 -0.016504013 -0.018585628 ------------------------------------------------------------------- Cartesian Forces: Max 0.031953873 RMS 0.011270458 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.025453611 RMS 0.004866748 Search for a local minimum. Step number 2 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -3.66D-02 DEPred=-4.05D-02 R= 9.03D-01 SS= 1.41D+00 RLast= 3.10D-01 DXNew= 5.0454D-01 9.2922D-01 Trust test= 9.03D-01 RLast= 3.10D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.03641 0.03641 0.04079 Eigenvalues --- 0.04079 0.04844 0.04846 0.05310 0.05352 Eigenvalues --- 0.07984 0.07984 0.09031 0.09031 0.11958 Eigenvalues --- 0.11958 0.12649 0.12649 0.15983 0.16000 Eigenvalues --- 0.16000 0.16033 0.21984 0.21988 0.21990 Eigenvalues --- 0.22361 0.27525 0.28519 0.28519 0.28519 Eigenvalues --- 0.28624 0.36885 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37242 0.59627 0.66168 RFO step: Lambda=-6.05331929D-03 EMin= 2.36824019D-03 Quartic linear search produced a step of 0.37712. Iteration 1 RMS(Cart)= 0.02237501 RMS(Int)= 0.00083495 Iteration 2 RMS(Cart)= 0.00124207 RMS(Int)= 0.00042712 Iteration 3 RMS(Cart)= 0.00000070 RMS(Int)= 0.00042712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05229 0.00614 0.01142 0.01268 0.02410 2.07639 R2 2.05225 0.00613 0.01141 0.01265 0.02405 2.07630 R3 2.91556 -0.00236 0.00203 -0.01272 -0.01069 2.90487 R4 2.85006 -0.01390 -0.02267 -0.04800 -0.07067 2.77939 R5 2.04109 0.00311 0.00720 0.00524 0.01244 2.05353 R6 2.04109 0.00312 0.00720 0.00525 0.01245 2.05354 R7 2.91753 -0.00291 0.00277 -0.01589 -0.01312 2.90441 R8 2.04110 0.00312 0.00720 0.00524 0.01244 2.05354 R9 2.04109 0.00312 0.00720 0.00525 0.01244 2.05353 R10 2.91556 -0.00236 0.00203 -0.01272 -0.01069 2.90487 R11 2.05227 0.00614 0.01141 0.01266 0.02407 2.07635 R12 2.05227 0.00614 0.01141 0.01267 0.02408 2.07635 R13 2.85006 -0.01390 -0.02267 -0.04800 -0.07067 2.77939 R14 2.02320 0.00058 0.00045 0.00172 0.00217 2.02537 R15 1.96649 0.02545 0.07057 -0.00749 0.06307 2.02956 R16 2.02320 0.00058 0.00045 0.00172 0.00217 2.02537 R17 1.96649 0.02545 0.07057 -0.00749 0.06307 2.02956 A1 1.89109 -0.00290 -0.00737 -0.08128 -0.08912 1.80197 A2 1.90328 -0.00091 -0.00277 -0.00472 -0.00892 1.89437 A3 1.90761 0.00097 -0.00114 0.03058 0.02916 1.93677 A4 1.90330 -0.00090 -0.00277 -0.00469 -0.00888 1.89442 A5 1.90757 0.00097 -0.00115 0.03054 0.02911 1.93668 A6 1.95007 0.00259 0.01487 0.02577 0.03956 1.98962 A7 1.90154 -0.00007 -0.00343 0.00531 0.00170 1.90324 A8 1.90154 -0.00007 -0.00343 0.00528 0.00167 1.90322 A9 1.94581 0.00085 0.01327 0.00420 0.01728 1.96309 A10 1.90613 -0.00097 -0.00170 -0.03165 -0.03337 1.87276 A11 1.90426 0.00011 -0.00241 0.00797 0.00546 1.90972 A12 1.90423 0.00010 -0.00241 0.00791 0.00539 1.90962 A13 1.90425 0.00011 -0.00241 0.00796 0.00545 1.90970 A14 1.90423 0.00010 -0.00241 0.00792 0.00541 1.90964 A15 1.94581 0.00085 0.01327 0.00420 0.01728 1.96309 A16 1.90613 -0.00097 -0.00170 -0.03165 -0.03337 1.87276 A17 1.90154 -0.00007 -0.00343 0.00530 0.00169 1.90324 A18 1.90154 -0.00007 -0.00343 0.00529 0.00168 1.90322 A19 1.90331 -0.00090 -0.00276 -0.00466 -0.00885 1.89446 A20 1.90327 -0.00090 -0.00278 -0.00474 -0.00894 1.89433 A21 1.95007 0.00259 0.01487 0.02577 0.03956 1.98962 A22 1.89109 -0.00290 -0.00737 -0.08128 -0.08912 1.80197 A23 1.90760 0.00097 -0.00114 0.03060 0.02918 1.93678 A24 1.90758 0.00097 -0.00115 0.03052 0.02910 1.93668 A25 2.08441 0.00253 -0.00302 0.02261 0.01959 2.10400 A26 2.10795 -0.00023 0.00362 -0.00389 -0.00027 2.10767 A27 2.09083 -0.00230 -0.00060 -0.01872 -0.01932 2.07151 A28 2.08441 0.00253 -0.00302 0.02261 0.01959 2.10400 A29 2.10795 -0.00023 0.00362 -0.00389 -0.00027 2.10767 A30 2.09083 -0.00230 -0.00060 -0.01872 -0.01932 2.07151 D1 3.13165 -0.00164 -0.00302 -0.03483 -0.03754 3.09410 D2 -1.07350 -0.00289 -0.00919 -0.06687 -0.07575 -1.14924 D3 1.02906 -0.00226 -0.00611 -0.05090 -0.05670 0.97237 D4 1.06971 0.00290 0.00922 0.06851 0.07741 1.14712 D5 -3.13543 0.00165 0.00305 0.03646 0.03921 -3.09622 D6 -1.03288 0.00227 0.00613 0.05244 0.05826 -0.97461 D7 -1.04090 0.00063 0.00311 0.01685 0.01996 -1.02094 D8 1.03715 -0.00062 -0.00306 -0.01519 -0.01825 1.01890 D9 3.13970 0.00000 0.00002 0.00079 0.00080 3.14051 D10 2.10696 0.00118 0.00516 0.03062 0.03640 2.14336 D11 -1.03464 0.00118 0.00516 0.03066 0.03643 -0.99821 D12 -2.10929 -0.00119 -0.00519 -0.03193 -0.03773 -2.14702 D13 1.03230 -0.00119 -0.00519 -0.03190 -0.03770 0.99460 D14 -0.00117 0.00000 -0.00001 -0.00065 -0.00066 -0.00183 D15 3.14042 0.00000 -0.00001 -0.00062 -0.00063 3.13979 D16 1.04026 -0.00052 -0.00248 -0.01405 -0.01656 1.02369 D17 -1.04096 0.00053 0.00249 0.01493 0.01746 -1.02349 D18 3.14125 0.00000 0.00001 0.00046 0.00048 -3.14146 D19 -1.06073 -0.00105 -0.00496 -0.02857 -0.03362 -1.09435 D20 3.14124 0.00000 0.00001 0.00040 0.00041 -3.14154 D21 1.04026 -0.00052 -0.00247 -0.01406 -0.01658 1.02369 D22 3.14124 0.00000 0.00001 0.00040 0.00041 -3.14154 D23 1.06002 0.00105 0.00498 0.02938 0.03444 1.09446 D24 -1.04095 0.00053 0.00250 0.01491 0.01745 -1.02350 D25 1.03087 -0.00227 -0.00612 -0.05158 -0.05739 0.97348 D26 -1.03106 0.00227 0.00612 0.05176 0.05756 -0.97350 D27 3.14152 0.00000 0.00000 0.00017 0.00017 -3.14149 D28 3.13346 -0.00164 -0.00304 -0.03553 -0.03826 3.09520 D29 1.07152 0.00289 0.00920 0.06781 0.07670 1.14822 D30 -1.03908 0.00063 0.00309 0.01622 0.01931 -1.01977 D31 -1.07168 -0.00289 -0.00920 -0.06757 -0.07646 -1.14814 D32 -3.13362 0.00164 0.00304 0.03577 0.03850 -3.09512 D33 1.03896 -0.00062 -0.00307 -0.01582 -0.01889 1.02007 D34 -0.00001 0.00000 -0.00001 -0.00015 -0.00016 -0.00018 D35 3.14155 0.00000 -0.00002 -0.00073 -0.00075 3.14079 D36 2.10814 0.00119 0.00518 0.03120 0.03699 2.14514 D37 -1.03349 0.00118 0.00516 0.03063 0.03641 -0.99708 D38 -2.10810 -0.00119 -0.00518 -0.03135 -0.03714 -2.14524 D39 1.03345 -0.00119 -0.00519 -0.03193 -0.03773 0.99572 Item Value Threshold Converged? Maximum Force 0.025454 0.000450 NO RMS Force 0.004867 0.000300 NO Maximum Displacement 0.049302 0.001800 NO RMS Displacement 0.022129 0.001200 NO Predicted change in Energy=-2.957283D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.262142 -0.319273 0.029752 2 1 0 -1.951823 0.221116 -0.875230 3 1 0 -3.359104 -0.275332 -0.014512 4 6 0 -1.790325 0.474290 1.258816 5 1 0 -2.134810 -0.027875 2.158837 6 1 0 -0.703949 0.475011 1.284834 7 6 0 -2.302185 1.923494 1.254515 8 1 0 -3.388561 1.922856 1.228555 9 1 0 -1.957707 2.425573 0.354443 10 6 0 -1.830209 2.717113 2.483483 11 1 0 -0.733287 2.672218 2.528299 12 1 0 -2.141441 2.177343 3.388495 13 6 0 -2.301638 4.109986 2.513236 14 1 0 -2.918031 4.493462 1.724745 15 6 0 -1.789630 -1.711764 -0.000664 16 1 0 -1.171125 -2.094497 0.786534 17 1 0 -2.036448 4.762453 3.324060 18 1 0 -2.056576 -2.364850 -0.810413 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.098777 0.000000 3 H 1.098733 1.722712 0.000000 4 C 1.537190 2.155072 2.155079 0.000000 5 H 2.152703 3.049762 2.506706 1.086681 0.000000 6 H 2.152693 2.507495 3.049781 1.086688 1.750469 7 C 2.555710 2.748938 2.749971 1.536949 2.157232 8 H 2.780844 3.063666 2.525492 2.157225 2.498533 9 H 2.780699 2.524235 3.065115 2.157177 3.050674 10 C 3.927723 4.186376 4.187150 2.555710 2.780851 11 H 4.186783 4.367693 4.695620 2.749509 3.064517 12 H 4.186743 4.694905 4.367925 2.749400 2.524893 13 C 5.078148 5.169853 5.170953 3.879857 4.156359 14 H 5.144474 5.093758 5.095189 4.200304 4.609160 15 C 1.470790 2.127721 2.127623 2.522920 2.760087 16 H 2.216857 2.955166 2.956059 2.684236 2.661359 17 H 6.060309 6.185866 6.186659 4.765936 4.930989 18 H 2.220928 2.588898 2.587688 3.523254 3.779421 6 7 8 9 10 6 H 0.000000 7 C 2.157170 0.000000 8 H 3.050667 1.086687 0.000000 9 H 2.498445 1.086683 1.750469 0.000000 10 C 2.780691 1.537190 2.152708 2.152687 0.000000 11 H 2.524833 2.155122 3.049813 2.507127 1.098755 12 H 3.064263 2.155028 2.507073 3.049729 1.098756 13 C 4.156275 2.522920 2.759592 2.759696 1.470790 14 H 4.609081 2.684235 2.660003 2.660097 2.216857 15 C 2.759202 3.879857 4.156685 4.155949 5.078148 16 H 2.658746 4.200304 4.609938 4.608302 5.144474 17 H 4.931141 3.523254 3.779241 3.779660 2.220928 18 H 3.779480 4.765936 4.931126 4.931006 6.060309 11 12 13 14 15 11 H 0.000000 12 H 1.722712 0.000000 13 C 2.127705 2.127640 0.000000 14 H 2.955628 2.955599 1.071780 0.000000 15 C 5.170185 5.170621 6.361967 6.538743 0.000000 16 H 5.093821 5.095128 6.538743 6.879906 1.071780 17 H 2.588542 2.588044 1.073999 1.845901 7.282184 18 H 6.186287 6.186239 7.282184 7.362444 1.073999 16 17 18 16 H 0.000000 17 H 7.362444 0.000000 18 H 1.845901 8.239704 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3367590 1.2195787 1.1667122 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 227.1102164138 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.590445838 A.U. after 11 cycles Convg = 0.5185D-08 -V/T = 2.0013 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000377316 0.001137367 0.000077044 2 1 0.000921383 0.000616751 -0.000714099 3 1 -0.001168414 -0.000128437 0.000551168 4 6 0.001053933 -0.000090017 0.001674604 5 1 -0.000294085 0.000626240 -0.000553914 6 1 -0.000641323 0.000506354 -0.000333530 7 6 -0.001053884 0.000090105 -0.001674633 8 1 0.000647297 -0.000503877 0.000339604 9 1 0.000292279 -0.000627334 0.000545239 10 6 0.000359857 -0.001143538 -0.000066393 11 1 0.001174264 0.000122827 -0.000568738 12 1 -0.000907676 -0.000604271 0.000719771 13 6 0.000289061 -0.000223586 0.000373479 14 1 0.000082927 0.001113569 0.000755590 15 6 -0.000307598 0.000217109 -0.000362154 16 1 -0.000067283 -0.001108056 -0.000765146 17 1 -0.000819955 -0.000847227 -0.001826943 18 1 0.000816534 0.000846023 0.001829051 ------------------------------------------------------------------- Cartesian Forces: Max 0.001829051 RMS 0.000797511 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002491011 RMS 0.000714816 Search for a local minimum. Step number 3 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -4.41D-03 DEPred=-2.96D-03 R= 1.49D+00 SS= 1.41D+00 RLast= 3.27D-01 DXNew= 8.4853D-01 9.8128D-01 Trust test= 1.49D+00 RLast= 3.27D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. DSYEVD returned Info= 97 IAlg= 4 N= 48 NDim= 48 NE2= 35465758 trying DSYEV. Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.03474 0.03474 0.03645 Eigenvalues --- 0.03645 0.04749 0.04766 0.04927 0.05225 Eigenvalues --- 0.08217 0.08223 0.09409 0.09500 0.12132 Eigenvalues --- 0.12132 0.13004 0.13004 0.15706 0.16000 Eigenvalues --- 0.16000 0.16032 0.21654 0.21838 0.21932 Eigenvalues --- 0.22225 0.25773 0.28519 0.28519 0.28525 Eigenvalues --- 0.28733 0.35895 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37232 Eigenvalues --- 0.37326 0.59627 0.61392 RFO step: Lambda=-1.74763006D-04 EMin= 2.36823021D-03 Quartic linear search produced a step of -0.04726. Iteration 1 RMS(Cart)= 0.00765813 RMS(Int)= 0.00002552 Iteration 2 RMS(Cart)= 0.00001943 RMS(Int)= 0.00001924 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07639 0.00115 -0.00114 0.00404 0.00290 2.07929 R2 2.07630 0.00114 -0.00114 0.00400 0.00287 2.07917 R3 2.90487 -0.00125 0.00051 -0.00451 -0.00401 2.90086 R4 2.77939 0.00017 0.00334 -0.00244 0.00090 2.78029 R5 2.05353 -0.00065 -0.00059 -0.00107 -0.00166 2.05187 R6 2.05354 -0.00065 -0.00059 -0.00106 -0.00164 2.05190 R7 2.90441 -0.00249 0.00062 -0.00871 -0.00809 2.89633 R8 2.05354 -0.00065 -0.00059 -0.00107 -0.00166 2.05188 R9 2.05353 -0.00065 -0.00059 -0.00106 -0.00164 2.05189 R10 2.90487 -0.00125 0.00051 -0.00451 -0.00401 2.90086 R11 2.07635 0.00114 -0.00114 0.00402 0.00288 2.07922 R12 2.07635 0.00115 -0.00114 0.00402 0.00289 2.07923 R13 2.77939 0.00017 0.00334 -0.00244 0.00090 2.78029 R14 2.02537 -0.00021 -0.00010 -0.00043 -0.00054 2.02483 R15 2.02956 -0.00210 -0.00298 0.00045 -0.00253 2.02703 R16 2.02537 -0.00021 -0.00010 -0.00043 -0.00054 2.02483 R17 2.02956 -0.00210 -0.00298 0.00045 -0.00253 2.02703 A1 1.80197 0.00035 0.00421 0.00309 0.00732 1.80929 A2 1.89437 -0.00015 0.00042 -0.00232 -0.00184 1.89253 A3 1.93677 0.00012 -0.00138 0.00125 -0.00013 1.93665 A4 1.89442 -0.00014 0.00042 -0.00219 -0.00171 1.89271 A5 1.93668 0.00011 -0.00138 0.00123 -0.00014 1.93654 A6 1.98962 -0.00024 -0.00187 -0.00080 -0.00263 1.98699 A7 1.90324 0.00063 -0.00008 0.00283 0.00273 1.90597 A8 1.90322 0.00063 -0.00008 0.00287 0.00277 1.90598 A9 1.96309 -0.00176 -0.00082 -0.00874 -0.00956 1.95353 A10 1.87276 0.00001 0.00158 0.00556 0.00712 1.87988 A11 1.90972 0.00028 -0.00026 -0.00092 -0.00117 1.90855 A12 1.90962 0.00028 -0.00025 -0.00091 -0.00116 1.90847 A13 1.90970 0.00028 -0.00026 -0.00093 -0.00118 1.90852 A14 1.90964 0.00028 -0.00026 -0.00090 -0.00115 1.90849 A15 1.96309 -0.00176 -0.00082 -0.00874 -0.00956 1.95353 A16 1.87276 0.00001 0.00158 0.00556 0.00712 1.87988 A17 1.90324 0.00063 -0.00008 0.00283 0.00273 1.90597 A18 1.90322 0.00063 -0.00008 0.00287 0.00278 1.90599 A19 1.89446 -0.00015 0.00042 -0.00230 -0.00182 1.89263 A20 1.89433 -0.00014 0.00042 -0.00221 -0.00173 1.89260 A21 1.98962 -0.00024 -0.00187 -0.00080 -0.00263 1.98699 A22 1.80197 0.00035 0.00421 0.00309 0.00732 1.80929 A23 1.93678 0.00012 -0.00138 0.00126 -0.00012 1.93666 A24 1.93668 0.00011 -0.00138 0.00122 -0.00015 1.93653 A25 2.10400 0.00141 -0.00093 0.00902 0.00809 2.11209 A26 2.10767 -0.00012 0.00001 -0.00066 -0.00065 2.10703 A27 2.07151 -0.00129 0.00091 -0.00836 -0.00745 2.06406 A28 2.10400 0.00141 -0.00093 0.00902 0.00809 2.11209 A29 2.10767 -0.00012 0.00001 -0.00066 -0.00065 2.10703 A30 2.07151 -0.00129 0.00091 -0.00836 -0.00745 2.06406 D1 3.09410 -0.00023 0.00177 -0.00358 -0.00183 3.09227 D2 -1.14924 0.00050 0.00358 0.00628 0.00985 -1.13939 D3 0.97237 0.00014 0.00268 0.00137 0.00403 0.97639 D4 1.14712 -0.00049 -0.00366 -0.00495 -0.00860 1.13852 D5 -3.09622 0.00023 -0.00185 0.00491 0.00308 -3.09314 D6 -0.97461 -0.00013 -0.00275 0.00000 -0.00274 -0.97736 D7 -1.02094 -0.00036 -0.00094 -0.00430 -0.00525 -1.02619 D8 1.01890 0.00036 0.00086 0.00555 0.00642 1.02532 D9 3.14051 0.00000 -0.00004 0.00064 0.00061 3.14111 D10 2.14336 -0.00029 -0.00172 -0.00479 -0.00654 2.13682 D11 -0.99821 -0.00029 -0.00172 -0.00418 -0.00593 -1.00414 D12 -2.14702 0.00027 0.00178 0.00046 0.00227 -2.14475 D13 0.99460 0.00028 0.00178 0.00106 0.00288 0.99747 D14 -0.00183 0.00000 0.00003 -0.00209 -0.00205 -0.00388 D15 3.13979 0.00000 0.00003 -0.00148 -0.00145 3.13834 D16 1.02369 0.00017 0.00078 0.00343 0.00421 1.02791 D17 -1.02349 -0.00017 -0.00083 -0.00222 -0.00304 -1.02654 D18 -3.14146 0.00000 -0.00002 0.00057 0.00054 -3.14091 D19 -1.09435 0.00035 0.00159 0.00629 0.00786 -1.08649 D20 -3.14154 0.00000 -0.00002 0.00063 0.00061 -3.14093 D21 1.02369 0.00017 0.00078 0.00342 0.00420 1.02788 D22 -3.14154 0.00000 -0.00002 0.00063 0.00061 -3.14093 D23 1.09446 -0.00034 -0.00163 -0.00502 -0.00664 1.08782 D24 -1.02350 -0.00017 -0.00082 -0.00224 -0.00306 -1.02656 D25 0.97348 0.00013 0.00271 0.00090 0.00359 0.97707 D26 -0.97350 -0.00013 -0.00272 -0.00047 -0.00318 -0.97668 D27 -3.14149 0.00000 -0.00001 0.00020 0.00019 -3.14130 D28 3.09520 -0.00023 0.00181 -0.00407 -0.00228 3.09292 D29 1.14822 -0.00050 -0.00362 -0.00544 -0.00905 1.13917 D30 -1.01977 -0.00036 -0.00091 -0.00476 -0.00568 -1.02545 D31 -1.14814 0.00050 0.00361 0.00579 0.00940 -1.13875 D32 -3.09512 0.00023 -0.00182 0.00442 0.00263 -3.09250 D33 1.02007 0.00036 0.00089 0.00510 0.00600 1.02607 D34 -0.00018 0.00000 0.00001 -0.00234 -0.00233 -0.00251 D35 3.14079 0.00000 0.00004 -0.00056 -0.00052 3.14027 D36 2.14514 -0.00029 -0.00175 -0.00501 -0.00678 2.13835 D37 -0.99708 -0.00028 -0.00172 -0.00322 -0.00497 -1.00205 D38 -2.14524 0.00027 0.00176 0.00024 0.00202 -2.14322 D39 0.99572 0.00028 0.00178 0.00202 0.00383 0.99956 Item Value Threshold Converged? Maximum Force 0.002491 0.000450 NO RMS Force 0.000715 0.000300 NO Maximum Displacement 0.018795 0.001800 NO RMS Displacement 0.007665 0.001200 NO Predicted change in Energy=-9.805748D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261892 -0.311433 0.034054 2 1 0 -1.946532 0.230968 -0.869845 3 1 0 -3.360510 -0.267115 -0.006247 4 6 0 -1.788783 0.477134 1.263186 5 1 0 -2.136834 -0.021182 2.162914 6 1 0 -0.703258 0.482920 1.287720 7 6 0 -2.304085 1.920524 1.250364 8 1 0 -3.389616 1.914797 1.226513 9 1 0 -1.956566 2.418592 0.350282 10 6 0 -1.830185 2.709370 2.479012 11 1 0 -0.731528 2.664766 2.518717 12 1 0 -2.145179 2.167396 3.383261 13 6 0 -2.301848 4.102648 2.509545 14 1 0 -2.917042 4.494577 1.724669 15 6 0 -1.790000 -1.704631 0.003383 16 1 0 -1.170381 -2.095002 0.785550 17 1 0 -2.036628 4.753368 3.319990 18 1 0 -2.058124 -2.356375 -0.805282 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100311 0.000000 3 H 1.100250 1.730094 0.000000 4 C 1.535068 2.152975 2.153065 0.000000 5 H 2.152192 3.049167 2.502624 1.085803 0.000000 6 H 2.152212 2.502858 3.049245 1.085818 1.753632 7 C 2.542209 2.734545 2.735119 1.532670 2.151963 8 H 2.765831 3.051637 2.506249 2.151950 2.488840 9 H 2.765188 2.504897 3.051425 2.151931 3.044771 10 C 3.910172 4.167837 4.168678 2.542209 2.765839 11 H 4.168132 4.345338 4.677918 2.734937 3.052178 12 H 4.168382 4.677407 4.346567 2.734726 2.505832 13 C 5.061004 5.151353 5.152165 3.867945 4.141661 14 H 5.136646 5.084462 5.085906 4.198307 4.603570 15 C 1.471265 2.129218 2.129095 2.519366 2.760049 16 H 2.221994 2.958526 2.960536 2.688203 2.670560 17 H 6.041551 6.165626 6.166179 4.751637 4.913776 18 H 2.219863 2.590553 2.588373 3.518505 3.777501 6 7 8 9 10 6 H 0.000000 7 C 2.151917 0.000000 8 H 3.044756 1.085809 0.000000 9 H 2.489257 1.085813 1.753632 0.000000 10 C 2.765180 1.535068 2.152192 2.152212 0.000000 11 H 2.505315 2.153032 3.049209 2.502684 1.100278 12 H 3.050884 2.153009 2.502797 3.049203 1.100283 13 C 4.141349 2.519366 2.759729 2.760015 1.471265 14 H 4.602733 2.688201 2.669597 2.668552 2.221994 15 C 2.759694 3.867945 4.141869 4.141141 5.061004 16 H 2.667594 4.198308 4.604122 4.602181 5.136647 17 H 4.913728 3.518506 3.777659 3.778460 2.219863 18 H 3.778613 4.751636 4.913652 4.913853 6.041549 11 12 13 14 15 11 H 0.000000 12 H 1.730093 0.000000 13 C 2.129200 2.129113 0.000000 14 H 2.958917 2.960147 1.071496 0.000000 15 C 5.151592 5.151925 6.345654 6.531709 0.000000 16 H 5.084471 5.085900 6.531710 6.881520 1.071496 17 H 2.589901 2.589022 1.072660 1.840421 7.264053 18 H 6.166091 6.165710 7.264052 7.353498 1.072660 16 17 18 16 H 0.000000 17 H 7.353499 0.000000 18 H 1.840421 8.219902 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3088321 1.2270395 1.1735951 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 227.4792783808 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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=5585361. SCF Done: E(RHF) = -232.590531455 A.U. after 10 cycles Convg = 0.6555D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313061 -0.000733659 0.000163282 2 1 -0.000036008 -0.000044429 -0.000016873 3 1 0.000058691 -0.000046436 -0.000082311 4 6 0.000089458 -0.000251789 0.000019274 5 1 0.000116904 0.000015077 -0.000186102 6 1 -0.000187247 -0.000093492 0.000012595 7 6 -0.000106763 0.000245773 -0.000008559 8 1 0.000197838 0.000095646 -0.000007103 9 1 -0.000116811 -0.000013480 0.000174078 10 6 -0.000369079 0.000713964 -0.000129322 11 1 -0.000022711 0.000027288 0.000051784 12 1 0.000064055 0.000086054 0.000008408 13 6 0.000616134 0.000064379 0.000969027 14 1 -0.000005913 0.000243092 0.000124761 15 6 -0.000584619 -0.000053325 -0.000988302 16 1 0.000018767 -0.000238551 -0.000132651 17 1 -0.000395264 -0.000331548 -0.000762319 18 1 0.000349507 0.000315438 0.000790333 ------------------------------------------------------------------- Cartesian Forces: Max 0.000988302 RMS 0.000338103 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001108325 RMS 0.000269649 Search for a local minimum. Step number 4 out of a maximum of 96 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 3 4 DE= -8.56D-05 DEPred=-9.81D-05 R= 8.73D-01 SS= 1.41D+00 RLast= 4.19D-02 DXNew= 1.4270D+00 1.2576D-01 Trust test= 8.73D-01 RLast= 4.19D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00237 0.03539 0.03539 0.03678 Eigenvalues --- 0.03678 0.04789 0.04872 0.04949 0.05241 Eigenvalues --- 0.08112 0.08184 0.09457 0.09470 0.12055 Eigenvalues --- 0.12055 0.12975 0.12977 0.13729 0.16000 Eigenvalues --- 0.16000 0.16112 0.21311 0.21851 0.21936 Eigenvalues --- 0.23577 0.26380 0.28519 0.28519 0.28526 Eigenvalues --- 0.34150 0.36699 0.37124 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37495 0.58277 0.59627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.08770466D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88433 0.11567 Iteration 1 RMS(Cart)= 0.00335586 RMS(Int)= 0.00000635 Iteration 2 RMS(Cart)= 0.00000601 RMS(Int)= 0.00000165 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000165 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07929 -0.00002 -0.00034 0.00057 0.00023 2.07952 R2 2.07917 -0.00006 -0.00033 0.00047 0.00014 2.07931 R3 2.90086 0.00059 0.00046 0.00098 0.00145 2.90231 R4 2.78029 -0.00008 -0.00010 -0.00008 -0.00019 2.78010 R5 2.05187 -0.00020 0.00019 -0.00081 -0.00062 2.05125 R6 2.05190 -0.00019 0.00019 -0.00078 -0.00059 2.05131 R7 2.89633 0.00111 0.00094 0.00173 0.00267 2.89899 R8 2.05188 -0.00020 0.00019 -0.00081 -0.00062 2.05126 R9 2.05189 -0.00019 0.00019 -0.00078 -0.00059 2.05130 R10 2.90086 0.00059 0.00046 0.00098 0.00145 2.90230 R11 2.07922 -0.00002 -0.00033 0.00056 0.00022 2.07945 R12 2.07923 -0.00005 -0.00033 0.00048 0.00015 2.07938 R13 2.78029 -0.00008 -0.00010 -0.00008 -0.00019 2.78010 R14 2.02483 0.00000 0.00006 -0.00011 -0.00005 2.02478 R15 2.02703 -0.00087 0.00029 -0.00181 -0.00152 2.02552 R16 2.02483 0.00000 0.00006 -0.00011 -0.00005 2.02478 R17 2.02703 -0.00087 0.00029 -0.00181 -0.00152 2.02552 A1 1.80929 0.00006 -0.00085 0.00045 -0.00040 1.80889 A2 1.89253 -0.00016 0.00021 -0.00065 -0.00044 1.89209 A3 1.93665 -0.00023 0.00001 -0.00095 -0.00094 1.93571 A4 1.89271 -0.00013 0.00020 -0.00046 -0.00026 1.89245 A5 1.93654 -0.00025 0.00002 -0.00109 -0.00108 1.93546 A6 1.98699 0.00066 0.00030 0.00251 0.00281 1.98980 A7 1.90597 -0.00020 -0.00032 -0.00034 -0.00065 1.90532 A8 1.90598 -0.00020 -0.00032 -0.00032 -0.00064 1.90534 A9 1.95353 0.00055 0.00111 0.00062 0.00172 1.95525 A10 1.87988 0.00005 -0.00082 0.00044 -0.00038 1.87950 A11 1.90855 -0.00011 0.00014 -0.00019 -0.00005 1.90849 A12 1.90847 -0.00011 0.00013 -0.00021 -0.00007 1.90839 A13 1.90852 -0.00011 0.00014 -0.00020 -0.00006 1.90846 A14 1.90849 -0.00011 0.00013 -0.00020 -0.00006 1.90843 A15 1.95353 0.00055 0.00111 0.00061 0.00172 1.95525 A16 1.87988 0.00005 -0.00082 0.00044 -0.00038 1.87950 A17 1.90597 -0.00020 -0.00032 -0.00034 -0.00065 1.90531 A18 1.90599 -0.00020 -0.00032 -0.00032 -0.00064 1.90535 A19 1.89263 -0.00015 0.00021 -0.00059 -0.00038 1.89225 A20 1.89260 -0.00014 0.00020 -0.00051 -0.00031 1.89229 A21 1.98699 0.00066 0.00030 0.00251 0.00281 1.98980 A22 1.80929 0.00006 -0.00085 0.00045 -0.00040 1.80889 A23 1.93666 -0.00023 0.00001 -0.00093 -0.00092 1.93574 A24 1.93653 -0.00025 0.00002 -0.00111 -0.00109 1.93544 A25 2.11209 0.00018 -0.00094 0.00263 0.00169 2.11378 A26 2.10703 0.00020 0.00007 0.00098 0.00105 2.10808 A27 2.06406 -0.00038 0.00086 -0.00361 -0.00275 2.06131 A28 2.11209 0.00018 -0.00094 0.00263 0.00169 2.11378 A29 2.10703 0.00020 0.00007 0.00098 0.00106 2.10808 A30 2.06406 -0.00038 0.00086 -0.00361 -0.00275 2.06132 D1 3.09227 0.00004 0.00021 0.00002 0.00023 3.09251 D2 -1.13939 -0.00012 -0.00114 0.00017 -0.00097 -1.14036 D3 0.97639 -0.00004 -0.00047 0.00009 -0.00038 0.97602 D4 1.13852 0.00012 0.00100 0.00004 0.00104 1.13956 D5 -3.09314 -0.00004 -0.00036 0.00019 -0.00016 -3.09331 D6 -0.97736 0.00004 0.00032 0.00011 0.00043 -0.97693 D7 -1.02619 0.00009 0.00061 0.00005 0.00066 -1.02553 D8 1.02532 -0.00008 -0.00074 0.00020 -0.00054 1.02478 D9 3.14111 0.00000 -0.00007 0.00012 0.00005 3.14116 D10 2.13682 0.00010 0.00076 -0.00300 -0.00225 2.13458 D11 -1.00414 0.00009 0.00069 -0.00457 -0.00388 -1.00802 D12 -2.14475 -0.00012 -0.00026 -0.00367 -0.00394 -2.14868 D13 0.99747 -0.00012 -0.00033 -0.00524 -0.00557 0.99191 D14 -0.00388 0.00000 0.00024 -0.00327 -0.00303 -0.00691 D15 3.13834 -0.00001 0.00017 -0.00483 -0.00466 3.13368 D16 1.02791 -0.00003 -0.00049 0.00091 0.00043 1.02833 D17 -1.02654 0.00003 0.00035 0.00061 0.00096 -1.02557 D18 -3.14091 0.00000 -0.00006 0.00075 0.00069 -3.14023 D19 -1.08649 -0.00006 -0.00091 0.00107 0.00016 -1.08633 D20 -3.14093 0.00000 -0.00007 0.00076 0.00069 -3.14023 D21 1.02788 -0.00003 -0.00049 0.00090 0.00042 1.02830 D22 -3.14093 0.00000 -0.00007 0.00076 0.00069 -3.14023 D23 1.08782 0.00007 0.00077 0.00046 0.00123 1.08905 D24 -1.02656 0.00003 0.00035 0.00060 0.00096 -1.02560 D25 0.97707 -0.00004 -0.00042 0.00021 -0.00020 0.97687 D26 -0.97668 0.00004 0.00037 0.00023 0.00060 -0.97607 D27 -3.14130 0.00000 -0.00002 0.00031 0.00028 -3.14101 D28 3.09292 0.00004 0.00026 0.00013 0.00040 3.09331 D29 1.13917 0.00012 0.00105 0.00015 0.00120 1.14037 D30 -1.02545 0.00009 0.00066 0.00022 0.00088 -1.02457 D31 -1.13875 -0.00012 -0.00109 0.00028 -0.00081 -1.13955 D32 -3.09250 -0.00004 -0.00030 0.00030 0.00000 -3.09250 D33 1.02607 -0.00008 -0.00069 0.00038 -0.00032 1.02575 D34 -0.00251 0.00000 0.00027 -0.00114 -0.00087 -0.00338 D35 3.14027 -0.00002 0.00006 -0.00845 -0.00839 3.13188 D36 2.13835 0.00011 0.00078 -0.00079 -0.00001 2.13835 D37 -1.00205 0.00008 0.00058 -0.00810 -0.00753 -1.00958 D38 -2.14322 -0.00011 -0.00023 -0.00146 -0.00169 -2.14491 D39 0.99956 -0.00013 -0.00044 -0.00877 -0.00921 0.99035 Item Value Threshold Converged? Maximum Force 0.001108 0.000450 NO RMS Force 0.000270 0.000300 YES Maximum Displacement 0.012083 0.001800 NO RMS Displacement 0.003355 0.001200 NO Predicted change in Energy=-1.026304D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.260720 -0.314168 0.033778 2 1 0 -1.945032 0.227938 -0.870334 3 1 0 -3.359379 -0.269875 -0.007416 4 6 0 -1.788666 0.476426 1.262970 5 1 0 -2.136842 -0.021704 2.162357 6 1 0 -0.703464 0.481856 1.288052 7 6 0 -2.303867 1.921352 1.250378 8 1 0 -3.389077 1.915993 1.226689 9 1 0 -1.956798 2.419020 0.350278 10 6 0 -1.830222 2.712504 2.478598 11 1 0 -0.731440 2.668047 2.518251 12 1 0 -2.144688 2.171034 3.383428 13 6 0 -2.300827 4.105995 2.510928 14 1 0 -2.915788 4.500971 1.727434 15 6 0 -1.790226 -1.707698 0.001517 16 1 0 -1.168670 -2.100357 0.780962 17 1 0 -2.041567 4.753832 3.324542 18 1 0 -2.061719 -2.359845 -0.804629 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100435 0.000000 3 H 1.100323 1.729978 0.000000 4 C 1.535834 2.153412 2.153598 0.000000 5 H 2.152146 3.048989 2.502819 1.085476 0.000000 6 H 2.152185 2.502918 3.049135 1.085505 1.752870 7 C 2.545492 2.737487 2.738180 1.534081 2.152922 8 H 2.769448 3.054882 2.510362 2.152902 2.489626 9 H 2.768186 2.508161 3.053741 2.152892 3.045189 10 C 3.914488 4.171522 4.172909 2.545491 2.769462 11 H 4.171919 4.348500 4.681500 2.738004 3.055581 12 H 4.172511 4.680810 4.351016 2.737662 2.509816 13 C 5.067122 5.157408 5.158569 3.872142 4.145635 14 H 5.146178 5.094072 5.095826 4.205127 4.609827 15 C 1.471167 2.128562 2.128299 2.522233 2.762598 16 H 2.222910 2.958120 2.961656 2.693796 2.677015 17 H 6.046634 6.171712 6.170592 4.755023 4.915841 18 H 2.219758 2.591246 2.586010 3.520505 3.778301 6 7 8 9 10 6 H 0.000000 7 C 2.152872 0.000000 8 H 3.045165 1.085482 0.000000 9 H 2.490556 1.085500 1.752870 0.000000 10 C 2.768172 1.535834 2.152146 2.152185 0.000000 11 H 2.508706 2.153505 3.049058 2.502723 1.100396 12 H 3.053040 2.153505 2.503013 3.049065 1.100362 13 C 4.145043 2.522233 2.762185 2.762725 1.471167 14 H 4.608766 2.693782 2.675230 2.674087 2.222906 15 C 2.762312 3.872142 4.145902 4.144777 5.067121 16 H 2.672335 4.205136 4.610851 4.607754 5.146188 17 H 4.918089 3.520497 3.777579 3.782166 2.219754 18 H 3.781459 4.755033 4.916394 4.917557 6.046644 11 12 13 14 15 11 H 0.000000 12 H 1.729978 0.000000 13 C 2.128550 2.128311 0.000000 14 H 2.959118 2.960662 1.071470 0.000000 15 C 5.157725 5.158249 6.352707 6.541654 0.000000 16 H 5.093822 5.096099 6.541664 6.893892 1.071470 17 H 2.591725 2.585526 1.071856 1.838194 7.270285 18 H 6.171781 6.170541 7.270295 7.362851 1.071856 16 17 18 16 H 0.000000 17 H 7.362856 0.000000 18 H 1.838197 8.225258 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3360354 1.2241254 1.1710529 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 227.3524615056 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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=5585361. SCF Done: E(RHF) = -232.590541902 A.U. after 10 cycles Convg = 0.5791D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000018771 -0.000169976 -0.000022217 2 1 -0.000051618 0.000035184 0.000036658 3 1 0.000099840 0.000002450 -0.000097121 4 6 0.000021379 -0.000109619 0.000020547 5 1 0.000015122 -0.000031915 0.000031052 6 1 0.000058183 -0.000018075 0.000037413 7 6 -0.000053444 0.000098411 -0.000000453 8 1 -0.000034318 0.000025156 -0.000016153 9 1 -0.000021111 0.000031099 -0.000063301 10 6 -0.000029415 0.000164835 0.000028797 11 1 -0.000036614 -0.000070058 0.000014715 12 1 0.000108538 0.000074466 -0.000027655 13 6 -0.000028158 -0.000179853 0.000292067 14 1 0.000052683 0.000064552 -0.000100054 15 6 -0.000202778 0.000099203 -0.000151983 16 1 0.000091633 -0.000013191 0.000011583 17 1 -0.000036568 -0.000142234 -0.000205858 18 1 0.000027875 0.000139564 0.000211960 ------------------------------------------------------------------- Cartesian Forces: Max 0.000292067 RMS 0.000095777 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000251391 RMS 0.000067720 Search for a local minimum. Step number 5 out of a maximum of 96 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 3 4 5 DE= -1.04D-05 DEPred=-1.03D-05 R= 1.02D+00 SS= 1.41D+00 RLast= 1.99D-02 DXNew= 1.4270D+00 5.9562D-02 Trust test= 1.02D+00 RLast= 1.99D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00198 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00264 0.03530 0.03530 0.03662 Eigenvalues --- 0.03662 0.04786 0.04871 0.04896 0.05237 Eigenvalues --- 0.08129 0.08199 0.09469 0.09484 0.12063 Eigenvalues --- 0.12067 0.12630 0.12995 0.13853 0.16000 Eigenvalues --- 0.16000 0.16107 0.21421 0.21854 0.21937 Eigenvalues --- 0.23922 0.27669 0.28519 0.28519 0.28545 Eigenvalues --- 0.35910 0.36112 0.37007 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.38892 0.53734 0.59627 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.05112989D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.00579 -0.01609 0.01030 Iteration 1 RMS(Cart)= 0.00653159 RMS(Int)= 0.00007121 Iteration 2 RMS(Cart)= 0.00006096 RMS(Int)= 0.00002524 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002524 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07952 -0.00003 -0.00003 0.00028 0.00025 2.07977 R2 2.07931 -0.00010 -0.00003 0.00004 0.00001 2.07932 R3 2.90231 -0.00003 0.00005 0.00043 0.00048 2.90278 R4 2.78010 -0.00024 -0.00001 -0.00096 -0.00097 2.77914 R5 2.05125 0.00004 0.00001 -0.00034 -0.00033 2.05092 R6 2.05131 0.00006 0.00001 -0.00026 -0.00025 2.05106 R7 2.89899 0.00009 0.00010 0.00127 0.00137 2.90036 R8 2.05126 0.00003 0.00001 -0.00034 -0.00033 2.05093 R9 2.05130 0.00006 0.00001 -0.00026 -0.00024 2.05105 R10 2.90230 -0.00003 0.00005 0.00043 0.00048 2.90278 R11 2.07945 -0.00003 -0.00003 0.00026 0.00023 2.07968 R12 2.07938 -0.00009 -0.00003 0.00006 0.00003 2.07941 R13 2.78010 -0.00024 -0.00001 -0.00095 -0.00096 2.77914 R14 2.02478 0.00007 0.00001 0.00012 0.00012 2.02491 R15 2.02552 -0.00025 0.00002 -0.00127 -0.00125 2.02426 R16 2.02478 0.00007 0.00001 0.00012 0.00012 2.02491 R17 2.02552 -0.00025 0.00002 -0.00127 -0.00125 2.02426 A1 1.80889 -0.00005 -0.00008 -0.00044 -0.00052 1.80837 A2 1.89209 0.00001 0.00002 -0.00030 -0.00028 1.89181 A3 1.93571 0.00007 0.00000 0.00004 0.00004 1.93575 A4 1.89245 0.00007 0.00002 0.00013 0.00014 1.89259 A5 1.93546 0.00001 0.00000 -0.00067 -0.00067 1.93479 A6 1.98980 -0.00010 0.00004 0.00109 0.00114 1.99094 A7 1.90532 0.00003 -0.00003 -0.00005 -0.00008 1.90524 A8 1.90534 0.00003 -0.00003 -0.00007 -0.00011 1.90524 A9 1.95525 -0.00010 0.00011 -0.00002 0.00009 1.95535 A10 1.87950 -0.00003 -0.00008 -0.00004 -0.00012 1.87938 A11 1.90849 0.00004 0.00001 0.00015 0.00016 1.90865 A12 1.90839 0.00003 0.00001 0.00003 0.00005 1.90844 A13 1.90846 0.00004 0.00001 0.00018 0.00019 1.90865 A14 1.90843 0.00003 0.00001 0.00000 0.00001 1.90844 A15 1.95525 -0.00010 0.00011 -0.00002 0.00009 1.95534 A16 1.87950 -0.00003 -0.00008 -0.00004 -0.00012 1.87938 A17 1.90531 0.00003 -0.00003 -0.00006 -0.00009 1.90522 A18 1.90535 0.00003 -0.00003 -0.00006 -0.00009 1.90526 A19 1.89225 0.00000 0.00002 -0.00041 -0.00039 1.89186 A20 1.89229 0.00008 0.00002 0.00024 0.00025 1.89254 A21 1.98980 -0.00010 0.00004 0.00110 0.00114 1.99094 A22 1.80889 -0.00005 -0.00008 -0.00044 -0.00052 1.80837 A23 1.93574 0.00007 0.00000 0.00001 0.00001 1.93574 A24 1.93544 0.00001 0.00000 -0.00063 -0.00064 1.93480 A25 2.11378 0.00001 -0.00007 0.00157 0.00136 2.11514 A26 2.10808 0.00000 0.00001 0.00060 0.00048 2.10856 A27 2.06131 -0.00001 0.00006 -0.00201 -0.00208 2.05923 A28 2.11378 0.00001 -0.00007 0.00152 0.00144 2.11522 A29 2.10808 0.00000 0.00001 0.00055 0.00056 2.10864 A30 2.06132 -0.00001 0.00006 -0.00206 -0.00200 2.05932 D1 3.09251 -0.00001 0.00002 -0.00028 -0.00026 3.09225 D2 -1.14036 -0.00002 -0.00011 -0.00040 -0.00051 -1.14087 D3 0.97602 -0.00002 -0.00004 -0.00042 -0.00047 0.97555 D4 1.13956 0.00001 0.00009 0.00032 0.00041 1.13997 D5 -3.09331 0.00000 -0.00003 0.00019 0.00016 -3.09315 D6 -0.97693 0.00000 0.00003 0.00018 0.00021 -0.97672 D7 -1.02553 0.00002 0.00006 0.00032 0.00038 -1.02516 D8 1.02478 0.00001 -0.00007 0.00020 0.00013 1.02491 D9 3.14116 0.00001 -0.00001 0.00018 0.00017 3.14134 D10 2.13458 -0.00003 0.00005 -0.01759 -0.01753 2.11704 D11 -1.00802 -0.00002 0.00004 -0.01340 -0.01336 -1.02138 D12 -2.14868 -0.00005 -0.00005 -0.01850 -0.01854 -2.16723 D13 0.99191 -0.00004 -0.00006 -0.01431 -0.01437 0.97753 D14 -0.00691 -0.00003 0.00000 -0.01804 -0.01803 -0.02495 D15 3.13368 -0.00002 -0.00001 -0.01385 -0.01386 3.11981 D16 1.02833 0.00001 -0.00004 0.00327 0.00323 1.03156 D17 -1.02557 0.00001 0.00004 0.00322 0.00326 -1.02232 D18 -3.14023 0.00001 0.00000 0.00331 0.00330 -3.13692 D19 -1.08633 0.00001 -0.00008 0.00325 0.00317 -1.08316 D20 -3.14023 0.00001 0.00000 0.00319 0.00319 -3.13704 D21 1.02830 0.00001 -0.00004 0.00328 0.00324 1.03154 D22 -3.14023 0.00001 0.00000 0.00319 0.00319 -3.13704 D23 1.08905 0.00000 0.00008 0.00314 0.00321 1.09226 D24 -1.02560 0.00001 0.00004 0.00323 0.00326 -1.02234 D25 0.97687 -0.00002 -0.00004 -0.00133 -0.00137 0.97551 D26 -0.97607 0.00000 0.00004 -0.00073 -0.00069 -0.97677 D27 -3.14101 0.00000 0.00000 -0.00086 -0.00086 3.14132 D28 3.09331 -0.00001 0.00003 -0.00116 -0.00113 3.09219 D29 1.14037 0.00001 0.00010 -0.00055 -0.00045 1.13991 D30 -1.02457 0.00001 0.00006 -0.00068 -0.00062 -1.02519 D31 -1.13955 -0.00002 -0.00010 -0.00128 -0.00138 -1.14093 D32 -3.09250 0.00000 -0.00003 -0.00068 -0.00070 -3.09320 D33 1.02575 0.00001 -0.00006 -0.00081 -0.00087 1.02488 D34 -0.00338 -0.00005 0.00002 -0.02829 -0.02827 -0.03165 D35 3.13188 0.00003 -0.00004 0.00296 0.00292 3.13480 D36 2.13835 -0.00006 0.00007 -0.02801 -0.02794 2.11040 D37 -1.00958 0.00002 0.00001 0.00324 0.00325 -1.00633 D38 -2.14491 -0.00008 -0.00003 -0.02893 -0.02896 -2.17387 D39 0.99035 0.00000 -0.00009 0.00233 0.00223 0.99258 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.032811 0.001800 NO RMS Displacement 0.006534 0.001200 NO Predicted change in Energy=-5.053704D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.259802 -0.315014 0.033799 2 1 0 -1.943709 0.228730 -0.869350 3 1 0 -3.358447 -0.272034 -0.009275 4 6 0 -1.790568 0.475381 1.264513 5 1 0 -2.139259 -0.023993 2.162802 6 1 0 -0.705541 0.482108 1.291170 7 6 0 -2.307820 1.920349 1.252364 8 1 0 -3.392885 1.913852 1.230367 9 1 0 -1.962835 2.418171 0.351705 10 6 0 -1.833150 2.712660 2.479756 11 1 0 -0.734200 2.668194 2.518107 12 1 0 -2.145986 2.171655 3.385450 13 6 0 -2.303580 4.105647 2.513223 14 1 0 -2.898425 4.509691 1.718809 15 6 0 -1.788588 -1.707721 -0.000144 16 1 0 -1.154320 -2.097938 0.770323 17 1 0 -2.041354 4.753983 3.324614 18 1 0 -2.068521 -2.362400 -0.800450 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100568 0.000000 3 H 1.100328 1.729734 0.000000 4 C 1.536087 2.153523 2.153929 0.000000 5 H 2.152180 3.048943 2.503170 1.085303 0.000000 6 H 2.152235 2.503019 3.049229 1.085375 1.752549 7 C 2.546381 2.737850 2.738995 1.534807 2.153550 8 H 2.771912 3.057541 2.513164 2.153552 2.489228 9 H 2.767590 2.506989 3.052088 2.153446 3.045548 10 C 3.915553 4.171168 4.174950 2.546380 2.771901 11 H 4.171185 4.346121 4.681803 2.737854 3.057500 12 H 4.174931 4.681794 4.354978 2.738986 2.513123 13 C 5.068699 5.157692 5.161379 3.873150 4.147737 14 H 5.150231 5.092807 5.105173 4.208253 4.618199 15 C 1.470655 2.128244 2.127378 2.522953 2.763376 16 H 2.223371 2.953819 2.966458 2.696480 2.685209 17 H 6.047472 6.170638 6.173361 4.755349 4.918175 18 H 2.219087 2.595049 2.580600 3.520558 3.775448 6 7 8 9 10 6 H 0.000000 7 C 2.153448 0.000000 8 H 3.045554 1.085307 0.000000 9 H 2.492332 1.085370 1.752549 0.000000 10 C 2.767599 1.536086 2.152171 2.152242 0.000000 11 H 2.507024 2.153522 3.048920 2.503069 1.100518 12 H 3.052124 2.153927 2.503119 3.049250 1.100379 13 C 4.144535 2.522956 2.763380 2.763303 1.470658 14 H 4.605762 2.696494 2.687275 2.668101 2.223325 15 C 2.763301 3.873148 4.147736 4.144532 5.068694 16 H 2.670079 4.208273 4.617063 4.606971 5.150226 17 H 4.916117 3.520611 3.778736 3.781583 2.219038 18 H 3.784681 4.755339 4.915739 4.918586 6.047428 11 12 13 14 15 11 H 0.000000 12 H 1.729732 0.000000 13 C 2.128203 2.127425 0.000000 14 H 2.951925 2.968210 1.071535 0.000000 15 C 5.157709 5.161351 6.354327 6.545438 0.000000 16 H 5.093846 5.104088 6.545454 6.899442 1.071534 17 H 2.590293 2.585163 1.071194 1.836534 7.271281 18 H 6.172529 6.171338 7.271266 7.366210 1.071194 16 17 18 16 H 0.000000 17 H 7.366142 0.000000 18 H 1.836581 8.225557 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3468452 1.2233605 1.1704066 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 227.3260501767 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.590543966 A.U. after 11 cycles Convg = 0.5418D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000362630 0.000107590 0.000048067 2 1 0.000031006 0.000173102 0.000018045 3 1 0.000228879 -0.000018342 -0.000126738 4 6 -0.000151772 0.000063520 -0.000082630 5 1 -0.000043831 -0.000049376 0.000080037 6 1 0.000193451 0.000037684 0.000058004 7 6 0.000013249 -0.000112173 0.000168820 8 1 -0.000106260 -0.000000550 -0.000000801 9 1 0.000043566 0.000043831 -0.000190199 10 6 -0.000234190 -0.000319053 0.000312629 11 1 0.000103431 -0.000109461 -0.000091666 12 1 0.000197248 0.000149044 -0.000140689 13 6 0.000427136 0.000252099 -0.000662317 14 1 -0.000125950 -0.000191487 -0.000067323 15 6 0.000205960 -0.000036078 0.000285521 16 1 0.000094771 0.000185213 0.000074778 17 1 -0.000249258 -0.000078555 0.000519250 18 1 -0.000264807 -0.000097008 -0.000202787 ------------------------------------------------------------------- Cartesian Forces: Max 0.000662317 RMS 0.000200261 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000366903 RMS 0.000136060 Search for a local minimum. Step number 6 out of a maximum of 96 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 3 4 5 6 DE= -2.06D-06 DEPred=-5.05D-06 R= 4.08D-01 Trust test= 4.08D-01 RLast= 6.42D-02 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00030 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.01415 0.03529 0.03530 0.03652 Eigenvalues --- 0.03669 0.04786 0.04880 0.04884 0.05235 Eigenvalues --- 0.08130 0.08208 0.09496 0.09517 0.12041 Eigenvalues --- 0.12069 0.12502 0.13013 0.16000 0.16000 Eigenvalues --- 0.16105 0.16467 0.21854 0.21937 0.21957 Eigenvalues --- 0.24126 0.27560 0.28519 0.28519 0.28546 Eigenvalues --- 0.36013 0.36169 0.37039 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37394 Eigenvalues --- 0.48724 0.56314 0.59628 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.77454651D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.62699 1.13248 -0.64544 -0.11403 Iteration 1 RMS(Cart)= 0.01224288 RMS(Int)= 0.00017352 Iteration 2 RMS(Cart)= 0.00017810 RMS(Int)= 0.00001569 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001569 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.07977 0.00008 0.00041 0.00068 0.00109 2.08086 R2 2.07932 -0.00022 0.00043 0.00003 0.00046 2.07978 R3 2.90278 -0.00022 0.00046 0.00053 0.00100 2.90378 R4 2.77914 -0.00004 0.00032 -0.00211 -0.00179 2.77734 R5 2.05092 0.00010 -0.00054 -0.00050 -0.00103 2.04989 R6 2.05106 0.00020 -0.00054 -0.00028 -0.00083 2.05023 R7 2.90036 -0.00037 0.00059 0.00195 0.00255 2.90291 R8 2.05093 0.00011 -0.00054 -0.00050 -0.00103 2.04990 R9 2.05105 0.00019 -0.00055 -0.00028 -0.00083 2.05022 R10 2.90278 -0.00022 0.00046 0.00053 0.00099 2.90377 R11 2.07968 0.00010 0.00041 0.00065 0.00106 2.08074 R12 2.07941 -0.00025 0.00043 0.00006 0.00049 2.07990 R13 2.77914 -0.00004 0.00032 -0.00210 -0.00178 2.77736 R14 2.02491 0.00005 -0.00014 0.00027 0.00012 2.02503 R15 2.02426 0.00028 -0.00097 -0.00182 -0.00280 2.02147 R16 2.02491 0.00004 -0.00014 0.00026 0.00012 2.02502 R17 2.02426 0.00028 -0.00097 -0.00183 -0.00280 2.02146 A1 1.80837 -0.00007 0.00073 -0.00112 -0.00040 1.80798 A2 1.89181 0.00000 -0.00044 -0.00070 -0.00113 1.89068 A3 1.93575 0.00021 -0.00074 0.00051 -0.00023 1.93552 A4 1.89259 0.00017 -0.00044 0.00043 -0.00002 1.89258 A5 1.93479 0.00006 -0.00058 -0.00109 -0.00168 1.93311 A6 1.99094 -0.00034 0.00141 0.00171 0.00312 1.99406 A7 1.90524 0.00005 -0.00015 0.00000 -0.00016 1.90508 A8 1.90524 0.00009 -0.00013 0.00002 -0.00011 1.90513 A9 1.95535 -0.00019 0.00018 -0.00027 -0.00009 1.95526 A10 1.87938 -0.00003 0.00057 -0.00013 0.00044 1.87981 A11 1.90865 0.00006 -0.00023 0.00034 0.00011 1.90876 A12 1.90844 0.00002 -0.00021 0.00004 -0.00017 1.90827 A13 1.90865 0.00005 -0.00025 0.00037 0.00011 1.90876 A14 1.90844 0.00003 -0.00019 0.00001 -0.00017 1.90827 A15 1.95534 -0.00019 0.00018 -0.00027 -0.00009 1.95526 A16 1.87938 -0.00003 0.00057 -0.00013 0.00044 1.87981 A17 1.90522 0.00006 -0.00015 -0.00002 -0.00017 1.90505 A18 1.90526 0.00008 -0.00014 0.00004 -0.00010 1.90515 A19 1.89186 0.00005 -0.00035 -0.00077 -0.00113 1.89074 A20 1.89254 0.00012 -0.00053 0.00050 -0.00003 1.89251 A21 1.99094 -0.00035 0.00141 0.00170 0.00311 1.99406 A22 1.80837 -0.00007 0.00073 -0.00113 -0.00040 1.80797 A23 1.93574 0.00020 -0.00072 0.00049 -0.00022 1.93552 A24 1.93480 0.00008 -0.00061 -0.00106 -0.00167 1.93312 A25 2.11514 -0.00016 0.00169 0.00244 0.00422 2.11936 A26 2.10856 -0.00007 0.00055 0.00072 0.00135 2.10990 A27 2.05923 0.00024 -0.00216 -0.00368 -0.00576 2.05347 A28 2.11522 -0.00016 0.00167 0.00261 0.00428 2.11950 A29 2.10864 -0.00007 0.00052 0.00088 0.00140 2.11004 A30 2.05932 0.00024 -0.00219 -0.00350 -0.00569 2.05363 D1 3.09225 -0.00003 0.00007 -0.00098 -0.00092 3.09133 D2 -1.14087 0.00001 0.00058 -0.00112 -0.00054 -1.14142 D3 0.97555 -0.00002 0.00035 -0.00124 -0.00089 0.97466 D4 1.13997 -0.00003 -0.00035 0.00046 0.00011 1.14008 D5 -3.09315 0.00001 0.00017 0.00032 0.00048 -3.09266 D6 -0.97672 -0.00002 -0.00006 0.00020 0.00014 -0.97658 D7 -1.02516 0.00000 -0.00024 0.00035 0.00011 -1.02505 D8 1.02491 0.00004 0.00027 0.00021 0.00048 1.02539 D9 3.14134 0.00001 0.00004 0.00010 0.00014 3.14148 D10 2.11704 -0.00011 0.00409 -0.03878 -0.03470 2.08235 D11 -1.02138 -0.00013 0.00136 -0.03333 -0.03197 -1.05335 D12 -2.16723 -0.00003 0.00419 -0.04050 -0.03631 -2.20354 D13 0.97753 -0.00006 0.00146 -0.03504 -0.03358 0.94395 D14 -0.02495 -0.00002 0.00419 -0.03952 -0.03533 -0.06028 D15 3.11981 -0.00004 0.00147 -0.03406 -0.03260 3.08721 D16 1.03156 0.00001 -0.00040 0.00757 0.00716 1.03873 D17 -1.02232 0.00001 -0.00083 0.00750 0.00667 -1.01565 D18 -3.13692 0.00000 -0.00065 0.00762 0.00697 -3.12995 D19 -1.08316 0.00003 -0.00016 0.00751 0.00735 -1.07582 D20 -3.13704 0.00002 -0.00059 0.00744 0.00685 -3.13019 D21 1.03154 0.00001 -0.00041 0.00757 0.00715 1.03869 D22 -3.13704 0.00002 -0.00059 0.00744 0.00685 -3.13019 D23 1.09226 0.00001 -0.00102 0.00738 0.00636 1.09862 D24 -1.02234 0.00001 -0.00084 0.00750 0.00666 -1.01568 D25 0.97551 -0.00001 0.00077 -0.00191 -0.00115 0.97436 D26 -0.97677 -0.00001 0.00035 -0.00047 -0.00011 -0.97688 D27 3.14132 0.00004 0.00056 -0.00066 -0.00011 3.14121 D28 3.09219 -0.00003 0.00046 -0.00163 -0.00117 3.09101 D29 1.13991 -0.00003 0.00005 -0.00019 -0.00014 1.13977 D30 -1.02519 0.00002 0.00025 -0.00038 -0.00013 -1.02532 D31 -1.14093 0.00001 0.00097 -0.00178 -0.00080 -1.14174 D32 -3.09320 0.00002 0.00056 -0.00033 0.00023 -3.09298 D33 1.02488 0.00006 0.00077 -0.00053 0.00024 1.02512 D34 -0.03165 0.00008 0.00962 -0.04697 -0.03735 -0.06900 D35 3.13480 -0.00027 -0.00752 -0.02170 -0.02922 3.10558 D36 2.11040 0.00003 0.00964 -0.04634 -0.03670 2.07370 D37 -1.00633 -0.00032 -0.00749 -0.02108 -0.02857 -1.03490 D38 -2.17387 0.00011 0.00975 -0.04806 -0.03831 -2.21218 D39 0.99258 -0.00024 -0.00739 -0.02279 -0.03018 0.96239 Item Value Threshold Converged? Maximum Force 0.000367 0.000450 YES RMS Force 0.000136 0.000300 YES Maximum Displacement 0.050031 0.001800 NO RMS Displacement 0.012248 0.001200 NO Predicted change in Energy=-1.577854D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.257301 -0.316831 0.034146 2 1 0 -1.938554 0.229110 -0.867448 3 1 0 -3.356053 -0.274621 -0.012919 4 6 0 -1.792979 0.473831 1.267208 5 1 0 -2.144381 -0.025981 2.163534 6 1 0 -0.708493 0.481690 1.297442 7 6 0 -2.311918 1.919612 1.253547 8 1 0 -3.396495 1.912303 1.234982 9 1 0 -1.969808 2.415560 0.351287 10 6 0 -1.834048 2.715057 2.478325 11 1 0 -0.734448 2.669820 2.513143 12 1 0 -2.143943 2.175560 3.386239 13 6 0 -2.302838 4.107541 2.514228 14 1 0 -2.871950 4.526510 1.708684 15 6 0 -1.787428 -1.708923 -0.002424 16 1 0 -1.129691 -2.096756 0.749432 17 1 0 -2.060183 4.747655 3.336213 18 1 0 -2.088480 -2.369816 -0.787836 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.101146 0.000000 3 H 1.100570 1.730107 0.000000 4 C 1.536614 2.153564 2.154555 0.000000 5 H 2.152124 3.048654 2.503381 1.084756 0.000000 6 H 2.152292 2.502718 3.049365 1.084936 1.752034 7 C 2.547862 2.737849 2.740221 1.536154 2.154409 8 H 2.776474 3.062507 2.518240 2.154415 2.487357 9 H 2.765717 2.503369 3.048179 2.154181 3.045627 10 C 3.917333 4.169538 4.178632 2.547859 2.776453 11 H 4.169484 4.339970 4.682258 2.737738 3.062268 12 H 4.178683 4.682383 4.361981 2.740319 2.518292 13 C 5.072272 5.158552 5.167115 3.875418 4.151397 14 H 5.161378 5.096600 5.123391 4.217023 4.632647 15 C 1.469707 2.127693 2.125539 2.525155 2.766059 16 H 2.225145 2.945880 2.976246 2.704803 2.705067 17 H 6.049093 6.172748 6.174077 4.755813 4.916286 18 H 2.217859 2.604463 2.568478 3.520916 3.769253 6 7 8 9 10 6 H 0.000000 7 C 2.154186 0.000000 8 H 3.045638 1.084760 0.000000 9 H 2.495191 1.084932 1.752034 0.000000 10 C 2.765734 1.536611 2.152105 2.152306 0.000000 11 H 2.503301 2.153557 3.048610 2.502875 1.101081 12 H 3.048407 2.154554 2.503218 3.049403 1.100636 13 C 4.143585 2.525160 2.766157 2.766229 1.469715 14 H 4.605457 2.704940 2.708065 2.666926 2.225072 15 C 2.766322 3.875412 4.151331 4.143638 5.072266 16 H 2.669477 4.216990 4.631060 4.607094 5.161272 17 H 4.917531 3.521178 3.773609 3.789013 2.217784 18 H 3.792603 4.755666 4.913170 4.920519 6.048840 11 12 13 14 15 11 H 0.000000 12 H 1.730105 0.000000 13 C 2.127648 2.125605 0.000000 14 H 2.943359 2.978447 1.071599 0.000000 15 C 5.158511 5.167141 6.358493 6.556271 0.000000 16 H 5.097759 5.121928 6.556224 6.915437 1.071596 17 H 2.598541 2.573944 1.069714 1.832136 7.273808 18 H 6.174771 6.171419 7.273632 7.376025 1.069712 16 17 18 16 H 0.000000 17 H 7.375853 0.000000 18 H 1.832220 8.225993 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 16.3757144 1.2215335 1.1689246 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 227.2641147934 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.590575475 A.U. after 11 cycles Convg = 0.6462D-08 -V/T = 2.0012 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001070882 0.000714112 -0.000121113 2 1 0.000089552 0.000387856 0.000174658 3 1 0.000658927 -0.000076678 -0.000296352 4 6 -0.000546353 0.000370937 -0.000343526 5 1 -0.000142875 -0.000174635 0.000292319 6 1 0.000584294 0.000093534 0.000153099 7 6 0.000232242 -0.000479531 0.000538442 8 1 -0.000372149 -0.000003409 0.000006459 9 1 0.000125353 0.000155024 -0.000570246 10 6 -0.000094167 -0.001114150 0.000813503 11 1 0.000111988 -0.000300275 -0.000282172 12 1 0.000460115 0.000449220 -0.000396069 13 6 -0.000138474 0.000611398 -0.001761226 14 1 -0.000006009 -0.000681743 -0.000445738 15 6 0.000959164 -0.000343362 0.001296861 16 1 0.000254914 0.000774011 0.000267284 17 1 -0.000054903 0.000215790 0.001798588 18 1 -0.001050737 -0.000598101 -0.001124771 ------------------------------------------------------------------- Cartesian Forces: Max 0.001798588 RMS 0.000620921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001498738 RMS 0.000437577 Search for a local minimum. Step number 7 out of a maximum of 96 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 3 4 5 6 7 DE= -3.15D-05 DEPred=-1.58D-05 R= 2.00D+00 SS= 1.41D+00 RLast= 1.20D-01 DXNew= 1.4270D+00 3.5974D-01 Trust test= 2.00D+00 RLast= 1.20D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- -0.00669 0.00230 0.00237 0.00237 0.00237 Eigenvalues --- 0.00237 0.00361 0.03527 0.03530 0.03626 Eigenvalues --- 0.03636 0.04787 0.04788 0.04834 0.05231 Eigenvalues --- 0.08098 0.08128 0.08360 0.09526 0.09537 Eigenvalues --- 0.12047 0.12068 0.12601 0.13036 0.16000 Eigenvalues --- 0.16000 0.16110 0.20539 0.21857 0.21938 Eigenvalues --- 0.22997 0.25106 0.28447 0.28519 0.28519 Eigenvalues --- 0.31042 0.36264 0.36683 0.36821 0.37177 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37234 0.52079 0.59627 Use linear search instead of GDIIS. RFO step: Lambda=-6.85496380D-03 EMin=-6.68825259D-03 Mixed 1 eigenvectors in step. Raw Step.Grad= 6.36D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -1.12D-04. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.06190193 RMS(Int)= 0.00637758 Iteration 2 RMS(Cart)= 0.00586404 RMS(Int)= 0.00054858 Iteration 3 RMS(Cart)= 0.00007512 RMS(Int)= 0.00054234 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00054234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08086 0.00008 0.00000 -0.00339 -0.00339 2.07747 R2 2.07978 -0.00065 0.00000 -0.01461 -0.01461 2.06516 R3 2.90378 -0.00055 0.00000 -0.00685 -0.00685 2.89693 R4 2.77734 0.00020 0.00000 -0.00066 -0.00066 2.77668 R5 2.04989 0.00037 0.00000 0.00630 0.00630 2.05619 R6 2.05023 0.00059 0.00000 0.00983 0.00983 2.06006 R7 2.90291 -0.00117 0.00000 -0.01298 -0.01298 2.88993 R8 2.04990 0.00037 0.00000 0.00624 0.00624 2.05614 R9 2.05022 0.00058 0.00000 0.00987 0.00987 2.06010 R10 2.90377 -0.00056 0.00000 -0.00694 -0.00694 2.89683 R11 2.08074 0.00012 0.00000 -0.00345 -0.00345 2.07729 R12 2.07990 -0.00068 0.00000 -0.01438 -0.01438 2.06552 R13 2.77736 0.00019 0.00000 -0.00108 -0.00108 2.77627 R14 2.02503 0.00007 0.00000 0.00250 0.00250 2.02752 R15 2.02147 0.00150 0.00000 0.00384 0.00384 2.02531 R16 2.02502 0.00006 0.00000 0.00247 0.00247 2.02749 R17 2.02146 0.00149 0.00000 0.00382 0.00382 2.02528 A1 1.80798 -0.00018 0.00000 -0.00866 -0.00871 1.79926 A2 1.89068 0.00005 0.00000 -0.00220 -0.00203 1.88865 A3 1.93552 0.00061 0.00000 0.02681 0.02677 1.96229 A4 1.89258 0.00048 0.00000 0.01519 0.01515 1.90773 A5 1.93311 0.00020 0.00000 0.00049 0.00051 1.93362 A6 1.99406 -0.00106 0.00000 -0.02966 -0.02960 1.96446 A7 1.90508 0.00012 0.00000 0.00307 0.00307 1.90815 A8 1.90513 0.00020 0.00000 0.00450 0.00450 1.90963 A9 1.95526 -0.00040 0.00000 -0.00666 -0.00665 1.94861 A10 1.87981 -0.00008 0.00000 -0.00695 -0.00695 1.87287 A11 1.90876 0.00013 0.00000 0.00547 0.00548 1.91424 A12 1.90827 0.00004 0.00000 0.00050 0.00051 1.90878 A13 1.90876 0.00011 0.00000 0.00612 0.00613 1.91489 A14 1.90827 0.00005 0.00000 -0.00012 -0.00011 1.90816 A15 1.95526 -0.00040 0.00000 -0.00660 -0.00660 1.94866 A16 1.87981 -0.00008 0.00000 -0.00697 -0.00697 1.87284 A17 1.90505 0.00013 0.00000 0.00293 0.00293 1.90799 A18 1.90515 0.00019 0.00000 0.00458 0.00458 1.90973 A19 1.89074 0.00010 0.00000 -0.00481 -0.00465 1.88609 A20 1.89251 0.00042 0.00000 0.01803 0.01803 1.91054 A21 1.99406 -0.00107 0.00000 -0.02986 -0.02979 1.96426 A22 1.80797 -0.00019 0.00000 -0.00867 -0.00871 1.79926 A23 1.93552 0.00059 0.00000 0.02623 0.02614 1.96166 A24 1.93312 0.00022 0.00000 0.00108 0.00113 1.93426 A25 2.11936 -0.00070 0.00000 -0.02957 -0.03243 2.08693 A26 2.10990 -0.00024 0.00000 -0.00941 -0.01228 2.09763 A27 2.05347 0.00095 0.00000 0.03513 0.03223 2.08569 A28 2.11950 -0.00070 0.00000 -0.02803 -0.02809 2.09141 A29 2.11004 -0.00025 0.00000 -0.00816 -0.00822 2.10182 A30 2.05363 0.00095 0.00000 0.03629 0.03623 2.08986 D1 3.09133 -0.00005 0.00000 -0.00184 -0.00188 3.08945 D2 -1.14142 0.00004 0.00000 -0.00587 -0.00591 -1.14732 D3 0.97466 -0.00004 0.00000 -0.00649 -0.00654 0.96812 D4 1.14008 -0.00009 0.00000 0.00186 0.00184 1.14192 D5 -3.09266 0.00000 0.00000 -0.00216 -0.00218 -3.09485 D6 -0.97658 -0.00008 0.00000 -0.00279 -0.00282 -0.97940 D7 -1.02505 0.00003 0.00000 0.01050 0.01057 -1.01447 D8 1.02539 0.00012 0.00000 0.00648 0.00655 1.03194 D9 3.14148 0.00004 0.00000 0.00585 0.00592 -3.13579 D10 2.08235 -0.00033 0.00000 -0.16239 -0.16251 1.91984 D11 -1.05335 -0.00039 0.00000 -0.18325 -0.18337 -1.23672 D12 -2.20354 -0.00007 0.00000 -0.15687 -0.15688 -2.36042 D13 0.94395 -0.00014 0.00000 -0.17773 -0.17775 0.76620 D14 -0.06028 -0.00007 0.00000 -0.15836 -0.15822 -0.21850 D15 3.08721 -0.00014 0.00000 -0.17922 -0.17909 2.90813 D16 1.03873 0.00003 0.00000 0.03238 0.03238 1.07111 D17 -1.01565 0.00003 0.00000 0.03732 0.03732 -0.97833 D18 -3.12995 0.00002 0.00000 0.03594 0.03593 -3.09402 D19 -1.07582 0.00006 0.00000 0.02912 0.02913 -1.04669 D20 -3.13019 0.00005 0.00000 0.03406 0.03407 -3.09612 D21 1.03869 0.00004 0.00000 0.03268 0.03268 1.07137 D22 -3.13019 0.00005 0.00000 0.03405 0.03405 -3.09614 D23 1.09862 0.00005 0.00000 0.03899 0.03899 1.13761 D24 -1.01568 0.00003 0.00000 0.03761 0.03761 -0.97808 D25 0.97436 -0.00002 0.00000 -0.01112 -0.01118 0.96318 D26 -0.97688 -0.00006 0.00000 -0.00751 -0.00754 -0.98442 D27 3.14121 0.00008 0.00000 -0.00168 -0.00159 3.13962 D28 3.09101 -0.00005 0.00000 -0.00571 -0.00577 3.08524 D29 1.13977 -0.00009 0.00000 -0.00210 -0.00213 1.13764 D30 -1.02532 0.00005 0.00000 0.00373 0.00382 -1.02150 D31 -1.14174 0.00005 0.00000 -0.00980 -0.00985 -1.15159 D32 -3.09298 0.00000 0.00000 -0.00619 -0.00622 -3.09919 D33 1.02512 0.00014 0.00000 -0.00036 -0.00027 1.02485 D34 -0.06900 0.00004 0.00000 -0.21707 -0.21679 -0.28579 D35 3.10558 -0.00043 0.00000 -0.07683 -0.07684 3.02874 D36 2.07370 -0.00015 0.00000 -0.22516 -0.22515 1.84856 D37 -1.03490 -0.00062 0.00000 -0.08492 -0.08519 -1.12010 D38 -2.21218 0.00010 0.00000 -0.21965 -0.21952 -2.43170 D39 0.96239 -0.00037 0.00000 -0.07941 -0.07957 0.88283 Item Value Threshold Converged? Maximum Force 0.001499 0.000450 NO RMS Force 0.000438 0.000300 NO Maximum Displacement 0.277318 0.001800 NO RMS Displacement 0.063960 0.001200 NO Predicted change in Energy=-1.836525D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.257487 -0.293732 0.020122 2 1 0 -1.933376 0.273875 -0.863816 3 1 0 -3.347508 -0.263124 -0.052068 4 6 0 -1.810744 0.471436 1.271119 5 1 0 -2.168685 -0.047747 2.157833 6 1 0 -0.721732 0.482702 1.319353 7 6 0 -2.333171 1.908717 1.269872 8 1 0 -3.421222 1.903775 1.268366 9 1 0 -2.009885 2.409370 0.357034 10 6 0 -1.831266 2.693971 2.486985 11 1 0 -0.733586 2.636732 2.500583 12 1 0 -2.117850 2.169640 3.402220 13 6 0 -2.319753 4.079420 2.503981 14 1 0 -2.725200 4.508951 1.608285 15 6 0 -1.772558 -1.680677 0.004624 16 1 0 -1.018028 -1.990043 0.701831 17 1 0 -2.129447 4.707547 3.351259 18 1 0 -2.177493 -2.389490 -0.689798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.099351 0.000000 3 H 1.092838 1.716704 0.000000 4 C 1.532988 2.147560 2.156860 0.000000 5 H 2.153648 3.047814 2.513896 1.088088 0.000000 6 H 2.156246 2.505577 3.054792 1.090139 1.754451 7 C 2.533453 2.717566 2.737389 1.529284 2.154828 8 H 2.782343 3.068625 2.538589 2.155283 2.483635 9 H 2.735247 2.461029 3.016426 2.151928 3.050494 10 C 3.897877 4.134629 4.182128 2.533459 2.781944 11 H 4.130688 4.282729 4.664524 2.712999 3.063236 12 H 4.186441 4.671939 4.400285 2.742227 2.543205 13 C 5.029701 5.096421 5.142699 3.846633 4.144412 14 H 5.080038 4.967306 5.090849 4.153485 4.623334 15 C 1.469358 2.144837 2.119702 2.497410 2.731243 16 H 2.208722 2.900765 2.996179 2.647898 2.686348 17 H 6.010463 6.120682 6.146046 4.730031 4.902921 18 H 2.214178 2.680184 2.509396 3.487778 3.686847 6 7 8 9 10 6 H 0.000000 7 C 2.152373 0.000000 8 H 3.051115 1.088063 0.000000 9 H 2.509471 1.090155 1.754430 0.000000 10 C 2.735716 1.532937 2.153463 2.156291 0.000000 11 H 2.456683 2.145537 3.046141 2.505082 1.099256 12 H 3.022126 2.159017 2.514518 3.056515 1.093028 13 C 4.110158 2.497029 2.733754 2.737602 1.469141 14 H 4.506446 2.651306 2.717892 2.546673 2.205761 15 C 2.740978 3.846933 4.142878 4.112056 5.030220 16 H 2.565851 4.153625 4.610653 4.522996 5.078200 17 H 4.894857 3.493870 3.724012 3.776413 2.211418 18 H 3.795446 4.726428 4.879897 4.914570 6.004448 11 12 13 14 15 11 H 0.000000 12 H 1.716774 0.000000 13 C 2.144128 2.120108 0.000000 14 H 2.875400 3.009893 1.072920 0.000000 15 C 5.094046 5.146633 6.302772 6.464577 0.000000 16 H 4.972270 5.079830 6.463792 6.780340 1.072903 17 H 2.638248 2.538445 1.071747 1.852653 7.220578 18 H 6.125872 6.126487 7.215764 7.291753 1.071732 16 17 18 16 H 0.000000 17 H 7.287828 0.000000 18 H 1.854871 8.167031 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 16.0786398 1.2428806 1.1874669 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 228.1560885736 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.590811825 A.U. after 14 cycles Convg = 0.4163D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001373007 -0.002870867 0.000946685 2 1 0.003128471 0.000533007 -0.001157212 3 1 -0.002543715 -0.000839463 0.000491205 4 6 0.000345624 0.000039473 0.002794530 5 1 -0.000072166 0.001207306 -0.002418010 6 1 -0.002523087 0.000127848 -0.000711728 7 6 -0.002513711 -0.000887630 -0.001447345 8 1 0.002486611 -0.000336872 0.000811469 9 1 -0.000139808 -0.001021818 0.002502197 10 6 -0.002733255 0.002482393 -0.000473881 11 1 0.002667391 0.001584988 -0.002048104 12 1 -0.001562887 -0.000919963 0.001771930 13 6 0.007270127 0.000075857 -0.000867528 14 1 -0.000208647 0.002173832 0.002316372 15 6 -0.001367972 0.001628815 -0.001732174 16 1 0.000112387 -0.001980988 -0.002969234 17 1 -0.004705169 0.000848209 0.000143888 18 1 0.000986799 -0.001844128 0.002046942 ------------------------------------------------------------------- Cartesian Forces: Max 0.007270127 RMS 0.002041412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.005834750 RMS 0.001937456 Search for a local minimum. Step number 8 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 ITU= 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00231 0.00237 0.00237 0.00237 Eigenvalues --- 0.00239 0.01424 0.03546 0.03549 0.03769 Eigenvalues --- 0.03800 0.04782 0.04835 0.04897 0.05249 Eigenvalues --- 0.08083 0.08154 0.09234 0.09266 0.12009 Eigenvalues --- 0.12034 0.12454 0.12873 0.15739 0.16000 Eigenvalues --- 0.16013 0.16287 0.21567 0.21800 0.21913 Eigenvalues --- 0.24300 0.27206 0.28515 0.28519 0.28566 Eigenvalues --- 0.36172 0.36672 0.36821 0.37158 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.52051 0.59616 0.72113 RFO step: Lambda=-1.24246049D-03 EMin= 1.06458248D-04 Quartic linear search produced a step of -0.20460. Iteration 1 RMS(Cart)= 0.06312240 RMS(Int)= 0.00456875 Iteration 2 RMS(Cart)= 0.00471484 RMS(Int)= 0.00008823 Iteration 3 RMS(Cart)= 0.00002232 RMS(Int)= 0.00008572 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008572 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07747 0.00213 0.00069 0.00055 0.00124 2.07871 R2 2.06516 0.00248 0.00299 -0.01397 -0.01098 2.05419 R3 2.89693 0.00413 0.00140 -0.00321 -0.00181 2.89512 R4 2.77668 0.00201 0.00013 0.00115 0.00129 2.77797 R5 2.05619 -0.00252 -0.00129 0.00400 0.00272 2.05890 R6 2.06006 -0.00255 -0.00201 0.00859 0.00658 2.06664 R7 2.88993 0.00356 0.00266 -0.01091 -0.00826 2.88167 R8 2.05614 -0.00249 -0.00128 0.00396 0.00268 2.05882 R9 2.06010 -0.00261 -0.00202 0.00861 0.00659 2.06668 R10 2.89683 0.00411 0.00142 -0.00333 -0.00191 2.89492 R11 2.07729 0.00256 0.00071 0.00063 0.00134 2.07863 R12 2.06552 0.00233 0.00294 -0.01370 -0.01076 2.05476 R13 2.77627 0.00216 0.00022 0.00064 0.00086 2.77714 R14 2.02752 -0.00098 -0.00051 0.00177 0.00126 2.02878 R15 2.02531 -0.00022 -0.00079 0.00565 0.00486 2.03017 R16 2.02749 -0.00128 -0.00051 0.00162 0.00112 2.02861 R17 2.02528 -0.00048 -0.00078 0.00555 0.00477 2.03005 A1 1.79926 0.00185 0.00178 -0.00342 -0.00161 1.79765 A2 1.88865 -0.00166 0.00042 -0.00729 -0.00682 1.88183 A3 1.96229 -0.00255 -0.00548 0.02673 0.02123 1.98352 A4 1.90773 -0.00208 -0.00310 0.01517 0.01203 1.91976 A5 1.93362 -0.00184 -0.00010 -0.00524 -0.00533 1.92829 A6 1.96446 0.00583 0.00606 -0.02387 -0.01781 1.94665 A7 1.90815 -0.00115 -0.00063 0.00178 0.00115 1.90931 A8 1.90963 -0.00135 -0.00092 0.00338 0.00246 1.91208 A9 1.94861 0.00355 0.00136 -0.00385 -0.00249 1.94612 A10 1.87287 0.00097 0.00142 -0.00379 -0.00237 1.87050 A11 1.91424 -0.00110 -0.00112 0.00444 0.00332 1.91756 A12 1.90878 -0.00103 -0.00010 -0.00197 -0.00207 1.90671 A13 1.91489 -0.00128 -0.00125 0.00489 0.00363 1.91852 A14 1.90816 -0.00086 0.00002 -0.00233 -0.00231 1.90584 A15 1.94866 0.00366 0.00135 -0.00369 -0.00234 1.94633 A16 1.87284 0.00098 0.00143 -0.00385 -0.00242 1.87043 A17 1.90799 -0.00107 -0.00060 0.00167 0.00106 1.90905 A18 1.90973 -0.00153 -0.00094 0.00331 0.00237 1.91210 A19 1.88609 -0.00106 0.00095 -0.00901 -0.00800 1.87809 A20 1.91054 -0.00267 -0.00369 0.01715 0.01343 1.92398 A21 1.96426 0.00565 0.00610 -0.02426 -0.01816 1.94610 A22 1.79926 0.00183 0.00178 -0.00339 -0.00158 1.79768 A23 1.96166 -0.00262 -0.00535 0.02650 0.02112 1.98278 A24 1.93426 -0.00156 -0.00023 -0.00481 -0.00503 1.92923 A25 2.08693 0.00233 0.00664 -0.02317 -0.01610 2.07083 A26 2.09763 0.00200 0.00251 -0.00453 -0.00159 2.09604 A27 2.08569 -0.00387 -0.00659 0.02885 0.02270 2.10839 A28 2.09141 0.00222 0.00575 -0.02332 -0.01764 2.07377 A29 2.10182 0.00158 0.00168 -0.00537 -0.00375 2.09807 A30 2.08986 -0.00380 -0.00741 0.02832 0.02083 2.11069 D1 3.08945 0.00035 0.00039 -0.00298 -0.00262 3.08683 D2 -1.14732 0.00008 0.00121 -0.00457 -0.00339 -1.15071 D3 0.96812 0.00019 0.00134 -0.00726 -0.00595 0.96217 D4 1.14192 0.00006 -0.00038 -0.00276 -0.00315 1.13878 D5 -3.09485 -0.00022 0.00045 -0.00435 -0.00392 -3.09876 D6 -0.97940 -0.00011 0.00058 -0.00705 -0.00648 -0.98588 D7 -1.01447 -0.00012 -0.00216 0.00951 0.00738 -1.00709 D8 1.03194 -0.00039 -0.00134 0.00792 0.00661 1.03856 D9 -3.13579 -0.00028 -0.00121 0.00523 0.00405 -3.13174 D10 1.91984 -0.00067 0.03325 -0.20089 -0.16767 1.75217 D11 -1.23672 -0.00041 0.03752 -0.22884 -0.19135 -1.42807 D12 -2.36042 -0.00109 0.03210 -0.19217 -0.16010 -2.52053 D13 0.76620 -0.00083 0.03637 -0.22012 -0.18378 0.58242 D14 -0.21850 -0.00096 0.03237 -0.19347 -0.16103 -0.37953 D15 2.90813 -0.00070 0.03664 -0.22142 -0.18471 2.72341 D16 1.07111 0.00014 -0.00662 0.04075 0.03412 1.10523 D17 -0.97833 0.00020 -0.00764 0.04393 0.03630 -0.94203 D18 -3.09402 0.00033 -0.00735 0.04375 0.03640 -3.05762 D19 -1.04669 -0.00001 -0.00596 0.03801 0.03204 -1.01464 D20 -3.09612 0.00005 -0.00697 0.04119 0.03422 -3.06190 D21 1.07137 0.00018 -0.00669 0.04101 0.03432 1.10570 D22 -3.09614 0.00006 -0.00697 0.04116 0.03420 -3.06194 D23 1.13761 0.00012 -0.00798 0.04435 0.03637 1.17398 D24 -0.97808 0.00025 -0.00769 0.04417 0.03647 -0.94160 D25 0.96318 0.00030 0.00229 -0.00697 -0.00471 0.95847 D26 -0.98442 0.00002 0.00154 -0.00684 -0.00530 -0.98973 D27 3.13962 0.00003 0.00033 0.00379 0.00416 -3.13941 D28 3.08524 0.00035 0.00118 -0.00210 -0.00094 3.08430 D29 1.13764 0.00007 0.00044 -0.00196 -0.00154 1.13610 D30 -1.02150 0.00009 -0.00078 0.00867 0.00792 -1.01358 D31 -1.15159 0.00003 0.00202 -0.00387 -0.00188 -1.15347 D32 -3.09919 -0.00025 0.00127 -0.00374 -0.00247 -3.10167 D33 1.02485 -0.00023 0.00005 0.00689 0.00699 1.03184 D34 -0.28579 -0.00024 0.04435 -0.19965 -0.15524 -0.44103 D35 3.02874 -0.00290 0.01572 -0.21017 -0.19437 2.83438 D36 1.84856 0.00063 0.04606 -0.20979 -0.16378 1.68478 D37 -1.12010 -0.00203 0.01743 -0.22031 -0.20290 -1.32300 D38 -2.43170 0.00032 0.04491 -0.20088 -0.15602 -2.58772 D39 0.88283 -0.00234 0.01628 -0.21140 -0.19514 0.68769 Item Value Threshold Converged? Maximum Force 0.005835 0.000450 NO RMS Force 0.001937 0.000300 NO Maximum Displacement 0.271590 0.001800 NO RMS Displacement 0.063404 0.001200 NO Predicted change in Energy=-9.781173D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.254878 -0.279607 0.008083 2 1 0 -1.917135 0.305477 -0.860031 3 1 0 -3.337442 -0.256180 -0.087507 4 6 0 -1.824451 0.468506 1.273857 5 1 0 -2.195162 -0.061116 2.150863 6 1 0 -0.732875 0.478170 1.339986 7 6 0 -2.341018 1.903256 1.278117 8 1 0 -3.430381 1.905580 1.294087 9 1 0 -2.030657 2.399944 0.354522 10 6 0 -1.813258 2.686856 2.484033 11 1 0 -0.715647 2.615918 2.472428 12 1 0 -2.081322 2.180471 3.408159 13 6 0 -2.313622 4.068638 2.489458 14 1 0 -2.599518 4.516226 1.556444 15 6 0 -1.768499 -1.666851 0.009495 16 1 0 -0.927123 -1.919571 0.626429 17 1 0 -2.273166 4.652674 3.390250 18 1 0 -2.272838 -2.417067 -0.570890 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.100007 0.000000 3 H 1.087029 1.711585 0.000000 4 C 1.532033 2.142112 2.160468 0.000000 5 H 2.154718 3.045845 2.520546 1.089525 0.000000 6 H 2.159788 2.504469 3.059538 1.093620 1.756882 7 C 2.526915 2.702637 2.742435 1.524916 2.154464 8 H 2.794755 3.080659 2.567225 2.155134 2.475424 9 H 2.711142 2.423802 2.993003 2.148989 3.051348 10 C 3.889120 4.106643 4.194927 2.527000 2.794316 11 H 4.101986 4.229301 4.655751 2.697665 3.075529 12 H 4.200312 4.664761 4.442385 2.748100 2.572638 13 C 5.006787 5.053479 5.137412 3.831179 4.145305 14 H 5.051358 4.902591 5.101271 4.130935 4.633454 15 C 1.470038 2.160613 2.112104 2.482235 2.710329 16 H 2.198810 2.853161 3.014335 2.631971 2.717661 17 H 5.980534 6.090136 6.109363 4.710385 4.874626 18 H 2.214557 2.760864 2.456924 3.454080 3.600621 6 7 8 9 10 6 H 0.000000 7 C 2.149609 0.000000 8 H 3.052235 1.089483 0.000000 9 H 2.519642 1.093641 1.756817 0.000000 10 C 2.711892 1.531924 2.154402 2.159722 0.000000 11 H 2.419232 2.139181 3.043493 2.502284 1.099963 12 H 2.998912 2.163647 2.522861 3.061934 1.087333 13 C 4.087971 2.481326 2.711989 2.724438 1.469598 14 H 4.453886 2.640436 2.752206 2.499374 2.196639 15 C 2.728340 3.831820 4.144187 4.089816 5.008004 16 H 2.509196 4.127687 4.619940 4.466535 5.045305 17 H 4.899240 3.467709 3.644115 3.788040 2.212958 18 H 3.795435 4.699857 4.848022 4.911072 5.966053 11 12 13 14 15 11 H 0.000000 12 H 1.711805 0.000000 13 C 2.159679 2.112618 0.000000 14 H 2.828281 3.025414 1.073585 0.000000 15 C 5.051400 5.143021 6.272417 6.427604 0.000000 16 H 4.901336 5.087292 6.422765 6.714263 1.073494 17 H 2.723351 2.479700 1.074319 1.867610 7.184747 18 H 6.084205 6.083326 7.171594 7.259671 1.074257 16 17 18 16 H 0.000000 17 H 7.255684 0.000000 18 H 1.868695 8.103817 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 15.8641062 1.2540184 1.1981122 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 228.5778688337 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.592697765 A.U. after 14 cycles Convg = 0.8038D-08 -V/T = 2.0010 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001916450 -0.005693084 -0.003191800 2 1 0.004902786 -0.000206457 -0.000568653 3 1 -0.004485975 -0.000922667 0.000962536 4 6 0.002022762 -0.000983230 0.007522837 5 1 0.000138044 0.002003687 -0.003785315 6 1 -0.004469919 -0.000162704 -0.001229108 7 6 -0.006335195 -0.000671562 -0.004978115 8 1 0.004068324 -0.000531504 0.001106553 9 1 -0.000526291 -0.001524153 0.004454031 10 6 -0.000681430 0.006784255 0.001648964 11 1 0.002549783 0.002856047 -0.003433384 12 1 -0.002739659 -0.001898977 0.003069885 13 6 0.009208386 -0.002272153 0.001356152 14 1 0.000499698 0.004044800 0.003640456 15 6 -0.002796593 0.004044617 -0.003348035 16 1 0.000057669 -0.003862947 -0.004712870 17 1 -0.006103831 0.000531478 -0.003219168 18 1 0.002774991 -0.001535448 0.004705033 ------------------------------------------------------------------- Cartesian Forces: Max 0.009208386 RMS 0.003523590 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008490992 RMS 0.003005755 Search for a local minimum. Step number 9 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.89D-03 DEPred=-9.78D-04 R= 1.93D+00 SS= 1.41D+00 RLast= 6.26D-01 DXNew= 1.4270D+00 1.8784D+00 Trust test= 1.93D+00 RLast= 6.26D-01 DXMaxT set to 1.43D+00 ITU= 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00495 0.00173 0.00233 0.00237 0.00237 Eigenvalues --- 0.00238 0.00240 0.03544 0.03554 0.03849 Eigenvalues --- 0.03861 0.04405 0.04781 0.04858 0.05265 Eigenvalues --- 0.08066 0.08125 0.09003 0.09094 0.10187 Eigenvalues --- 0.12014 0.12026 0.12472 0.12756 0.15998 Eigenvalues --- 0.16001 0.16101 0.21336 0.21764 0.21903 Eigenvalues --- 0.23621 0.25457 0.27084 0.28516 0.28519 Eigenvalues --- 0.31876 0.35820 0.36609 0.36721 0.37163 Eigenvalues --- 0.37229 0.37230 0.37230 0.37230 0.37231 Eigenvalues --- 0.37236 0.51444 0.59627 RFO step: Lambda=-1.25521390D-02 EMin=-4.95361964D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.09026235 RMS(Int)= 0.04975907 Iteration 2 RMS(Cart)= 0.03761497 RMS(Int)= 0.01047312 Iteration 3 RMS(Cart)= 0.00952941 RMS(Int)= 0.00336420 Iteration 4 RMS(Cart)= 0.00023063 RMS(Int)= 0.00335465 Iteration 5 RMS(Cart)= 0.00000105 RMS(Int)= 0.00335465 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00335465 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07871 0.00184 0.00000 0.01469 0.01469 2.09340 R2 2.05419 0.00436 0.00000 0.02141 0.02141 2.07559 R3 2.89512 0.00841 0.00000 0.08022 0.08022 2.97534 R4 2.77797 0.00129 0.00000 -0.01027 -0.01027 2.76770 R5 2.05890 -0.00407 0.00000 -0.02797 -0.02797 2.03094 R6 2.06664 -0.00454 0.00000 -0.02659 -0.02659 2.04006 R7 2.88167 0.00692 0.00000 0.04613 0.04613 2.92780 R8 2.05882 -0.00405 0.00000 -0.02814 -0.02814 2.03068 R9 2.06668 -0.00460 0.00000 -0.02693 -0.02693 2.03975 R10 2.89492 0.00849 0.00000 0.08201 0.08201 2.97693 R11 2.07863 0.00240 0.00000 0.01786 0.01786 2.09649 R12 2.05476 0.00417 0.00000 0.01997 0.01997 2.07473 R13 2.77714 0.00095 0.00000 -0.02023 -0.02023 2.75690 R14 2.02878 -0.00161 0.00000 -0.01000 -0.01000 2.01879 R15 2.03017 -0.00264 0.00000 -0.01139 -0.01139 2.01878 R16 2.02861 -0.00175 0.00000 -0.00808 -0.00808 2.02053 R17 2.03005 -0.00277 0.00000 -0.01044 -0.01044 2.01961 A1 1.79765 0.00284 0.00000 0.07522 0.07542 1.87307 A2 1.88183 -0.00165 0.00000 -0.01670 -0.01670 1.86513 A3 1.98352 -0.00393 0.00000 -0.03528 -0.03523 1.94829 A4 1.91976 -0.00348 0.00000 -0.03474 -0.03468 1.88508 A5 1.92829 -0.00183 0.00000 -0.00757 -0.00745 1.92084 A6 1.94665 0.00746 0.00000 0.02086 0.02088 1.96752 A7 1.90931 -0.00146 0.00000 -0.00250 -0.00250 1.90680 A8 1.91208 -0.00215 0.00000 -0.02520 -0.02516 1.88692 A9 1.94612 0.00484 0.00000 0.01762 0.01765 1.96378 A10 1.87050 0.00131 0.00000 0.02448 0.02448 1.89498 A11 1.91756 -0.00155 0.00000 -0.00628 -0.00630 1.91126 A12 1.90671 -0.00114 0.00000 -0.00798 -0.00790 1.89881 A13 1.91852 -0.00176 0.00000 -0.00958 -0.00959 1.90893 A14 1.90584 -0.00096 0.00000 -0.00413 -0.00403 1.90182 A15 1.94633 0.00497 0.00000 0.01845 0.01850 1.96483 A16 1.87043 0.00133 0.00000 0.02438 0.02438 1.89480 A17 1.90905 -0.00138 0.00000 -0.00173 -0.00171 1.90734 A18 1.91210 -0.00236 0.00000 -0.02731 -0.02727 1.88483 A19 1.87809 -0.00098 0.00000 -0.00218 -0.00201 1.87607 A20 1.92398 -0.00410 0.00000 -0.04676 -0.04673 1.87725 A21 1.94610 0.00726 0.00000 0.01986 0.01983 1.96594 A22 1.79768 0.00280 0.00000 0.07487 0.07519 1.87287 A23 1.98278 -0.00400 0.00000 -0.03266 -0.03259 1.95018 A24 1.92923 -0.00157 0.00000 -0.01154 -0.01162 1.91761 A25 2.07083 0.00390 0.00000 0.07562 0.05785 2.12868 A26 2.09604 0.00281 0.00000 0.04503 0.02725 2.12329 A27 2.10839 -0.00637 0.00000 -0.07789 -0.09604 2.01235 A28 2.07377 0.00401 0.00000 0.06817 0.06800 2.14177 A29 2.09807 0.00243 0.00000 0.03029 0.03013 2.12819 A30 2.11069 -0.00642 0.00000 -0.09733 -0.09750 2.01320 D1 3.08683 0.00078 0.00000 0.01128 0.01126 3.09809 D2 -1.15071 0.00028 0.00000 0.02483 0.02483 -1.12588 D3 0.96217 0.00055 0.00000 0.00931 0.00926 0.97144 D4 1.13878 0.00002 0.00000 -0.05116 -0.05114 1.08763 D5 -3.09876 -0.00048 0.00000 -0.03760 -0.03757 -3.13634 D6 -0.98588 -0.00022 0.00000 -0.05312 -0.05314 -1.03902 D7 -1.00709 -0.00034 0.00000 -0.03133 -0.03132 -1.03841 D8 1.03856 -0.00084 0.00000 -0.01778 -0.01775 1.02081 D9 -3.13174 -0.00057 0.00000 -0.03330 -0.03332 3.11813 D10 1.75217 -0.00147 0.00000 -0.30126 -0.30120 1.45097 D11 -1.42807 -0.00107 0.00000 -0.27039 -0.27032 -1.69839 D12 -2.52053 -0.00155 0.00000 -0.23371 -0.23376 -2.75429 D13 0.58242 -0.00114 0.00000 -0.20283 -0.20288 0.37954 D14 -0.37953 -0.00210 0.00000 -0.26904 -0.26906 -0.64859 D15 2.72341 -0.00169 0.00000 -0.23817 -0.23818 2.48523 D16 1.10523 0.00036 0.00000 0.05016 0.05017 1.15539 D17 -0.94203 0.00032 0.00000 0.02860 0.02860 -0.91343 D18 -3.05762 0.00072 0.00000 0.05371 0.05369 -3.00393 D19 -1.01464 0.00004 0.00000 0.04590 0.04591 -0.96873 D20 -3.06190 0.00001 0.00000 0.02434 0.02435 -3.03756 D21 1.10570 0.00041 0.00000 0.04945 0.04944 1.15513 D22 -3.06194 0.00002 0.00000 0.02458 0.02459 -3.03736 D23 1.17398 -0.00002 0.00000 0.00302 0.00302 1.17700 D24 -0.94160 0.00038 0.00000 0.02813 0.02811 -0.91350 D25 0.95847 0.00065 0.00000 0.01672 0.01661 0.97507 D26 -0.98973 -0.00012 0.00000 -0.04709 -0.04703 -1.03676 D27 -3.13941 -0.00026 0.00000 -0.01289 -0.01295 3.13082 D28 3.08430 0.00077 0.00000 0.01561 0.01554 3.09984 D29 1.13610 0.00000 0.00000 -0.04820 -0.04809 1.08801 D30 -1.01358 -0.00014 0.00000 -0.01400 -0.01402 -1.02760 D31 -1.15347 0.00022 0.00000 0.02828 0.02824 -1.12524 D32 -3.10167 -0.00056 0.00000 -0.03553 -0.03540 -3.13707 D33 1.03184 -0.00070 0.00000 -0.00133 -0.00132 1.03051 D34 -0.44103 -0.00143 0.00000 -0.11341 -0.11442 -0.55545 D35 2.83438 -0.00377 0.00000 -0.46654 -0.46546 2.36891 D36 1.68478 -0.00014 0.00000 -0.12520 -0.12624 1.55854 D37 -1.32300 -0.00249 0.00000 -0.47833 -0.47729 -1.80028 D38 -2.58772 -0.00014 0.00000 -0.05909 -0.06017 -2.64788 D39 0.68769 -0.00249 0.00000 -0.41222 -0.41121 0.27648 Item Value Threshold Converged? Maximum Force 0.008491 0.000450 NO RMS Force 0.003006 0.000300 NO Maximum Displacement 0.545821 0.001800 NO RMS Displacement 0.113703 0.001200 NO Predicted change in Energy=-1.307362D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.261074 -0.324635 -0.014519 2 1 0 -1.872552 0.262068 -0.870093 3 1 0 -3.357246 -0.316370 -0.083267 4 6 0 -1.849601 0.448489 1.293902 5 1 0 -2.246566 -0.066632 2.149534 6 1 0 -0.772102 0.446008 1.360382 7 6 0 -2.346502 1.915965 1.297007 8 1 0 -3.420284 1.928641 1.336697 9 1 0 -2.030736 2.395197 0.382836 10 6 0 -1.771420 2.746655 2.505672 11 1 0 -0.665041 2.677736 2.461220 12 1 0 -2.092651 2.250754 3.431027 13 6 0 -2.227025 4.132574 2.501877 14 1 0 -2.430396 4.658560 1.594554 15 6 0 -1.766825 -1.703149 -0.036408 16 1 0 -0.810801 -1.980527 0.353862 17 1 0 -2.562002 4.615072 3.394197 18 1 0 -2.346164 -2.505085 -0.440698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.107781 0.000000 3 H 1.098357 1.777077 0.000000 4 C 1.574483 2.172131 2.180504 0.000000 5 H 2.179427 3.060405 2.506269 1.074726 0.000000 6 H 2.168244 2.493961 3.057501 1.079551 1.749172 7 C 2.597631 2.767007 2.812487 1.549324 2.160435 8 H 2.871725 3.169047 2.657131 2.158640 2.453453 9 H 2.758339 2.478930 3.054419 2.156971 3.037829 10 C 4.002992 4.192755 4.312723 2.599243 2.875270 11 H 4.206048 4.288494 4.763093 2.781251 3.182754 12 H 4.304972 4.743728 4.532063 2.806161 2.652582 13 C 5.118606 5.145547 5.268157 3.895399 4.214007 14 H 5.239277 5.070977 5.331422 4.260564 4.761222 15 C 1.464603 2.137355 2.110638 2.531032 2.772487 16 H 2.231809 2.766697 3.073253 2.804086 2.991463 17 H 6.009210 6.132548 6.086402 4.720081 4.854589 18 H 2.223337 2.840039 2.437317 3.461070 3.558830 6 7 8 9 10 6 H 0.000000 7 C 2.154884 0.000000 8 H 3.035067 1.074590 0.000000 9 H 2.517756 1.079389 1.748819 0.000000 10 C 2.757409 1.575321 2.180460 2.167302 0.000000 11 H 2.490767 2.182430 3.068723 2.502925 1.109414 12 H 3.047709 2.174987 2.500518 3.052239 1.097902 13 C 4.124389 2.525736 2.763844 2.747243 1.458891 14 H 4.533251 2.759964 2.915274 2.598230 2.218055 15 C 2.749431 3.900257 4.220100 4.128178 5.124739 16 H 2.627289 4.293081 4.801766 4.542691 5.281981 17 H 4.972046 3.424883 3.490969 3.778674 2.214831 18 H 3.798751 4.750294 4.895997 4.979002 6.049148 11 12 13 14 15 11 H 0.000000 12 H 1.777895 0.000000 13 C 2.134947 2.103003 0.000000 14 H 2.791282 3.047004 1.068296 0.000000 15 C 5.161805 5.269025 6.380465 6.600886 0.000000 16 H 5.114843 5.386634 6.632470 6.945493 1.069220 17 H 2.867433 2.410735 1.068292 1.804973 7.233344 18 H 6.173243 6.137795 7.261643 7.447627 1.068731 16 17 18 16 H 0.000000 17 H 7.470760 0.000000 18 H 1.806606 8.090094 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 15.7819631 1.2004315 1.1539894 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 225.7409849001 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.599221844 A.U. after 15 cycles Convg = 0.5389D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005302945 0.001689327 -0.004072720 2 1 -0.002504602 0.000692821 0.006296374 3 1 0.007634448 0.000781707 -0.004855174 4 6 0.000141928 0.006617558 -0.001370652 5 1 -0.002201585 -0.004149293 0.003243998 6 1 0.004604808 -0.000656059 0.001708906 7 6 0.005271337 -0.004892721 -0.000715400 8 1 -0.005496744 0.001864067 0.001590853 9 1 -0.000045467 0.001813986 -0.004872140 10 6 0.004884984 -0.007944968 0.006754525 11 1 -0.007229944 -0.004296603 -0.002018469 12 1 0.007549720 0.003890621 -0.003130218 13 6 -0.009894732 0.001063496 -0.001191521 14 1 0.006525740 0.001096355 -0.005386767 15 6 -0.000454492 -0.000480615 0.001894479 16 1 0.004819773 0.005028146 -0.000795515 17 1 -0.002218697 -0.001510678 0.003868593 18 1 -0.006083529 -0.000607147 0.003050848 ------------------------------------------------------------------- Cartesian Forces: Max 0.009894732 RMS 0.004258733 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009466430 RMS 0.003493090 Search for a local minimum. Step number 10 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 9 10 DE= -6.52D-03 DEPred=-1.31D-02 R= 4.99D-01 Trust test= 4.99D-01 RLast= 1.07D+00 DXMaxT set to 1.43D+00 ITU= 0 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00234 0.00236 0.00237 0.00237 Eigenvalues --- 0.00389 0.01064 0.03514 0.03536 0.03946 Eigenvalues --- 0.03963 0.04805 0.04822 0.04899 0.05387 Eigenvalues --- 0.08179 0.08287 0.09090 0.09109 0.12077 Eigenvalues --- 0.12119 0.12351 0.12768 0.15919 0.16009 Eigenvalues --- 0.16068 0.16438 0.21663 0.21974 0.21988 Eigenvalues --- 0.24104 0.25541 0.28519 0.28592 0.28812 Eigenvalues --- 0.35848 0.36608 0.36865 0.37164 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37232 0.37273 Eigenvalues --- 0.51384 0.59628 1.85811 RFO step: Lambda=-4.42511471D-03 EMin= 2.20783238D-03 Quartic linear search produced a step of 0.05929. Iteration 1 RMS(Cart)= 0.05742233 RMS(Int)= 0.01412632 Iteration 2 RMS(Cart)= 0.01225942 RMS(Int)= 0.00172049 Iteration 3 RMS(Cart)= 0.00033110 RMS(Int)= 0.00168242 Iteration 4 RMS(Cart)= 0.00000039 RMS(Int)= 0.00168242 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.09340 -0.00537 0.00087 -0.00746 -0.00659 2.08681 R2 2.07559 -0.00731 0.00127 -0.00079 0.00048 2.07607 R3 2.97534 -0.00426 0.00476 0.04603 0.05078 3.02613 R4 2.76770 -0.00435 -0.00061 -0.01782 -0.01843 2.74927 R5 2.03094 0.00538 -0.00166 -0.00676 -0.00842 2.02252 R6 2.04006 0.00470 -0.00158 -0.00979 -0.01136 2.02869 R7 2.92780 -0.00825 0.00273 0.01345 0.01619 2.94399 R8 2.03068 0.00557 -0.00167 -0.00629 -0.00796 2.02272 R9 2.03975 0.00492 -0.00160 -0.00955 -0.01115 2.02860 R10 2.97693 -0.00505 0.00486 0.04435 0.04921 3.02614 R11 2.09649 -0.00686 0.00106 -0.00834 -0.00729 2.08920 R12 2.07473 -0.00660 0.00118 -0.00019 0.00100 2.07573 R13 2.75690 0.00237 -0.00120 0.00011 -0.00109 2.75581 R14 2.01879 0.00387 -0.00059 0.00276 0.00217 2.02096 R15 2.01878 0.00324 -0.00068 -0.01151 -0.01218 2.00660 R16 2.02053 0.00271 -0.00048 0.00004 -0.00044 2.02009 R17 2.01961 0.00260 -0.00062 -0.01243 -0.01305 2.00656 A1 1.87307 -0.00280 0.00447 0.01629 0.02073 1.89380 A2 1.86513 0.00076 -0.00099 -0.01025 -0.01126 1.85386 A3 1.94829 0.00545 -0.00209 0.00185 -0.00032 1.94797 A4 1.88508 0.00436 -0.00206 -0.00727 -0.00931 1.87577 A5 1.92084 0.00191 -0.00044 0.00498 0.00450 1.92534 A6 1.96752 -0.00947 0.00124 -0.00518 -0.00397 1.96355 A7 1.90680 0.00040 -0.00015 -0.01578 -0.01594 1.89086 A8 1.88692 0.00203 -0.00149 -0.00777 -0.00929 1.87763 A9 1.96378 -0.00554 0.00105 0.00148 0.00255 1.96633 A10 1.89498 -0.00118 0.00145 0.00575 0.00705 1.90202 A11 1.91126 0.00256 -0.00037 0.00456 0.00415 1.91541 A12 1.89881 0.00182 -0.00047 0.01197 0.01150 1.91031 A13 1.90893 0.00305 -0.00057 0.00529 0.00468 1.91361 A14 1.90182 0.00139 -0.00024 0.01103 0.01078 1.91260 A15 1.96483 -0.00585 0.00110 0.00098 0.00210 1.96693 A16 1.89480 -0.00120 0.00145 0.00630 0.00759 1.90239 A17 1.90734 0.00012 -0.00010 -0.01694 -0.01706 1.89028 A18 1.88483 0.00258 -0.00162 -0.00643 -0.00807 1.87675 A19 1.87607 -0.00076 -0.00012 -0.01419 -0.01432 1.86175 A20 1.87725 0.00477 -0.00277 -0.01033 -0.01309 1.86416 A21 1.96594 -0.00861 0.00118 -0.00191 -0.00074 1.96520 A22 1.87287 -0.00285 0.00446 0.01289 0.01724 1.89010 A23 1.95018 0.00585 -0.00193 0.00287 0.00086 1.95105 A24 1.91761 0.00176 -0.00069 0.01051 0.00979 1.92740 A25 2.12868 -0.00280 0.00343 0.03769 0.03238 2.16106 A26 2.12329 -0.00141 0.00162 0.03163 0.02451 2.14780 A27 2.01235 0.00451 -0.00569 -0.02373 -0.03816 1.97419 A28 2.14177 -0.00500 0.00403 0.01351 0.01537 2.15715 A29 2.12819 -0.00096 0.00179 0.01746 0.01708 2.14527 A30 2.01320 0.00595 -0.00578 -0.03179 -0.03976 1.97344 D1 3.09809 -0.00065 0.00067 0.04346 0.04408 -3.14101 D2 -1.12588 -0.00068 0.00147 0.03715 0.03863 -1.08725 D3 0.97144 -0.00049 0.00055 0.04779 0.04831 1.01974 D4 1.08763 0.00009 -0.00303 0.03327 0.03023 1.11786 D5 -3.13634 0.00005 -0.00223 0.02696 0.02477 -3.11156 D6 -1.03902 0.00025 -0.00315 0.03760 0.03445 -1.00458 D7 -1.03841 0.00073 -0.00186 0.03536 0.03349 -1.00491 D8 1.02081 0.00070 -0.00105 0.02905 0.02804 1.04885 D9 3.11813 0.00089 -0.00198 0.03970 0.03772 -3.12734 D10 1.45097 -0.00298 -0.01786 -0.09108 -0.10903 1.34194 D11 -1.69839 -0.00405 -0.01603 -0.22412 -0.24009 -1.93848 D12 -2.75429 -0.00175 -0.01386 -0.06625 -0.08016 -2.83445 D13 0.37954 -0.00282 -0.01203 -0.19930 -0.21122 0.16832 D14 -0.64859 -0.00121 -0.01595 -0.07551 -0.09154 -0.74013 D15 2.48523 -0.00228 -0.01412 -0.20855 -0.22260 2.26263 D16 1.15539 0.00071 0.00297 0.03655 0.03954 1.19493 D17 -0.91343 -0.00043 0.00170 0.01937 0.02104 -0.89239 D18 -3.00393 -0.00090 0.00318 0.01936 0.02252 -2.98141 D19 -0.96873 0.00212 0.00272 0.05244 0.05522 -0.91352 D20 -3.03756 0.00097 0.00144 0.03526 0.03672 -3.00084 D21 1.15513 0.00050 0.00293 0.03526 0.03820 1.19333 D22 -3.03736 0.00099 0.00146 0.03580 0.03727 -3.00009 D23 1.17700 -0.00015 0.00018 0.01863 0.01877 1.19578 D24 -0.91350 -0.00062 0.00167 0.01862 0.02026 -0.89324 D25 0.97507 -0.00089 0.00098 0.03333 0.03429 1.00937 D26 -1.03676 0.00043 -0.00279 0.03058 0.02777 -1.00898 D27 3.13082 0.00035 -0.00077 0.02566 0.02488 -3.12748 D28 3.09984 -0.00083 0.00092 0.02877 0.02967 3.12951 D29 1.08801 0.00049 -0.00285 0.02603 0.02315 1.11116 D30 -1.02760 0.00041 -0.00083 0.02110 0.02026 -1.00733 D31 -1.12524 -0.00073 0.00167 0.02328 0.02498 -1.10025 D32 -3.13707 0.00058 -0.00210 0.02053 0.01846 -3.11861 D33 1.03051 0.00050 -0.00008 0.01561 0.01557 1.04608 D34 -0.55545 -0.00207 -0.00678 -0.25905 -0.26579 -0.82124 D35 2.36891 0.00020 -0.02760 -0.00256 -0.03019 2.33872 D36 1.55854 -0.00497 -0.00748 -0.27677 -0.28425 1.27429 D37 -1.80028 -0.00270 -0.02830 -0.02027 -0.04865 -1.84893 D38 -2.64788 -0.00367 -0.00357 -0.25195 -0.25543 -2.90332 D39 0.27648 -0.00141 -0.02438 0.00455 -0.01983 0.25664 Item Value Threshold Converged? Maximum Force 0.009466 0.000450 NO RMS Force 0.003493 0.000300 NO Maximum Displacement 0.308232 0.001800 NO RMS Displacement 0.065195 0.001200 NO Predicted change in Energy=-3.401329D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.241118 -0.342236 -0.057288 2 1 0 -1.807030 0.234494 -0.893000 3 1 0 -3.335832 -0.313149 -0.145046 4 6 0 -1.845007 0.442664 1.281133 5 1 0 -2.250210 -0.090011 2.116325 6 1 0 -0.773858 0.441561 1.352724 7 6 0 -2.364172 1.911467 1.291594 8 1 0 -3.432167 1.915079 1.362850 9 1 0 -2.072908 2.402536 0.382530 10 6 0 -1.775825 2.766102 2.511353 11 1 0 -0.674596 2.734055 2.419004 12 1 0 -2.059953 2.240976 3.433340 13 6 0 -2.277810 4.135169 2.529909 14 1 0 -2.311373 4.768571 1.668870 15 6 0 -1.770995 -1.719032 -0.055225 16 1 0 -0.801240 -2.012418 0.285707 17 1 0 -2.633766 4.609729 3.410592 18 1 0 -2.401130 -2.544234 -0.277588 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.104294 0.000000 3 H 1.098611 1.787900 0.000000 4 C 1.601357 2.184406 2.197225 0.000000 5 H 2.188218 3.059044 2.518365 1.070271 0.000000 6 H 2.180671 2.480645 3.062126 1.073539 1.745071 7 C 2.629411 2.809821 2.820811 1.557891 2.167737 8 H 2.920764 3.248738 2.692217 2.166510 2.446454 9 H 2.784871 2.529441 3.041095 2.168069 3.041426 10 C 4.059086 4.242597 4.355671 2.629942 2.922067 11 H 4.248480 4.301114 4.789779 2.813376 3.248003 12 H 4.346296 4.775684 4.577802 2.812850 2.684069 13 C 5.171275 5.210873 5.297388 3.921907 4.245463 14 H 5.394896 5.232150 5.492148 4.368215 4.879526 15 C 1.454850 2.125896 2.105538 2.542491 2.756626 16 H 2.231682 2.729392 3.081756 2.847411 3.024290 17 H 6.058244 6.192502 6.113116 4.745648 4.889765 18 H 2.218768 2.907407 2.422597 3.414739 3.431736 6 7 8 9 10 6 H 0.000000 7 C 2.166439 0.000000 8 H 3.039403 1.070376 0.000000 9 H 2.544451 1.073489 1.745344 0.000000 10 C 2.783855 1.601364 2.187869 2.179983 0.000000 11 H 2.530284 2.191431 3.064373 2.492470 1.105558 12 H 3.036593 2.188196 2.505217 3.055112 1.098430 13 C 4.158170 2.546710 2.761044 2.766810 1.458313 14 H 4.602925 2.882389 3.080948 2.703638 2.237514 15 C 2.764917 3.917436 4.239952 4.155731 5.167570 16 H 2.676058 4.341824 4.848428 4.595469 5.360744 17 H 5.006766 3.441432 3.477331 3.788855 2.223433 18 H 3.771061 4.724084 4.862052 5.001401 6.030661 11 12 13 14 15 11 H 0.000000 12 H 1.786398 0.000000 13 C 2.132068 2.109885 0.000000 14 H 2.716798 3.092782 1.069445 0.000000 15 C 5.210939 5.285380 6.419614 6.734501 0.000000 16 H 5.205382 5.439054 6.708914 7.083463 1.068988 17 H 2.887862 2.437370 1.061846 1.778416 7.267013 18 H 6.173561 6.065116 7.246493 7.567950 1.061825 16 17 18 16 H 0.000000 17 H 7.548238 0.000000 18 H 1.777576 8.052079 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 15.6854272 1.1795896 1.1361821 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 224.5476779693 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.602298068 A.U. after 13 cycles Convg = 0.6481D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007422017 0.005616131 -0.005958370 2 1 -0.003108882 0.001914307 0.006811182 3 1 0.009670547 0.000896059 -0.004986593 4 6 -0.004267827 0.009736582 -0.004109694 5 1 -0.003223872 -0.004821419 0.005996372 6 1 0.008246236 -0.000149055 0.001891497 7 6 0.006652684 -0.008184395 0.002228676 8 1 -0.008055798 0.001047419 0.001083790 9 1 0.001037444 0.003112258 -0.007871660 10 6 0.002618061 -0.004985227 0.007996588 11 1 -0.006362355 -0.004783733 -0.002277885 12 1 0.007668348 0.006151877 -0.004723747 13 6 -0.000922662 0.000546127 -0.005231653 14 1 0.006445499 -0.003912745 -0.007140274 15 6 0.002924323 -0.002851056 0.008329744 16 1 0.007423013 0.007826603 -0.002594702 17 1 -0.007870197 -0.004323325 0.009436367 18 1 -0.011452546 -0.002836408 0.001120362 ------------------------------------------------------------------- Cartesian Forces: Max 0.011452546 RMS 0.005720431 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.014902215 RMS 0.005142471 Search for a local minimum. Step number 11 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -3.08D-03 DEPred=-3.40D-03 R= 9.04D-01 SS= 1.41D+00 RLast= 6.64D-01 DXNew= 2.4000D+00 1.9922D+00 Trust test= 9.04D-01 RLast= 6.64D-01 DXMaxT set to 1.99D+00 ITU= 1 0 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00183 0.00236 0.00236 0.00237 0.00250 Eigenvalues --- 0.00406 0.01552 0.03449 0.03524 0.04006 Eigenvalues --- 0.04038 0.04793 0.04805 0.04875 0.05453 Eigenvalues --- 0.07800 0.08190 0.08898 0.09048 0.11718 Eigenvalues --- 0.12103 0.12215 0.12711 0.15542 0.16005 Eigenvalues --- 0.16127 0.16946 0.21464 0.22006 0.22039 Eigenvalues --- 0.23272 0.26027 0.27264 0.28519 0.31312 Eigenvalues --- 0.35072 0.36309 0.36620 0.37182 0.37213 Eigenvalues --- 0.37228 0.37230 0.37230 0.37231 0.37356 Eigenvalues --- 0.52388 0.59621 1.78965 RFO step: Lambda=-4.51696855D-03 EMin= 1.82681538D-03 Quartic linear search produced a step of 0.64838. Iteration 1 RMS(Cart)= 0.08647264 RMS(Int)= 0.01437513 Iteration 2 RMS(Cart)= 0.01234341 RMS(Int)= 0.00143952 Iteration 3 RMS(Cart)= 0.00031522 RMS(Int)= 0.00140273 Iteration 4 RMS(Cart)= 0.00000029 RMS(Int)= 0.00140273 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.08681 -0.00538 -0.00427 -0.01114 -0.01541 2.07140 R2 2.07607 -0.00921 0.00031 -0.00880 -0.00849 2.06759 R3 3.02613 -0.00697 0.03293 0.05435 0.08728 3.11341 R4 2.74927 -0.00237 -0.01195 -0.00711 -0.01906 2.73021 R5 2.02252 0.00830 -0.00546 0.00296 -0.00250 2.02002 R6 2.02869 0.00835 -0.00737 -0.00079 -0.00815 2.02054 R7 2.94399 -0.01490 0.01050 -0.01375 -0.00326 2.94073 R8 2.02272 0.00811 -0.00516 0.00267 -0.00250 2.02022 R9 2.02860 0.00837 -0.00723 -0.00099 -0.00822 2.02039 R10 3.02614 -0.00693 0.03191 0.05394 0.08585 3.11199 R11 2.08920 -0.00601 -0.00472 -0.01060 -0.01533 2.07387 R12 2.07573 -0.00889 0.00065 -0.00830 -0.00765 2.06808 R13 2.75581 -0.00645 -0.00071 -0.01771 -0.01842 2.73740 R14 2.02096 0.00323 0.00141 0.00353 0.00494 2.02589 R15 2.00660 0.00853 -0.00790 0.00855 0.00065 2.00725 R16 2.02009 0.00376 -0.00028 0.00260 0.00231 2.02241 R17 2.00656 0.00877 -0.00846 0.00785 -0.00061 2.00595 A1 1.89380 -0.00344 0.01344 0.00874 0.02171 1.91551 A2 1.85386 0.00097 -0.00730 -0.02643 -0.03371 1.82015 A3 1.94797 0.00714 -0.00021 0.01968 0.01910 1.96706 A4 1.87577 0.00528 -0.00604 -0.00448 -0.01050 1.86527 A5 1.92534 0.00285 0.00292 0.00430 0.00701 1.93236 A6 1.96355 -0.01274 -0.00258 -0.00311 -0.00568 1.95787 A7 1.89086 0.00182 -0.01034 -0.02136 -0.03177 1.85910 A8 1.87763 0.00282 -0.00602 -0.00858 -0.01476 1.86287 A9 1.96633 -0.00776 0.00165 0.00421 0.00592 1.97224 A10 1.90202 -0.00146 0.00457 0.00916 0.01314 1.91516 A11 1.91541 0.00262 0.00269 0.00276 0.00531 1.92072 A12 1.91031 0.00205 0.00745 0.01362 0.02104 1.93135 A13 1.91361 0.00293 0.00303 0.00332 0.00621 1.91982 A14 1.91260 0.00172 0.00699 0.01294 0.01988 1.93248 A15 1.96693 -0.00785 0.00136 0.00520 0.00659 1.97352 A16 1.90239 -0.00151 0.00492 0.00802 0.01237 1.91476 A17 1.89028 0.00157 -0.01106 -0.02329 -0.03441 1.85587 A18 1.87675 0.00323 -0.00523 -0.00647 -0.01187 1.86488 A19 1.86175 0.00057 -0.00929 -0.02434 -0.03360 1.82815 A20 1.86416 0.00661 -0.00849 -0.00259 -0.01104 1.85312 A21 1.96520 -0.01348 -0.00048 -0.00944 -0.00992 1.95527 A22 1.89010 -0.00330 0.01118 0.01367 0.02429 1.91439 A23 1.95105 0.00751 0.00056 0.01862 0.01868 1.96972 A24 1.92740 0.00224 0.00634 0.00330 0.00939 1.93679 A25 2.16106 -0.00791 0.02100 -0.01197 0.00175 2.16281 A26 2.14780 -0.00308 0.01589 0.01772 0.02633 2.17413 A27 1.97419 0.01101 -0.02474 -0.00566 -0.03776 1.93644 A28 2.15715 -0.00690 0.00997 -0.00280 0.00577 2.16292 A29 2.14527 -0.00352 0.01107 0.01413 0.02381 2.16908 A30 1.97344 0.01038 -0.02578 -0.00055 -0.02773 1.94571 D1 -3.14101 -0.00129 0.02858 0.04591 0.07437 -3.06664 D2 -1.08725 -0.00052 0.02505 0.04073 0.06587 -1.02137 D3 1.01974 -0.00084 0.03132 0.05453 0.08575 1.10549 D4 1.11786 -0.00032 0.01960 0.05098 0.07047 1.18833 D5 -3.11156 0.00045 0.01606 0.04580 0.06198 -3.04958 D6 -1.00458 0.00013 0.02233 0.05960 0.08185 -0.92272 D7 -1.00491 0.00049 0.02172 0.05060 0.07230 -0.93261 D8 1.04885 0.00126 0.01818 0.04542 0.06381 1.11266 D9 -3.12734 0.00094 0.02445 0.05922 0.08368 -3.04366 D10 1.34194 -0.00465 -0.07069 -0.17739 -0.24835 1.09359 D11 -1.93848 -0.00425 -0.15567 -0.07564 -0.23149 -2.16997 D12 -2.83445 -0.00231 -0.05198 -0.15030 -0.20215 -3.03660 D13 0.16832 -0.00191 -0.13695 -0.04855 -0.18529 -0.01697 D14 -0.74013 -0.00212 -0.05935 -0.15510 -0.21444 -0.95457 D15 2.26263 -0.00172 -0.14433 -0.05334 -0.19758 2.06506 D16 1.19493 0.00069 0.02564 0.02186 0.04754 1.24247 D17 -0.89239 -0.00030 0.01364 0.00207 0.01562 -0.87677 D18 -2.98141 -0.00047 0.01460 -0.00197 0.01252 -2.96889 D19 -0.91352 0.00172 0.03580 0.04429 0.08029 -0.83323 D20 -3.00084 0.00072 0.02381 0.02451 0.04837 -2.95247 D21 1.19333 0.00055 0.02477 0.02046 0.04526 1.23860 D22 -3.00009 0.00065 0.02417 0.02304 0.04726 -2.95283 D23 1.19578 -0.00035 0.01217 0.00325 0.01534 1.21112 D24 -0.89324 -0.00052 0.01313 -0.00080 0.01223 -0.88100 D25 1.00937 -0.00059 0.02224 0.05549 0.07760 1.08696 D26 -1.00898 -0.00023 0.01801 0.05268 0.07061 -0.93837 D27 -3.12748 0.00074 0.01613 0.05606 0.07223 -3.05525 D28 3.12951 -0.00086 0.01924 0.04688 0.06598 -3.08769 D29 1.11116 -0.00050 0.01501 0.04407 0.05899 1.17016 D30 -1.00733 0.00047 0.01314 0.04746 0.06061 -0.94672 D31 -1.10025 -0.00007 0.01620 0.04052 0.05677 -1.04348 D32 -3.11861 0.00029 0.01197 0.03770 0.04979 -3.06882 D33 1.04608 0.00126 0.01010 0.04109 0.05141 1.09749 D34 -0.82124 -0.00032 -0.17233 -0.08550 -0.25748 -1.07872 D35 2.33872 -0.00234 -0.01958 -0.09225 -0.11206 2.22666 D36 1.27429 -0.00372 -0.18430 -0.11030 -0.29459 0.97970 D37 -1.84893 -0.00574 -0.03154 -0.11705 -0.14917 -1.99811 D38 -2.90332 -0.00134 -0.16562 -0.07824 -0.24334 3.13653 D39 0.25664 -0.00336 -0.01286 -0.08498 -0.09792 0.15872 Item Value Threshold Converged? Maximum Force 0.014902 0.000450 NO RMS Force 0.005142 0.000300 NO Maximum Displacement 0.346216 0.001800 NO RMS Displacement 0.089667 0.001200 NO Predicted change in Energy=-3.498130D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.210847 -0.369895 -0.105790 2 1 0 -1.690556 0.175444 -0.901670 3 1 0 -3.292695 -0.273940 -0.238057 4 6 0 -1.822698 0.449858 1.269618 5 1 0 -2.251468 -0.097991 2.081202 6 1 0 -0.756386 0.434086 1.346883 7 6 0 -2.351962 1.913247 1.275176 8 1 0 -3.415159 1.917066 1.386875 9 1 0 -2.082609 2.416393 0.371098 10 6 0 -1.752460 2.811683 2.518291 11 1 0 -0.668787 2.837691 2.346921 12 1 0 -1.967788 2.249586 3.432263 13 6 0 -2.345812 4.132146 2.569857 14 1 0 -2.259993 4.857634 1.785250 15 6 0 -1.825531 -1.760721 -0.038863 16 1 0 -0.832896 -2.095668 0.179859 17 1 0 -2.794828 4.557805 3.433252 18 1 0 -2.506515 -2.573103 -0.094379 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.096140 0.000000 3 H 1.094119 1.791417 0.000000 4 C 1.647544 2.192546 2.226625 0.000000 5 H 2.204204 3.047444 2.548347 1.068948 0.000000 6 H 2.207283 2.448583 3.073466 1.069224 1.748600 7 C 2.672025 2.862879 2.821106 1.556168 2.169068 8 H 2.984729 3.353347 2.730551 2.168497 2.428317 9 H 2.829711 2.606817 3.012187 2.177648 3.045504 10 C 4.149501 4.318532 4.414844 2.672514 2.984336 11 H 4.322307 4.322605 4.821747 2.862488 3.345701 12 H 4.408920 4.812681 4.647022 2.817287 2.723409 13 C 5.238862 5.304371 5.309855 3.939989 4.259313 14 H 5.559272 5.428324 5.611889 4.459326 4.964462 15 C 1.444765 2.124003 2.098277 2.568812 2.727778 16 H 2.226800 2.657675 3.089330 2.940576 3.101317 17 H 6.094922 6.262272 6.088689 4.743582 4.878495 18 H 2.222988 2.978593 2.434106 3.386206 3.305205 6 7 8 9 10 6 H 0.000000 7 C 2.176907 0.000000 8 H 3.044652 1.069055 0.000000 9 H 2.576929 1.069142 1.748376 0.000000 10 C 2.831489 1.646792 2.201139 2.208096 0.000000 11 H 2.604816 2.199161 3.051524 2.465818 1.097447 12 H 3.018667 2.216695 2.527661 3.067856 1.094379 13 C 4.206851 2.568998 2.729382 2.801361 1.448568 14 H 4.692631 2.989657 3.184345 2.826827 2.231783 15 C 2.807230 3.937242 4.252737 4.205049 5.239395 16 H 2.787015 4.424781 4.922094 4.685835 5.513253 17 H 5.051063 3.441962 3.397936 3.803904 2.229938 18 H 3.766081 4.693283 4.814703 5.029059 6.032459 11 12 13 14 15 11 H 0.000000 12 H 1.791993 0.000000 13 C 2.130194 2.104918 0.000000 14 H 2.632030 3.098379 1.072057 0.000000 15 C 5.308052 5.305801 6.465447 6.878864 0.000000 16 H 5.390837 5.545029 6.840079 7.277520 1.070211 17 H 2.942610 2.451912 1.062191 1.758367 7.274537 18 H 6.214006 5.998813 7.216948 7.668744 1.061501 16 17 18 16 H 0.000000 17 H 7.661752 0.000000 18 H 1.761859 7.960977 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 15.4971404 1.1529279 1.1134298 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 222.9792699811 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.606925026 A.U. after 15 cycles Convg = 0.9197D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008036537 0.002871045 -0.007957680 2 1 -0.001972810 0.001768561 0.004811370 3 1 0.008727987 0.001120659 -0.003423591 4 6 -0.008901244 0.011016527 -0.001232902 5 1 -0.002611775 -0.003828293 0.007366460 6 1 0.010147820 -0.000490057 0.001553970 7 6 0.003462756 -0.012450574 0.004182363 8 1 -0.008484190 -0.000125411 -0.000500256 9 1 0.001849292 0.004658217 -0.008991318 10 6 0.001528242 -0.002043853 0.009045431 11 1 -0.004225275 -0.003894247 -0.001922267 12 1 0.006397183 0.005297191 -0.004910284 13 6 0.006515286 0.004235325 -0.006694932 14 1 0.006414274 -0.006297875 -0.008048352 15 6 0.007172964 -0.000892004 0.007342217 16 1 0.007613248 0.009047158 -0.003737665 17 1 -0.011203125 -0.009705732 0.009537405 18 1 -0.014394096 -0.000286638 0.003580030 ------------------------------------------------------------------- Cartesian Forces: Max 0.014394096 RMS 0.006471176 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019911467 RMS 0.006178023 Search for a local minimum. Step number 12 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 11 12 DE= -4.63D-03 DEPred=-3.50D-03 R= 1.32D+00 SS= 1.41D+00 RLast= 8.13D-01 DXNew= 3.3504D+00 2.4405D+00 Trust test= 1.32D+00 RLast= 8.13D-01 DXMaxT set to 2.44D+00 ITU= 1 1 0 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00058 0.00234 0.00237 0.00237 0.00272 Eigenvalues --- 0.00418 0.01638 0.03524 0.03607 0.04122 Eigenvalues --- 0.04150 0.04779 0.04813 0.04910 0.05507 Eigenvalues --- 0.06930 0.08244 0.08657 0.08881 0.12111 Eigenvalues --- 0.12153 0.12573 0.12613 0.14775 0.16021 Eigenvalues --- 0.16191 0.17116 0.20998 0.22041 0.22083 Eigenvalues --- 0.23089 0.26573 0.28483 0.28526 0.31016 Eigenvalues --- 0.36100 0.36613 0.37008 0.37191 0.37228 Eigenvalues --- 0.37230 0.37230 0.37231 0.37280 0.40570 Eigenvalues --- 0.51511 0.59622 1.44537 RFO step: Lambda=-8.52162442D-03 EMin= 5.82907792D-04 Quartic linear search produced a step of 1.58615. Iteration 1 RMS(Cart)= 0.12507534 RMS(Int)= 0.07982154 Iteration 2 RMS(Cart)= 0.05709452 RMS(Int)= 0.02073712 Iteration 3 RMS(Cart)= 0.01879758 RMS(Int)= 0.00212351 Iteration 4 RMS(Cart)= 0.00057782 RMS(Int)= 0.00202178 Iteration 5 RMS(Cart)= 0.00000061 RMS(Int)= 0.00202178 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.07140 -0.00355 -0.02444 -0.01793 -0.04237 2.02904 R2 2.06759 -0.00812 -0.01346 -0.01414 -0.02760 2.03998 R3 3.11341 -0.00708 0.13844 0.07967 0.21811 3.33152 R4 2.73021 -0.00714 -0.03023 -0.03574 -0.06597 2.66424 R5 2.02002 0.00860 -0.00397 0.00991 0.00594 2.02596 R6 2.02054 0.01024 -0.01293 0.00674 -0.00619 2.01435 R7 2.94073 -0.01991 -0.00517 -0.04483 -0.05000 2.89073 R8 2.02022 0.00838 -0.00396 0.01000 0.00604 2.02627 R9 2.02039 0.01026 -0.01303 0.00690 -0.00613 2.01425 R10 3.11199 -0.00705 0.13617 0.07629 0.21245 3.32444 R11 2.07387 -0.00396 -0.02431 -0.01906 -0.04337 2.03050 R12 2.06808 -0.00808 -0.01214 -0.01298 -0.02512 2.04296 R13 2.73740 -0.01162 -0.02921 -0.02769 -0.05690 2.68050 R14 2.02589 0.00214 0.00783 0.00652 0.01435 2.04024 R15 2.00725 0.00860 0.00104 0.01607 0.01711 2.02436 R16 2.02241 0.00347 0.00367 0.00409 0.00776 2.03017 R17 2.00595 0.00927 -0.00097 0.01449 0.01351 2.01946 A1 1.91551 -0.00344 0.03443 0.00897 0.03946 1.95497 A2 1.82015 0.00336 -0.05347 -0.02115 -0.07415 1.74600 A3 1.96706 0.00617 0.03029 0.01767 0.04469 2.01176 A4 1.86527 0.00467 -0.01666 -0.01085 -0.02712 1.83815 A5 1.93236 0.00492 0.01112 0.02116 0.03040 1.96275 A6 1.95787 -0.01593 -0.00901 -0.01935 -0.02792 1.92995 A7 1.85910 0.00424 -0.05038 -0.01267 -0.06335 1.79575 A8 1.86287 0.00322 -0.02342 -0.01961 -0.04351 1.81936 A9 1.97224 -0.01074 0.00938 -0.00573 0.00408 1.97632 A10 1.91516 -0.00204 0.02083 0.00453 0.02137 1.93653 A11 1.92072 0.00252 0.00842 0.00973 0.01695 1.93767 A12 1.93135 0.00288 0.03338 0.02197 0.05486 1.98621 A13 1.91982 0.00252 0.00985 0.01042 0.01919 1.93901 A14 1.93248 0.00271 0.03153 0.02007 0.05114 1.98362 A15 1.97352 -0.01052 0.01046 -0.00340 0.00743 1.98095 A16 1.91476 -0.00202 0.01962 0.00426 0.01999 1.93475 A17 1.85587 0.00413 -0.05458 -0.01416 -0.06902 1.78685 A18 1.86488 0.00325 -0.01883 -0.01903 -0.03850 1.82638 A19 1.82815 0.00295 -0.05329 -0.02714 -0.07983 1.74832 A20 1.85312 0.00604 -0.01751 -0.00716 -0.02398 1.82914 A21 1.95527 -0.01654 -0.01574 -0.02254 -0.03786 1.91742 A22 1.91439 -0.00341 0.03852 0.00815 0.04227 1.95666 A23 1.96972 0.00674 0.02962 0.02193 0.04701 2.01673 A24 1.93679 0.00405 0.01489 0.02262 0.03513 1.97192 A25 2.16281 -0.00879 0.00277 -0.02406 -0.02883 2.13398 A26 2.17413 -0.00619 0.04176 0.00392 0.03817 2.21229 A27 1.93644 0.01542 -0.05989 0.02552 -0.04225 1.89419 A28 2.16292 -0.00738 0.00915 -0.03140 -0.02479 2.13812 A29 2.16908 -0.00688 0.03776 -0.01185 0.02338 2.19246 A30 1.94571 0.01412 -0.04399 0.02767 -0.01893 1.92678 D1 -3.06664 -0.00107 0.11796 -0.00074 0.11634 -2.95031 D2 -1.02137 0.00023 0.10448 -0.01130 0.09366 -0.92771 D3 1.10549 -0.00060 0.13601 -0.00085 0.13450 1.24000 D4 1.18833 -0.00076 0.11178 0.00361 0.11467 1.30300 D5 -3.04958 0.00054 0.09831 -0.00695 0.09199 -2.95759 D6 -0.92272 -0.00029 0.12983 0.00350 0.13283 -0.78989 D7 -0.93261 -0.00030 0.11468 -0.00366 0.11104 -0.82157 D8 1.11266 0.00100 0.10121 -0.01422 0.08837 1.20103 D9 -3.04366 0.00017 0.13273 -0.00377 0.12921 -2.91445 D10 1.09359 -0.00465 -0.39392 -0.00733 -0.40319 0.69039 D11 -2.16997 -0.00524 -0.36717 -0.17831 -0.54710 -2.71707 D12 -3.03660 -0.00096 -0.32063 0.03313 -0.28630 2.96029 D13 -0.01697 -0.00155 -0.29389 -0.13786 -0.43021 -0.44718 D14 -0.95457 -0.00225 -0.34013 0.02094 -0.31895 -1.27352 D15 2.06506 -0.00284 -0.31339 -0.15004 -0.46286 1.60220 D16 1.24247 0.00084 0.07541 0.00791 0.08372 1.32619 D17 -0.87677 -0.00009 0.02478 -0.01757 0.00665 -0.87012 D18 -2.96889 0.00097 0.01985 -0.00508 0.01428 -2.95461 D19 -0.83323 0.00073 0.12735 0.02102 0.14963 -0.68360 D20 -2.95247 -0.00020 0.07672 -0.00447 0.07255 -2.87991 D21 1.23860 0.00087 0.07179 0.00803 0.08019 1.31878 D22 -2.95283 -0.00028 0.07496 -0.00560 0.06955 -2.88328 D23 1.21112 -0.00121 0.02434 -0.03109 -0.00752 1.20359 D24 -0.88100 -0.00014 0.01940 -0.01859 0.00011 -0.88089 D25 1.08696 -0.00042 0.12308 -0.00199 0.12007 1.20704 D26 -0.93837 -0.00053 0.11200 0.00418 0.11578 -0.82260 D27 -3.05525 0.00026 0.11457 -0.00573 0.10933 -2.94592 D28 -3.08769 -0.00079 0.10465 -0.00060 0.10280 -2.98490 D29 1.17016 -0.00090 0.09357 0.00557 0.09850 1.26865 D30 -0.94672 -0.00011 0.09614 -0.00435 0.09205 -0.85467 D31 -1.04348 0.00049 0.09005 -0.01185 0.07834 -0.96514 D32 -3.06882 0.00038 0.07897 -0.00568 0.07405 -2.99477 D33 1.09749 0.00117 0.08154 -0.01560 0.06760 1.16509 D34 -1.07872 0.00041 -0.40840 -0.03627 -0.44354 -1.52226 D35 2.22666 -0.00464 -0.17774 -0.08318 -0.26107 1.96559 D36 0.97970 -0.00266 -0.46727 -0.07170 -0.54051 0.43919 D37 -1.99811 -0.00771 -0.23661 -0.11861 -0.35804 -2.35615 D38 3.13653 0.00093 -0.38597 -0.02757 -0.41121 2.72532 D39 0.15872 -0.00412 -0.15531 -0.07449 -0.22874 -0.07001 Item Value Threshold Converged? Maximum Force 0.019911 0.000450 NO RMS Force 0.006178 0.000300 NO Maximum Displacement 0.752298 0.001800 NO RMS Displacement 0.161353 0.001200 NO Predicted change in Energy=-1.015841D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.171682 -0.430687 -0.216118 2 1 0 -1.524181 0.064532 -0.914955 3 1 0 -3.212860 -0.224526 -0.413084 4 6 0 -1.787799 0.470008 1.249973 5 1 0 -2.259139 -0.110973 2.017881 6 1 0 -0.726120 0.410133 1.324106 7 6 0 -2.325962 1.901867 1.236898 8 1 0 -3.382573 1.918729 1.418603 9 1 0 -2.084876 2.441234 0.349713 10 6 0 -1.702201 2.897684 2.546141 11 1 0 -0.676535 2.992561 2.240286 12 1 0 -1.807800 2.287079 3.432009 13 6 0 -2.433522 4.110878 2.619301 14 1 0 -2.166845 4.980620 2.037860 15 6 0 -1.920211 -1.805802 -0.033036 16 1 0 -0.925814 -2.210158 0.009770 17 1 0 -3.089682 4.417218 3.408715 18 1 0 -2.631188 -2.529077 0.303720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073719 0.000000 3 H 1.079513 1.785236 0.000000 4 C 1.762964 2.218292 2.297594 0.000000 5 H 2.258455 3.028612 2.613822 1.072093 0.000000 6 H 2.273526 2.402027 3.099112 1.065947 1.761541 7 C 2.752429 2.940939 2.833827 1.529709 2.160075 8 H 3.107784 3.512429 2.824432 2.161141 2.396023 9 H 2.928418 2.749996 2.993406 2.187340 3.053999 10 C 4.350695 4.476341 4.559309 2.753360 3.105037 11 H 4.470796 4.387186 4.880877 2.928976 3.490848 12 H 4.563715 4.890424 4.802821 2.839617 2.820304 13 C 5.360408 5.448925 5.347752 3.943089 4.268037 14 H 5.861969 5.770620 5.847633 4.594569 5.092469 15 C 1.409858 2.105415 2.077454 2.615905 2.682085 16 H 2.183971 2.527325 3.058124 3.076428 3.196379 17 H 6.122445 6.331730 6.013910 4.683539 4.809235 18 H 2.210117 3.072041 2.482560 3.255950 2.987306 6 7 8 9 10 6 H 0.000000 7 C 2.189148 0.000000 8 H 3.056392 1.072253 0.000000 9 H 2.630785 1.065897 1.760555 0.000000 10 C 2.938369 1.759218 2.247965 2.275761 0.000000 11 H 2.740580 2.217433 3.025048 2.421085 1.074494 12 H 3.022617 2.288098 2.582517 3.098562 1.081088 13 C 4.276478 2.608129 2.673554 2.839066 1.418458 14 H 4.845048 3.185213 3.352112 3.050417 2.193825 15 C 2.859730 3.940073 4.256511 4.267426 5.368656 16 H 2.938244 4.513868 5.006813 4.805667 5.755519 17 H 5.097917 3.409846 3.207614 3.777783 2.231171 18 H 3.648209 4.538419 4.646560 5.000456 5.944847 11 12 13 14 15 11 H 0.000000 12 H 1.788203 0.000000 13 C 2.116905 2.092430 0.000000 14 H 2.492866 3.054133 1.079649 0.000000 15 C 5.453349 5.363846 6.504266 7.099645 0.000000 16 H 5.666182 5.719681 7.002737 7.573678 1.074319 17 H 3.036141 2.486214 1.071245 1.745936 7.206892 18 H 6.169233 5.801682 7.034912 7.721295 1.068652 16 17 18 16 H 0.000000 17 H 7.756112 0.000000 18 H 1.759663 7.622482 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 14.7107725 1.1142462 1.0813204 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 220.5940426940 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.617750636 A.U. after 16 cycles Convg = 0.3089D-08 -V/T = 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.011482364 -0.013173050 -0.015043310 2 1 0.003149437 0.002830002 -0.002986482 3 1 0.001087918 0.005099042 0.001678956 4 6 -0.015658067 0.024699367 0.014559667 5 1 -0.000144349 -0.000838240 0.005843761 6 1 0.009990921 -0.001230459 -0.001780467 7 6 -0.005278908 -0.032216021 -0.002709601 8 1 -0.004866367 -0.001548715 -0.003040073 9 1 0.004212408 0.006546783 -0.006603093 10 6 -0.006823996 0.014796505 0.017661355 11 1 0.004394142 -0.000069002 -0.002492807 12 1 0.001592729 -0.002291885 -0.003315656 13 6 0.020116996 0.014530541 0.000385236 14 1 0.002321315 -0.009843862 -0.009749563 15 6 0.014460990 -0.001726444 0.010586829 16 1 0.004643165 0.006703359 -0.005631798 17 1 -0.009569703 -0.018516796 0.001787591 18 1 -0.012146266 0.006248874 0.000849456 ------------------------------------------------------------------- Cartesian Forces: Max 0.032216021 RMS 0.010083106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.028858711 RMS 0.006587408 Search for a local minimum. Step number 13 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 DE= -1.08D-02 DEPred=-1.02D-02 R= 1.07D+00 SS= 1.41D+00 RLast= 1.54D+00 DXNew= 4.1044D+00 4.6065D+00 Trust test= 1.07D+00 RLast= 1.54D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 0 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00136 0.00234 0.00237 0.00245 0.00256 Eigenvalues --- 0.00541 0.01824 0.03117 0.03535 0.04083 Eigenvalues --- 0.04462 0.04614 0.04623 0.04856 0.05409 Eigenvalues --- 0.05509 0.08369 0.08396 0.08526 0.10914 Eigenvalues --- 0.12082 0.12202 0.12256 0.13939 0.16025 Eigenvalues --- 0.16162 0.17505 0.20506 0.22075 0.22109 Eigenvalues --- 0.22967 0.25565 0.27886 0.28522 0.30031 Eigenvalues --- 0.36021 0.36618 0.37127 0.37190 0.37230 Eigenvalues --- 0.37230 0.37231 0.37235 0.37274 0.45980 Eigenvalues --- 0.57374 0.59796 1.11272 RFO step: Lambda=-1.66709952D-02 EMin= 1.36143192D-03 Quartic linear search produced a step of 0.32885. Iteration 1 RMS(Cart)= 0.06943364 RMS(Int)= 0.00854897 Iteration 2 RMS(Cart)= 0.01000661 RMS(Int)= 0.00196688 Iteration 3 RMS(Cart)= 0.00008421 RMS(Int)= 0.00196531 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00196531 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02904 0.00515 -0.01393 -0.03951 -0.05344 1.97559 R2 2.03998 -0.00038 -0.00908 -0.03928 -0.04835 1.99163 R3 3.33152 0.00578 0.07173 0.15333 0.22506 3.55658 R4 2.66424 -0.00895 -0.02169 -0.05199 -0.07368 2.59056 R5 2.02596 0.00470 0.00195 0.03388 0.03583 2.06180 R6 2.01435 0.00990 -0.00204 0.02770 0.02566 2.04001 R7 2.89073 -0.02886 -0.01644 -0.13529 -0.15173 2.73900 R8 2.02627 0.00426 0.00199 0.03361 0.03560 2.06186 R9 2.01425 0.00976 -0.00202 0.02790 0.02589 2.04014 R10 3.32444 0.00666 0.06987 0.14790 0.21777 3.54221 R11 2.03050 0.00490 -0.01426 -0.04509 -0.05935 1.97115 R12 2.04296 -0.00158 -0.00826 -0.03714 -0.04540 1.99756 R13 2.68050 -0.01885 -0.01871 -0.04832 -0.06703 2.61347 R14 2.04024 -0.00211 0.00472 0.01810 0.02282 2.06306 R15 2.02436 0.00188 0.00563 0.03767 0.04330 2.06766 R16 2.03017 0.00155 0.00255 0.01434 0.01689 2.04706 R17 2.01946 0.00412 0.00444 0.03503 0.03947 2.05893 A1 1.95497 -0.00223 0.01298 -0.02517 -0.01766 1.93731 A2 1.74600 0.00553 -0.02439 -0.04225 -0.06486 1.68114 A3 2.01176 0.00173 0.01470 0.05784 0.06753 2.07929 A4 1.83815 -0.00044 -0.00892 -0.00948 -0.01707 1.82108 A5 1.96275 0.00797 0.01000 0.04634 0.05326 2.01601 A6 1.92995 -0.01402 -0.00918 -0.04647 -0.05401 1.87594 A7 1.79575 0.00571 -0.02083 -0.03565 -0.05632 1.73943 A8 1.81936 0.00179 -0.01431 -0.02974 -0.04369 1.77568 A9 1.97632 -0.01044 0.00134 -0.01602 -0.01384 1.96248 A10 1.93653 -0.00160 0.00703 -0.00156 0.00053 1.93706 A11 1.93767 0.00175 0.00558 0.02841 0.03187 1.96954 A12 1.98621 0.00281 0.01804 0.04307 0.05976 2.04598 A13 1.93901 0.00117 0.00631 0.03190 0.03629 1.97530 A14 1.98362 0.00314 0.01682 0.03696 0.05258 2.03620 A15 1.98095 -0.01016 0.00244 -0.01430 -0.01109 1.96985 A16 1.93475 -0.00154 0.00657 -0.00189 -0.00001 1.93474 A17 1.78685 0.00618 -0.02270 -0.03861 -0.06111 1.72574 A18 1.82638 0.00129 -0.01266 -0.02511 -0.03760 1.78878 A19 1.74832 0.00522 -0.02625 -0.06000 -0.08417 1.66415 A20 1.82914 0.00056 -0.00788 0.00563 -0.00048 1.82867 A21 1.91742 -0.01391 -0.01245 -0.05224 -0.06281 1.85461 A22 1.95666 -0.00200 0.01390 -0.02228 -0.01412 1.94254 A23 2.01673 0.00205 0.01546 0.05916 0.06725 2.08398 A24 1.97192 0.00673 0.01155 0.04795 0.05622 2.02814 A25 2.13398 -0.00409 -0.00948 -0.06318 -0.07403 2.05995 A26 2.21229 -0.01264 0.01255 -0.01702 -0.00583 2.20646 A27 1.89419 0.01839 -0.01389 0.08703 0.07170 1.96589 A28 2.13812 -0.00310 -0.00815 -0.06639 -0.07562 2.06251 A29 2.19246 -0.01183 0.00769 -0.01992 -0.01331 2.17915 A30 1.92678 0.01480 -0.00623 0.10697 0.09966 2.02644 D1 -2.95031 -0.00040 0.03826 -0.02267 0.01452 -2.93579 D2 -0.92771 0.00076 0.03080 -0.04963 -0.01876 -0.94646 D3 1.24000 -0.00075 0.04423 -0.02630 0.01711 1.25711 D4 1.30300 0.00000 0.03771 0.02449 0.06157 1.36457 D5 -2.95759 0.00116 0.03025 -0.00246 0.02829 -2.92930 D6 -0.78989 -0.00036 0.04368 0.02087 0.06417 -0.72572 D7 -0.82157 -0.00156 0.03652 0.00027 0.03710 -0.78447 D8 1.20103 -0.00039 0.02906 -0.02669 0.00383 1.20486 D9 -2.91445 -0.00191 0.04249 -0.00336 0.03970 -2.87475 D10 0.69039 -0.00416 -0.13259 -0.11086 -0.24614 0.44425 D11 -2.71707 -0.00266 -0.17992 0.00867 -0.17382 -2.89089 D12 2.96029 0.00191 -0.09415 -0.04847 -0.14065 2.81963 D13 -0.44718 0.00340 -0.14148 0.07107 -0.06833 -0.51551 D14 -1.27352 -0.00282 -0.10489 -0.06152 -0.16585 -1.43936 D15 1.60220 -0.00132 -0.15221 0.05801 -0.09352 1.50868 D16 1.32619 0.00094 0.02753 0.01557 0.04392 1.37011 D17 -0.87012 -0.00044 0.00219 -0.03728 -0.03589 -0.90601 D18 -2.95461 0.00312 0.00470 -0.02095 -0.01649 -2.97110 D19 -0.68360 -0.00085 0.04921 0.05175 0.10277 -0.58083 D20 -2.87991 -0.00222 0.02386 -0.00110 0.02296 -2.85696 D21 1.31878 0.00133 0.02637 0.01523 0.04236 1.36114 D22 -2.88328 -0.00236 0.02287 -0.00386 0.01905 -2.86422 D23 1.20359 -0.00374 -0.00247 -0.05671 -0.06076 1.14284 D24 -0.88089 -0.00018 0.00004 -0.04038 -0.04135 -0.92225 D25 1.20704 -0.00047 0.03949 -0.02383 0.01405 1.22109 D26 -0.82260 -0.00049 0.03807 0.02151 0.05919 -0.76341 D27 -2.94592 -0.00140 0.03595 -0.01098 0.02620 -2.91972 D28 -2.98490 -0.00029 0.03380 -0.01692 0.01508 -2.96982 D29 1.26865 -0.00031 0.03239 0.02842 0.06021 1.32887 D30 -0.85467 -0.00122 0.03027 -0.00408 0.02723 -0.82744 D31 -0.96514 0.00094 0.02576 -0.04356 -0.01843 -0.98357 D32 -2.99477 0.00092 0.02435 0.00178 0.02670 -2.96807 D33 1.16509 0.00001 0.02223 -0.03071 -0.00628 1.15881 D34 -1.52226 0.00273 -0.14586 0.01749 -0.12735 -1.64961 D35 1.96559 -0.00731 -0.08585 -0.02487 -0.10997 1.85562 D36 0.43919 0.00122 -0.17775 -0.05779 -0.23853 0.20066 D37 -2.35615 -0.00882 -0.11774 -0.10016 -0.22115 -2.57730 D38 2.72532 0.00700 -0.13523 0.01513 -0.11773 2.60759 D39 -0.07001 -0.00303 -0.07522 -0.02724 -0.10035 -0.17036 Item Value Threshold Converged? Maximum Force 0.028859 0.000450 NO RMS Force 0.006587 0.000300 NO Maximum Displacement 0.283590 0.001800 NO RMS Displacement 0.071326 0.001200 NO Predicted change in Energy=-1.209901D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.184488 -0.472752 -0.284228 2 1 0 -1.527364 0.034072 -0.920044 3 1 0 -3.185529 -0.221172 -0.497265 4 6 0 -1.775596 0.513768 1.265525 5 1 0 -2.268230 -0.108631 2.014079 6 1 0 -0.702793 0.405559 1.318080 7 6 0 -2.304527 1.862412 1.218539 8 1 0 -3.371230 1.913346 1.442208 9 1 0 -2.067525 2.445512 0.341411 10 6 0 -1.665337 2.944301 2.609416 11 1 0 -0.689197 3.002727 2.246422 12 1 0 -1.718627 2.334722 3.471367 13 6 0 -2.457285 4.078080 2.613362 14 1 0 -2.104294 4.952290 2.062892 15 6 0 -1.954950 -1.794765 -0.003396 16 1 0 -0.939467 -2.164547 -0.077571 17 1 0 -3.234053 4.325371 3.343198 18 1 0 -2.678498 -2.468971 0.453789 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.045439 0.000000 3 H 1.053926 1.730145 0.000000 4 C 1.882060 2.251319 2.373916 0.000000 5 H 2.328479 3.029574 2.675996 1.091055 0.000000 6 H 2.352497 2.413942 3.138829 1.079527 1.788687 7 C 2.779516 2.918962 2.839273 1.449419 2.125844 8 H 3.175280 3.537194 2.890019 2.129808 2.373192 9 H 2.986866 2.774542 3.010733 2.161213 3.059697 10 C 4.507654 4.576631 4.688568 2.779512 3.168327 11 H 4.551818 4.420627 4.914573 2.887445 3.496839 12 H 4.712052 4.961255 4.943120 2.860918 2.897538 13 C 5.401900 5.450111 5.356296 3.871135 4.233608 14 H 5.911555 5.780970 5.872664 4.521538 5.063811 15 C 1.370865 2.089908 2.057772 2.640389 2.647904 16 H 2.110676 2.426790 2.999607 3.110690 3.219845 17 H 6.105882 6.285162 5.951686 4.579534 4.728609 18 H 2.184858 3.078595 2.492826 3.220385 2.859026 6 7 8 9 10 6 H 0.000000 7 C 2.167459 0.000000 8 H 3.067473 1.091091 0.000000 9 H 2.641549 1.079596 1.787344 0.000000 10 C 3.006534 1.874456 2.309830 2.356775 0.000000 11 H 2.758131 2.228487 3.004466 2.416474 1.043086 12 H 3.064349 2.375203 2.650687 3.151289 1.057065 13 C 4.271231 2.622604 2.625447 2.824704 1.382987 14 H 4.815778 3.209419 3.350456 3.041182 2.126827 15 C 2.855805 3.871727 4.224418 4.255762 5.419354 16 H 2.934161 4.445187 4.985219 4.764526 5.817827 17 H 5.086581 3.382952 3.074157 3.728992 2.215098 18 H 3.593512 4.414246 4.545498 4.953590 5.914112 11 12 13 14 15 11 H 0.000000 12 H 1.733911 0.000000 13 C 2.101705 2.078722 0.000000 14 H 2.415984 2.997366 1.091724 0.000000 15 C 5.447912 5.402081 6.449036 7.057946 0.000000 16 H 5.671359 5.783206 6.965292 7.522485 1.083257 17 H 3.070602 2.505120 1.094158 1.818947 7.091675 18 H 6.091825 5.753485 6.897577 7.615381 1.089539 16 17 18 16 H 0.000000 17 H 7.686730 0.000000 18 H 1.843704 7.404080 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 13.9035303 1.1119344 1.0781193 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 220.2903037794 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.631503376 A.U. after 16 cycles Convg = 0.1573D-08 -V/T = 2.0011 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.016995657 -0.037385859 -0.019928847 2 1 0.020155674 0.009099583 -0.013289689 3 1 -0.018198297 0.011169769 0.007515081 4 6 -0.005762735 0.024756984 0.047193993 5 1 0.006196807 0.006683582 -0.005574703 6 1 -0.001892325 -0.001199669 -0.008675954 7 6 -0.028822392 -0.038494669 -0.027495100 8 1 0.010129973 -0.002244534 -0.005199107 9 1 0.006076052 0.003638534 0.007033038 10 6 -0.021057547 0.036027865 0.029424532 11 1 0.023683881 0.006331626 -0.012525713 12 1 -0.007156379 -0.017394983 0.006260765 13 6 0.024921440 0.024084065 0.011442402 14 1 -0.010202927 -0.011699565 -0.004063401 15 6 0.015200673 -0.005868567 0.005101386 16 1 -0.006251611 -0.001677871 0.002676970 17 1 0.005554905 -0.017076317 -0.012246433 18 1 0.004420467 0.011250027 -0.007649220 ------------------------------------------------------------------- Cartesian Forces: Max 0.047193993 RMS 0.017212076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.030642452 RMS 0.008715664 Search for a local minimum. Step number 14 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 14 DE= -1.38D-02 DEPred=-1.21D-02 R= 1.14D+00 SS= 1.41D+00 RLast= 7.64D-01 DXNew= 5.0454D+00 2.2925D+00 Trust test= 1.14D+00 RLast= 7.64D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00111 0.00233 0.00237 0.00244 0.00264 Eigenvalues --- 0.00479 0.01515 0.03133 0.03578 0.03920 Eigenvalues --- 0.04340 0.04640 0.04765 0.04950 0.05251 Eigenvalues --- 0.05321 0.08103 0.08354 0.08487 0.10848 Eigenvalues --- 0.11737 0.11903 0.12007 0.13376 0.16032 Eigenvalues --- 0.16127 0.17344 0.18416 0.21783 0.21977 Eigenvalues --- 0.22027 0.25453 0.27720 0.28523 0.29473 Eigenvalues --- 0.35942 0.36648 0.37188 0.37226 0.37230 Eigenvalues --- 0.37231 0.37231 0.37262 0.37289 0.42039 Eigenvalues --- 0.57286 0.59658 1.58196 RFO step: Lambda=-2.52023789D-02 EMin= 1.11370524D-03 Quartic linear search produced a step of 0.75547. Iteration 1 RMS(Cart)= 0.08645204 RMS(Int)= 0.02443682 Iteration 2 RMS(Cart)= 0.03500437 RMS(Int)= 0.00431549 Iteration 3 RMS(Cart)= 0.00049459 RMS(Int)= 0.00429534 Iteration 4 RMS(Cart)= 0.00000121 RMS(Int)= 0.00429534 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00429534 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.97559 0.02516 -0.04037 0.02519 -0.01518 1.96041 R2 1.99163 0.01843 -0.03653 0.00407 -0.03246 1.95917 R3 3.55658 0.02845 0.17002 0.14913 0.31915 3.87573 R4 2.59056 -0.00131 -0.05567 -0.01763 -0.07330 2.51726 R5 2.06180 -0.01044 0.02707 0.00073 0.02780 2.08960 R6 2.04001 -0.00218 0.01939 0.01105 0.03043 2.07044 R7 2.73900 -0.01656 -0.11463 -0.10006 -0.21469 2.52431 R8 2.06186 -0.01107 0.02689 -0.00072 0.02617 2.08803 R9 2.04014 -0.00241 0.01956 0.01102 0.03057 2.07071 R10 3.54221 0.03064 0.16452 0.15199 0.31650 3.85871 R11 1.97115 0.02688 -0.04484 0.02417 -0.02067 1.95048 R12 1.99756 0.01550 -0.03430 0.00053 -0.03377 1.96380 R13 2.61347 -0.01547 -0.05064 -0.04944 -0.10008 2.51339 R14 2.06306 -0.01062 0.01724 -0.00598 0.01126 2.07432 R15 2.06766 -0.01597 0.03271 0.00212 0.03483 2.10249 R16 2.04706 -0.00547 0.01276 0.00048 0.01324 2.06030 R17 2.05893 -0.01311 0.02982 0.00350 0.03332 2.09225 A1 1.93731 0.00257 -0.01334 0.00855 -0.01726 1.92005 A2 1.68114 0.00135 -0.04900 -0.03420 -0.07817 1.60297 A3 2.07929 -0.00367 0.05102 0.03595 0.07389 2.15318 A4 1.82108 -0.00931 -0.01290 -0.03735 -0.04637 1.77471 A5 2.01601 0.00676 0.04023 0.04056 0.07101 2.08702 A6 1.87594 -0.00047 -0.04080 -0.04757 -0.08347 1.79247 A7 1.73943 0.00320 -0.04255 -0.01287 -0.05354 1.68588 A8 1.77568 -0.00244 -0.03300 -0.03470 -0.06547 1.71021 A9 1.96248 -0.00496 -0.01046 -0.03653 -0.04449 1.91800 A10 1.93706 0.00006 0.00040 0.00747 -0.00168 1.93538 A11 1.96954 0.00147 0.02408 0.03830 0.05672 2.02626 A12 2.04598 0.00218 0.04515 0.02277 0.06217 2.10815 A13 1.97530 0.00021 0.02742 0.03590 0.05782 2.03312 A14 2.03620 0.00363 0.03972 0.02514 0.05927 2.09547 A15 1.96985 -0.00569 -0.00838 -0.04213 -0.04815 1.92171 A16 1.93474 0.00002 -0.00001 0.00870 -0.00029 1.93445 A17 1.72574 0.00479 -0.04617 -0.00754 -0.05170 1.67404 A18 1.78878 -0.00342 -0.02840 -0.03446 -0.06084 1.72794 A19 1.66415 0.00190 -0.06359 -0.03444 -0.09317 1.57099 A20 1.82867 -0.01009 -0.00036 -0.02786 -0.02452 1.80415 A21 1.85461 0.00164 -0.04745 -0.03855 -0.08113 1.77348 A22 1.94254 0.00288 -0.01067 0.00926 -0.01252 1.93003 A23 2.08398 -0.00419 0.05080 0.03011 0.06558 2.14956 A24 2.02814 0.00540 0.04247 0.03001 0.06420 2.09234 A25 2.05995 0.00945 -0.05593 0.02044 -0.03826 2.02169 A26 2.20646 -0.01336 -0.00440 -0.04197 -0.04913 2.15733 A27 1.96589 0.00692 0.05416 0.07170 0.12305 2.08894 A28 2.06251 0.00925 -0.05713 -0.00401 -0.06136 2.00115 A29 2.17915 -0.00985 -0.01006 -0.03994 -0.05021 2.12894 A30 2.02644 0.00067 0.07529 0.03758 0.11264 2.13907 D1 -2.93579 0.00151 0.01097 -0.00351 0.00577 -2.93002 D2 -0.94646 0.00186 -0.01417 -0.00917 -0.02440 -0.97087 D3 1.25711 0.00011 0.01293 -0.02496 -0.01311 1.24400 D4 1.36457 0.00051 0.04651 0.00733 0.05352 1.41809 D5 -2.92930 0.00086 0.02138 0.00167 0.02335 -2.90594 D6 -0.72572 -0.00089 0.04847 -0.01413 0.03464 -0.69108 D7 -0.78447 -0.00208 0.02803 0.00460 0.03340 -0.75107 D8 1.20486 -0.00173 0.00289 -0.00106 0.00323 1.20808 D9 -2.87475 -0.00348 0.02999 -0.01685 0.01452 -2.86024 D10 0.44425 -0.00224 -0.18595 -0.07195 -0.26296 0.18129 D11 -2.89089 -0.00158 -0.13132 -0.10802 -0.24437 -3.13526 D12 2.81963 0.00629 -0.10626 0.04094 -0.06114 2.75849 D13 -0.51551 0.00696 -0.05162 0.00487 -0.04255 -0.55806 D14 -1.43936 -0.00174 -0.12529 -0.01473 -0.13917 -1.57854 D15 1.50868 -0.00107 -0.07065 -0.05080 -0.12059 1.38809 D16 1.37011 0.00162 0.03318 0.02108 0.05647 1.42659 D17 -0.90601 -0.00221 -0.02712 -0.05357 -0.08265 -0.98867 D18 -2.97110 0.00420 -0.01246 0.00760 -0.00471 -2.97581 D19 -0.58083 -0.00020 0.07764 0.03624 0.11803 -0.46280 D20 -2.85696 -0.00403 0.01734 -0.03840 -0.02109 -2.87805 D21 1.36114 0.00238 0.03200 0.02276 0.05685 1.41799 D22 -2.86422 -0.00400 0.01439 -0.03780 -0.02352 -2.88775 D23 1.14284 -0.00783 -0.04590 -0.11245 -0.16265 0.98019 D24 -0.92225 -0.00142 -0.03124 -0.05129 -0.08471 -1.00696 D25 1.22109 0.00074 0.01062 -0.02239 -0.01394 1.20715 D26 -0.76341 -0.00073 0.04471 -0.01477 0.03000 -0.73341 D27 -2.91972 -0.00253 0.01979 -0.01530 0.00701 -2.91271 D28 -2.96982 0.00134 0.01139 -0.00272 0.00610 -2.96372 D29 1.32887 -0.00013 0.04549 0.00489 0.05005 1.37891 D30 -0.82744 -0.00193 0.02057 0.00436 0.02705 -0.80039 D31 -0.98357 0.00193 -0.01392 -0.00511 -0.02121 -1.00477 D32 -2.96807 0.00046 0.02017 0.00251 0.02274 -2.94533 D33 1.15881 -0.00134 -0.00474 0.00198 -0.00026 1.15855 D34 -1.64961 0.00331 -0.09621 0.06158 -0.03326 -1.68287 D35 1.85562 -0.00888 -0.08308 -0.12717 -0.20918 1.64644 D36 0.20066 0.00482 -0.18020 0.00711 -0.17781 0.02285 D37 -2.57730 -0.00737 -0.16707 -0.18164 -0.35373 -2.93103 D38 2.60759 0.01174 -0.08894 0.10606 0.02092 2.62850 D39 -0.17036 -0.00045 -0.07581 -0.08269 -0.15501 -0.32537 Item Value Threshold Converged? Maximum Force 0.030642 0.000450 NO RMS Force 0.008716 0.000300 NO Maximum Displacement 0.340586 0.001800 NO RMS Displacement 0.088419 0.001200 NO Predicted change in Energy=-2.023040D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.215278 -0.518310 -0.372987 2 1 0 -1.555164 0.038009 -0.948289 3 1 0 -3.190324 -0.225404 -0.568796 4 6 0 -1.781108 0.578501 1.304776 5 1 0 -2.275584 -0.095523 2.028590 6 1 0 -0.695931 0.427550 1.308748 7 6 0 -2.300551 1.804144 1.193585 8 1 0 -3.371705 1.909955 1.443234 9 1 0 -2.034937 2.437503 0.339754 10 6 0 -1.614065 2.996953 2.702051 11 1 0 -0.670555 2.983217 2.283799 12 1 0 -1.653373 2.377201 3.535292 13 6 0 -2.434288 4.040146 2.612842 14 1 0 -2.057323 4.897435 2.040246 15 6 0 -1.970478 -1.766766 0.021804 16 1 0 -0.949182 -2.106679 -0.151671 17 1 0 -3.364663 4.145140 3.213868 18 1 0 -2.694480 -2.341751 0.630937 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.037407 0.000000 3 H 1.036749 1.699161 0.000000 4 C 2.050948 2.327978 2.478392 0.000000 5 H 2.439254 3.065721 2.756816 1.105768 0.000000 6 H 2.455870 2.446270 3.189595 1.095632 1.813032 7 C 2.802715 2.874450 2.831387 1.335810 2.075233 8 H 3.245373 3.538839 2.939544 2.078927 2.359250 9 H 3.045875 2.765287 3.041621 2.109878 3.053899 10 C 4.708969 4.699341 4.854547 2.798070 3.233352 11 H 4.658902 4.461298 4.978131 2.823911 3.481363 12 H 4.896363 5.058059 5.096990 2.868247 2.961699 13 C 5.453683 5.428777 5.374880 3.757748 4.179748 14 H 5.931183 5.726913 5.859546 4.389807 4.997740 15 C 1.332078 2.090640 2.052469 2.679954 2.629322 16 H 2.043256 2.366748 2.955656 3.165996 3.249251 17 H 5.994529 6.120977 5.782784 4.344329 4.535879 18 H 2.135985 3.074939 2.482769 3.133078 2.678516 6 7 8 9 10 6 H 0.000000 7 C 2.117328 0.000000 8 H 3.061923 1.104939 0.000000 9 H 2.602267 1.095775 1.811883 0.000000 10 C 3.063674 2.041942 2.419811 2.463852 0.000000 11 H 2.735471 2.288158 3.025665 2.436935 1.032151 12 H 3.110520 2.496162 2.747306 3.218803 1.039196 13 C 4.215850 2.651769 2.604698 2.809782 1.330028 14 H 4.729519 3.216278 3.317991 2.990558 2.060654 15 C 2.845297 3.772721 4.183560 4.216767 5.477571 16 H 2.935861 4.350914 4.954360 4.697867 5.884969 17 H 4.957024 3.270189 2.851534 3.597878 2.155199 18 H 3.481760 4.202404 4.381262 4.833327 5.827399 11 12 13 14 15 11 H 0.000000 12 H 1.702769 0.000000 13 C 2.082336 2.055755 0.000000 14 H 2.376274 2.958026 1.097685 0.000000 15 C 5.419295 5.442207 6.375643 6.963708 0.000000 16 H 5.649441 5.847629 6.901560 7.422270 1.090266 17 H 3.077874 2.481418 1.112589 1.911145 6.861753 18 H 5.931569 5.638058 6.687620 7.402563 1.107172 16 17 18 16 H 0.000000 17 H 7.499776 0.000000 18 H 1.927122 7.014302 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9532909 1.1137016 1.0762720 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 220.4058474022 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.654758703 A.U. after 15 cycles Convg = 0.3281D-08 -V/T = 1.9998 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.017059578 -0.046229071 -0.033401720 2 1 0.026965250 0.008503103 -0.015981320 3 1 -0.032459355 0.016041125 0.013627865 4 6 0.027865259 -0.010576998 0.079938393 5 1 0.009608964 0.011909903 -0.014544391 6 1 -0.014889325 -0.001147129 -0.015485381 7 6 -0.061282818 -0.004871427 -0.062364981 8 1 0.020692557 -0.002110139 -0.004488349 9 1 0.007436436 -0.000007730 0.021119764 10 6 -0.006897440 0.040682282 0.040174320 11 1 0.030111051 0.008904106 -0.018007758 12 1 -0.014499602 -0.030668531 0.014068641 13 6 0.005260103 0.034542608 0.014648895 14 1 -0.021431734 -0.010563547 -0.000444193 15 6 0.012356588 -0.008753763 0.003349444 16 1 -0.011765682 -0.008958024 0.014506742 17 1 0.023265041 -0.002775328 -0.016185721 18 1 0.016724284 0.006078561 -0.020530251 ------------------------------------------------------------------- Cartesian Forces: Max 0.079938393 RMS 0.024760336 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.054056507 RMS 0.014466790 Search for a local minimum. Step number 15 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -2.33D-02 DEPred=-2.02D-02 R= 1.15D+00 SS= 1.41D+00 RLast= 9.28D-01 DXNew= 5.0454D+00 2.7835D+00 Trust test= 1.15D+00 RLast= 9.28D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00167 0.00235 0.00237 0.00247 0.00282 Eigenvalues --- 0.00544 0.01071 0.02424 0.03556 0.03788 Eigenvalues --- 0.04144 0.04151 0.04229 0.05391 0.05670 Eigenvalues --- 0.05965 0.07819 0.08166 0.08475 0.09408 Eigenvalues --- 0.10874 0.11206 0.11366 0.12205 0.15684 Eigenvalues --- 0.16050 0.16320 0.18057 0.21076 0.21765 Eigenvalues --- 0.21892 0.27417 0.28508 0.28996 0.32133 Eigenvalues --- 0.36293 0.36635 0.37185 0.37216 0.37227 Eigenvalues --- 0.37230 0.37232 0.37283 0.37311 0.38232 Eigenvalues --- 0.52721 0.59620 1.77044 RFO step: Lambda=-3.07339042D-02 EMin= 1.67491238D-03 Quartic linear search produced a step of 0.22251. Iteration 1 RMS(Cart)= 0.06647861 RMS(Int)= 0.00482324 Iteration 2 RMS(Cart)= 0.00520570 RMS(Int)= 0.00233527 Iteration 3 RMS(Cart)= 0.00002610 RMS(Int)= 0.00233514 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00233514 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 1.96041 0.03058 -0.00338 0.05280 0.04942 2.00984 R2 1.95917 0.03249 -0.00722 0.03298 0.02575 1.98493 R3 3.87573 0.05036 0.07101 0.12079 0.19180 4.06753 R4 2.51726 0.01329 -0.01631 0.02418 0.00787 2.52513 R5 2.08960 -0.02108 0.00619 -0.00748 -0.00130 2.08830 R6 2.07044 -0.01465 0.00677 0.01447 0.02124 2.09169 R7 2.52431 0.03810 -0.04777 -0.00679 -0.05456 2.46976 R8 2.08803 -0.02128 0.00582 -0.00920 -0.00338 2.08466 R9 2.07071 -0.01466 0.00680 0.01463 0.02143 2.09215 R10 3.85871 0.05406 0.07042 0.13331 0.20374 4.06245 R11 1.95048 0.03470 -0.00460 0.05724 0.05264 2.00312 R12 1.96380 0.03012 -0.00751 0.02768 0.02017 1.98397 R13 2.51339 0.01239 -0.02227 -0.00697 -0.02924 2.48415 R14 2.07432 -0.01538 0.00251 -0.02390 -0.02139 2.05293 R15 2.10249 -0.02846 0.00775 -0.02148 -0.01373 2.08875 R16 2.06030 -0.01054 0.00295 -0.00596 -0.00301 2.05729 R17 2.09225 -0.02539 0.00741 -0.01439 -0.00698 2.08527 A1 1.92005 0.00651 -0.00384 0.01060 0.00312 1.92317 A2 1.60297 -0.00442 -0.01739 0.02338 0.00691 1.60988 A3 2.15318 -0.00782 0.01644 -0.01119 0.00072 2.15389 A4 1.77471 -0.01663 -0.01032 -0.04150 -0.04926 1.72545 A5 2.08702 0.00331 0.01580 0.04212 0.05161 2.13863 A6 1.79247 0.01489 -0.01857 -0.06025 -0.07736 1.71511 A7 1.68588 -0.00143 -0.01191 0.03106 0.02132 1.70721 A8 1.71021 -0.00727 -0.01457 -0.02272 -0.03724 1.67296 A9 1.91800 0.00174 -0.00990 -0.07148 -0.08053 1.83746 A10 1.93538 0.00140 -0.00037 0.00474 0.00178 1.93716 A11 2.02626 0.00160 0.01262 0.03462 0.04551 2.07177 A12 2.10815 0.00153 0.01383 0.00763 0.01577 2.12392 A13 2.03312 0.00041 0.01287 0.02992 0.04108 2.07420 A14 2.09547 0.00321 0.01319 0.01498 0.02195 2.11743 A15 1.92171 0.00108 -0.01071 -0.07648 -0.08633 1.83538 A16 1.93445 0.00135 -0.00006 0.00594 0.00334 1.93779 A17 1.67404 -0.00019 -0.01150 0.03647 0.02717 1.70122 A18 1.72794 -0.00841 -0.01354 -0.02733 -0.04059 1.68735 A19 1.57099 -0.00419 -0.02073 0.01969 -0.00009 1.57090 A20 1.80415 -0.01863 -0.00546 -0.03647 -0.04022 1.76392 A21 1.77348 0.01702 -0.01805 -0.05267 -0.06964 1.70383 A22 1.93003 0.00613 -0.00279 0.01267 0.00675 1.93678 A23 2.14956 -0.00703 0.01459 -0.00669 0.00346 2.15302 A24 2.09234 0.00249 0.01428 0.02936 0.03861 2.13095 A25 2.02169 0.01825 -0.00851 0.02130 0.00547 2.02716 A26 2.15733 -0.00781 -0.01093 -0.09618 -0.11443 2.04290 A27 2.08894 -0.00877 0.02738 0.10343 0.12348 2.21242 A28 2.00115 0.01892 -0.01365 0.02714 0.01275 2.01390 A29 2.12894 -0.00321 -0.01117 -0.07143 -0.08334 2.04560 A30 2.13907 -0.01516 0.02506 0.05607 0.08040 2.21947 D1 -2.93002 0.00378 0.00128 -0.00026 0.00069 -2.92933 D2 -0.97087 0.00360 -0.00543 0.00663 -0.00051 -0.97138 D3 1.24400 0.00208 -0.00292 -0.02920 -0.03142 1.21257 D4 1.41809 0.00001 0.01191 -0.01192 0.00135 1.41944 D5 -2.90594 -0.00017 0.00520 -0.00502 0.00015 -2.90580 D6 -0.69108 -0.00169 0.00771 -0.04085 -0.03076 -0.72184 D7 -0.75107 -0.00278 0.00743 -0.01682 -0.01005 -0.76112 D8 1.20808 -0.00296 0.00072 -0.00992 -0.01126 1.19683 D9 -2.86024 -0.00447 0.00323 -0.04575 -0.04216 -2.90240 D10 0.18129 0.00219 -0.05851 -0.01677 -0.07636 0.10493 D11 -3.13526 0.00414 -0.05437 0.06254 0.00713 -3.12813 D12 2.75849 0.00854 -0.01360 0.07496 0.06336 2.82185 D13 -0.55806 0.01049 -0.00947 0.15427 0.14685 -0.41121 D14 -1.57854 -0.00014 -0.03097 0.00099 -0.03098 -1.60952 D15 1.38809 0.00180 -0.02683 0.08030 0.05252 1.44061 D16 1.42659 0.00243 0.01257 0.02147 0.03486 1.46145 D17 -0.98867 -0.00510 -0.01839 -0.05318 -0.07273 -1.06140 D18 -2.97581 0.00312 -0.00105 0.03409 0.03275 -2.94307 D19 -0.46280 0.00224 0.02626 0.00961 0.03794 -0.42486 D20 -2.87805 -0.00530 -0.00469 -0.06504 -0.06966 -2.94771 D21 1.41799 0.00292 0.01265 0.02223 0.03582 1.45381 D22 -2.88775 -0.00486 -0.00523 -0.06091 -0.06592 -2.95367 D23 0.98019 -0.01240 -0.03619 -0.13556 -0.17352 0.80667 D24 -1.00696 -0.00418 -0.01885 -0.04829 -0.06804 -1.07500 D25 1.20715 0.00252 -0.00310 -0.02436 -0.02666 1.18049 D26 -0.73341 -0.00102 0.00668 -0.03909 -0.03017 -0.76358 D27 -2.91271 -0.00340 0.00156 -0.03367 -0.03107 -2.94378 D28 -2.96372 0.00326 0.00136 0.00087 0.00180 -2.96191 D29 1.37891 -0.00028 0.01114 -0.01386 -0.00171 1.37720 D30 -0.80039 -0.00266 0.00602 -0.00845 -0.00261 -0.80300 D31 -1.00477 0.00311 -0.00472 0.00993 0.00314 -1.00163 D32 -2.94533 -0.00043 0.00506 -0.00480 -0.00037 -2.94570 D33 1.15855 -0.00280 -0.00006 0.00061 -0.00126 1.15729 D34 -1.68287 0.00372 -0.00740 0.12160 0.11359 -1.56928 D35 1.64644 -0.00578 -0.04654 -0.06480 -0.11176 1.53468 D36 0.02285 0.00818 -0.03956 0.10764 0.06701 0.08986 D37 -2.93103 -0.00132 -0.07871 -0.07875 -0.15834 -3.08937 D38 2.62850 0.01362 0.00465 0.19073 0.19678 2.82528 D39 -0.32537 0.00412 -0.03449 0.00434 -0.02857 -0.35395 Item Value Threshold Converged? Maximum Force 0.054057 0.000450 NO RMS Force 0.014467 0.000300 NO Maximum Displacement 0.258702 0.001800 NO RMS Displacement 0.068792 0.001200 NO Predicted change in Energy=-2.251361D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246042 -0.516963 -0.413283 2 1 0 -1.589141 0.080321 -0.998853 3 1 0 -3.240241 -0.210114 -0.557182 4 6 0 -1.808611 0.602683 1.372232 5 1 0 -2.274473 -0.086504 2.099693 6 1 0 -0.712336 0.455203 1.332227 7 6 0 -2.350751 1.776869 1.183930 8 1 0 -3.422380 1.910526 1.409080 9 1 0 -2.036827 2.427873 0.345269 10 6 0 -1.576940 3.013160 2.763249 11 1 0 -0.609744 2.957494 2.333075 12 1 0 -1.660336 2.365536 3.585353 13 6 0 -2.384897 4.036442 2.595447 14 1 0 -2.044927 4.807450 1.909770 15 6 0 -1.927711 -1.733118 0.039676 16 1 0 -0.900747 -2.045065 -0.142649 17 1 0 -3.350142 4.008241 3.133257 18 1 0 -2.692745 -2.268712 0.627492 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.063560 0.000000 3 H 1.050377 1.733654 0.000000 4 C 2.152444 2.437842 2.536305 0.000000 5 H 2.549736 3.177814 2.829659 1.105082 0.000000 6 H 2.518763 2.518583 3.225340 1.106874 1.822834 7 C 2.797091 2.867555 2.787609 1.306939 2.077643 8 H 3.255377 3.536744 2.897667 2.077514 2.404738 9 H 3.048152 2.741914 3.036709 2.106669 3.075154 10 C 4.795813 4.770232 4.917452 2.792669 3.245732 11 H 4.721420 4.509888 5.030590 2.811696 3.477314 12 H 4.963964 5.122716 5.127443 2.833292 2.932038 13 C 5.459417 5.403991 5.357604 3.690402 4.154112 14 H 5.812607 5.568984 5.717568 4.245570 4.903014 15 C 1.336241 2.117010 2.097263 2.691812 2.659934 16 H 2.053816 2.392538 3.002018 3.182711 3.278900 17 H 5.854439 5.966910 5.605884 4.132234 4.358010 18 H 2.085997 3.062825 2.437422 3.095358 2.665401 6 7 8 9 10 6 H 0.000000 7 C 2.110260 0.000000 8 H 3.077046 1.103152 0.000000 9 H 2.572895 1.107116 1.821839 0.000000 10 C 3.055897 2.149756 2.540714 2.529957 0.000000 11 H 2.696976 2.396981 3.140196 2.503684 1.060007 12 H 3.102362 2.567106 2.836900 3.262480 1.049870 13 C 4.149513 2.664436 2.646386 2.787821 1.314557 14 H 4.588182 3.131261 3.246574 2.847826 2.041303 15 C 2.817192 3.715950 4.169585 4.173624 5.483433 16 H 2.908969 4.297616 4.940971 4.640681 5.872574 17 H 4.777636 3.126928 2.716324 3.463414 2.066722 18 H 3.440696 4.097964 4.313847 4.750557 5.805572 11 12 13 14 15 11 H 0.000000 12 H 1.738493 0.000000 13 C 2.093833 2.072880 0.000000 14 H 2.379344 2.986375 1.086364 0.000000 15 C 5.385030 5.426073 6.326832 6.803677 0.000000 16 H 5.589229 5.824807 6.832613 7.244207 1.088673 17 H 3.042062 2.399649 1.105321 1.959399 6.675084 18 H 5.878872 5.593842 6.612306 7.220525 1.103479 16 17 18 16 H 0.000000 17 H 7.305724 0.000000 18 H 1.963261 6.790521 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0814656 1.1250167 1.0802042 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 219.7236932505 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.678979344 A.U. after 12 cycles Convg = 0.7967D-08 -V/T = 2.0002 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000559984 -0.042043209 -0.039210800 2 1 0.012012589 -0.001066352 -0.002595842 3 1 -0.019316105 0.006814090 0.014355049 4 6 0.044143016 -0.022647442 0.076936109 5 1 0.006724046 0.011867334 -0.016777038 6 1 -0.023226681 0.000032899 -0.013842558 7 6 -0.058826312 0.014424344 -0.069525246 8 1 0.020511895 -0.001822053 -0.000499088 9 1 0.003952982 -0.006015834 0.026429783 10 6 0.026842556 0.029071611 0.033273742 11 1 0.008266493 0.005923823 -0.008068663 12 1 -0.013777704 -0.020220758 0.007242860 13 6 -0.005842552 0.011375395 0.011872951 14 1 -0.021342696 -0.001054665 0.004109215 15 6 -0.008064089 0.011966585 -0.010561666 16 1 -0.012549187 -0.009865177 0.016250796 17 1 0.018017074 0.016216385 -0.014375619 18 1 0.023034658 -0.002956976 -0.015013982 ------------------------------------------------------------------- Cartesian Forces: Max 0.076936109 RMS 0.023573260 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.053615741 RMS 0.014236657 Search for a local minimum. Step number 16 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 15 16 DE= -2.42D-02 DEPred=-2.25D-02 R= 1.08D+00 SS= 1.41D+00 RLast= 6.04D-01 DXNew= 5.0454D+00 1.8108D+00 Trust test= 1.08D+00 RLast= 6.04D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00163 0.00236 0.00236 0.00256 0.00292 Eigenvalues --- 0.00508 0.01500 0.02166 0.03377 0.03665 Eigenvalues --- 0.03847 0.04363 0.04608 0.05282 0.06367 Eigenvalues --- 0.06513 0.07956 0.08047 0.08185 0.09659 Eigenvalues --- 0.10091 0.10546 0.10614 0.11337 0.14697 Eigenvalues --- 0.16051 0.16287 0.18309 0.20758 0.21731 Eigenvalues --- 0.21803 0.26575 0.28509 0.29011 0.30693 Eigenvalues --- 0.36387 0.36864 0.37191 0.37226 0.37230 Eigenvalues --- 0.37231 0.37249 0.37259 0.37607 0.40066 Eigenvalues --- 0.50859 0.59606 1.18967 RFO step: Lambda=-3.15508120D-02 EMin= 1.63431298D-03 Quartic linear search produced a step of 0.69943. Iteration 1 RMS(Cart)= 0.06654441 RMS(Int)= 0.01111733 Iteration 2 RMS(Cart)= 0.01307816 RMS(Int)= 0.00378679 Iteration 3 RMS(Cart)= 0.00009706 RMS(Int)= 0.00378585 Iteration 4 RMS(Cart)= 0.00000053 RMS(Int)= 0.00378585 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.00984 0.00825 0.03457 -0.00428 0.03028 2.04012 R2 1.98493 0.01831 0.01801 0.01076 0.02877 2.01369 R3 4.06753 0.05094 0.13415 0.10891 0.24306 4.31059 R4 2.52513 -0.00181 0.00550 -0.06191 -0.05641 2.46872 R5 2.08830 -0.02128 -0.00091 -0.03233 -0.03324 2.05506 R6 2.09169 -0.02251 0.01486 -0.03125 -0.01640 2.07529 R7 2.46976 0.05362 -0.03816 0.12208 0.08392 2.55368 R8 2.08466 -0.02025 -0.00236 -0.02930 -0.03166 2.05299 R9 2.09215 -0.02244 0.01499 -0.03089 -0.01590 2.07625 R10 4.06245 0.05315 0.14250 0.11771 0.26021 4.32266 R11 2.00312 0.01051 0.03682 -0.00288 0.03394 2.03706 R12 1.98397 0.01924 0.01411 0.01553 0.02963 2.01360 R13 2.48415 0.02609 -0.02045 0.04664 0.02619 2.51034 R14 2.05293 -0.01002 -0.01496 -0.01780 -0.03276 2.02017 R15 2.08875 -0.02314 -0.00961 -0.04121 -0.05082 2.03793 R16 2.05729 -0.01173 -0.00211 -0.01935 -0.02145 2.03584 R17 2.08527 -0.02253 -0.00488 -0.03691 -0.04179 2.04348 A1 1.92317 0.00737 0.00218 0.02302 0.02036 1.94353 A2 1.60988 -0.00951 0.00483 -0.00873 -0.00386 1.60602 A3 2.15389 -0.00541 0.00050 0.00308 -0.00187 2.15202 A4 1.72545 -0.01560 -0.03446 -0.05876 -0.09028 1.63517 A5 2.13863 -0.00198 0.03610 0.00714 0.03121 2.16983 A6 1.71511 0.02241 -0.05410 -0.01816 -0.07100 1.64411 A7 1.70721 -0.00573 0.01492 0.00150 0.01955 1.72675 A8 1.67296 -0.00919 -0.02605 -0.02910 -0.05624 1.61672 A9 1.83746 0.00886 -0.05633 -0.04301 -0.09869 1.73878 A10 1.93716 0.00285 0.00125 0.02466 0.02326 1.96042 A11 2.07177 0.00010 0.03183 0.01090 0.04001 2.11178 A12 2.12392 -0.00004 0.01103 0.00699 0.00693 2.13084 A13 2.07420 -0.00041 0.02873 0.01063 0.03670 2.11090 A14 2.11743 0.00071 0.01535 0.00863 0.01200 2.12942 A15 1.83538 0.00905 -0.06038 -0.04055 -0.10017 1.73521 A16 1.93779 0.00284 0.00234 0.02384 0.02351 1.96130 A17 1.70122 -0.00545 0.01901 0.00163 0.02365 1.72487 A18 1.68735 -0.01000 -0.02839 -0.03231 -0.06127 1.62608 A19 1.57090 -0.00864 -0.00006 -0.00633 -0.00581 1.56508 A20 1.76392 -0.01740 -0.02813 -0.06245 -0.08856 1.67536 A21 1.70383 0.02316 -0.04871 -0.01391 -0.06168 1.64215 A22 1.93678 0.00604 0.00472 0.01004 0.01020 1.94697 A23 2.15302 -0.00442 0.00242 0.00952 0.00716 2.16018 A24 2.13095 -0.00159 0.02701 0.01112 0.02787 2.15882 A25 2.02716 0.01381 0.00382 0.02381 0.01691 2.04407 A26 2.04290 0.00940 -0.08004 0.03123 -0.05955 1.98335 A27 2.21242 -0.02324 0.08637 -0.05577 0.01953 2.23195 A28 2.01390 0.01472 0.00892 0.03748 0.04572 2.05962 A29 2.04560 0.00849 -0.05829 0.01715 -0.04181 2.00379 A30 2.21947 -0.02303 0.05623 -0.05759 -0.00204 2.21743 D1 -2.92933 0.00278 0.00049 -0.00959 -0.00892 -2.93825 D2 -0.97138 0.00300 -0.00036 0.01036 0.00689 -0.96449 D3 1.21257 0.00204 -0.02198 -0.00754 -0.02729 1.18528 D4 1.41944 -0.00140 0.00095 -0.02547 -0.02153 1.39791 D5 -2.90580 -0.00119 0.00010 -0.00552 -0.00572 -2.91152 D6 -0.72184 -0.00215 -0.02152 -0.02342 -0.03990 -0.76174 D7 -0.76112 -0.00139 -0.00703 -0.01087 -0.01982 -0.78094 D8 1.19683 -0.00118 -0.00787 0.00908 -0.00401 1.19281 D9 -2.90240 -0.00214 -0.02949 -0.00882 -0.03819 -2.94059 D10 0.10493 0.00381 -0.05341 -0.11052 -0.16439 -0.05945 D11 -3.12813 0.00440 0.00499 -0.14582 -0.14126 3.01380 D12 2.82185 0.00541 0.04431 -0.00525 0.04107 2.86292 D13 -0.41121 0.00601 0.10271 -0.04055 0.06419 -0.34702 D14 -1.60952 0.00134 -0.02167 -0.08810 -0.11136 -1.72087 D15 1.44061 0.00193 0.03673 -0.12341 -0.08823 1.35238 D16 1.46145 0.00175 0.02438 0.02940 0.05430 1.51575 D17 -1.06140 -0.00489 -0.05087 -0.05682 -0.10918 -1.17058 D18 -2.94307 0.00086 0.02290 0.00936 0.03111 -2.91196 D19 -0.42486 0.00286 0.02653 0.05108 0.08011 -0.34475 D20 -2.94771 -0.00378 -0.04872 -0.03514 -0.08337 -3.03108 D21 1.45381 0.00197 0.02506 0.03105 0.05692 1.51073 D22 -2.95367 -0.00346 -0.04611 -0.03554 -0.08098 -3.03464 D23 0.80667 -0.01009 -0.12136 -0.12176 -0.24446 0.56221 D24 -1.07500 -0.00435 -0.04759 -0.05558 -0.10417 -1.17917 D25 1.18049 0.00198 -0.01865 -0.01096 -0.02687 1.15361 D26 -0.76358 -0.00104 -0.02110 -0.01510 -0.03131 -0.79489 D27 -2.94378 -0.00182 -0.02173 -0.00358 -0.02439 -2.96817 D28 -2.96191 0.00230 0.00126 -0.01210 -0.01058 -2.97250 D29 1.37720 -0.00073 -0.00120 -0.01624 -0.01502 1.36218 D30 -0.80300 -0.00151 -0.00182 -0.00472 -0.00810 -0.81109 D31 -1.00163 0.00232 0.00220 0.00649 0.00535 -0.99628 D32 -2.94570 -0.00070 -0.00026 0.00235 0.00091 -2.94479 D33 1.15729 -0.00148 -0.00088 0.01387 0.00784 1.16512 D34 -1.56928 0.00066 0.07945 -0.10300 -0.02533 -1.59461 D35 1.53468 -0.00063 -0.07817 -0.12346 -0.20180 1.33288 D36 0.08986 0.00491 0.04687 -0.11820 -0.07276 0.01710 D37 -3.08937 0.00363 -0.11075 -0.13867 -0.24922 2.94459 D38 2.82528 0.00631 0.13763 -0.02022 0.11820 2.94348 D39 -0.35395 0.00503 -0.01999 -0.04068 -0.05827 -0.41221 Item Value Threshold Converged? Maximum Force 0.053616 0.000450 NO RMS Force 0.014237 0.000300 NO Maximum Displacement 0.319623 0.001800 NO RMS Displacement 0.070303 0.001200 NO Predicted change in Energy=-2.489037D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.271496 -0.555468 -0.469410 2 1 0 -1.624143 0.085531 -1.048685 3 1 0 -3.283251 -0.223424 -0.509443 4 6 0 -1.817898 0.587413 1.451876 5 1 0 -2.256056 -0.104436 2.167418 6 1 0 -0.734784 0.443270 1.341766 7 6 0 -2.418729 1.762815 1.162780 8 1 0 -3.473772 1.917000 1.371032 9 1 0 -2.047346 2.427300 0.370516 10 6 0 -1.538808 3.053965 2.833444 11 1 0 -0.561212 2.948483 2.391640 12 1 0 -1.693841 2.345970 3.614538 13 6 0 -2.349125 4.079751 2.597145 14 1 0 -2.003023 4.827199 1.915710 15 6 0 -1.893316 -1.708806 0.013755 16 1 0 -0.902299 -2.057083 -0.225429 17 1 0 -3.352337 3.931767 2.964121 18 1 0 -2.607554 -2.179925 0.675010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079585 0.000000 3 H 1.065601 1.771687 0.000000 4 C 2.281068 2.557779 2.579049 0.000000 5 H 2.675169 3.283095 2.869647 1.087492 0.000000 6 H 2.576688 2.575499 3.219650 1.098197 1.815476 7 C 2.839042 2.887079 2.736581 1.351349 2.126590 8 H 3.308443 3.553932 2.855504 2.125148 2.490636 9 H 3.106867 2.770760 3.054198 2.146432 3.111608 10 C 4.947088 4.887719 4.995924 2.840862 3.306590 11 H 4.836151 4.600234 5.087905 2.834972 3.499012 12 H 5.042882 5.182672 5.112263 2.790164 2.900816 13 C 5.558331 5.456323 5.388952 3.713525 4.207226 14 H 5.893554 5.604872 5.747099 4.269097 4.944533 15 C 1.306391 2.102589 2.100480 2.710444 2.709953 16 H 2.046722 2.406160 3.018592 3.262673 3.372121 17 H 5.752619 5.820892 5.416275 3.978201 4.257640 18 H 2.015314 3.011729 2.384825 2.980812 2.580403 6 7 8 9 10 6 H 0.000000 7 C 2.146837 0.000000 8 H 3.110433 1.086396 0.000000 9 H 2.569537 1.098703 1.815524 0.000000 10 C 3.112440 2.287454 2.678698 2.591782 0.000000 11 H 2.721848 2.523148 3.254013 2.562259 1.077965 12 H 3.115373 2.622336 2.895771 3.264239 1.065552 13 C 4.172058 2.725883 2.728677 2.789184 1.328416 14 H 4.599638 3.182791 3.305908 2.854664 2.049900 15 C 2.781590 3.694384 4.181688 4.154320 5.546198 16 H 2.955660 4.338007 4.995448 4.666473 5.990380 17 H 4.653303 2.969983 2.571373 3.270047 2.019035 18 H 3.291350 3.977282 4.244947 4.651136 5.761480 11 12 13 14 15 11 H 0.000000 12 H 1.772385 0.000000 13 C 2.125707 2.114352 0.000000 14 H 2.415554 3.022930 1.069026 0.000000 15 C 5.396220 5.426476 6.355239 6.807997 0.000000 16 H 5.658717 5.895656 6.908036 7.293106 1.077321 17 H 3.014127 2.385037 1.078427 1.929148 6.530656 18 H 5.782292 5.473520 6.553238 7.141748 1.081364 16 17 18 16 H 0.000000 17 H 7.214030 0.000000 18 H 1.932299 6.568675 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2882209 1.1055049 1.0551234 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 217.3756962192 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.703862425 A.U. after 12 cycles Convg = 0.8940D-08 -V/T = 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004970183 0.003869955 -0.048326985 2 1 0.000943694 -0.007963166 -0.001437931 3 1 -0.004238776 0.000513407 0.013060328 4 6 0.011221030 0.043628322 0.038989140 5 1 -0.000433265 0.006745331 -0.010230656 6 1 -0.019618884 0.002145519 -0.008976466 7 6 -0.006560739 -0.041579956 -0.039704046 8 1 0.010645484 -0.002647846 0.003437917 9 1 0.002024101 -0.008271366 0.020241785 10 6 0.022420136 0.028877585 0.022595302 11 1 -0.001306470 0.009355620 0.002442257 12 1 -0.011849174 -0.006800621 -0.002512841 13 6 0.013931440 -0.027436935 0.009506700 14 1 -0.015716034 0.006836483 -0.002999828 15 6 -0.006874756 -0.008110354 -0.004816002 16 1 -0.003525667 -0.007334542 0.016192391 17 1 0.000879208 0.025478500 0.000585844 18 1 0.013028855 -0.017305936 -0.008046911 ------------------------------------------------------------------- Cartesian Forces: Max 0.048326985 RMS 0.017152484 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.047434636 RMS 0.011968253 Search for a local minimum. Step number 17 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 17 DE= -2.49D-02 DEPred=-2.49D-02 R= 1.00D+00 SS= 1.41D+00 RLast= 7.30D-01 DXNew= 5.0454D+00 2.1911D+00 Trust test= 1.00D+00 RLast= 7.30D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00198 0.00235 0.00237 0.00257 0.00339 Eigenvalues --- 0.00547 0.01455 0.01821 0.03026 0.03416 Eigenvalues --- 0.03534 0.04472 0.05393 0.05491 0.06955 Eigenvalues --- 0.07223 0.07711 0.08003 0.08106 0.08713 Eigenvalues --- 0.09177 0.09642 0.09710 0.10999 0.14808 Eigenvalues --- 0.16053 0.16280 0.18227 0.20789 0.21729 Eigenvalues --- 0.21771 0.27577 0.28504 0.29113 0.35059 Eigenvalues --- 0.36355 0.36890 0.37196 0.37230 0.37230 Eigenvalues --- 0.37233 0.37244 0.37287 0.37931 0.49182 Eigenvalues --- 0.55281 0.59585 0.77040 RFO step: Lambda=-3.17625752D-02 EMin= 1.97607486D-03 Quartic linear search produced a step of 0.35183. Iteration 1 RMS(Cart)= 0.06066658 RMS(Int)= 0.01207775 Iteration 2 RMS(Cart)= 0.02293515 RMS(Int)= 0.00252370 Iteration 3 RMS(Cart)= 0.00010692 RMS(Int)= 0.00252335 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00252335 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04012 -0.00339 0.01065 -0.00290 0.00776 2.04788 R2 2.01369 0.00369 0.01012 -0.00332 0.00680 2.02049 R3 4.31059 0.04743 0.08552 0.18287 0.26838 4.57898 R4 2.46872 0.03091 -0.01985 0.07136 0.05151 2.52023 R5 2.05506 -0.01085 -0.01169 -0.01367 -0.02536 2.02970 R6 2.07529 -0.01873 -0.00577 -0.02023 -0.02599 2.04930 R7 2.55368 -0.02342 0.02953 -0.11293 -0.08340 2.47028 R8 2.05299 -0.01006 -0.01114 -0.01112 -0.02226 2.03073 R9 2.07625 -0.01891 -0.00559 -0.02003 -0.02562 2.05063 R10 4.32266 0.04534 0.09155 0.18380 0.27535 4.59801 R11 2.03706 -0.00310 0.01194 -0.00253 0.00941 2.04647 R12 2.01360 0.00440 0.01043 -0.00074 0.00968 2.02328 R13 2.51034 0.00306 0.00921 0.00149 0.01070 2.52104 R14 2.02017 0.00160 -0.01153 -0.00317 -0.01470 2.00547 R15 2.03793 -0.00411 -0.01788 -0.02327 -0.04115 1.99678 R16 2.03584 -0.00447 -0.00755 -0.01005 -0.01759 2.01825 R17 2.04348 -0.00599 -0.01470 -0.02027 -0.03497 2.00851 A1 1.94353 0.00526 0.00716 -0.00872 -0.00528 1.93825 A2 1.60602 -0.00924 -0.00136 0.01149 0.01030 1.61632 A3 2.15202 -0.00292 -0.00066 0.01250 0.00850 2.16052 A4 1.63517 -0.01290 -0.03176 -0.07288 -0.10336 1.53181 A5 2.16983 -0.00321 0.01098 0.01296 0.01384 2.18367 A6 1.64411 0.02384 -0.02498 -0.02158 -0.04551 1.59860 A7 1.72675 -0.00943 0.00688 0.00045 0.00882 1.73558 A8 1.61672 -0.00995 -0.01979 -0.03869 -0.06012 1.55660 A9 1.73878 0.01693 -0.03472 -0.04644 -0.08124 1.65754 A10 1.96042 0.00462 0.00818 0.02887 0.03473 1.99515 A11 2.11178 -0.00239 0.01408 0.01164 0.02275 2.13453 A12 2.13084 -0.00182 0.00244 -0.00372 -0.01039 2.12045 A13 2.11090 -0.00242 0.01291 0.01163 0.02154 2.13243 A14 2.12942 -0.00162 0.00422 -0.00133 -0.00717 2.12225 A15 1.73521 0.01634 -0.03524 -0.05095 -0.08619 1.64902 A16 1.96130 0.00455 0.00827 0.02873 0.03463 1.99594 A17 1.72487 -0.00902 0.00832 0.00369 0.01344 1.73830 A18 1.62608 -0.00994 -0.02155 -0.04166 -0.06457 1.56151 A19 1.56508 -0.00801 -0.00205 0.01739 0.01565 1.58073 A20 1.67536 -0.01382 -0.03116 -0.06756 -0.09783 1.57753 A21 1.64215 0.02424 -0.02170 -0.00815 -0.02920 1.61295 A22 1.94697 0.00537 0.00359 -0.00906 -0.00810 1.93888 A23 2.16018 -0.00318 0.00252 0.00960 0.00985 2.17003 A24 2.15882 -0.00320 0.00981 0.01084 0.01324 2.17206 A25 2.04407 0.00798 0.00595 -0.00367 0.00022 2.04429 A26 1.98335 0.02065 -0.02095 0.04115 0.01814 2.00149 A27 2.23195 -0.02612 0.00687 -0.01904 -0.01428 2.21768 A28 2.05962 0.00695 0.01609 0.00152 0.01738 2.07700 A29 2.00379 0.01757 -0.01471 0.03038 0.01545 2.01923 A30 2.21743 -0.02435 -0.00072 -0.03017 -0.03111 2.18632 D1 -2.93825 0.00097 -0.00314 -0.03846 -0.04112 -2.97937 D2 -0.96449 0.00268 0.00242 -0.01635 -0.01606 -0.98055 D3 1.18528 0.00130 -0.00960 -0.03688 -0.04446 1.14082 D4 1.39791 -0.00273 -0.00757 -0.02604 -0.03113 1.36678 D5 -2.91152 -0.00102 -0.00201 -0.00394 -0.00607 -2.91759 D6 -0.76174 -0.00240 -0.01404 -0.02446 -0.03447 -0.79621 D7 -0.78094 -0.00083 -0.00697 -0.02655 -0.03543 -0.81637 D8 1.19281 0.00088 -0.00141 -0.00445 -0.01037 1.18245 D9 -2.94059 -0.00050 -0.01344 -0.02498 -0.03877 -2.97936 D10 -0.05945 0.00760 -0.05784 -0.00783 -0.06579 -0.12524 D11 3.01380 0.00908 -0.04970 0.01615 -0.03367 2.98013 D12 2.86292 0.00288 0.01445 0.09304 0.10809 2.97101 D13 -0.34702 0.00436 0.02258 0.11703 0.14022 -0.20680 D14 -1.72087 0.00323 -0.03918 -0.00895 -0.04862 -1.76949 D15 1.35238 0.00471 -0.03104 0.01503 -0.01649 1.33588 D16 1.51575 -0.00029 0.01910 0.02677 0.04574 1.56149 D17 -1.17058 -0.00277 -0.03841 -0.08358 -0.12274 -1.29332 D18 -2.91196 -0.00112 0.01094 0.00102 0.01055 -2.90140 D19 -0.34475 0.00059 0.02818 0.05354 0.08301 -0.26174 D20 -3.03108 -0.00188 -0.02933 -0.05681 -0.08548 -3.11655 D21 1.51073 -0.00023 0.02002 0.02779 0.04782 1.55855 D22 -3.03464 -0.00162 -0.02849 -0.05193 -0.07968 -3.11432 D23 0.56221 -0.00410 -0.08601 -0.16228 -0.24816 0.31405 D24 -1.17917 -0.00245 -0.03665 -0.07768 -0.11487 -1.29403 D25 1.15361 0.00197 -0.00946 -0.02770 -0.03482 1.11879 D26 -0.79489 -0.00206 -0.01102 -0.01811 -0.02529 -0.82019 D27 -2.96817 -0.00088 -0.00858 -0.01697 -0.02505 -2.99322 D28 -2.97250 0.00153 -0.00372 -0.02941 -0.03269 -3.00518 D29 1.36218 -0.00250 -0.00528 -0.01982 -0.02316 1.33903 D30 -0.81109 -0.00132 -0.00285 -0.01868 -0.02291 -0.83400 D31 -0.99628 0.00310 0.00188 -0.00767 -0.00823 -1.00452 D32 -2.94479 -0.00092 0.00032 0.00192 0.00129 -2.94349 D33 1.16512 0.00025 0.00276 0.00306 0.00154 1.16666 D34 -1.59461 -0.00105 -0.00891 -0.05136 -0.06077 -1.65538 D35 1.33288 0.00649 -0.07100 0.02768 -0.04354 1.28934 D36 0.01710 0.00527 -0.02560 -0.03489 -0.06082 -0.04372 D37 2.94459 0.01280 -0.08768 0.04414 -0.04359 2.90100 D38 2.94348 -0.00034 0.04159 0.03441 0.07641 3.01989 D39 -0.41221 0.00720 -0.02050 0.11344 0.09364 -0.31858 Item Value Threshold Converged? Maximum Force 0.047435 0.000450 NO RMS Force 0.011968 0.000300 NO Maximum Displacement 0.201228 0.001800 NO RMS Displacement 0.068086 0.001200 NO Predicted change in Energy=-2.066668D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.308656 -0.595625 -0.537255 2 1 0 -1.705293 0.077935 -1.134462 3 1 0 -3.317283 -0.247869 -0.467082 4 6 0 -1.846311 0.623617 1.505060 5 1 0 -2.267304 -0.060664 2.217909 6 1 0 -0.785153 0.487178 1.328026 7 6 0 -2.466795 1.711491 1.130436 8 1 0 -3.512424 1.868796 1.322061 9 1 0 -2.041053 2.383257 0.392185 10 6 0 -1.518738 3.089289 2.897677 11 1 0 -0.525720 2.949315 2.488904 12 1 0 -1.748064 2.333129 3.620158 13 6 0 -2.316277 4.116963 2.601728 14 1 0 -1.927106 4.859957 1.951531 15 6 0 -1.849843 -1.730375 -0.007678 16 1 0 -0.868672 -2.063213 -0.266847 17 1 0 -3.323230 3.993253 2.897110 18 1 0 -2.501069 -2.215114 0.678322 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083692 0.000000 3 H 1.069199 1.774840 0.000000 4 C 2.423090 2.699025 2.610095 0.000000 5 H 2.806924 3.401979 2.889062 1.074071 0.000000 6 H 2.640605 2.660449 3.189732 1.084442 1.813504 7 C 2.851137 2.894504 2.667299 1.307216 2.088762 8 H 3.313530 3.536582 2.778378 2.088035 2.464889 9 H 3.131966 2.785300 3.047938 2.091112 3.058955 10 C 5.099149 5.035991 5.068826 2.850653 3.308268 11 H 4.990301 4.771269 5.172298 2.849698 3.488055 12 H 5.116244 5.262523 5.082277 2.721346 2.822438 13 C 5.662310 5.535898 5.428754 3.691478 4.195507 14 H 6.008578 5.695638 5.819980 4.260568 4.939555 15 C 1.333649 2.135538 2.135944 2.798155 2.813441 16 H 2.073762 2.457073 3.054712 3.363702 3.484306 17 H 5.820826 5.848163 5.413404 3.933641 4.243882 18 H 2.034059 3.029443 2.418308 3.028300 2.658314 6 7 8 9 10 6 H 0.000000 7 C 2.089475 0.000000 8 H 3.057272 1.074619 0.000000 9 H 2.459309 1.085145 1.815013 0.000000 10 C 3.126170 2.433163 2.819035 2.654955 0.000000 11 H 2.734422 2.673092 3.383703 2.648186 1.082946 12 H 3.096548 2.664906 2.934250 3.241630 1.070676 13 C 4.140289 2.823765 2.850013 2.821978 1.334079 14 H 4.562238 3.298227 3.443329 2.928922 2.048712 15 C 2.799145 3.677278 4.181676 4.137441 5.637365 16 H 3.009168 4.330680 4.997474 4.645417 6.081536 17 H 4.603957 3.010158 2.651394 3.242023 2.018252 18 H 3.266323 3.952697 4.256238 4.630174 5.833285 11 12 13 14 15 11 H 0.000000 12 H 1.775823 0.000000 13 C 2.140613 2.131227 0.000000 14 H 2.429651 3.033353 1.061249 0.000000 15 C 5.466784 5.448268 6.420118 6.875823 0.000000 16 H 5.730377 5.933799 6.965548 7.346548 1.068011 17 H 3.013718 2.399991 1.056650 1.895905 6.585482 18 H 5.818208 5.468815 6.620335 7.211597 1.062857 16 17 18 16 H 0.000000 17 H 7.260596 0.000000 18 H 1.892390 6.644004 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7536819 1.0767914 1.0238277 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 215.4033012673 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.728491321 A.U. after 12 cycles Convg = 0.4667D-08 -V/T = 2.0007 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.008729825 -0.020122913 -0.021189303 2 1 0.000336914 -0.011720644 -0.001109619 3 1 -0.001213844 -0.005683751 0.008964923 4 6 0.023307071 0.010574188 0.031090930 5 1 -0.002799833 -0.001496854 -0.004896638 6 1 -0.010530127 -0.001024560 -0.003691639 7 6 -0.013233398 -0.005182536 -0.035636072 8 1 0.002524718 0.001453485 0.004907807 9 1 -0.000919224 -0.003261333 0.011053968 10 6 0.011844442 0.025728169 0.015132126 11 1 -0.003819236 0.011399026 0.003879557 12 1 -0.010259002 0.000088288 -0.003321949 13 6 0.034262431 -0.038981648 0.010755754 14 1 -0.011855481 0.011107424 -0.007192812 15 6 -0.019287510 0.030760411 -0.027542963 16 1 0.003417153 -0.005959866 0.011499395 17 1 -0.013915417 0.021682262 0.005969208 18 1 0.003410518 -0.019359147 0.001327325 ------------------------------------------------------------------- Cartesian Forces: Max 0.038981648 RMS 0.015140195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.040666227 RMS 0.010223626 Search for a local minimum. Step number 18 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 17 18 DE= -2.46D-02 DEPred=-2.07D-02 R= 1.19D+00 SS= 1.41D+00 RLast= 6.40D-01 DXNew= 5.0454D+00 1.9195D+00 Trust test= 1.19D+00 RLast= 6.40D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00201 0.00235 0.00237 0.00271 0.00340 Eigenvalues --- 0.00541 0.01307 0.01754 0.02774 0.03234 Eigenvalues --- 0.03390 0.04583 0.05770 0.06091 0.06570 Eigenvalues --- 0.07740 0.07929 0.08004 0.08143 0.08519 Eigenvalues --- 0.08599 0.08880 0.09053 0.10802 0.13492 Eigenvalues --- 0.16052 0.16113 0.17125 0.20598 0.21678 Eigenvalues --- 0.21811 0.28504 0.28848 0.33784 0.35430 Eigenvalues --- 0.36340 0.37030 0.37135 0.37230 0.37230 Eigenvalues --- 0.37236 0.37276 0.37334 0.37901 0.39588 Eigenvalues --- 0.51803 0.59609 0.74521 RFO step: Lambda=-3.07443472D-02 EMin= 2.01092795D-03 Quartic linear search produced a step of 0.84283. Iteration 1 RMS(Cart)= 0.07555081 RMS(Int)= 0.02910367 Iteration 2 RMS(Cart)= 0.05995999 RMS(Int)= 0.00338571 Iteration 3 RMS(Cart)= 0.00052659 RMS(Int)= 0.00338127 Iteration 4 RMS(Cart)= 0.00000138 RMS(Int)= 0.00338127 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00338127 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04788 -0.00649 0.00654 -0.00069 0.00585 2.05373 R2 2.02049 -0.00012 0.00573 0.00012 0.00585 2.02635 R3 4.57898 0.04067 0.22620 0.15741 0.38361 4.96259 R4 2.52023 -0.01476 0.04341 -0.09850 -0.05509 2.46514 R5 2.02970 -0.00120 -0.02137 0.01121 -0.01017 2.01953 R6 2.04930 -0.00957 -0.02191 -0.00673 -0.02864 2.02066 R7 2.47028 0.02096 -0.07029 0.04270 -0.02759 2.44269 R8 2.03073 -0.00137 -0.01876 0.01083 -0.00793 2.02281 R9 2.05063 -0.00990 -0.02159 -0.00726 -0.02886 2.02177 R10 4.59801 0.03832 0.23207 0.15238 0.38446 4.98247 R11 2.04647 -0.00644 0.00793 -0.00118 0.00675 2.05322 R12 2.02328 -0.00011 0.00816 -0.00025 0.00791 2.03120 R13 2.52104 -0.01196 0.00902 -0.09234 -0.08332 2.43772 R14 2.00547 0.00784 -0.01239 0.02653 0.01415 2.01962 R15 1.99678 0.01239 -0.03469 0.02033 -0.01436 1.98242 R16 2.01825 0.00221 -0.01483 0.01360 -0.00123 2.01702 R17 2.00851 0.00760 -0.02948 0.01471 -0.01476 1.99375 A1 1.93825 0.00584 -0.00445 -0.00759 -0.01532 1.92293 A2 1.61632 -0.00782 0.00868 0.01432 0.02277 1.63909 A3 2.16052 -0.00272 0.00716 0.01367 0.01788 2.17840 A4 1.53181 -0.00910 -0.08711 -0.04875 -0.13550 1.39631 A5 2.18367 -0.00343 0.01166 -0.00612 -0.00535 2.17831 A6 1.59860 0.02184 -0.03836 0.03102 -0.00616 1.59244 A7 1.73558 -0.01103 0.00744 -0.03025 -0.02126 1.71432 A8 1.55660 -0.00925 -0.05067 -0.02524 -0.07789 1.47872 A9 1.65754 0.01869 -0.06847 -0.00799 -0.07612 1.58141 A10 1.99515 0.00212 0.02927 -0.00246 0.02087 2.01603 A11 2.13453 -0.00216 0.01917 0.00870 0.02105 2.15558 A12 2.12045 0.00011 -0.00876 0.01097 -0.01132 2.10913 A13 2.13243 -0.00202 0.01815 0.01109 0.02224 2.15467 A14 2.12225 0.00004 -0.00605 0.00962 -0.01185 2.11040 A15 1.64902 0.01824 -0.07264 -0.01424 -0.08640 1.56263 A16 1.99594 0.00208 0.02919 -0.00298 0.02030 2.01624 A17 1.73830 -0.01073 0.01132 -0.02559 -0.01271 1.72559 A18 1.56151 -0.00919 -0.05442 -0.02579 -0.08209 1.47942 A19 1.58073 -0.00676 0.01319 0.01274 0.02570 1.60643 A20 1.57753 -0.00984 -0.08245 -0.05832 -0.14019 1.43734 A21 1.61295 0.02088 -0.02461 0.03456 0.01073 1.62368 A22 1.93888 0.00572 -0.00682 -0.00778 -0.01661 1.92227 A23 2.17003 -0.00314 0.00830 0.00602 0.01215 2.18218 A24 2.17206 -0.00305 0.01116 0.00220 0.00595 2.17801 A25 2.04429 0.00787 0.00019 0.04429 0.04198 2.08627 A26 2.00149 0.01775 0.01529 0.06520 0.07799 2.07948 A27 2.21768 -0.02352 -0.01203 -0.08985 -0.10439 2.11329 A28 2.07700 0.00395 0.01465 0.01686 0.03097 2.10797 A29 2.01923 0.01463 0.01302 0.05516 0.06763 2.08687 A30 2.18632 -0.01854 -0.02622 -0.07126 -0.09802 2.08830 D1 -2.97937 0.00240 -0.03466 -0.01827 -0.05246 -3.03183 D2 -0.98055 0.00225 -0.01353 -0.02704 -0.04302 -1.02357 D3 1.14082 0.00219 -0.03747 -0.01867 -0.05383 1.08699 D4 1.36678 -0.00332 -0.02624 -0.00867 -0.03205 1.33473 D5 -2.91759 -0.00347 -0.00512 -0.01744 -0.02261 -2.94019 D6 -0.79621 -0.00354 -0.02905 -0.00907 -0.03342 -0.82963 D7 -0.81637 0.00078 -0.02986 -0.00135 -0.03347 -0.84984 D8 1.18245 0.00063 -0.00874 -0.01012 -0.02402 1.15843 D9 -2.97936 0.00057 -0.03268 -0.00175 -0.03484 -3.01420 D10 -0.12524 0.00873 -0.05545 0.02319 -0.03205 -0.15729 D11 2.98013 0.00958 -0.02837 0.04335 0.01519 2.99533 D12 2.97101 -0.00052 0.09110 0.02183 0.11267 3.08368 D13 -0.20680 0.00032 0.11818 0.04199 0.15991 -0.04689 D14 -1.76949 0.00367 -0.04098 -0.01602 -0.05694 -1.82643 D15 1.33588 0.00452 -0.01390 0.00415 -0.00970 1.32618 D16 1.56149 -0.00060 0.03856 0.04662 0.08462 1.64611 D17 -1.29332 -0.00136 -0.10345 -0.02932 -0.13328 -1.42660 D18 -2.90140 -0.00182 0.00890 0.00890 0.01550 -2.88590 D19 -0.26174 0.00067 0.06996 0.08641 0.15753 -0.10422 D20 -3.11655 -0.00010 -0.07204 0.01047 -0.06037 3.10626 D21 1.55855 -0.00055 0.04030 0.04869 0.08840 1.64695 D22 -3.11432 0.00003 -0.06715 0.01316 -0.05289 3.11598 D23 0.31405 -0.00073 -0.20916 -0.06277 -0.27079 0.04327 D24 -1.29403 -0.00119 -0.09681 -0.02455 -0.12201 -1.41604 D25 1.11879 0.00248 -0.02935 -0.01524 -0.04184 1.07695 D26 -0.82019 -0.00303 -0.02132 -0.00682 -0.02356 -0.84375 D27 -2.99322 -0.00021 -0.02111 -0.00705 -0.02711 -3.02032 D28 -3.00518 0.00283 -0.02755 -0.01270 -0.03988 -3.04506 D29 1.33903 -0.00269 -0.01952 -0.00428 -0.02160 1.31742 D30 -0.83400 0.00014 -0.01931 -0.00451 -0.02514 -0.85915 D31 -1.00452 0.00255 -0.00694 -0.02213 -0.03234 -1.03685 D32 -2.94349 -0.00296 0.00109 -0.01372 -0.01406 -2.95755 D33 1.16666 -0.00014 0.00129 -0.01395 -0.01760 1.14906 D34 -1.65538 -0.00022 -0.05122 -0.03413 -0.08568 -1.74106 D35 1.28934 0.00723 -0.03670 0.05137 0.01448 1.30382 D36 -0.04372 0.00566 -0.05126 0.00543 -0.04578 -0.08950 D37 2.90100 0.01312 -0.03674 0.09093 0.05438 2.95538 D38 3.01989 -0.00244 0.06440 0.01278 0.07725 3.09714 D39 -0.31858 0.00502 0.07892 0.09828 0.17741 -0.14117 Item Value Threshold Converged? Maximum Force 0.040666 0.000450 NO RMS Force 0.010224 0.000300 NO Maximum Displacement 0.378398 0.001800 NO RMS Displacement 0.112098 0.001200 NO Predicted change in Energy=-2.529824D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.324935 -0.717659 -0.625321 2 1 0 -1.782988 -0.020762 -1.259146 3 1 0 -3.313316 -0.349661 -0.431678 4 6 0 -1.879160 0.652834 1.569986 5 1 0 -2.293313 -0.040575 2.269816 6 1 0 -0.846545 0.507233 1.333588 7 6 0 -2.533190 1.659525 1.090747 8 1 0 -3.572138 1.832944 1.281330 9 1 0 -2.067257 2.346936 0.416207 10 6 0 -1.512396 3.193029 2.977026 11 1 0 -0.499708 3.021092 2.622880 12 1 0 -1.826853 2.381140 3.607333 13 6 0 -2.249409 4.200627 2.652030 14 1 0 -1.837264 4.982973 2.051809 15 6 0 -1.812762 -1.792419 -0.092137 16 1 0 -0.839156 -2.129614 -0.370788 17 1 0 -3.266569 4.193493 2.908639 18 1 0 -2.372030 -2.339815 0.615462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086787 0.000000 3 H 1.072296 1.770531 0.000000 4 C 2.626088 2.909805 2.658657 0.000000 5 H 2.973426 3.565725 2.904137 1.068691 0.000000 6 H 2.742868 2.806773 3.152045 1.069288 1.808246 7 C 2.939263 2.984655 2.638788 1.292614 2.082806 8 H 3.420001 3.618190 2.786602 2.083783 2.474382 9 H 3.246987 2.914380 3.089208 2.058293 3.031036 10 C 5.378718 5.324174 5.235765 2.926921 3.400907 11 H 5.278307 5.096058 5.348709 2.936004 3.565877 12 H 5.269346 5.427124 5.097103 2.672183 2.805573 13 C 5.910692 5.773645 5.598775 3.727565 4.258616 14 H 6.316808 6.000228 6.064934 4.357065 5.048915 15 C 1.304498 2.121689 2.109147 2.957418 2.979716 16 H 2.065415 2.475330 3.048509 3.548271 3.667621 17 H 6.123313 6.109941 5.639162 4.031520 4.391201 18 H 2.042829 3.039594 2.437875 3.179620 2.833653 6 7 8 9 10 6 H 0.000000 7 C 2.057066 0.000000 8 H 3.031351 1.070424 0.000000 9 H 2.390864 1.069876 1.810329 0.000000 10 C 3.218345 2.636609 2.994621 2.753460 0.000000 11 H 2.846411 2.887274 3.556863 2.789463 1.086517 12 H 3.105228 2.711613 2.959194 3.200351 1.074864 13 C 4.165030 2.995887 3.038808 2.910027 1.289987 14 H 4.640001 3.528918 3.677786 3.110753 2.040947 15 C 2.873094 3.719428 4.257354 4.178210 5.862139 16 H 3.139732 4.400387 5.089258 4.708194 6.323894 17 H 4.682500 3.203680 2.883348 3.325709 2.020576 18 H 3.308851 4.030705 4.392670 4.700875 6.076868 11 12 13 14 15 11 H 0.000000 12 H 1.772004 0.000000 13 C 2.110358 2.098020 0.000000 14 H 2.442162 3.031385 1.068735 0.000000 15 C 5.680257 5.577174 6.605885 7.106549 0.000000 16 H 5.967164 6.094907 7.155292 7.579848 1.067359 17 H 3.018559 2.417763 1.049053 1.844004 6.851959 18 H 6.022843 5.615686 6.851280 7.481463 1.055045 16 17 18 16 H 0.000000 17 H 7.525201 0.000000 18 H 1.834823 6.981616 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.5371171 0.9986993 0.9515152 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 211.9804391138 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.756477843 A.U. after 11 cycles Convg = 0.4945D-08 -V/T = 1.9999 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005862058 0.019698112 -0.020207054 2 1 0.000879768 -0.014094838 -0.000488383 3 1 -0.000232019 -0.009094348 0.003871350 4 6 0.016335092 -0.009041364 0.017421043 5 1 -0.003482256 -0.003448853 -0.000641391 6 1 0.001908394 -0.001437855 0.000760671 7 6 -0.014425490 0.012154842 -0.018021314 8 1 -0.001249815 0.001119082 0.003710548 9 1 -0.000775651 0.001620357 -0.001433822 10 6 0.036888339 -0.030889497 0.020407207 11 1 -0.005532920 0.012084908 0.003660249 12 1 -0.007253231 0.005925903 -0.001496457 13 6 0.005437304 0.017594620 -0.008068759 14 1 -0.006865441 0.005235656 -0.004277781 15 6 0.001320391 -0.002805340 -0.015556358 16 1 0.005680951 -0.002287831 0.005822738 17 1 -0.018296897 0.012233924 0.007597867 18 1 -0.004474459 -0.014567479 0.006939648 ------------------------------------------------------------------- Cartesian Forces: Max 0.036888339 RMS 0.011520877 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.039854322 RMS 0.009432285 Search for a local minimum. Step number 19 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 18 19 DE= -2.80D-02 DEPred=-2.53D-02 R= 1.11D+00 SS= 1.41D+00 RLast= 8.23D-01 DXNew= 5.0454D+00 2.4684D+00 Trust test= 1.11D+00 RLast= 8.23D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00236 0.00238 0.00273 0.00337 Eigenvalues --- 0.00545 0.01538 0.01925 0.02581 0.02851 Eigenvalues --- 0.03283 0.03467 0.05897 0.06508 0.06555 Eigenvalues --- 0.07433 0.08091 0.08137 0.08164 0.08356 Eigenvalues --- 0.08391 0.08640 0.08865 0.10624 0.12404 Eigenvalues --- 0.15662 0.16066 0.16703 0.20552 0.21555 Eigenvalues --- 0.21823 0.25664 0.28504 0.30259 0.35561 Eigenvalues --- 0.36513 0.36915 0.37214 0.37230 0.37232 Eigenvalues --- 0.37235 0.37273 0.37383 0.38448 0.47365 Eigenvalues --- 0.52688 0.59612 0.70022 RFO step: Lambda=-3.41977325D-02 EMin= 1.99166203D-03 Quartic linear search produced a step of 0.53095. Iteration 1 RMS(Cart)= 0.12660223 RMS(Int)= 0.02724229 Iteration 2 RMS(Cart)= 0.06130491 RMS(Int)= 0.00151601 Iteration 3 RMS(Cart)= 0.00040647 RMS(Int)= 0.00151125 Iteration 4 RMS(Cart)= 0.00000062 RMS(Int)= 0.00151125 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05373 -0.00831 0.00311 -0.00871 -0.00560 2.04813 R2 2.02635 -0.00221 0.00311 -0.00324 -0.00013 2.02622 R3 4.96259 0.02894 0.20368 0.17728 0.38096 5.34354 R4 2.46514 0.01605 -0.02925 0.09782 0.06858 2.53372 R5 2.01953 0.00317 -0.00540 -0.00014 -0.00554 2.01399 R6 2.02066 0.00187 -0.01520 -0.00657 -0.02177 1.99889 R7 2.44269 0.03422 -0.01465 0.07011 0.05546 2.49815 R8 2.02281 0.00206 -0.00421 -0.00194 -0.00615 2.01666 R9 2.02177 0.00161 -0.01532 -0.00744 -0.02276 1.99901 R10 4.98247 0.02735 0.20413 0.17005 0.37418 5.35664 R11 2.05322 -0.00826 0.00358 -0.00868 -0.00510 2.04812 R12 2.03120 -0.00323 0.00420 -0.00661 -0.00241 2.02879 R13 2.43772 0.03985 -0.04424 0.16042 0.11618 2.55390 R14 2.01962 0.00359 0.00751 0.01404 0.02155 2.04116 R15 1.98242 0.01952 -0.00762 0.01594 0.00832 1.99074 R16 2.01702 0.00438 -0.00065 0.00902 0.00836 2.02538 R17 1.99375 0.01458 -0.00784 0.00699 -0.00085 1.99290 A1 1.92293 0.00585 -0.00813 0.06666 0.05952 1.98244 A2 1.63909 -0.00395 0.01209 0.05354 0.06602 1.70511 A3 2.17840 -0.00354 0.00949 -0.02776 -0.02149 2.15691 A4 1.39631 -0.00371 -0.07194 -0.02542 -0.09751 1.29881 A5 2.17831 -0.00157 -0.00284 -0.03228 -0.03695 2.14137 A6 1.59244 0.01435 -0.00327 0.04317 0.04020 1.63264 A7 1.71432 -0.00954 -0.01129 -0.01113 -0.02204 1.69228 A8 1.47872 -0.00677 -0.04135 -0.00728 -0.04944 1.42927 A9 1.58141 0.01779 -0.04042 0.03829 -0.00209 1.57932 A10 2.01603 0.00020 0.01108 0.01621 0.02346 2.03949 A11 2.15558 -0.00264 0.01118 -0.01653 -0.00854 2.14704 A12 2.10913 0.00226 -0.00601 -0.00128 -0.01250 2.09663 A13 2.15467 -0.00266 0.01181 -0.01696 -0.00840 2.14627 A14 2.11040 0.00228 -0.00629 -0.00105 -0.01359 2.09681 A15 1.56263 0.01783 -0.04587 0.03394 -0.01186 1.55077 A16 2.01624 0.00022 0.01078 0.01641 0.02374 2.03998 A17 1.72559 -0.00943 -0.00675 -0.00218 -0.00860 1.71698 A18 1.47942 -0.00677 -0.04359 -0.00876 -0.05329 1.42613 A19 1.60643 -0.00332 0.01364 0.05449 0.06893 1.67536 A20 1.43734 -0.00403 -0.07444 -0.04420 -0.11838 1.31896 A21 1.62368 0.01266 0.00570 0.04700 0.05326 1.67694 A22 1.92227 0.00571 -0.00882 0.06203 0.05490 1.97718 A23 2.18218 -0.00347 0.00645 -0.03265 -0.03019 2.15199 A24 2.17801 -0.00197 0.00316 -0.02697 -0.02446 2.15356 A25 2.08627 0.00497 0.02229 0.04923 0.07029 2.15656 A26 2.07948 0.00748 0.04141 0.05722 0.09740 2.17688 A27 2.11329 -0.01208 -0.05543 -0.10966 -0.16632 1.94697 A28 2.10797 0.00216 0.01644 0.02516 0.04127 2.14924 A29 2.08687 0.00567 0.03591 0.05197 0.08756 2.17442 A30 2.08830 -0.00782 -0.05204 -0.07658 -0.12895 1.95935 D1 -3.03183 0.00274 -0.02785 0.01031 -0.01918 -3.05101 D2 -1.02357 0.00248 -0.02284 0.02624 0.00149 -1.02208 D3 1.08699 0.00325 -0.02858 0.02139 -0.00795 1.07904 D4 1.33473 -0.00381 -0.01702 -0.04844 -0.06474 1.26999 D5 -2.94019 -0.00407 -0.01200 -0.03251 -0.04407 -2.98427 D6 -0.82963 -0.00331 -0.01774 -0.03736 -0.05352 -0.88315 D7 -0.84984 0.00031 -0.01777 -0.00935 -0.02680 -0.87663 D8 1.15843 0.00005 -0.01275 0.00658 -0.00613 1.15230 D9 -3.01420 0.00081 -0.01850 0.00173 -0.01557 -3.02977 D10 -0.15729 0.00826 -0.01701 0.13631 0.11880 -0.03849 D11 2.99533 0.00787 0.00807 0.07885 0.08643 3.08176 D12 3.08368 -0.00241 0.05982 0.04008 0.09974 -3.09977 D13 -0.04689 -0.00279 0.08490 -0.01738 0.06737 0.02048 D14 -1.82643 0.00335 -0.03023 0.04317 0.01358 -1.81285 D15 1.32618 0.00296 -0.00515 -0.01428 -0.01879 1.30739 D16 1.64611 -0.00160 0.04493 0.00413 0.04878 1.69489 D17 -1.42660 0.00138 -0.07076 0.03269 -0.03805 -1.46465 D18 -2.88590 -0.00131 0.00823 0.02235 0.02978 -2.85612 D19 -0.10422 -0.00175 0.08364 -0.00611 0.07768 -0.02654 D20 3.10626 0.00123 -0.03206 0.02245 -0.00915 3.09711 D21 1.64695 -0.00145 0.04694 0.01211 0.05869 1.70564 D22 3.11598 0.00105 -0.02808 0.01864 -0.00910 3.10688 D23 0.04327 0.00403 -0.14377 0.04720 -0.09593 -0.05266 D24 -1.41604 0.00134 -0.06478 0.03687 -0.02809 -1.44414 D25 1.07695 0.00321 -0.02222 0.02269 -0.00048 1.07647 D26 -0.84375 -0.00304 -0.01251 -0.03331 -0.04405 -0.88780 D27 -3.02032 0.00044 -0.01439 -0.00139 -0.01354 -3.03386 D28 -3.04506 0.00286 -0.02118 0.01144 -0.01177 -3.05683 D29 1.31742 -0.00338 -0.01147 -0.04456 -0.05534 1.26209 D30 -0.85915 0.00010 -0.01335 -0.01265 -0.02483 -0.88398 D31 -1.03685 0.00247 -0.01717 0.02698 0.00687 -1.02998 D32 -2.95755 -0.00377 -0.00746 -0.02902 -0.03670 -2.99425 D33 1.14906 -0.00029 -0.00934 0.00289 -0.00619 1.14287 D34 -1.74106 0.00124 -0.04549 0.03074 -0.01404 -1.75510 D35 1.30382 0.00480 0.00769 -0.01270 -0.00424 1.29958 D36 -0.08950 0.00575 -0.02431 0.12721 0.10204 0.01254 D37 2.95538 0.00930 0.02887 0.08377 0.11183 3.06721 D38 3.09714 -0.00270 0.04101 0.05106 0.09214 -3.09391 D39 -0.14117 0.00085 0.09420 0.00761 0.10193 -0.03924 Item Value Threshold Converged? Maximum Force 0.039854 0.000450 NO RMS Force 0.009432 0.000300 NO Maximum Displacement 0.672616 0.001800 NO RMS Displacement 0.178500 0.001200 NO Predicted change in Energy=-2.519211D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332315 -0.869657 -0.752546 2 1 0 -1.812826 -0.210646 -1.438482 3 1 0 -3.301059 -0.511648 -0.464384 4 6 0 -1.915938 0.633987 1.605730 5 1 0 -2.345991 -0.067082 2.283520 6 1 0 -0.902242 0.484615 1.343094 7 6 0 -2.591980 1.647432 1.092426 8 1 0 -3.623658 1.822762 1.301594 9 1 0 -2.108819 2.339671 0.454958 10 6 0 -1.475578 3.327004 3.084340 11 1 0 -0.443866 3.191756 2.781119 12 1 0 -1.870623 2.491030 3.629944 13 6 0 -2.203153 4.422327 2.772304 14 1 0 -1.821317 5.246048 2.187171 15 6 0 -1.789052 -1.982390 -0.238348 16 1 0 -0.806553 -2.326557 -0.493237 17 1 0 -3.223938 4.549426 2.999491 18 1 0 -2.260082 -2.606756 0.469089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083823 0.000000 3 H 1.072228 1.803970 0.000000 4 C 2.827681 3.160896 2.741607 0.000000 5 H 3.140385 3.762735 2.942919 1.065759 0.000000 6 H 2.875912 3.008274 3.164465 1.057766 1.809194 7 C 3.131627 3.234970 2.754646 1.321963 2.102088 8 H 3.624387 3.862885 2.944863 2.102854 2.483570 9 H 3.436249 3.190117 3.224383 2.066601 3.031889 10 C 5.750449 5.751924 5.537244 3.103635 3.594267 11 H 5.705095 5.590655 5.693157 3.176589 3.806009 12 H 5.541985 5.743808 5.275011 2.747382 2.929636 13 C 6.359745 6.272760 6.002137 3.974281 4.518197 14 H 6.804772 6.551408 6.509335 4.649531 5.339842 15 C 1.340786 2.140084 2.121400 3.203459 3.215339 16 H 2.125500 2.526491 3.085011 3.794894 3.896856 17 H 6.651258 6.659213 6.133420 4.357074 4.753477 18 H 2.124882 3.095191 2.518826 3.451492 3.122417 6 7 8 9 10 6 H 0.000000 7 C 2.066445 0.000000 8 H 3.032898 1.067170 0.000000 9 H 2.384501 1.057830 1.810725 0.000000 10 C 3.382282 2.834614 3.170990 2.879144 0.000000 11 H 3.099458 3.138632 3.764866 2.984818 1.083820 12 H 3.192671 2.769659 2.990138 3.187504 1.073591 13 C 4.386410 3.266989 3.307349 3.117121 1.351467 14 H 4.922237 3.839587 3.968825 3.395622 2.146433 15 C 3.061617 3.948577 4.496263 4.388979 6.271219 16 H 3.359160 4.636235 5.326758 4.936462 6.723795 17 H 4.965543 3.529565 3.236869 3.549810 2.135012 18 H 3.487719 4.312403 4.708825 4.948760 6.531806 11 12 13 14 15 11 H 0.000000 12 H 1.801987 0.000000 13 C 2.146968 2.139166 0.000000 14 H 2.543671 3.110330 1.080137 0.000000 15 C 6.139910 5.914543 7.089140 7.624599 0.000000 16 H 6.426876 6.429776 7.626381 8.096832 1.071786 17 H 3.101573 2.542818 1.053456 1.764226 7.430149 18 H 6.501297 6.010832 7.397029 8.050519 1.054595 16 17 18 16 H 0.000000 17 H 8.082205 0.000000 18 H 1.765596 7.651332 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.0486037 0.8674168 0.8301394 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 203.1136888143 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.775264434 A.U. after 12 cycles Convg = 0.2530D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.012684436 -0.025682708 0.007344042 2 1 -0.000131641 -0.009282058 0.003209478 3 1 0.000195225 -0.006383992 -0.000996458 4 6 -0.014356490 0.017573796 -0.005067518 5 1 -0.003146557 -0.004397295 0.001822740 6 1 0.011200541 -0.002657611 0.000634514 7 6 0.006553484 -0.018947037 0.009870035 8 1 -0.003750609 0.001323235 0.002470662 9 1 0.001920746 0.007362233 -0.008781251 10 6 -0.016511483 0.037469199 -0.004546787 11 1 -0.007026952 0.006834219 0.000780734 12 1 -0.003269124 0.006941648 0.000786790 13 6 0.037668392 -0.026440738 -0.000491282 14 1 0.006913937 -0.006034704 0.002763811 15 6 -0.002311956 0.027701226 -0.025114308 16 1 0.003140832 0.004617837 -0.004901662 17 1 -0.015095454 -0.005408986 0.011159677 18 1 -0.014677328 -0.004588263 0.009056781 ------------------------------------------------------------------- Cartesian Forces: Max 0.037668392 RMS 0.012617921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.049680019 RMS 0.008770571 Search for a local minimum. Step number 20 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 20 DE= -1.88D-02 DEPred=-2.52D-02 R= 7.46D-01 SS= 1.41D+00 RLast= 7.43D-01 DXNew= 5.0454D+00 2.2280D+00 Trust test= 7.46D-01 RLast= 7.43D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00211 0.00236 0.00238 0.00273 0.00341 Eigenvalues --- 0.00546 0.01439 0.01713 0.02603 0.03205 Eigenvalues --- 0.03301 0.04141 0.05671 0.06510 0.06566 Eigenvalues --- 0.06979 0.07976 0.08060 0.08133 0.08382 Eigenvalues --- 0.08420 0.08578 0.09505 0.09829 0.14125 Eigenvalues --- 0.15344 0.16066 0.16603 0.20087 0.20972 Eigenvalues --- 0.21703 0.21929 0.28506 0.29979 0.35544 Eigenvalues --- 0.36875 0.37211 0.37229 0.37230 0.37234 Eigenvalues --- 0.37269 0.37325 0.37676 0.38787 0.49972 Eigenvalues --- 0.59610 0.67323 0.72600 RFO step: Lambda=-2.03863643D-02 EMin= 2.10696604D-03 Quartic linear search produced a step of -0.01378. Iteration 1 RMS(Cart)= 0.10056054 RMS(Int)= 0.00974868 Iteration 2 RMS(Cart)= 0.02253099 RMS(Int)= 0.00047393 Iteration 3 RMS(Cart)= 0.00004631 RMS(Int)= 0.00047376 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00047376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04813 -0.00774 0.00008 -0.03686 -0.03678 2.01135 R2 2.02622 -0.00258 0.00000 -0.02052 -0.02052 2.00570 R3 5.34354 0.01691 -0.00525 0.27422 0.26897 5.61252 R4 2.53372 -0.03666 -0.00094 -0.04960 -0.05055 2.48317 R5 2.01399 0.00532 0.00008 0.02558 0.02566 2.03965 R6 1.99889 0.01095 0.00030 0.03146 0.03176 2.03065 R7 2.49815 -0.00685 -0.00076 -0.03298 -0.03374 2.46440 R8 2.01666 0.00433 0.00008 0.02247 0.02255 2.03921 R9 1.99901 0.01099 0.00031 0.03162 0.03194 2.03095 R10 5.35664 0.01632 -0.00515 0.26780 0.26265 5.61929 R11 2.04812 -0.00776 0.00007 -0.03831 -0.03824 2.00988 R12 2.02879 -0.00380 0.00003 -0.02353 -0.02349 2.00530 R13 2.55390 -0.04968 -0.00160 -0.04249 -0.04409 2.50981 R14 2.04116 -0.00366 -0.00030 0.00602 0.00572 2.04688 R15 1.99074 0.01638 -0.00011 0.05064 0.05052 2.04127 R16 2.02538 0.00256 -0.00012 0.01618 0.01606 2.04145 R17 1.99290 0.01535 0.00001 0.04274 0.04275 2.03565 A1 1.98244 0.00306 -0.00082 0.00582 0.00448 1.98693 A2 1.70511 -0.00265 -0.00091 -0.02404 -0.02480 1.68031 A3 2.15691 -0.00327 0.00030 -0.00918 -0.00868 2.14823 A4 1.29881 -0.00076 0.00134 -0.02533 -0.02397 1.27484 A5 2.14137 0.00063 0.00051 0.00213 0.00281 2.14417 A6 1.63264 0.00879 -0.00055 0.03132 0.03075 1.66339 A7 1.69228 -0.00617 0.00030 -0.06226 -0.06172 1.63056 A8 1.42927 -0.00398 0.00068 -0.03593 -0.03584 1.39343 A9 1.57932 0.01245 0.00003 0.04905 0.04870 1.62802 A10 2.03949 -0.00091 -0.00032 -0.02865 -0.03097 2.00851 A11 2.14704 -0.00203 0.00012 -0.00870 -0.00801 2.13903 A12 2.09663 0.00296 0.00017 0.03695 0.03730 2.13393 A13 2.14627 -0.00213 0.00012 -0.00662 -0.00595 2.14032 A14 2.09681 0.00309 0.00019 0.03505 0.03541 2.13221 A15 1.55077 0.01306 0.00016 0.04719 0.04702 1.59779 A16 2.03998 -0.00091 -0.00033 -0.02922 -0.03130 2.00868 A17 1.71698 -0.00634 0.00012 -0.05888 -0.05859 1.65839 A18 1.42613 -0.00408 0.00073 -0.03258 -0.03243 1.39370 A19 1.67536 -0.00234 -0.00095 -0.03749 -0.03826 1.63710 A20 1.31896 -0.00072 0.00163 -0.03155 -0.02985 1.28911 A21 1.67694 0.00707 -0.00073 0.02573 0.02492 1.70186 A22 1.97718 0.00380 -0.00076 0.01055 0.00867 1.98584 A23 2.15199 -0.00275 0.00042 -0.00777 -0.00727 2.14471 A24 2.15356 -0.00091 0.00034 -0.00414 -0.00376 2.14980 A25 2.15656 -0.00518 -0.00097 -0.01790 -0.01931 2.13725 A26 2.17688 -0.00725 -0.00134 -0.01254 -0.01432 2.16256 A27 1.94697 0.01256 0.00229 0.03432 0.03617 1.98314 A28 2.14924 -0.00346 -0.00057 -0.02677 -0.02741 2.12183 A29 2.17442 -0.00719 -0.00121 -0.01495 -0.01622 2.15820 A30 1.95935 0.01067 0.00178 0.04208 0.04379 2.00315 D1 -3.05101 0.00177 0.00026 0.00089 0.00053 -3.05048 D2 -1.02208 0.00119 -0.00002 -0.02433 -0.02342 -1.04549 D3 1.07904 0.00249 0.00011 0.00788 0.00837 1.08741 D4 1.26999 -0.00204 0.00089 -0.01028 -0.01046 1.25952 D5 -2.98427 -0.00262 0.00061 -0.03550 -0.03441 -3.01868 D6 -0.88315 -0.00132 0.00074 -0.00329 -0.00262 -0.88577 D7 -0.87663 -0.00020 0.00037 -0.00607 -0.00657 -0.88320 D8 1.15230 -0.00078 0.00008 -0.03129 -0.03051 1.12179 D9 -3.02977 0.00051 0.00021 0.00093 0.00128 -3.02850 D10 -0.03849 0.00309 -0.00164 -0.04773 -0.04935 -0.08784 D11 3.08176 0.00387 -0.00119 -0.02433 -0.02551 3.05625 D12 -3.09977 -0.00384 -0.00137 -0.02813 -0.02949 -3.12926 D13 0.02048 -0.00306 -0.00093 -0.00473 -0.00565 0.01483 D14 -1.81285 0.00090 -0.00019 -0.03828 -0.03849 -1.85134 D15 1.30739 0.00169 0.00026 -0.01487 -0.01464 1.29275 D16 1.69489 -0.00142 -0.00067 0.02687 0.02602 1.72092 D17 -1.46465 0.00199 0.00052 -0.02747 -0.02693 -1.49157 D18 -2.85612 -0.00063 -0.00041 -0.01319 -0.01385 -2.86997 D19 -0.02654 -0.00201 -0.00107 0.07005 0.06890 0.04236 D20 3.09711 0.00140 0.00013 0.01571 0.01595 3.11306 D21 1.70564 -0.00122 -0.00081 0.02999 0.02902 1.73466 D22 3.10688 0.00102 0.00013 0.01087 0.01113 3.11801 D23 -0.05266 0.00443 0.00132 -0.04348 -0.04182 -0.09448 D24 -1.44414 0.00181 0.00039 -0.02920 -0.02875 -1.47288 D25 1.07647 0.00255 0.00001 0.01137 0.01192 1.08839 D26 -0.88780 -0.00191 0.00061 -0.00812 -0.00774 -0.89554 D27 -3.03386 0.00068 0.00019 0.00101 0.00133 -3.03253 D28 -3.05683 0.00206 0.00016 0.00808 0.00788 -3.04895 D29 1.26209 -0.00240 0.00076 -0.01141 -0.01179 1.25030 D30 -0.88398 0.00019 0.00034 -0.00227 -0.00271 -0.88669 D31 -1.02998 0.00134 -0.00009 -0.01928 -0.01836 -1.04834 D32 -2.99425 -0.00313 0.00051 -0.03877 -0.03803 -3.03228 D33 1.14287 -0.00054 0.00009 -0.02964 -0.02895 1.11392 D34 -1.75510 0.00006 0.00019 -0.06438 -0.06426 -1.81935 D35 1.29958 0.00262 0.00006 -0.00227 -0.00228 1.29729 D36 0.01254 0.00143 -0.00141 -0.09420 -0.09555 -0.08301 D37 3.06721 0.00400 -0.00154 -0.03210 -0.03357 3.03364 D38 -3.09391 -0.00373 -0.00127 -0.04353 -0.04479 -3.13870 D39 -0.03924 -0.00117 -0.00140 0.01858 0.01718 -0.02206 Item Value Threshold Converged? Maximum Force 0.049680 0.000450 NO RMS Force 0.008771 0.000300 NO Maximum Displacement 0.326447 0.001800 NO RMS Displacement 0.121480 0.001200 NO Predicted change in Energy=-1.260969D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.323633 -1.024881 -0.834251 2 1 0 -1.800827 -0.383394 -1.503601 3 1 0 -3.277768 -0.659360 -0.546972 4 6 0 -1.919140 0.638975 1.592468 5 1 0 -2.373316 -0.089590 2.246600 6 1 0 -0.897209 0.438710 1.327397 7 6 0 -2.580595 1.649726 1.100987 8 1 0 -3.613231 1.844147 1.346606 9 1 0 -2.115666 2.385821 0.470869 10 6 0 -1.472949 3.481683 3.164807 11 1 0 -0.467681 3.350616 2.843148 12 1 0 -1.866063 2.648070 3.690744 13 6 0 -2.196013 4.551348 2.853461 14 1 0 -1.783326 5.394954 2.313775 15 6 0 -1.794449 -2.114189 -0.324286 16 1 0 -0.816331 -2.461508 -0.623743 17 1 0 -3.244838 4.658922 3.088424 18 1 0 -2.285953 -2.728728 0.411352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.064359 0.000000 3 H 1.061370 1.781194 0.000000 4 C 2.970016 3.262648 2.847585 0.000000 5 H 3.220075 3.805006 2.991106 1.079339 0.000000 6 H 2.974811 3.083330 3.222743 1.074575 1.817396 7 C 3.311298 3.394922 2.921249 1.304106 2.092991 8 H 3.827600 4.046039 3.156853 2.093522 2.467128 9 H 3.657796 3.415583 3.414616 2.085204 3.057329 10 C 6.084837 6.069626 5.846615 3.279074 3.795755 11 H 6.009393 5.883395 5.955620 3.320232 3.977730 12 H 5.845983 6.014586 5.557899 2.905520 3.136501 13 C 6.686541 6.594835 6.315427 4.119882 4.683804 14 H 7.170514 6.925458 6.860900 4.812283 5.516595 15 C 1.314037 2.094391 2.089581 3.356993 3.323183 16 H 2.092886 2.462100 3.051606 3.967464 4.035972 17 H 6.967181 6.971141 6.442151 4.489469 4.900671 18 H 2.110934 3.066428 2.486838 3.587619 3.215715 6 7 8 9 10 6 H 0.000000 7 C 2.086051 0.000000 8 H 3.058169 1.079104 0.000000 9 H 2.451432 1.074730 1.817423 0.000000 10 C 3.601005 2.973600 3.250875 2.978473 0.000000 11 H 3.310770 3.223750 3.795204 3.045389 1.063582 12 H 3.377182 2.866023 3.032140 3.240165 1.061159 13 C 4.574883 3.411522 3.407060 3.220669 1.328134 14 H 5.130546 4.016619 4.110012 3.544240 2.116883 15 C 3.170235 4.100791 4.665649 4.580998 6.602342 16 H 3.496391 4.794743 5.499418 5.136443 7.078543 17 H 5.140308 3.666931 3.330555 3.646040 2.128689 18 H 3.577766 4.442215 4.852583 5.117729 6.841908 11 12 13 14 15 11 H 0.000000 12 H 1.779736 0.000000 13 C 2.104518 2.105321 0.000000 14 H 2.488066 3.073802 1.083163 0.000000 15 C 6.454228 6.229343 7.395182 7.959065 0.000000 16 H 6.776554 6.769381 7.948246 8.443227 1.080287 17 H 3.079680 2.511441 1.080192 1.810481 7.721739 18 H 6.795453 6.311948 7.679290 8.358592 1.077217 16 17 18 16 H 0.000000 17 H 8.389180 0.000000 18 H 1.817310 7.916031 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.3080756 0.7866066 0.7574915 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 199.3286034563 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.788055129 A.U. after 11 cycles Convg = 0.6168D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001034572 -0.004641171 0.004580599 2 1 0.005280967 -0.000347873 -0.007900478 3 1 -0.007962444 -0.001389563 0.002476489 4 6 0.005042993 -0.015763771 0.004171280 5 1 0.000828931 0.003495082 -0.002296295 6 1 -0.000833770 0.002525047 0.002183379 7 6 -0.008781421 0.014789991 -0.001731183 8 1 0.003609318 -0.001943735 -0.000489077 9 1 -0.000984161 -0.003117613 -0.001297638 10 6 -0.014531536 0.019907588 -0.005076984 11 1 0.008803513 0.005062318 -0.000408897 12 1 -0.006493141 -0.002969939 0.004931968 13 6 0.007955170 -0.002252501 0.001086460 14 1 0.000458931 -0.007167989 0.001562312 15 6 0.006400737 -0.007710175 -0.004680697 16 1 -0.002829081 0.002779043 0.001881289 17 1 0.005480334 -0.003926016 0.004471954 18 1 -0.002479912 0.002671280 -0.003464480 ------------------------------------------------------------------- Cartesian Forces: Max 0.019907588 RMS 0.006120469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.019982814 RMS 0.004443701 Search for a local minimum. Step number 21 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 20 21 DE= -1.28D-02 DEPred=-1.26D-02 R= 1.01D+00 SS= 1.41D+00 RLast= 4.75D-01 DXNew= 5.0454D+00 1.4264D+00 Trust test= 1.01D+00 RLast= 4.75D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00236 0.00238 0.00272 0.00354 Eigenvalues --- 0.00594 0.01592 0.01916 0.02556 0.03252 Eigenvalues --- 0.03328 0.03560 0.05692 0.06394 0.06491 Eigenvalues --- 0.07012 0.07512 0.07872 0.08061 0.08137 Eigenvalues --- 0.08413 0.08494 0.09186 0.09566 0.13737 Eigenvalues --- 0.15280 0.16067 0.16439 0.17850 0.20523 Eigenvalues --- 0.21633 0.21784 0.28510 0.30407 0.35985 Eigenvalues --- 0.36722 0.37189 0.37226 0.37230 0.37231 Eigenvalues --- 0.37245 0.37288 0.38368 0.40468 0.52386 Eigenvalues --- 0.59573 0.63664 0.71883 RFO step: Lambda=-1.37973812D-02 EMin= 2.14541198D-03 Quartic linear search produced a step of 0.37123. Iteration 1 RMS(Cart)= 0.13488739 RMS(Int)= 0.00948166 Iteration 2 RMS(Cart)= 0.02212077 RMS(Int)= 0.00088567 Iteration 3 RMS(Cart)= 0.00003888 RMS(Int)= 0.00088558 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00088558 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01135 0.00735 -0.01365 0.03259 0.01893 2.03028 R2 2.00570 0.00735 -0.00762 0.03330 0.02568 2.03138 R3 5.61252 0.01072 0.09985 0.16434 0.26420 5.87671 R4 2.48317 -0.00012 -0.01877 0.01749 -0.00128 2.48189 R5 2.03965 -0.00410 0.00953 -0.02156 -0.01203 2.02763 R6 2.03065 -0.00180 0.01179 -0.00620 0.00560 2.03625 R7 2.46440 0.01537 -0.01253 0.05701 0.04448 2.50889 R8 2.03921 -0.00392 0.00837 -0.02119 -0.01282 2.02640 R9 2.03095 -0.00180 0.01186 -0.00621 0.00564 2.03659 R10 5.61929 0.01051 0.09750 0.16550 0.26300 5.88229 R11 2.00988 0.00782 -0.01420 0.03522 0.02102 2.03090 R12 2.00530 0.00718 -0.00872 0.03110 0.02238 2.02768 R13 2.50981 -0.01998 -0.01637 -0.08010 -0.09647 2.41334 R14 2.04688 -0.00619 0.00212 -0.02988 -0.02775 2.01913 R15 2.04127 -0.00474 0.01876 -0.01614 0.00261 2.04388 R16 2.04145 -0.00398 0.00596 -0.01670 -0.01074 2.03071 R17 2.03565 -0.00276 0.01587 -0.01204 0.00383 2.03948 A1 1.98693 0.00243 0.00166 0.05643 0.05729 2.04422 A2 1.68031 -0.00052 -0.00921 0.05635 0.04847 1.72878 A3 2.14823 -0.00215 -0.00322 -0.03074 -0.03734 2.11088 A4 1.27484 -0.00070 -0.00890 -0.00973 -0.01750 1.25734 A5 2.14417 0.00020 0.00104 -0.01659 -0.01615 2.12803 A6 1.66339 0.00616 0.01142 0.05213 0.06440 1.72779 A7 1.63056 -0.00303 -0.02291 0.01771 -0.00490 1.62566 A8 1.39343 -0.00209 -0.01331 0.01255 -0.00091 1.39252 A9 1.62802 0.00740 0.01808 0.03274 0.05086 1.67888 A10 2.00851 0.00041 -0.01150 0.02334 0.01092 2.01943 A11 2.13903 -0.00079 -0.00297 -0.00656 -0.00978 2.12925 A12 2.13393 0.00055 0.01385 -0.01279 0.00054 2.13447 A13 2.14032 -0.00099 -0.00221 -0.00856 -0.01134 2.12898 A14 2.13221 0.00077 0.01314 -0.01021 0.00233 2.13454 A15 1.59779 0.00798 0.01746 0.03290 0.05042 1.64821 A16 2.00868 0.00041 -0.01162 0.02350 0.01097 2.01965 A17 1.65839 -0.00325 -0.02175 0.02469 0.00326 1.66165 A18 1.39370 -0.00229 -0.01204 0.01151 -0.00072 1.39298 A19 1.63710 -0.00005 -0.01420 0.06045 0.04737 1.68446 A20 1.28911 -0.00067 -0.01108 -0.02213 -0.03172 1.25739 A21 1.70186 0.00522 0.00925 0.05362 0.06374 1.76559 A22 1.98584 0.00296 0.00322 0.06306 0.06568 2.05152 A23 2.14471 -0.00185 -0.00270 -0.02781 -0.03363 2.11108 A24 2.14980 -0.00074 -0.00139 -0.02805 -0.02923 2.12057 A25 2.13725 -0.00123 -0.00717 0.01014 0.00077 2.13802 A26 2.16256 -0.00497 -0.00532 -0.04135 -0.04887 2.11369 A27 1.98314 0.00622 0.01343 0.03314 0.04435 2.02749 A28 2.12183 0.00146 -0.01017 0.03433 0.02409 2.14593 A29 2.15820 -0.00443 -0.00602 -0.03460 -0.04069 2.11752 A30 2.00315 0.00297 0.01626 0.00025 0.01645 2.01959 D1 -3.05048 0.00079 0.00020 -0.00298 -0.00401 -3.05448 D2 -1.04549 0.00175 -0.00869 0.01752 0.00795 -1.03754 D3 1.08741 0.00110 0.00311 -0.00181 0.00036 1.08777 D4 1.25952 -0.00191 -0.00388 -0.04604 -0.05021 1.20932 D5 -3.01868 -0.00094 -0.01277 -0.02554 -0.03825 -3.05693 D6 -0.88577 -0.00159 -0.00097 -0.04487 -0.04584 -0.93161 D7 -0.88320 -0.00031 -0.00244 -0.01368 -0.01525 -0.89845 D8 1.12179 0.00065 -0.01133 0.00681 -0.00330 1.11849 D9 -3.02850 0.00001 0.00047 -0.01252 -0.01088 -3.03938 D10 -0.08784 0.00409 -0.01832 0.11975 0.10051 0.01267 D11 3.05625 0.00430 -0.00947 0.12791 0.11752 -3.10942 D12 -3.12926 -0.00213 -0.01095 -0.00109 -0.01156 -3.14082 D13 0.01483 -0.00193 -0.00210 0.00707 0.00545 0.02028 D14 -1.85134 0.00100 -0.01429 0.02261 0.00876 -1.84258 D15 1.29275 0.00121 -0.00543 0.03077 0.02577 1.31852 D16 1.72092 -0.00154 0.00966 -0.00714 0.00250 1.72342 D17 -1.49157 0.00195 -0.01000 0.07824 0.06820 -1.42338 D18 -2.86997 -0.00034 -0.00514 0.04272 0.03736 -2.83261 D19 0.04236 -0.00263 0.02558 -0.04867 -0.02296 0.01940 D20 3.11306 0.00086 0.00592 0.03671 0.04273 -3.12739 D21 1.73466 -0.00143 0.01078 0.00119 0.01189 1.74655 D22 3.11801 0.00063 0.00413 0.02904 0.03329 -3.13189 D23 -0.09448 0.00412 -0.01553 0.11442 0.09899 0.00450 D24 -1.47288 0.00183 -0.01067 0.07890 0.06815 -1.40473 D25 1.08839 0.00123 0.00442 0.00121 0.00465 1.09304 D26 -0.89554 -0.00191 -0.00287 -0.04839 -0.05151 -0.94705 D27 -3.03253 0.00020 0.00049 -0.00590 -0.00418 -3.03671 D28 -3.04895 0.00092 0.00292 -0.00120 0.00064 -3.04831 D29 1.25030 -0.00222 -0.00438 -0.05080 -0.05552 1.19478 D30 -0.88669 -0.00011 -0.00101 -0.00831 -0.00819 -0.89488 D31 -1.04834 0.00181 -0.00682 0.01897 0.01127 -1.03707 D32 -3.03228 -0.00132 -0.01412 -0.03063 -0.04489 -3.07716 D33 1.11392 0.00079 -0.01075 0.01186 0.00244 1.11636 D34 -1.81935 0.00080 -0.02385 -0.00609 -0.02967 -1.84902 D35 1.29729 0.00184 -0.00085 0.09543 0.09474 1.39203 D36 -0.08301 0.00383 -0.03547 0.09697 0.06072 -0.02228 D37 3.03364 0.00486 -0.01246 0.19849 0.18513 -3.06442 D38 -3.13870 -0.00177 -0.01663 -0.01491 -0.03086 3.11362 D39 -0.02206 -0.00073 0.00638 0.08660 0.09355 0.07148 Item Value Threshold Converged? Maximum Force 0.019983 0.000450 NO RMS Force 0.004444 0.000300 NO Maximum Displacement 0.413343 0.001800 NO RMS Displacement 0.155608 0.001200 NO Predicted change in Energy=-9.486020D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289794 -1.177376 -0.915253 2 1 0 -1.761833 -0.568056 -1.625376 3 1 0 -3.267789 -0.845989 -0.616512 4 6 0 -1.966320 0.616263 1.604512 5 1 0 -2.429631 -0.104881 2.249931 6 1 0 -0.931542 0.433390 1.366021 7 6 0 -2.631351 1.659925 1.123734 8 1 0 -3.658696 1.841870 1.371389 9 1 0 -2.174486 2.380135 0.464912 10 6 0 -1.479017 3.661697 3.210455 11 1 0 -0.450466 3.569348 2.912888 12 1 0 -1.916279 2.840977 3.745764 13 6 0 -2.149281 4.714432 2.939463 14 1 0 -1.722984 5.551008 2.429509 15 6 0 -1.759009 -2.284438 -0.448783 16 1 0 -0.782954 -2.630711 -0.735469 17 1 0 -3.161782 4.840033 3.298447 18 1 0 -2.295777 -2.916304 0.242153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074378 0.000000 3 H 1.074959 1.833836 0.000000 4 C 3.109822 3.446245 2.960566 0.000000 5 H 3.344875 3.959607 3.077051 1.072973 0.000000 6 H 3.105419 3.262014 3.320436 1.077536 1.820797 7 C 3.510614 3.643840 3.116587 1.327647 2.103225 8 H 4.027217 4.287941 3.365880 2.102522 2.464200 9 H 3.817596 3.637502 3.573886 2.110276 3.070293 10 C 6.410574 6.430868 6.177752 3.477239 4.001673 11 H 6.369394 6.279621 6.315788 3.567965 4.225703 12 H 6.165367 6.363529 5.869390 3.088174 3.343520 13 C 7.042158 6.992321 6.694348 4.313996 4.876457 14 H 7.535241 7.340746 7.251637 5.009146 5.702691 15 C 1.313360 2.080948 2.091336 3.559924 3.533166 16 H 2.101207 2.450446 3.061665 4.173572 4.243109 17 H 7.397624 7.446564 6.904273 4.705186 5.107603 18 H 2.088898 3.047463 2.443014 3.800472 3.457338 6 7 8 9 10 6 H 0.000000 7 C 2.110081 0.000000 8 H 3.069400 1.072323 0.000000 9 H 2.479258 1.077717 1.820524 0.000000 10 C 3.758142 3.112775 3.383037 3.108711 0.000000 11 H 3.529655 3.406351 3.956405 3.221655 1.074705 12 H 3.525529 2.963317 3.109965 3.323106 1.073003 13 C 4.720798 3.585983 3.603998 3.401908 1.277083 14 H 5.286530 4.203654 4.315588 3.757383 2.058857 15 C 3.371172 4.334950 4.893696 4.771342 6.987485 16 H 3.718475 5.028198 5.719505 5.337214 7.459841 17 H 5.303465 3.888935 3.598535 3.880047 2.056189 18 H 3.787435 4.672437 5.076706 5.302509 7.262783 11 12 13 14 15 11 H 0.000000 12 H 1.836523 0.000000 13 C 2.048877 2.052863 0.000000 14 H 2.404149 3.018967 1.068476 0.000000 15 C 6.876040 6.624865 7.785673 8.347459 0.000000 16 H 7.201513 7.162768 8.326050 8.822770 1.074606 17 H 3.019028 2.397414 1.081574 1.825015 8.171144 18 H 7.252701 6.750228 8.094756 8.764017 1.079244 16 17 18 16 H 0.000000 17 H 8.817217 0.000000 18 H 1.823717 8.381626 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.4023646 0.7044151 0.6838713 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 194.7630064601 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.793402709 A.U. after 11 cycles Convg = 0.2744D-08 -V/T = 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000369395 -0.002945992 -0.004905755 2 1 -0.001648888 0.002209140 0.001431344 3 1 0.003222616 -0.000389023 -0.001967554 4 6 -0.004776303 0.013807898 -0.005946438 5 1 -0.000598641 0.000372203 0.000528615 6 1 -0.004162372 0.001288083 -0.000161753 7 6 0.009971884 -0.012166518 0.002411883 8 1 -0.000936239 -0.000538260 0.000357051 9 1 -0.000602635 -0.002984935 0.003230851 10 6 0.029970595 -0.041054909 0.013070020 11 1 -0.000782281 -0.004859168 0.000246737 12 1 0.004107343 -0.000250214 -0.000377919 13 6 -0.035067900 0.048354996 0.001080243 14 1 0.000104329 0.003045267 -0.004006982 15 6 -0.003381889 -0.007907320 0.003042852 16 1 -0.000528134 0.001567414 -0.000576641 17 1 0.002850207 0.000158115 -0.006137302 18 1 0.002627703 0.002293224 -0.001319253 ------------------------------------------------------------------- Cartesian Forces: Max 0.048354996 RMS 0.011495771 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.061278718 RMS 0.007148135 Search for a local minimum. Step number 22 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 21 22 DE= -5.35D-03 DEPred=-9.49D-03 R= 5.64D-01 SS= 1.41D+00 RLast= 5.59D-01 DXNew= 5.0454D+00 1.6765D+00 Trust test= 5.64D-01 RLast= 5.59D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00238 0.00272 0.00327 Eigenvalues --- 0.00598 0.01540 0.01909 0.02550 0.02930 Eigenvalues --- 0.03269 0.03925 0.05734 0.06147 0.06392 Eigenvalues --- 0.06883 0.07015 0.07619 0.07941 0.07967 Eigenvalues --- 0.08681 0.08757 0.09385 0.10256 0.13570 Eigenvalues --- 0.15164 0.16068 0.16338 0.17773 0.20616 Eigenvalues --- 0.21749 0.21802 0.28512 0.33923 0.36718 Eigenvalues --- 0.37174 0.37225 0.37230 0.37231 0.37243 Eigenvalues --- 0.37285 0.37786 0.39293 0.48649 0.53065 Eigenvalues --- 0.59603 0.68476 0.84144 RFO step: Lambda=-7.96013523D-03 EMin= 2.25921805D-03 Quartic linear search produced a step of -0.23906. Iteration 1 RMS(Cart)= 0.09359406 RMS(Int)= 0.00207400 Iteration 2 RMS(Cart)= 0.00470119 RMS(Int)= 0.00040830 Iteration 3 RMS(Cart)= 0.00000182 RMS(Int)= 0.00040830 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040830 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03028 -0.00050 -0.00453 0.00780 0.00328 2.03356 R2 2.03138 -0.00360 -0.00614 0.00263 -0.00351 2.02787 R3 5.87671 0.00647 -0.06316 0.27814 0.21498 6.09169 R4 2.48189 0.00330 0.00031 -0.02438 -0.02407 2.45782 R5 2.02763 0.00033 0.00288 -0.00265 0.00022 2.02785 R6 2.03625 -0.00418 -0.00134 -0.00611 -0.00745 2.02880 R7 2.50889 -0.01649 -0.01063 -0.02431 -0.03494 2.47395 R8 2.02640 0.00089 0.00306 -0.00145 0.00162 2.02801 R9 2.03659 -0.00423 -0.00135 -0.00605 -0.00740 2.02919 R10 5.88229 0.00650 -0.06287 0.27448 0.21160 6.09390 R11 2.03090 -0.00040 -0.00503 0.00791 0.00288 2.03378 R12 2.02768 -0.00167 -0.00535 0.00532 -0.00003 2.02765 R13 2.41334 0.06128 0.02306 0.04804 0.07110 2.48444 R14 2.01913 0.00434 0.00663 -0.00132 0.00531 2.02444 R15 2.04388 -0.00469 -0.00062 0.00201 0.00138 2.04526 R16 2.03071 -0.00083 0.00257 -0.00633 -0.00377 2.02694 R17 2.03948 -0.00349 -0.00092 0.00289 0.00197 2.04145 A1 2.04422 -0.00148 -0.01370 0.01289 -0.00077 2.04345 A2 1.72878 -0.00244 -0.01159 0.00582 -0.00628 1.72250 A3 2.11088 0.00115 0.00893 0.00071 0.01035 2.12124 A4 1.25734 -0.00058 0.00418 -0.02001 -0.01590 1.24144 A5 2.12803 0.00034 0.00386 -0.01402 -0.00985 2.11818 A6 1.72779 0.00255 -0.01539 0.04610 0.03041 1.75820 A7 1.62566 -0.00168 0.00117 -0.02944 -0.02826 1.59740 A8 1.39252 -0.00193 0.00022 -0.01842 -0.01817 1.37436 A9 1.67888 0.00420 -0.01216 0.04646 0.03423 1.71311 A10 2.01943 0.00047 -0.00261 0.00361 0.00061 2.02004 A11 2.12925 -0.00031 0.00234 -0.00354 -0.00084 2.12840 A12 2.13447 -0.00016 -0.00013 -0.00006 0.00008 2.13455 A13 2.12898 -0.00034 0.00271 -0.00250 0.00062 2.12960 A14 2.13454 -0.00017 -0.00056 -0.00141 -0.00169 2.13286 A15 1.64821 0.00449 -0.01205 0.04518 0.03307 1.68128 A16 2.01965 0.00051 -0.00262 0.00394 0.00096 2.02062 A17 1.66165 -0.00188 -0.00078 -0.02680 -0.02763 1.63403 A18 1.39298 -0.00214 0.00017 -0.01774 -0.01750 1.37548 A19 1.68446 -0.00285 -0.01132 -0.00305 -0.01479 1.66967 A20 1.25739 -0.00038 0.00758 -0.02659 -0.01928 1.23811 A21 1.76559 0.00238 -0.01524 0.04561 0.03001 1.79561 A22 2.05152 -0.00299 -0.01570 0.00568 -0.01019 2.04133 A23 2.11108 0.00164 0.00804 0.00380 0.01264 2.12372 A24 2.12057 0.00136 0.00699 -0.00959 -0.00246 2.11811 A25 2.13802 -0.00021 -0.00018 -0.00399 -0.00589 2.13213 A26 2.11369 0.00308 0.01168 -0.00444 0.00553 2.11922 A27 2.02749 -0.00256 -0.01060 0.01632 0.00400 2.03149 A28 2.14593 -0.00245 -0.00576 -0.00948 -0.01546 2.13046 A29 2.11752 0.00180 0.00973 -0.00781 0.00170 2.11921 A30 2.01959 0.00066 -0.00393 0.01787 0.01372 2.03331 D1 -3.05448 -0.00100 0.00096 -0.00185 -0.00085 -3.05534 D2 -1.03754 -0.00017 -0.00190 0.00739 0.00600 -1.03155 D3 1.08777 -0.00097 -0.00009 0.00030 0.00055 1.08832 D4 1.20932 -0.00012 0.01200 -0.01335 -0.00169 1.20763 D5 -3.05693 0.00070 0.00914 -0.00411 0.00517 -3.05176 D6 -0.93161 -0.00010 0.01096 -0.01119 -0.00028 -0.93190 D7 -0.89845 0.00024 0.00365 0.01426 0.01745 -0.88100 D8 1.11849 0.00107 0.00079 0.02350 0.02430 1.14279 D9 -3.03938 0.00027 0.00260 0.01642 0.01885 -3.02053 D10 0.01267 -0.00021 -0.02403 0.04513 0.02143 0.03410 D11 -3.10942 -0.00098 -0.02809 0.00746 -0.02030 -3.12972 D12 -3.14082 -0.00019 0.00276 0.00254 0.00527 -3.13555 D13 0.02028 -0.00095 -0.00130 -0.03513 -0.03646 -0.01618 D14 -1.84258 0.00065 -0.00209 0.00689 0.00449 -1.83809 D15 1.31852 -0.00011 -0.00616 -0.03078 -0.03724 1.28128 D16 1.72342 -0.00061 -0.00060 -0.00700 -0.00761 1.71581 D17 -1.42338 0.00026 -0.01630 -0.00289 -0.01917 -1.44254 D18 -2.83261 -0.00002 -0.00893 -0.01029 -0.01911 -2.85173 D19 0.01940 -0.00126 0.00549 -0.00111 0.00429 0.02369 D20 -3.12739 -0.00038 -0.01022 0.00301 -0.00727 -3.13466 D21 1.74655 -0.00067 -0.00284 -0.00440 -0.00721 1.73934 D22 -3.13189 -0.00028 -0.00796 0.00014 -0.00787 -3.13976 D23 0.00450 0.00060 -0.02366 0.00426 -0.01942 -0.01492 D24 -1.40473 0.00031 -0.01629 -0.00315 -0.01937 -1.42411 D25 1.09304 -0.00158 -0.00111 -0.00566 -0.00633 1.08671 D26 -0.94705 0.00068 0.01231 -0.01354 -0.00128 -0.94833 D27 -3.03671 -0.00011 0.00100 0.00956 0.01033 -3.02638 D28 -3.04831 -0.00150 -0.00015 -0.00510 -0.00513 -3.05344 D29 1.19478 0.00077 0.01327 -0.01298 -0.00007 1.19471 D30 -0.89488 -0.00003 0.00196 0.01012 0.01153 -0.88335 D31 -1.03707 -0.00072 -0.00269 0.00279 0.00069 -1.03639 D32 -3.07716 0.00154 0.01073 -0.00509 0.00574 -3.07142 D33 1.11636 0.00075 -0.00058 0.01801 0.01735 1.13371 D34 -1.84902 0.00212 0.00709 0.04147 0.04834 -1.80068 D35 1.39203 -0.00166 -0.02265 -0.05771 -0.08055 1.31148 D36 -0.02228 0.00084 -0.01452 0.06975 0.05555 0.03326 D37 -3.06442 -0.00295 -0.04426 -0.02943 -0.07334 -3.13776 D38 3.11362 0.00112 0.00738 0.04658 0.05382 -3.11574 D39 0.07148 -0.00266 -0.02236 -0.05259 -0.07507 -0.00358 Item Value Threshold Converged? Maximum Force 0.061279 0.000450 NO RMS Force 0.007148 0.000300 NO Maximum Displacement 0.263543 0.001800 NO RMS Displacement 0.097991 0.001200 NO Predicted change in Energy=-5.286801D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.286416 -1.294703 -0.982148 2 1 0 -1.758585 -0.693227 -1.701619 3 1 0 -3.256497 -0.952240 -0.676848 4 6 0 -1.954438 0.619450 1.590264 5 1 0 -2.419810 -0.107932 2.227344 6 1 0 -0.928672 0.429124 1.336922 7 6 0 -2.606532 1.658792 1.133725 8 1 0 -3.631474 1.845540 1.391275 9 1 0 -2.146718 2.385775 0.490983 10 6 0 -1.466962 3.768700 3.289807 11 1 0 -0.436223 3.676348 2.994300 12 1 0 -1.900466 2.936110 3.809589 13 6 0 -2.163847 4.853893 3.034526 14 1 0 -1.751170 5.683167 2.496325 15 6 0 -1.785404 -2.404380 -0.524741 16 1 0 -0.814881 -2.754510 -0.817987 17 1 0 -3.199220 4.943680 3.336727 18 1 0 -2.321676 -3.012266 0.189339 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076112 0.000000 3 H 1.073101 1.833298 0.000000 4 C 3.223584 3.549362 3.050470 0.000000 5 H 3.424479 4.026977 3.138031 1.073092 0.000000 6 H 3.192668 3.343823 3.373752 1.073593 1.817904 7 C 3.647263 3.780236 3.243165 1.309155 2.086188 8 H 4.159741 4.418036 3.499331 2.086946 2.446056 9 H 3.966806 3.799790 3.706452 2.089329 3.050918 10 C 6.675264 6.701356 6.420597 3.611628 4.130983 11 H 6.629230 6.549311 6.546380 3.690653 4.340923 12 H 6.403864 6.600426 6.089844 3.208618 3.469785 13 C 7.345333 7.305193 6.977060 4.478868 5.033564 14 H 7.815172 7.634211 7.507573 5.148154 5.835773 15 C 1.300622 2.076970 2.072671 3.693964 3.640072 16 H 2.079279 2.433161 3.038024 4.299054 4.342144 17 H 7.642206 7.696433 7.132597 4.826861 5.230391 18 H 2.079338 3.044788 2.422370 3.909835 3.549402 6 7 8 9 10 6 H 0.000000 7 C 2.090116 0.000000 8 H 3.051938 1.073179 0.000000 9 H 2.455144 1.073802 1.818483 0.000000 10 C 3.905930 3.224751 3.462381 3.194990 0.000000 11 H 3.678841 3.498930 4.016363 3.295142 1.076232 12 H 3.652868 3.048002 3.167645 3.372929 1.072989 13 C 4.897561 3.744020 3.728859 3.544222 1.314710 14 H 5.442948 4.334041 4.414075 3.879516 2.091787 15 C 3.496931 4.464766 5.014072 4.909973 7.263546 16 H 3.846051 5.147469 5.828765 5.468979 7.736372 17 H 5.434687 3.999373 3.683761 3.968488 2.093681 18 H 3.885945 4.774075 5.172862 5.409293 7.504994 11 12 13 14 15 11 H 0.000000 12 H 1.832117 0.000000 13 C 2.091152 2.085182 0.000000 14 H 2.450385 3.048487 1.071288 0.000000 15 C 7.153963 6.878989 8.092844 8.633448 0.000000 16 H 7.485509 7.414588 8.634198 9.113490 1.072613 17 H 3.059010 2.437355 1.082305 1.830291 8.420440 18 H 7.494017 6.976159 8.366388 9.014333 1.080288 16 17 18 16 H 0.000000 17 H 9.066910 0.000000 18 H 1.830730 8.600768 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.5722566 0.6522654 0.6347474 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 191.4652823663 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.798634468 A.U. after 11 cycles Convg = 0.2340D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008826978 0.012459846 -0.011746856 2 1 -0.001891294 0.001119340 0.002325770 3 1 0.001614424 0.001949951 -0.001445690 4 6 0.004107769 -0.006269037 0.002481446 5 1 -0.000051908 -0.000088969 0.000739763 6 1 -0.000740339 0.000470975 -0.000051937 7 6 -0.003437766 0.006488665 -0.003370823 8 1 -0.000524749 -0.000153952 -0.000135066 9 1 -0.000108979 -0.000623149 0.000668383 10 6 0.001359780 0.003232303 0.003345357 11 1 -0.002368406 -0.001433082 0.000214734 12 1 0.002340000 0.000286181 -0.000443133 13 6 -0.007271732 -0.000931092 0.000813708 14 1 0.000785684 0.002058384 0.000312739 15 6 0.005462980 -0.018752697 0.011491200 16 1 0.000389075 -0.001560684 -0.000256764 17 1 0.005925233 0.000409265 -0.001713698 18 1 0.003237206 0.001337752 -0.003229134 ------------------------------------------------------------------- Cartesian Forces: Max 0.018752697 RMS 0.004701119 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.022506409 RMS 0.002987360 Search for a local minimum. Step number 23 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 22 23 DE= -5.23D-03 DEPred=-5.29D-03 R= 9.90D-01 SS= 1.41D+00 RLast= 3.73D-01 DXNew= 5.0454D+00 1.1199D+00 Trust test= 9.90D-01 RLast= 3.73D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00221 0.00237 0.00238 0.00275 0.00360 Eigenvalues --- 0.00580 0.01398 0.01996 0.02534 0.02810 Eigenvalues --- 0.03173 0.03861 0.05590 0.06024 0.06315 Eigenvalues --- 0.06744 0.06891 0.07530 0.07880 0.07901 Eigenvalues --- 0.08817 0.08900 0.09363 0.10463 0.13582 Eigenvalues --- 0.14867 0.16072 0.16294 0.17740 0.20549 Eigenvalues --- 0.21680 0.21769 0.28513 0.35730 0.36705 Eigenvalues --- 0.37188 0.37225 0.37230 0.37231 0.37245 Eigenvalues --- 0.37283 0.38048 0.40142 0.50384 0.59037 Eigenvalues --- 0.59704 0.69386 0.79382 RFO step: Lambda=-5.25037415D-03 EMin= 2.21299140D-03 Quartic linear search produced a step of 0.17480. Iteration 1 RMS(Cart)= 0.12685213 RMS(Int)= 0.01392716 Iteration 2 RMS(Cart)= 0.03199281 RMS(Int)= 0.00035473 Iteration 3 RMS(Cart)= 0.00005883 RMS(Int)= 0.00035421 Iteration 4 RMS(Cart)= 0.00000004 RMS(Int)= 0.00035421 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03356 -0.00186 0.00057 -0.00993 -0.00936 2.02420 R2 2.02787 -0.00125 -0.00061 -0.00485 -0.00547 2.02240 R3 6.09169 0.00433 0.03758 0.25521 0.29278 6.38447 R4 2.45782 0.02251 -0.00421 0.05651 0.05230 2.51012 R5 2.02785 0.00052 0.00004 0.00231 0.00235 2.03020 R6 2.02880 -0.00078 -0.00130 -0.00674 -0.00804 2.02076 R7 2.47395 0.00916 -0.00611 0.02180 0.01569 2.48964 R8 2.02801 0.00044 0.00028 0.00211 0.00239 2.03040 R9 2.02919 -0.00087 -0.00129 -0.00718 -0.00847 2.02072 R10 6.09390 0.00433 0.03699 0.25048 0.28747 6.38136 R11 2.03378 -0.00220 0.00050 -0.01056 -0.01005 2.02373 R12 2.02765 -0.00138 0.00000 -0.00513 -0.00513 2.02252 R13 2.48444 0.00168 0.01243 0.00405 0.01648 2.50092 R14 2.02444 0.00174 0.00093 0.01092 0.01185 2.03629 R15 2.04526 -0.00611 0.00024 -0.00748 -0.00724 2.03802 R16 2.02694 0.00093 -0.00066 0.00457 0.00391 2.03085 R17 2.04145 -0.00449 0.00034 -0.00640 -0.00606 2.03539 A1 2.04345 -0.00173 -0.00013 -0.00516 -0.00628 2.03717 A2 1.72250 -0.00191 -0.00110 -0.01738 -0.01828 1.70421 A3 2.12124 0.00047 0.00181 -0.00713 -0.00539 2.11584 A4 1.24144 -0.00086 -0.00278 -0.04541 -0.04808 1.19336 A5 2.11818 0.00128 -0.00172 0.01344 0.01185 2.13003 A6 1.75820 0.00176 0.00532 0.02117 0.02640 1.78460 A7 1.59740 -0.00104 -0.00494 -0.02659 -0.03138 1.56602 A8 1.37436 -0.00117 -0.00318 -0.02780 -0.03095 1.34341 A9 1.71311 0.00283 0.00598 0.04939 0.05522 1.76833 A10 2.02004 0.00002 0.00011 -0.00421 -0.00495 2.01509 A11 2.12840 0.00003 -0.00015 -0.00198 -0.00171 2.12669 A12 2.13455 -0.00003 0.00001 0.00615 0.00658 2.14113 A13 2.12960 -0.00012 0.00011 -0.00311 -0.00260 2.12701 A14 2.13286 0.00013 -0.00030 0.00711 0.00725 2.14011 A15 1.68128 0.00305 0.00578 0.04854 0.05418 1.73546 A16 2.02062 0.00001 0.00017 -0.00407 -0.00477 2.01585 A17 1.63403 -0.00120 -0.00483 -0.02611 -0.03080 1.60322 A18 1.37548 -0.00134 -0.00306 -0.02935 -0.03241 1.34307 A19 1.66967 -0.00151 -0.00258 -0.01434 -0.01670 1.65298 A20 1.23811 -0.00045 -0.00337 -0.04262 -0.04588 1.19223 A21 1.79561 0.00184 0.00525 0.02547 0.03059 1.82619 A22 2.04133 -0.00124 -0.00178 -0.00308 -0.00573 2.03560 A23 2.12372 0.00011 0.00221 -0.01026 -0.00805 2.11567 A24 2.11811 0.00113 -0.00043 0.01357 0.01341 2.13153 A25 2.13213 -0.00009 -0.00103 0.00512 0.00321 2.13533 A26 2.11922 0.00092 0.00097 0.01878 0.01886 2.13808 A27 2.03149 -0.00080 0.00070 -0.02192 -0.02210 2.00939 A28 2.13046 0.00039 -0.00270 0.00122 -0.00201 2.12846 A29 2.11921 0.00138 0.00030 0.01822 0.01800 2.13721 A30 2.03331 -0.00176 0.00240 -0.01823 -0.01636 2.01695 D1 -3.05534 -0.00060 -0.00015 0.01421 0.01393 -3.04140 D2 -1.03155 -0.00028 0.00105 0.01732 0.01908 -1.01246 D3 1.08832 -0.00078 0.00010 0.01512 0.01553 1.10385 D4 1.20763 0.00065 -0.00029 0.01457 0.01351 1.22114 D5 -3.05176 0.00096 0.00090 0.01768 0.01866 -3.03310 D6 -0.93190 0.00047 -0.00005 0.01548 0.01510 -0.91680 D7 -0.88100 -0.00019 0.00305 0.00747 0.01014 -0.87086 D8 1.14279 0.00013 0.00425 0.01059 0.01529 1.15808 D9 -3.02053 -0.00037 0.00329 0.00838 0.01174 -3.00880 D10 0.03410 -0.00109 0.00375 -0.13857 -0.13476 -0.10066 D11 -3.12972 -0.00039 -0.00355 -0.07123 -0.07473 3.07874 D12 -3.13555 -0.00020 0.00092 -0.08859 -0.08764 3.06000 D13 -0.01618 0.00050 -0.00637 -0.02126 -0.02761 -0.04379 D14 -1.83809 -0.00015 0.00079 -0.12916 -0.12846 -1.96654 D15 1.28128 0.00055 -0.00651 -0.06183 -0.06843 1.21285 D16 1.71581 -0.00047 -0.00133 -0.01666 -0.01801 1.69780 D17 -1.44254 0.00036 -0.00335 -0.02159 -0.02490 -1.46744 D18 -2.85173 0.00005 -0.00334 -0.01708 -0.02038 -2.87211 D19 0.02369 -0.00105 0.00075 -0.01623 -0.01557 0.00812 D20 -3.13466 -0.00023 -0.00127 -0.02116 -0.02246 3.12607 D21 1.73934 -0.00053 -0.00126 -0.01665 -0.01794 1.72140 D22 -3.13976 -0.00011 -0.00138 -0.01872 -0.02011 3.12332 D23 -0.01492 0.00071 -0.00340 -0.02365 -0.02700 -0.04192 D24 -1.42411 0.00041 -0.00339 -0.01914 -0.02247 -1.44658 D25 1.08671 -0.00047 -0.00111 0.00999 0.00917 1.09587 D26 -0.94833 0.00031 -0.00022 0.00578 0.00520 -0.94312 D27 -3.02638 -0.00037 0.00181 0.00118 0.00306 -3.02333 D28 -3.05344 -0.00035 -0.00090 0.00945 0.00841 -3.04503 D29 1.19471 0.00042 -0.00001 0.00523 0.00445 1.19916 D30 -0.88335 -0.00025 0.00202 0.00064 0.00230 -0.88105 D31 -1.03639 -0.00009 0.00012 0.01095 0.01178 -1.02461 D32 -3.07142 0.00069 0.00100 0.00674 0.00782 -3.06360 D33 1.13371 0.00002 0.00303 0.00214 0.00567 1.13938 D34 -1.80068 -0.00039 0.00845 -0.15661 -0.14820 -1.94888 D35 1.31148 0.00061 -0.01408 -0.07373 -0.08786 1.22362 D36 0.03326 -0.00093 0.00971 -0.16072 -0.15096 -0.11769 D37 -3.13776 0.00007 -0.01282 -0.07784 -0.09062 3.05480 D38 -3.11574 -0.00100 0.00941 -0.12216 -0.11275 3.05470 D39 -0.00358 0.00000 -0.01312 -0.03928 -0.05241 -0.05599 Item Value Threshold Converged? Maximum Force 0.022506 0.000450 NO RMS Force 0.002987 0.000300 NO Maximum Displacement 0.504961 0.001800 NO RMS Displacement 0.155191 0.001200 NO Predicted change in Energy=-3.374466D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.289366 -1.461116 -1.081666 2 1 0 -1.750095 -0.871939 -1.795419 3 1 0 -3.234050 -1.077450 -0.756525 4 6 0 -1.947273 0.612902 1.563292 5 1 0 -2.414261 -0.121594 2.193081 6 1 0 -0.935247 0.405158 1.287375 7 6 0 -2.595063 1.679531 1.140948 8 1 0 -3.617414 1.867064 1.413084 9 1 0 -2.138357 2.425118 0.525346 10 6 0 -1.468409 3.936449 3.385996 11 1 0 -0.444704 3.860486 3.080856 12 1 0 -1.890929 3.078157 3.865886 13 6 0 -2.176403 5.028580 3.146280 14 1 0 -1.736406 5.922217 2.735250 15 6 0 -1.792243 -2.600153 -0.612793 16 1 0 -0.879807 -3.021724 -0.993160 17 1 0 -3.228339 5.098756 3.373459 18 1 0 -2.290624 -3.179121 0.146494 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071160 0.000000 3 H 1.070209 1.823090 0.000000 4 C 3.378518 3.677576 3.145574 0.000000 5 H 3.540323 4.112452 3.207162 1.074335 0.000000 6 H 3.305900 3.434905 3.414696 1.069339 1.812526 7 C 3.859680 3.980730 3.407294 1.317460 2.093734 8 H 4.366266 4.613405 3.677544 2.094005 2.451680 9 H 4.208101 4.050590 3.887380 2.097134 3.056665 10 C 7.054622 7.074390 6.739225 3.820671 4.334211 11 H 7.003487 6.919390 6.847566 3.886839 4.530370 12 H 6.726219 6.904597 6.359224 3.373810 3.648364 13 C 7.746254 7.708323 7.323531 4.696442 5.243039 14 H 8.329960 8.166254 7.964344 5.441211 6.105824 15 C 1.328299 2.094541 2.101926 3.883697 3.795140 16 H 2.104801 2.454098 3.062460 4.570059 4.573558 17 H 7.985095 8.034407 7.429826 5.004070 5.413693 18 H 2.111852 3.063704 2.474372 4.062591 3.681341 6 7 8 9 10 6 H 0.000000 7 C 2.097726 0.000000 8 H 3.057285 1.074444 0.000000 9 H 2.471518 1.069321 1.813040 0.000000 10 C 4.142280 3.376873 3.576725 3.303978 0.000000 11 H 3.923837 3.625445 4.101376 3.385170 1.070912 12 H 3.834967 3.142809 3.234770 3.412754 1.070272 13 C 5.135370 3.925909 3.882739 3.694422 1.323431 14 H 5.759873 4.612968 4.661607 4.156313 2.106792 15 C 3.657454 4.694232 5.233684 5.164155 7.669572 16 H 4.116726 5.440433 6.097930 5.792918 8.242550 17 H 5.624934 4.132342 3.799774 4.055632 2.109139 18 H 3.998214 4.968714 5.369227 5.619093 7.861408 11 12 13 14 15 11 H 0.000000 12 H 1.822053 0.000000 13 C 2.089857 2.098447 0.000000 14 H 2.457371 3.064457 1.077557 0.000000 15 C 7.562986 7.232669 8.513270 9.156598 0.000000 16 H 8.009478 7.863920 9.144590 9.727738 1.074682 17 H 3.060645 2.472644 1.078473 1.819687 8.787819 18 H 7.846908 7.290210 8.739457 9.478564 1.077082 16 17 18 16 H 0.000000 17 H 9.514471 0.000000 18 H 1.820437 8.933972 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7496602 0.5869722 0.5726596 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 186.6607371673 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.800035136 A.U. after 11 cycles Convg = 0.3760D-08 -V/T = 2.0025 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.007937260 -0.017741877 0.007127950 2 1 -0.001357606 -0.000151894 -0.003709889 3 1 0.000559154 0.002046652 0.002431054 4 6 -0.004651841 0.001233205 -0.000272825 5 1 -0.000430295 0.000478686 -0.000404671 6 1 0.002766080 0.001210323 -0.000656091 7 6 -0.000696546 -0.003287803 0.003294305 8 1 0.000511347 -0.000456666 0.000477167 9 1 0.001993281 0.000671973 -0.002235363 10 6 -0.007754724 0.012236518 -0.003655590 11 1 0.003239771 0.000518634 0.003807782 12 1 -0.001131243 -0.001985209 -0.002537661 13 6 0.002620932 -0.003147347 0.004375038 14 1 -0.000536125 -0.004571977 -0.003488822 15 6 -0.007720646 0.009353229 -0.006735314 16 1 0.001843154 0.003195772 0.002663131 17 1 0.003999486 -0.000995367 0.002856685 18 1 -0.001191439 0.001393150 -0.003336887 ------------------------------------------------------------------- Cartesian Forces: Max 0.017741877 RMS 0.004518448 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.017216504 RMS 0.002618959 Search for a local minimum. Step number 24 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 23 24 DE= -1.40D-03 DEPred=-3.37D-03 R= 4.15D-01 Trust test= 4.15D-01 RLast= 5.72D-01 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00244 0.00277 0.00453 Eigenvalues --- 0.00773 0.01254 0.01976 0.02476 0.02606 Eigenvalues --- 0.03062 0.04123 0.05460 0.05870 0.06091 Eigenvalues --- 0.06691 0.06883 0.07335 0.07787 0.07849 Eigenvalues --- 0.09092 0.09133 0.09338 0.10633 0.13505 Eigenvalues --- 0.14746 0.16071 0.16239 0.17668 0.20370 Eigenvalues --- 0.21557 0.21676 0.28514 0.36659 0.36834 Eigenvalues --- 0.37225 0.37229 0.37231 0.37232 0.37260 Eigenvalues --- 0.37515 0.38051 0.40151 0.49919 0.59569 Eigenvalues --- 0.65710 0.70520 0.80120 RFO step: Lambda=-4.07984434D-03 EMin= 2.35768971D-03 Quartic linear search produced a step of -0.31855. Iteration 1 RMS(Cart)= 0.09428861 RMS(Int)= 0.00366631 Iteration 2 RMS(Cart)= 0.00429475 RMS(Int)= 0.00043316 Iteration 3 RMS(Cart)= 0.00001977 RMS(Int)= 0.00043275 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00043275 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02420 0.00171 0.00298 -0.00912 -0.00613 2.01806 R2 2.02240 0.00098 0.00174 -0.00915 -0.00741 2.01499 R3 6.38447 0.00238 -0.09327 0.30304 0.20977 6.59425 R4 2.51012 -0.01722 -0.01666 0.02461 0.00795 2.51807 R5 2.03020 -0.00038 -0.00075 0.00747 0.00672 2.03692 R6 2.02076 0.00255 0.00256 0.00643 0.00899 2.02975 R7 2.48964 -0.00286 -0.00500 0.01454 0.00954 2.49918 R8 2.03040 -0.00045 -0.00076 0.00748 0.00672 2.03712 R9 2.02072 0.00261 0.00270 0.00633 0.00903 2.02975 R10 6.38136 0.00242 -0.09157 0.30066 0.20909 6.59045 R11 2.02373 0.00198 0.00320 -0.01082 -0.00762 2.01611 R12 2.02252 0.00090 0.00164 -0.00814 -0.00651 2.01601 R13 2.50092 -0.01112 -0.00525 -0.00009 -0.00534 2.49558 R14 2.03629 -0.00268 -0.00377 0.00368 -0.00009 2.03620 R15 2.03802 -0.00336 0.00231 -0.00951 -0.00721 2.03081 R16 2.03085 -0.00063 -0.00125 0.00192 0.00067 2.03153 R17 2.03539 -0.00255 0.00193 -0.00589 -0.00396 2.03143 A1 2.03717 -0.00034 0.00200 -0.03885 -0.03706 2.00011 A2 1.70421 0.00046 0.00582 -0.02171 -0.01611 1.68811 A3 2.11584 0.00039 0.00172 0.02064 0.02234 2.13818 A4 1.19336 -0.00137 0.01532 -0.06237 -0.04701 1.14635 A5 2.13003 -0.00004 -0.00377 0.01740 0.01360 2.14363 A6 1.78460 0.00110 -0.00841 0.02995 0.02140 1.80600 A7 1.56602 -0.00059 0.01000 -0.02803 -0.01816 1.54786 A8 1.34341 -0.00033 0.00986 -0.02676 -0.01679 1.32662 A9 1.76833 0.00153 -0.01759 0.05060 0.03300 1.80133 A10 2.01509 0.00062 0.00158 -0.00561 -0.00404 2.01105 A11 2.12669 -0.00002 0.00054 0.00632 0.00684 2.13354 A12 2.14113 -0.00058 -0.00210 -0.00070 -0.00277 2.13835 A13 2.12701 -0.00008 0.00083 0.00553 0.00634 2.13335 A14 2.14011 -0.00050 -0.00231 0.00016 -0.00212 2.13799 A15 1.73546 0.00165 -0.01726 0.04796 0.03069 1.76615 A16 2.01585 0.00058 0.00152 -0.00578 -0.00428 2.01157 A17 1.60322 -0.00067 0.00981 -0.02735 -0.01764 1.58558 A18 1.34307 -0.00044 0.01032 -0.02926 -0.01884 1.32423 A19 1.65298 0.00078 0.00532 -0.01695 -0.01211 1.64087 A20 1.19223 -0.00134 0.01462 -0.05188 -0.03727 1.15496 A21 1.82619 0.00114 -0.00974 0.04072 0.03064 1.85684 A22 2.03560 -0.00036 0.00182 -0.03745 -0.03560 2.00001 A23 2.11567 0.00055 0.00256 0.02016 0.02267 2.13834 A24 2.13153 -0.00016 -0.00427 0.01679 0.01272 2.14425 A25 2.13533 -0.00093 -0.00102 -0.01815 -0.02016 2.11517 A26 2.13808 -0.00154 -0.00601 -0.00536 -0.01236 2.12572 A27 2.00939 0.00249 0.00704 0.02529 0.03134 2.04073 A28 2.12846 -0.00006 0.00064 -0.01514 -0.01652 2.11193 A29 2.13721 -0.00170 -0.00573 -0.00310 -0.01086 2.12635 A30 2.01695 0.00180 0.00521 0.02149 0.02467 2.04162 D1 -3.04140 -0.00073 -0.00444 -0.02662 -0.03098 -3.07238 D2 -1.01246 0.00010 -0.00608 -0.02193 -0.02791 -1.04038 D3 1.10385 -0.00076 -0.00495 -0.03271 -0.03756 1.06629 D4 1.22114 -0.00025 -0.00430 0.00441 0.00005 1.22119 D5 -3.03310 0.00058 -0.00594 0.00911 0.00311 -3.02999 D6 -0.91680 -0.00027 -0.00481 -0.00167 -0.00654 -0.92333 D7 -0.87086 0.00019 -0.00323 -0.00293 -0.00620 -0.87706 D8 1.15808 0.00102 -0.00487 0.00176 -0.00314 1.15494 D9 -3.00880 0.00017 -0.00374 -0.00901 -0.01279 -3.02158 D10 -0.10066 0.00320 0.04293 0.11575 0.15876 0.05810 D11 3.07874 0.00199 0.02380 0.00740 0.03139 3.11013 D12 3.06000 0.00266 0.02792 0.16878 0.19667 -3.02651 D13 -0.04379 0.00144 0.00879 0.06044 0.06930 0.02552 D14 -1.96654 0.00169 0.04092 0.11322 0.15394 -1.81261 D15 1.21285 0.00048 0.02180 0.00487 0.02657 1.23943 D16 1.69780 -0.00012 0.00574 0.02109 0.02687 1.72466 D17 -1.46744 0.00059 0.00793 0.01584 0.02381 -1.44363 D18 -2.87211 0.00012 0.00649 0.02082 0.02744 -2.84467 D19 0.00812 -0.00040 0.00496 0.02037 0.02526 0.03338 D20 3.12607 0.00031 0.00715 0.01512 0.02221 -3.13491 D21 1.72140 -0.00016 0.00571 0.02010 0.02584 1.74724 D22 3.12332 0.00037 0.00641 0.02041 0.02675 -3.13311 D23 -0.04192 0.00109 0.00860 0.01515 0.02370 -0.01822 D24 -1.44658 0.00062 0.00716 0.02014 0.02733 -1.41925 D25 1.09587 -0.00086 -0.00292 -0.03220 -0.03509 1.06079 D26 -0.94312 -0.00030 -0.00166 -0.00419 -0.00590 -0.94903 D27 -3.02333 0.00033 -0.00097 -0.00570 -0.00666 -3.02999 D28 -3.04503 -0.00085 -0.00268 -0.02553 -0.02819 -3.07322 D29 1.19916 -0.00028 -0.00142 0.00248 0.00100 1.20015 D30 -0.88105 0.00034 -0.00073 0.00096 0.00024 -0.88081 D31 -1.02461 -0.00005 -0.00375 -0.02266 -0.02637 -1.05097 D32 -3.06360 0.00051 -0.00249 0.00535 0.00282 -3.06078 D33 1.13938 0.00114 -0.00181 0.00384 0.00206 1.14144 D34 -1.94888 0.00177 0.04721 0.10888 0.15588 -1.79300 D35 1.22362 0.00084 0.02799 0.03522 0.06304 1.28666 D36 -0.11769 0.00377 0.04809 0.12482 0.17310 0.05540 D37 3.05480 0.00284 0.02887 0.05117 0.08025 3.13505 D38 3.05470 0.00271 0.03592 0.14536 0.18125 -3.04723 D39 -0.05599 0.00178 0.01670 0.07171 0.08841 0.03242 Item Value Threshold Converged? Maximum Force 0.017217 0.000450 NO RMS Force 0.002619 0.000300 NO Maximum Displacement 0.281860 0.001800 NO RMS Displacement 0.096047 0.001200 NO Predicted change in Energy=-3.079562D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.282352 -1.567395 -1.156147 2 1 0 -1.765855 -0.951065 -1.858862 3 1 0 -3.209319 -1.167854 -0.812540 4 6 0 -1.994226 0.591738 1.570006 5 1 0 -2.465877 -0.159111 2.182888 6 1 0 -0.977031 0.384693 1.294096 7 6 0 -2.633922 1.676252 1.165473 8 1 0 -3.652464 1.883268 1.451476 9 1 0 -2.169819 2.424054 0.549770 10 6 0 -1.459212 4.043529 3.441177 11 1 0 -0.439999 3.930992 3.146610 12 1 0 -1.886804 3.180254 3.899481 13 6 0 -2.145273 5.149273 3.216118 14 1 0 -1.712364 5.974103 2.674574 15 6 0 -1.776123 -2.712548 -0.700156 16 1 0 -0.792118 -3.036350 -0.987542 17 1 0 -3.173492 5.247910 3.512650 18 1 0 -2.292741 -3.310421 0.028711 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.067914 0.000000 3 H 1.066286 1.795933 0.000000 4 C 3.489524 3.766899 3.201428 0.000000 5 H 3.628512 4.177675 3.246977 1.077893 0.000000 6 H 3.393847 3.513921 3.439684 1.074095 1.817234 7 C 4.004344 4.099139 3.511775 1.322508 2.105215 8 H 4.536957 4.748797 3.825114 2.105196 2.472704 9 H 4.342175 4.166068 3.979730 2.104542 3.070418 10 C 7.300371 7.289062 6.950936 3.962624 4.500983 11 H 7.220820 7.116680 7.024403 4.006485 4.664963 12 H 6.946654 7.088085 6.546620 3.484022 3.799128 13 C 8.015554 7.944400 7.567587 4.848053 5.417498 14 H 8.477824 8.277250 8.087546 5.501761 6.198859 15 C 1.332506 2.108442 2.110157 4.014912 3.912512 16 H 2.099299 2.460849 3.060190 4.598819 4.596913 17 H 8.309042 8.322372 7.737608 5.181165 5.612919 18 H 2.107637 3.067100 2.477581 4.206131 3.821153 6 7 8 9 10 6 H 0.000000 7 C 2.104746 0.000000 8 H 3.070576 1.077999 0.000000 9 H 2.477045 1.074099 1.817625 0.000000 10 C 4.269606 3.487517 3.665514 3.389380 0.000000 11 H 4.036886 3.717802 4.169722 3.465071 1.066879 12 H 3.928216 3.208583 3.285187 3.445649 1.066828 13 C 5.268792 4.062732 4.006541 3.812719 1.320606 14 H 5.804131 4.647384 4.689871 4.162560 2.092578 15 C 3.769416 4.845407 5.410334 5.301132 7.930679 16 H 4.116261 5.498758 6.191368 5.837585 8.377545 17 H 5.779040 4.307797 3.974754 4.214283 2.096281 18 H 4.121427 5.125967 5.554053 5.759411 8.149864 11 12 13 14 15 11 H 0.000000 12 H 1.795458 0.000000 13 C 2.096903 2.100197 0.000000 14 H 2.452761 3.055556 1.077509 0.000000 15 C 7.792270 7.476231 8.791001 9.319377 0.000000 16 H 8.109196 7.982951 9.300871 9.769658 1.075037 17 H 3.056181 2.465848 1.074660 1.834290 9.114235 18 H 8.098889 7.568124 9.041444 9.671598 1.074985 16 17 18 16 H 0.000000 17 H 9.723767 0.000000 18 H 1.832963 9.282164 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.5920411 0.5501092 0.5382498 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 183.9837733845 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.801037243 A.U. after 11 cycles Convg = 0.4054D-08 -V/T = 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.009526544 -0.019443976 0.009399157 2 1 0.004527414 0.000440281 -0.003099176 3 1 -0.006281437 -0.002328213 0.000858872 4 6 -0.005231417 0.003794345 -0.001861205 5 1 0.000368514 0.003378106 -0.001086030 6 1 -0.000847456 0.001548444 -0.000757280 7 6 0.001559725 -0.005079474 0.004183908 8 1 0.002681221 -0.002296598 -0.000809580 9 1 0.001032866 -0.001476374 0.000532161 10 6 -0.005614502 0.007064189 -0.001700921 11 1 0.004947232 0.001700370 -0.003102805 12 1 -0.003402676 -0.001328312 0.004858210 13 6 0.004552391 -0.007008959 -0.003905188 14 1 -0.001246103 0.000152100 0.004922821 15 6 -0.004929534 0.023414853 -0.003709415 16 1 -0.003033548 -0.003214925 -0.002450246 17 1 0.001048659 0.000669733 -0.000370675 18 1 0.000342110 0.000014409 -0.001902608 ------------------------------------------------------------------- Cartesian Forces: Max 0.023414853 RMS 0.005516907 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.023026388 RMS 0.003283813 Search for a local minimum. Step number 25 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 24 25 DE= -1.00D-03 DEPred=-3.08D-03 R= 3.25D-01 Trust test= 3.25D-01 RLast= 5.62D-01 DXMaxT set to 3.00D+00 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00247 0.00279 0.00559 Eigenvalues --- 0.00794 0.01940 0.02405 0.02442 0.02739 Eigenvalues --- 0.02920 0.03657 0.05498 0.05859 0.05961 Eigenvalues --- 0.06681 0.06890 0.07200 0.07685 0.07843 Eigenvalues --- 0.09189 0.09284 0.09488 0.10802 0.13902 Eigenvalues --- 0.14649 0.16072 0.16207 0.17599 0.20151 Eigenvalues --- 0.21347 0.21607 0.28511 0.35847 0.36702 Eigenvalues --- 0.37203 0.37226 0.37230 0.37231 0.37251 Eigenvalues --- 0.37310 0.38102 0.41112 0.49268 0.58917 Eigenvalues --- 0.59675 0.69650 0.77485 RFO step: Lambda=-3.33736718D-03 EMin= 2.36086570D-03 Quartic linear search produced a step of -0.37272. Iteration 1 RMS(Cart)= 0.07329579 RMS(Int)= 0.00283103 Iteration 2 RMS(Cart)= 0.00243542 RMS(Int)= 0.00128972 Iteration 3 RMS(Cart)= 0.00001049 RMS(Int)= 0.00128968 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00128968 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.01806 0.00448 0.00229 0.01301 0.01529 2.03336 R2 2.01499 0.00487 0.00276 0.01242 0.01518 2.03017 R3 6.59425 0.00138 -0.07819 0.16960 0.09141 6.68566 R4 2.51807 -0.02303 -0.00296 -0.05055 -0.05351 2.46456 R5 2.03692 -0.00313 -0.00251 -0.00713 -0.00964 2.02729 R6 2.02975 -0.00091 -0.00335 0.00431 0.00096 2.03070 R7 2.49918 -0.01033 -0.00356 -0.01145 -0.01500 2.48418 R8 2.03712 -0.00319 -0.00250 -0.00752 -0.01003 2.02710 R9 2.02975 -0.00089 -0.00337 0.00442 0.00106 2.03081 R10 6.59045 0.00140 -0.07793 0.16930 0.09137 6.68182 R11 2.01611 0.00540 0.00284 0.01518 0.01802 2.03413 R12 2.01601 0.00453 0.00243 0.01147 0.01389 2.02991 R13 2.49558 -0.00755 0.00199 -0.00525 -0.00326 2.49232 R14 2.03620 -0.00286 0.00003 -0.01235 -0.01231 2.02388 R15 2.03081 -0.00104 0.00269 -0.00829 -0.00560 2.02521 R16 2.03153 -0.00115 -0.00025 -0.00417 -0.00442 2.02710 R17 2.03143 -0.00146 0.00148 -0.00665 -0.00517 2.02626 A1 2.00011 0.00211 0.01381 0.01490 0.02864 2.02875 A2 1.68811 0.00057 0.00600 0.02267 0.02885 1.71695 A3 2.13818 -0.00137 -0.00833 -0.00445 -0.01367 2.12451 A4 1.14635 0.00099 0.01752 -0.02059 -0.00273 1.14362 A5 2.14363 -0.00062 -0.00507 -0.00840 -0.01371 2.12992 A6 1.80600 0.00118 -0.00798 0.03312 0.02536 1.83136 A7 1.54786 0.00014 0.00677 0.00308 0.00990 1.55776 A8 1.32662 -0.00035 0.00626 -0.00625 0.00011 1.32673 A9 1.80133 0.00088 -0.01230 0.02773 0.01556 1.81688 A10 2.01105 0.00105 0.00150 0.01664 0.01819 2.02924 A11 2.13354 -0.00053 -0.00255 -0.00239 -0.00518 2.12836 A12 2.13835 -0.00051 0.00103 -0.01368 -0.01277 2.12558 A13 2.13335 -0.00053 -0.00236 -0.00366 -0.00628 2.12707 A14 2.13799 -0.00049 0.00079 -0.01231 -0.01164 2.12635 A15 1.76615 0.00098 -0.01144 0.02622 0.01491 1.78106 A16 2.01157 0.00103 0.00160 0.01656 0.01820 2.02977 A17 1.58558 0.00010 0.00658 0.00545 0.01210 1.59767 A18 1.32423 -0.00039 0.00702 -0.00813 -0.00101 1.32322 A19 1.64087 0.00024 0.00451 0.02325 0.02791 1.66878 A20 1.15496 0.00093 0.01389 -0.02342 -0.00920 1.14576 A21 1.85684 0.00088 -0.01142 0.03650 0.02531 1.88215 A22 2.00001 0.00182 0.01327 0.01156 0.02478 2.02479 A23 2.13834 -0.00110 -0.00845 -0.00092 -0.01020 2.12814 A24 2.14425 -0.00066 -0.00474 -0.00916 -0.01406 2.13019 A25 2.11517 0.00179 0.00752 0.00745 0.01480 2.12997 A26 2.12572 -0.00008 0.00461 -0.01301 -0.00856 2.11716 A27 2.04073 -0.00158 -0.01168 0.00716 -0.00468 2.03605 A28 2.11193 0.00206 0.00616 0.01800 0.01738 2.12931 A29 2.12635 -0.00061 0.00405 -0.00917 -0.01190 2.11445 A30 2.04162 -0.00119 -0.00919 0.00507 -0.01098 2.03064 D1 -3.07238 0.00047 0.01155 -0.00448 0.00685 -3.06553 D2 -1.04038 0.00158 0.01040 0.01289 0.02291 -1.01746 D3 1.06629 0.00088 0.01400 -0.00626 0.00737 1.07366 D4 1.22119 -0.00152 -0.00002 -0.01232 -0.01218 1.20901 D5 -3.02999 -0.00042 -0.00116 0.00505 0.00388 -3.02611 D6 -0.92333 -0.00112 0.00244 -0.01411 -0.01166 -0.93499 D7 -0.87706 -0.00040 0.00231 0.00988 0.01256 -0.86450 D8 1.15494 0.00070 0.00117 0.02725 0.02862 1.18356 D9 -3.02158 0.00000 0.00477 0.00810 0.01308 -3.00850 D10 0.05810 -0.00145 -0.05917 -0.03264 -0.09178 -0.03368 D11 3.11013 0.00202 -0.01170 0.15716 0.14496 -3.02809 D12 -3.02651 -0.00431 -0.07330 -0.07913 -0.15201 3.10466 D13 0.02552 -0.00084 -0.02583 0.11068 0.08472 0.11024 D14 -1.81261 -0.00243 -0.05738 -0.08393 -0.14095 -1.95355 D15 1.23943 0.00104 -0.00990 0.10588 0.09579 1.33521 D16 1.72466 -0.00040 -0.01001 -0.01444 -0.02441 1.70025 D17 -1.44363 0.00030 -0.00887 0.01384 0.00493 -1.43870 D18 -2.84467 0.00021 -0.01023 0.00858 -0.00166 -2.84633 D19 0.03338 -0.00099 -0.00942 -0.03585 -0.04518 -0.01180 D20 -3.13491 -0.00028 -0.00828 -0.00757 -0.01584 3.13243 D21 1.74724 -0.00037 -0.00963 -0.01284 -0.02244 1.72480 D22 -3.13311 -0.00036 -0.00997 -0.00696 -0.01693 3.13315 D23 -0.01822 0.00035 -0.00883 0.02132 0.01242 -0.00580 D24 -1.41925 0.00026 -0.01019 0.01606 0.00582 -1.41343 D25 1.06079 0.00077 0.01308 -0.01046 0.00226 1.06305 D26 -0.94903 -0.00101 0.00220 -0.01565 -0.01345 -0.96248 D27 -3.02999 -0.00007 0.00248 0.00897 0.01166 -3.01833 D28 -3.07322 0.00040 0.01051 -0.00903 0.00127 -3.07194 D29 1.20015 -0.00138 -0.00037 -0.01423 -0.01444 1.18572 D30 -0.88081 -0.00044 -0.00009 0.01039 0.01067 -0.87013 D31 -1.05097 0.00148 0.00983 0.00750 0.01696 -1.03401 D32 -3.06078 -0.00030 -0.00105 0.00231 0.00125 -3.05954 D33 1.14144 0.00064 -0.00077 0.02692 0.02636 1.16780 D34 -1.79300 -0.00189 -0.05810 0.00476 -0.05326 -1.84626 D35 1.28666 0.00053 -0.02350 0.03664 0.01322 1.29988 D36 0.05540 -0.00147 -0.06452 0.06138 -0.00336 0.05204 D37 3.13505 0.00095 -0.02991 0.09326 0.06312 -3.08501 D38 -3.04723 -0.00345 -0.06756 0.01234 -0.05506 -3.10230 D39 0.03242 -0.00103 -0.03295 0.04422 0.01142 0.04384 Item Value Threshold Converged? Maximum Force 0.023026 0.000450 NO RMS Force 0.003284 0.000300 NO Maximum Displacement 0.250934 0.001800 NO RMS Displacement 0.073185 0.001200 NO Predicted change in Energy=-2.483349D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.253071 -1.630530 -1.161304 2 1 0 -1.731987 -1.041021 -1.895294 3 1 0 -3.190767 -1.237113 -0.814729 4 6 0 -1.986576 0.598273 1.573315 5 1 0 -2.452754 -0.137117 2.200024 6 1 0 -0.966735 0.407232 1.293675 7 6 0 -2.624515 1.675328 1.171963 8 1 0 -3.644910 1.863634 1.444005 9 1 0 -2.153084 2.414924 0.550964 10 6 0 -1.465831 4.113372 3.455768 11 1 0 -0.428404 4.030529 3.180910 12 1 0 -1.901761 3.246495 3.916586 13 6 0 -2.155573 5.218749 3.251215 14 1 0 -1.731161 6.070551 2.759960 15 6 0 -1.772142 -2.760398 -0.721973 16 1 0 -0.852250 -3.169139 -1.092661 17 1 0 -3.173237 5.308070 3.575121 18 1 0 -2.344232 -3.390517 -0.069761 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076007 0.000000 3 H 1.074320 1.825955 0.000000 4 C 3.537898 3.844912 3.243682 0.000000 5 H 3.683569 4.255371 3.292931 1.072794 0.000000 6 H 3.440067 3.585049 3.477867 1.074602 1.823742 7 C 4.063349 4.193236 3.570700 1.314570 2.090782 8 H 4.575372 4.821536 3.862998 2.089959 2.448633 9 H 4.394037 4.255004 4.034759 2.091207 3.053214 10 C 7.411445 7.434546 7.059762 4.021284 4.540657 11 H 7.364226 7.292996 7.165461 4.097882 4.735969 12 H 7.049380 7.224235 6.644518 3.537116 3.833929 13 C 8.148157 8.114845 7.699460 4.918608 5.466134 14 H 8.657676 8.499756 8.265035 5.605282 6.274502 15 C 1.304187 2.081959 2.083626 4.073696 3.985336 16 H 2.081905 2.438656 3.046084 4.752632 4.753582 17 H 8.451308 8.503740 7.881022 5.253339 5.662159 18 H 2.073000 3.037688 2.430792 4.328749 3.968414 6 7 8 9 10 6 H 0.000000 7 C 2.090721 0.000000 8 H 3.052265 1.072694 0.000000 9 H 2.447421 1.074658 1.824003 0.000000 10 C 4.319631 3.535869 3.722485 3.434375 0.000000 11 H 4.120647 3.795489 4.249492 3.535720 1.076413 12 H 3.976851 3.244055 3.326339 3.475929 1.074180 13 C 5.328789 4.135097 4.091568 3.892660 1.318880 14 H 5.899790 4.757920 4.805448 4.292004 2.094063 15 C 3.839974 4.897877 5.438785 5.343168 8.049600 16 H 4.300946 5.633676 6.289866 5.964514 8.608116 17 H 5.838823 4.390111 4.077778 4.307729 2.087291 18 H 4.263726 5.223335 5.620440 5.841659 8.337223 11 12 13 14 15 11 H 0.000000 12 H 1.823927 0.000000 13 C 2.097600 2.096884 0.000000 14 H 2.456841 3.056498 1.070993 0.000000 15 C 7.947000 7.590507 8.921885 9.492692 0.000000 16 H 8.383213 8.206972 9.535438 10.049231 1.072697 17 H 3.053133 2.446086 1.071696 1.823582 9.248149 18 H 8.325213 7.754784 9.229514 9.894190 1.072249 16 17 18 16 H 0.000000 17 H 9.951795 0.000000 18 H 1.822455 9.467725 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9031084 0.5319643 0.5216333 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 183.2021662061 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.801836112 A.U. after 11 cycles Convg = 0.1906D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004239208 0.014853999 -0.005890928 2 1 -0.000216876 0.001020802 0.002899468 3 1 0.000934107 -0.000261168 -0.001296491 4 6 0.002211968 0.000382164 0.000747063 5 1 -0.000152852 -0.000884531 -0.000214282 6 1 -0.001209800 -0.000368342 0.000479360 7 6 0.000148063 0.000467083 -0.002073577 8 1 -0.000449198 0.000816826 0.000440863 9 1 -0.000948247 -0.000538200 0.000823866 10 6 0.000198567 0.004243585 0.001064235 11 1 -0.002706938 -0.000627073 -0.001960945 12 1 0.000823700 0.001573547 0.000526686 13 6 0.003040222 -0.006781036 0.001947172 14 1 0.001090452 0.002244348 0.000819263 15 6 -0.001522365 -0.017801437 -0.004546147 16 1 0.002131990 0.000578133 0.002227866 17 1 -0.002208151 0.000368182 -0.001875961 18 1 0.003074566 0.000713119 0.005882488 ------------------------------------------------------------------- Cartesian Forces: Max 0.017801437 RMS 0.003858825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016862624 RMS 0.002194874 Search for a local minimum. Step number 26 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 26 DE= -7.99D-04 DEPred=-2.48D-03 R= 3.22D-01 Trust test= 3.22D-01 RLast= 3.68D-01 DXMaxT set to 3.00D+00 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00238 0.00246 0.00278 0.00719 Eigenvalues --- 0.00954 0.01950 0.02399 0.02449 0.02663 Eigenvalues --- 0.02857 0.03930 0.05443 0.05803 0.05983 Eigenvalues --- 0.06451 0.06702 0.07178 0.07751 0.07895 Eigenvalues --- 0.09286 0.09463 0.09674 0.11144 0.13704 Eigenvalues --- 0.14796 0.16080 0.16202 0.17642 0.20227 Eigenvalues --- 0.21387 0.21657 0.28510 0.36593 0.36727 Eigenvalues --- 0.37216 0.37226 0.37230 0.37231 0.37260 Eigenvalues --- 0.37435 0.38101 0.40572 0.49962 0.59568 Eigenvalues --- 0.64057 0.68592 0.79188 RFO step: Lambda=-2.78763070D-03 EMin= 2.35956612D-03 Quartic linear search produced a step of -0.39122. Iteration 1 RMS(Cart)= 0.06404966 RMS(Int)= 0.00659266 Iteration 2 RMS(Cart)= 0.00548979 RMS(Int)= 0.00173304 Iteration 3 RMS(Cart)= 0.00008876 RMS(Int)= 0.00173091 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00173091 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00152 -0.00598 0.01382 0.00784 2.04120 R2 2.03017 -0.00133 -0.00594 0.01532 0.00938 2.03956 R3 6.68566 0.00111 -0.03576 0.14510 0.10934 6.79500 R4 2.46456 0.01686 0.02094 -0.02060 0.00034 2.46489 R5 2.02729 0.00055 0.00377 -0.00958 -0.00581 2.02148 R6 2.03070 -0.00121 -0.00037 -0.00507 -0.00544 2.02526 R7 2.48418 0.00203 0.00587 -0.01753 -0.01166 2.47252 R8 2.02710 0.00068 0.00392 -0.00979 -0.00587 2.02123 R9 2.03081 -0.00126 -0.00041 -0.00523 -0.00564 2.02517 R10 6.68182 0.00112 -0.03575 0.14406 0.10831 6.79014 R11 2.03413 -0.00206 -0.00705 0.01617 0.00912 2.04325 R12 2.02991 -0.00138 -0.00544 0.01389 0.00845 2.03836 R13 2.49232 -0.00464 0.00128 -0.02466 -0.02338 2.46894 R14 2.02388 0.00184 0.00482 -0.00698 -0.00216 2.02172 R15 2.02521 0.00156 0.00219 0.00109 0.00328 2.02849 R16 2.02710 0.00084 0.00173 -0.00165 0.00008 2.02719 R17 2.02626 0.00152 0.00202 0.00079 0.00282 2.02907 A1 2.02875 -0.00070 -0.01121 0.03187 0.02070 2.04946 A2 1.71695 -0.00128 -0.01129 0.01685 0.00558 1.72254 A3 2.12451 0.00047 0.00535 -0.01553 -0.01009 2.11442 A4 1.14362 -0.00011 0.00107 -0.00463 -0.00345 1.14017 A5 2.12992 0.00023 0.00536 -0.01648 -0.01108 2.11884 A6 1.83136 0.00029 -0.00992 0.03536 0.02551 1.85687 A7 1.55776 -0.00051 -0.00387 -0.01017 -0.01397 1.54380 A8 1.32673 -0.00052 -0.00004 -0.00888 -0.00891 1.31782 A9 1.81688 0.00076 -0.00609 0.02874 0.02265 1.83954 A10 2.02924 -0.00038 -0.00712 0.01785 0.01062 2.03986 A11 2.12836 0.00000 0.00203 -0.00947 -0.00728 2.12108 A12 2.12558 0.00039 0.00500 -0.00841 -0.00333 2.12225 A13 2.12707 0.00009 0.00246 -0.00857 -0.00596 2.12111 A14 2.12635 0.00030 0.00455 -0.00890 -0.00429 2.12205 A15 1.78106 0.00079 -0.00583 0.02869 0.02288 1.80393 A16 2.02977 -0.00039 -0.00712 0.01744 0.01024 2.04001 A17 1.59767 -0.00054 -0.00473 -0.00877 -0.01345 1.58422 A18 1.32322 -0.00049 0.00040 -0.00730 -0.00687 1.31635 A19 1.66878 -0.00104 -0.01092 0.01181 0.00100 1.66978 A20 1.14576 0.00012 0.00360 -0.01173 -0.00806 1.13771 A21 1.88215 0.00034 -0.00990 0.03110 0.02127 1.90342 A22 2.02479 -0.00007 -0.00970 0.03431 0.02461 2.04941 A23 2.12814 -0.00003 0.00399 -0.01696 -0.01273 2.11542 A24 2.13019 0.00011 0.00550 -0.01766 -0.01205 2.11814 A25 2.12997 -0.00042 -0.00579 0.02045 0.01488 2.14485 A26 2.11716 0.00133 0.00335 0.00682 0.01038 2.12755 A27 2.03605 -0.00091 0.00183 -0.02742 -0.02538 2.01067 A28 2.12931 -0.00018 -0.00680 0.03291 0.01689 2.14621 A29 2.11445 0.00246 0.00466 0.01699 0.01244 2.12689 A30 2.03064 -0.00161 0.00429 -0.02470 -0.02971 2.00094 D1 -3.06553 -0.00003 -0.00268 0.02028 0.01752 -3.04800 D2 -1.01746 -0.00021 -0.00896 0.04304 0.03416 -0.98331 D3 1.07366 0.00001 -0.00288 0.02888 0.02604 1.09969 D4 1.20901 0.00018 0.00476 -0.00770 -0.00302 1.20599 D5 -3.02611 0.00000 -0.00152 0.01506 0.01361 -3.01250 D6 -0.93499 0.00022 0.00456 0.00090 0.00549 -0.92950 D7 -0.86450 0.00004 -0.00491 0.02387 0.01885 -0.84566 D8 1.18356 -0.00013 -0.01120 0.04663 0.03548 1.21904 D9 -3.00850 0.00008 -0.00512 0.03247 0.02736 -2.98115 D10 -0.03368 0.00098 0.03590 0.05458 0.09011 0.05644 D11 -3.02809 -0.00441 -0.05671 -0.15352 -0.20986 3.04523 D12 3.10466 0.00211 0.05947 0.00051 0.05966 -3.11887 D13 0.11024 -0.00328 -0.03315 -0.20759 -0.24031 -0.13007 D14 -1.95355 0.00216 0.05514 0.01420 0.06892 -1.88463 D15 1.33521 -0.00323 -0.03747 -0.19390 -0.23105 1.10416 D16 1.70025 0.00023 0.00955 -0.00379 0.00575 1.70600 D17 -1.43870 0.00006 -0.00193 0.00928 0.00734 -1.43136 D18 -2.84633 0.00013 0.00065 0.00188 0.00253 -2.84379 D19 -0.01180 0.00035 0.01768 -0.00719 0.01048 -0.00132 D20 3.13243 0.00017 0.00620 0.00587 0.01207 -3.13869 D21 1.72480 0.00024 0.00878 -0.00152 0.00726 1.73207 D22 3.13315 0.00013 0.00662 0.00123 0.00785 3.14100 D23 -0.00580 -0.00005 -0.00486 0.01429 0.00943 0.00363 D24 -1.41343 0.00002 -0.00228 0.00689 0.00463 -1.40880 D25 1.06305 0.00028 -0.00088 0.02541 0.02463 1.08768 D26 -0.96248 -0.00009 0.00526 -0.00838 -0.00311 -0.96559 D27 -3.01833 -0.00011 -0.00456 0.02324 0.01867 -2.99966 D28 -3.07194 0.00037 -0.00050 0.01904 0.01854 -3.05340 D29 1.18572 -0.00001 0.00565 -0.01474 -0.00920 1.17652 D30 -0.87013 -0.00003 -0.00418 0.01688 0.01258 -0.85755 D31 -1.03401 0.00016 -0.00664 0.04019 0.03367 -1.00035 D32 -3.05954 -0.00022 -0.00049 0.00640 0.00592 -3.05361 D33 1.16780 -0.00024 -0.01031 0.03802 0.02770 1.19550 D34 -1.84626 -0.00058 0.02084 -0.13228 -0.11147 -1.95772 D35 1.29988 -0.00079 -0.00517 -0.09294 -0.09814 1.20174 D36 0.05204 -0.00168 0.00132 -0.10240 -0.10108 -0.04904 D37 -3.08501 -0.00190 -0.02469 -0.06306 -0.08775 3.11042 D38 -3.10230 -0.00092 0.02154 -0.13319 -0.11162 3.06927 D39 0.04384 -0.00114 -0.00447 -0.09385 -0.09829 -0.05446 Item Value Threshold Converged? Maximum Force 0.016863 0.000450 NO RMS Force 0.002195 0.000300 NO Maximum Displacement 0.287115 0.001800 NO RMS Displacement 0.065516 0.001200 NO Predicted change in Energy=-2.353350D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.255379 -1.688510 -1.216079 2 1 0 -1.708607 -1.116386 -1.951233 3 1 0 -3.196652 -1.286893 -0.873198 4 6 0 -1.995128 0.592570 1.551305 5 1 0 -2.469331 -0.143859 2.165396 6 1 0 -0.980301 0.402951 1.263631 7 6 0 -2.624948 1.674271 1.170308 8 1 0 -3.637949 1.862205 1.457579 9 1 0 -2.151611 2.411354 0.552937 10 6 0 -1.457067 4.170475 3.475955 11 1 0 -0.418855 4.112245 3.179634 12 1 0 -1.892045 3.297273 3.936176 13 6 0 -2.149150 5.265483 3.305840 14 1 0 -1.725313 6.165340 2.911894 15 6 0 -1.810876 -2.837918 -0.788705 16 1 0 -0.870130 -3.251172 -1.096909 17 1 0 -3.187786 5.326845 3.569902 18 1 0 -2.297864 -3.374951 0.003352 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.080156 0.000000 3 H 1.079286 1.845402 0.000000 4 C 3.595757 3.907735 3.294579 0.000000 5 H 3.723721 4.297807 3.326947 1.069721 0.000000 6 H 3.485540 3.629623 3.511954 1.071721 1.824662 7 C 4.140014 4.286194 3.642973 1.308400 2.078464 8 H 4.654839 4.920809 3.942599 2.078370 2.427131 9 H 4.466438 4.348801 4.099146 2.080673 3.038105 10 C 7.548522 7.580800 7.191950 4.098194 4.621224 11 H 7.506255 7.438268 7.300157 4.186192 4.831930 12 H 7.178842 7.360408 6.771016 3.607445 3.912839 13 C 8.295604 8.280044 7.841890 4.993820 5.537518 14 H 8.888425 8.756359 8.486904 5.742803 6.396625 15 C 1.304366 2.079809 2.081632 4.156662 4.051941 16 H 2.091657 2.447494 3.053055 4.801355 4.780741 17 H 8.543430 8.613137 7.967606 5.283042 5.693629 18 H 2.081562 3.044461 2.436421 4.269547 3.891503 6 7 8 9 10 6 H 0.000000 7 C 2.080824 0.000000 8 H 3.038114 1.069587 0.000000 9 H 2.431201 1.071674 1.824594 0.000000 10 C 4.394988 3.593187 3.762738 3.481512 0.000000 11 H 4.212499 3.853305 4.288441 3.577011 1.081241 12 H 4.043622 3.289576 3.354258 3.506926 1.078652 13 C 5.401948 4.205197 4.149083 3.965416 1.306508 14 H 6.039615 4.900222 4.928507 4.454079 2.090361 15 C 3.924942 4.986009 5.520430 5.428716 8.211581 16 H 4.351655 5.699092 6.350816 6.035594 8.737072 17 H 5.868272 4.406375 4.082681 4.321553 2.083604 18 H 4.194856 5.192631 5.598072 5.814187 8.348615 11 12 13 14 15 11 H 0.000000 12 H 1.845759 0.000000 13 C 2.083221 2.082613 0.000000 14 H 2.448208 3.050043 1.069848 0.000000 15 C 8.123435 7.744137 9.085418 9.734496 0.000000 16 H 8.527156 8.322163 9.672306 10.269984 1.072741 17 H 3.048695 2.435624 1.073433 1.809661 9.357173 18 H 8.347308 7.755667 9.251251 9.990225 1.073739 16 17 18 16 H 0.000000 17 H 10.036585 0.000000 18 H 1.806743 9.446349 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0755636 0.5132844 0.5040454 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 182.1130186277 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.801455462 A.U. after 10 cycles Convg = 0.6167D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007675227 0.011155672 -0.011231044 2 1 -0.004954353 -0.001011401 0.002577268 3 1 0.006081791 0.001448723 -0.001214003 4 6 0.004567616 -0.004299538 0.002015298 5 1 0.000089616 -0.003006310 0.001618794 6 1 0.000774818 -0.001830783 0.000181003 7 6 -0.002222395 0.004989967 -0.003678318 8 1 -0.002811410 0.002101562 0.000128036 9 1 -0.000742536 0.001917261 -0.000103779 10 6 0.009441371 -0.009099795 0.003601527 11 1 -0.004940135 -0.001788850 0.003664045 12 1 0.003252408 0.001363412 -0.005470357 13 6 -0.009371226 0.009489527 0.000651512 14 1 0.002099329 0.000891631 -0.004131863 15 6 0.011325617 -0.009233041 0.017085781 16 1 -0.000062864 -0.000007841 -0.003965262 17 1 -0.000289644 -0.000068618 0.002057780 18 1 -0.004562777 -0.003011580 -0.003786418 ------------------------------------------------------------------- Cartesian Forces: Max 0.017085781 RMS 0.005340046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016138407 RMS 0.003089910 Search for a local minimum. Step number 27 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 27 26 DE= 3.81D-04 DEPred=-2.35D-03 R=-1.62D-01 Trust test=-1.62D-01 RLast= 5.24D-01 DXMaxT set to 1.50D+00 ITU= -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00239 0.00252 0.00278 0.00675 Eigenvalues --- 0.01953 0.02289 0.02436 0.02588 0.02793 Eigenvalues --- 0.03272 0.03791 0.05365 0.05704 0.05854 Eigenvalues --- 0.06372 0.06585 0.07274 0.07771 0.07930 Eigenvalues --- 0.09370 0.09593 0.09817 0.11340 0.14094 Eigenvalues --- 0.14464 0.16071 0.16195 0.17616 0.20253 Eigenvalues --- 0.21411 0.21651 0.28511 0.35812 0.36714 Eigenvalues --- 0.37200 0.37226 0.37230 0.37231 0.37250 Eigenvalues --- 0.37300 0.38117 0.41095 0.49206 0.58498 Eigenvalues --- 0.59627 0.70502 0.78521 RFO step: Lambda=-1.68581493D-03 EMin= 2.35873151D-03 Quartic linear search produced a step of -0.54607. Iteration 1 RMS(Cart)= 0.05051410 RMS(Int)= 0.00125744 Iteration 2 RMS(Cart)= 0.00104605 RMS(Int)= 0.00068154 Iteration 3 RMS(Cart)= 0.00000097 RMS(Int)= 0.00068154 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04120 -0.00480 -0.00428 -0.01138 -0.01566 2.02554 R2 2.03956 -0.00515 -0.00512 -0.01040 -0.01552 2.02404 R3 6.79500 0.00082 -0.05971 0.14617 0.08646 6.88146 R4 2.46489 0.01614 -0.00018 0.03764 0.03746 2.50235 R5 2.02148 0.00296 0.00317 0.00576 0.00893 2.03041 R6 2.02526 0.00101 0.00297 -0.00241 0.00056 2.02582 R7 2.47252 0.01174 0.00637 0.01058 0.01695 2.48946 R8 2.02123 0.00307 0.00321 0.00637 0.00957 2.03080 R9 2.02517 0.00105 0.00308 -0.00248 0.00060 2.02577 R10 6.79014 0.00085 -0.05915 0.14361 0.08446 6.87460 R11 2.04325 -0.00565 -0.00498 -0.01352 -0.01850 2.02475 R12 2.03836 -0.00475 -0.00461 -0.00939 -0.01400 2.02436 R13 2.46894 0.01283 0.01277 0.00585 0.01862 2.48756 R14 2.02172 0.00310 0.00118 0.01010 0.01128 2.03300 R15 2.02849 0.00078 -0.00179 0.00256 0.00077 2.02926 R16 2.02719 0.00109 -0.00005 0.00313 0.00309 2.03027 R17 2.02907 0.00078 -0.00154 0.00215 0.00061 2.02968 A1 2.04946 -0.00189 -0.01131 -0.01791 -0.02970 2.01976 A2 1.72254 -0.00067 -0.00305 -0.01809 -0.02101 1.70153 A3 2.11442 0.00111 0.00551 0.00977 0.01506 2.12948 A4 1.14017 -0.00133 0.00188 -0.03042 -0.02848 1.11169 A5 2.11884 0.00082 0.00605 0.00930 0.01487 2.13372 A6 1.85687 0.00041 -0.01393 0.00885 -0.00496 1.85191 A7 1.54380 -0.00052 0.00763 -0.02279 -0.01520 1.52860 A8 1.31782 -0.00062 0.00487 -0.02320 -0.01835 1.29946 A9 1.83954 0.00068 -0.01237 0.02313 0.01070 1.85024 A10 2.03986 -0.00120 -0.00580 -0.01344 -0.01936 2.02050 A11 2.12108 0.00057 0.00397 0.00374 0.00767 2.12875 A12 2.12225 0.00063 0.00182 0.00972 0.01150 2.13375 A13 2.12111 0.00057 0.00325 0.00490 0.00810 2.12921 A14 2.12205 0.00063 0.00234 0.00866 0.01097 2.13302 A15 1.80393 0.00069 -0.01249 0.02254 0.00999 1.81393 A16 2.04001 -0.00120 -0.00559 -0.01347 -0.01923 2.02078 A17 1.58422 -0.00057 0.00735 -0.02255 -0.01522 1.56900 A18 1.31635 -0.00063 0.00375 -0.02329 -0.01955 1.29680 A19 1.66978 -0.00054 -0.00055 -0.02056 -0.02104 1.64874 A20 1.13771 -0.00176 0.00440 -0.03066 -0.02620 1.11151 A21 1.90342 0.00038 -0.01162 0.01020 -0.00133 1.90209 A22 2.04941 -0.00190 -0.01344 -0.01543 -0.02926 2.02014 A23 2.11542 0.00100 0.00695 0.00572 0.01245 2.12786 A24 2.11814 0.00093 0.00658 0.01057 0.01674 2.13488 A25 2.14485 -0.00196 -0.00812 -0.00997 -0.01821 2.12664 A26 2.12755 0.00028 -0.00567 0.01037 0.00459 2.13213 A27 2.01067 0.00168 0.01386 -0.00007 0.01368 2.02434 A28 2.14621 -0.00243 -0.00923 -0.01641 -0.02204 2.12417 A29 2.12689 0.00085 -0.00679 0.01211 0.00892 2.13581 A30 2.00094 0.00220 0.01622 0.00244 0.02226 2.02320 D1 -3.04800 -0.00041 -0.00957 -0.00689 -0.01641 -3.06442 D2 -0.98331 -0.00140 -0.01865 -0.00999 -0.02854 -1.01185 D3 1.09969 -0.00095 -0.01422 -0.00706 -0.02120 1.07849 D4 1.20599 0.00131 0.00165 0.00324 0.00486 1.21084 D5 -3.01250 0.00032 -0.00743 0.00013 -0.00727 -3.01977 D6 -0.92950 0.00077 -0.00300 0.00307 0.00007 -0.92943 D7 -0.84566 0.00068 -0.01029 -0.00100 -0.01140 -0.85705 D8 1.21904 -0.00031 -0.01937 -0.00410 -0.02352 1.19552 D9 -2.98115 0.00014 -0.01494 -0.00117 -0.01618 -2.99733 D10 0.05644 -0.00203 -0.04921 -0.03834 -0.08755 -0.03111 D11 3.04523 0.00331 0.11460 -0.05350 0.06109 3.10632 D12 -3.11887 -0.00083 -0.03258 0.00294 -0.02961 3.13471 D13 -0.13007 0.00450 0.13123 -0.01222 0.11903 -0.01105 D14 -1.88463 -0.00209 -0.03764 -0.02710 -0.06475 -1.94938 D15 1.10416 0.00325 0.12617 -0.04226 0.08389 1.18806 D16 1.70600 0.00017 -0.00314 0.03148 0.02833 1.73433 D17 -1.43136 -0.00013 -0.00401 0.00737 0.00338 -1.42798 D18 -2.84379 0.00012 -0.00138 0.02049 0.01912 -2.82468 D19 -0.00132 0.00015 -0.00572 0.04292 0.03716 0.03584 D20 -3.13869 -0.00015 -0.00659 0.01880 0.01221 -3.12648 D21 1.73207 0.00011 -0.00397 0.03193 0.02795 1.76002 D22 3.14100 -0.00005 -0.00429 0.01925 0.01496 -3.12723 D23 0.00363 -0.00035 -0.00515 -0.00487 -0.00999 -0.00637 D24 -1.40880 -0.00010 -0.00253 0.00826 0.00575 -1.40306 D25 1.08768 -0.00088 -0.01345 -0.00525 -0.01865 1.06903 D26 -0.96559 0.00074 0.00170 -0.00178 -0.00008 -0.96567 D27 -2.99966 0.00010 -0.01020 -0.00527 -0.01552 -3.01518 D28 -3.05340 -0.00034 -0.01013 -0.00291 -0.01302 -3.06642 D29 1.17652 0.00128 0.00502 0.00056 0.00554 1.18206 D30 -0.85755 0.00064 -0.00687 -0.00293 -0.00990 -0.86745 D31 -1.00035 -0.00135 -0.01838 -0.00764 -0.02593 -1.02628 D32 -3.05361 0.00027 -0.00323 -0.00418 -0.00736 -3.06098 D33 1.19550 -0.00036 -0.01513 -0.00767 -0.02281 1.17270 D34 -1.95772 0.00110 0.06087 0.01157 0.07241 -1.88532 D35 1.20174 0.00041 0.05359 -0.01217 0.04139 1.24313 D36 -0.04904 0.00126 0.05520 -0.00416 0.05104 0.00200 D37 3.11042 0.00057 0.04792 -0.02790 0.02003 3.13045 D38 3.06927 0.00282 0.06095 0.04069 0.10167 -3.11225 D39 -0.05446 0.00214 0.05368 0.01696 0.07066 0.01620 Item Value Threshold Converged? Maximum Force 0.016138 0.000450 NO RMS Force 0.003090 0.000300 NO Maximum Displacement 0.176578 0.001800 NO RMS Displacement 0.050425 0.001200 NO Predicted change in Energy=-1.784000D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244759 -1.722080 -1.241212 2 1 0 -1.711285 -1.125286 -1.954056 3 1 0 -3.169085 -1.310767 -0.889584 4 6 0 -2.020080 0.582019 1.569705 5 1 0 -2.497831 -0.172241 2.167435 6 1 0 -1.007240 0.377823 1.283911 7 6 0 -2.649685 1.676400 1.193695 8 1 0 -3.660811 1.883064 1.493348 9 1 0 -2.181196 2.425030 0.586045 10 6 0 -1.451945 4.214852 3.507968 11 1 0 -0.427425 4.124942 3.207504 12 1 0 -1.886762 3.339571 3.946578 13 6 0 -2.137523 5.322843 3.320508 14 1 0 -1.700679 6.188809 2.855051 15 6 0 -1.775528 -2.880880 -0.804772 16 1 0 -0.850206 -3.288302 -1.168181 17 1 0 -3.167315 5.413918 3.610961 18 1 0 -2.289636 -3.468393 -0.067122 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071870 0.000000 3 H 1.071074 1.814576 0.000000 4 C 3.641511 3.927740 3.309223 0.000000 5 H 3.752988 4.302748 3.330494 1.074446 0.000000 6 H 3.509599 3.638605 3.499855 1.072016 1.817978 7 C 4.200285 4.317219 3.678721 1.317367 2.094923 8 H 4.741316 4.973472 4.015061 2.095364 2.455849 9 H 4.532265 4.390635 4.136373 2.095289 3.057265 10 C 7.643980 7.643170 7.267703 4.156575 4.705050 11 H 7.568450 7.473613 7.338239 4.215594 4.882018 12 H 7.256834 7.401570 6.830700 3.642992 3.983915 13 C 8.393552 8.341527 7.924252 5.055147 5.626308 14 H 8.925108 8.753492 8.510120 5.761096 6.447575 15 C 1.324188 2.099307 2.101059 4.205902 4.085641 16 H 2.098372 2.457173 3.060305 4.883033 4.852921 17 H 8.678545 8.709226 8.091742 5.369368 5.808368 18 H 2.104783 3.063521 2.470875 4.376951 3.987631 6 7 8 9 10 6 H 0.000000 7 C 2.095726 0.000000 8 H 3.057950 1.074653 0.000000 9 H 2.460944 1.071992 1.818293 0.000000 10 C 4.457240 3.637882 3.791441 3.503271 0.000000 11 H 4.251740 3.871592 4.291752 3.582940 1.071450 12 H 4.078641 3.305534 3.359613 3.495176 1.071243 13 C 5.466122 4.252316 4.182224 3.984534 1.316359 14 H 6.059448 4.901281 4.922987 4.421009 2.093962 15 C 3.946138 5.052407 5.615230 5.500147 8.309864 16 H 4.413376 5.784881 6.459587 6.122991 8.861478 17 H 5.953431 4.481088 4.146655 4.365317 2.095438 18 H 4.273547 5.309254 5.740494 5.930499 8.515588 11 12 13 14 15 11 H 0.000000 12 H 1.814581 0.000000 13 C 2.090974 2.094806 0.000000 14 H 2.450500 3.056831 1.075816 0.000000 15 C 8.185186 7.828263 9.189670 9.780550 0.000000 16 H 8.618674 8.435871 9.795781 10.330796 1.074375 17 H 3.054707 2.460765 1.073839 1.822876 9.499443 18 H 8.476422 7.913309 9.422579 10.106805 1.074061 16 17 18 16 H 0.000000 17 H 10.194990 0.000000 18 H 1.821188 9.653706 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8159284 0.5010784 0.4924002 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 180.6688789922 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.803160679 A.U. after 11 cycles Convg = 0.1884D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004426763 -0.010701247 0.005313232 2 1 0.000628504 -0.000740421 -0.002076425 3 1 -0.000872844 0.000071190 0.001435332 4 6 -0.002751599 0.000823417 -0.000986244 5 1 0.000242745 0.001139184 0.000647887 6 1 0.000619908 0.000180780 -0.000956378 7 6 0.000262179 -0.001693001 0.002418695 8 1 0.000266400 -0.001063430 -0.000872399 9 1 0.001040251 0.000501394 -0.000091466 10 6 -0.002038793 0.001859252 -0.001265579 11 1 0.001752071 0.000469228 -0.000313669 12 1 -0.000828889 -0.000346234 0.001266836 13 6 0.001321967 -0.000023567 -0.001196323 14 1 -0.000259552 -0.000939346 0.001382097 15 6 -0.002787856 0.009690647 -0.004399638 16 1 0.000060395 0.000726797 0.000546860 17 1 0.000198337 -0.000432763 0.000330021 18 1 -0.001279986 0.000478120 -0.001182840 ------------------------------------------------------------------- Cartesian Forces: Max 0.010701247 RMS 0.002514292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.012614476 RMS 0.001519863 Search for a local minimum. Step number 28 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 27 26 28 DE= -1.32D-03 DEPred=-1.78D-03 R= 7.42D-01 SS= 1.41D+00 RLast= 4.09D-01 DXNew= 2.5227D+00 1.2258D+00 Trust test= 7.42D-01 RLast= 4.09D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00213 0.00237 0.00252 0.00276 0.00541 Eigenvalues --- 0.01939 0.02382 0.02450 0.02581 0.02736 Eigenvalues --- 0.03416 0.04043 0.05363 0.05668 0.05929 Eigenvalues --- 0.06528 0.06672 0.07078 0.07702 0.07863 Eigenvalues --- 0.09239 0.09599 0.09798 0.11264 0.14055 Eigenvalues --- 0.14350 0.16097 0.16205 0.17685 0.20108 Eigenvalues --- 0.21271 0.21541 0.28511 0.36667 0.36923 Eigenvalues --- 0.37226 0.37228 0.37231 0.37232 0.37265 Eigenvalues --- 0.37671 0.38395 0.42311 0.49747 0.59565 Eigenvalues --- 0.69204 0.74909 0.78913 RFO step: Lambda=-9.26573392D-04 EMin= 2.13208527D-03 Quartic linear search produced a step of -0.18220. Iteration 1 RMS(Cart)= 0.11962632 RMS(Int)= 0.00192121 Iteration 2 RMS(Cart)= 0.00216003 RMS(Int)= 0.00016118 Iteration 3 RMS(Cart)= 0.00000342 RMS(Int)= 0.00016115 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016115 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02554 0.00128 0.00142 0.00031 0.00173 2.02727 R2 2.02404 0.00125 0.00112 0.00021 0.00133 2.02537 R3 6.88146 0.00057 -0.03567 0.23685 0.20117 7.08263 R4 2.50235 -0.01261 -0.00689 0.00021 -0.00668 2.49567 R5 2.03041 -0.00055 -0.00057 0.00115 0.00058 2.03099 R6 2.02582 0.00081 0.00089 0.00089 0.00178 2.02760 R7 2.48946 -0.00268 -0.00096 0.00415 0.00319 2.49265 R8 2.03080 -0.00070 -0.00067 0.00110 0.00042 2.03122 R9 2.02577 0.00086 0.00092 0.00087 0.00179 2.02756 R10 6.87460 0.00059 -0.03512 0.23410 0.19898 7.07358 R11 2.02475 0.00172 0.00171 0.00027 0.00198 2.02673 R12 2.02436 0.00114 0.00101 0.00004 0.00105 2.02541 R13 2.48756 -0.00190 0.00087 -0.00089 -0.00002 2.48754 R14 2.03300 -0.00146 -0.00166 0.00120 -0.00046 2.03253 R15 2.02926 -0.00014 -0.00074 0.00280 0.00206 2.03132 R16 2.03027 -0.00041 -0.00058 0.00081 0.00023 2.03051 R17 2.02968 -0.00046 -0.00062 0.00239 0.00176 2.03144 A1 2.01976 0.00071 0.00164 0.00049 0.00211 2.02187 A2 1.70153 0.00067 0.00281 0.00296 0.00560 1.70712 A3 2.12948 -0.00053 -0.00091 0.00241 0.00111 2.13059 A4 1.11169 -0.00044 0.00582 -0.03724 -0.03120 1.08049 A5 2.13372 -0.00016 -0.00069 -0.00271 -0.00303 2.13069 A6 1.85191 0.00060 -0.00375 0.03669 0.03275 1.88466 A7 1.52860 0.00024 0.00531 -0.01655 -0.01128 1.51731 A8 1.29946 -0.00034 0.00497 -0.02465 -0.01954 1.27993 A9 1.85024 0.00053 -0.00608 0.04508 0.03898 1.88922 A10 2.02050 0.00036 0.00159 -0.00061 0.00088 2.02138 A11 2.12875 -0.00013 -0.00007 0.00081 0.00066 2.12941 A12 2.13375 -0.00022 -0.00149 -0.00008 -0.00140 2.13236 A13 2.12921 -0.00018 -0.00039 0.00108 0.00059 2.12980 A14 2.13302 -0.00017 -0.00122 -0.00018 -0.00122 2.13180 A15 1.81393 0.00054 -0.00599 0.04370 0.03768 1.85161 A16 2.02078 0.00036 0.00164 -0.00078 0.00078 2.02156 A17 1.56900 0.00024 0.00522 -0.01474 -0.00957 1.55943 A18 1.29680 -0.00036 0.00481 -0.02498 -0.02003 1.27677 A19 1.64874 0.00016 0.00365 -0.00329 0.00024 1.64899 A20 1.11151 0.00013 0.00624 -0.03505 -0.02857 1.08294 A21 1.90209 0.00061 -0.00363 0.03846 0.03467 1.93675 A22 2.02014 0.00041 0.00085 0.00206 0.00285 2.02299 A23 2.12786 -0.00023 0.00005 0.00011 -0.00012 2.12775 A24 2.13488 -0.00016 -0.00086 -0.00208 -0.00253 2.13235 A25 2.12664 0.00022 0.00061 -0.00261 -0.00215 2.12448 A26 2.13213 -0.00064 -0.00273 0.00175 -0.00113 2.13101 A27 2.02434 0.00042 0.00213 0.00119 0.00317 2.02752 A28 2.12417 0.00046 0.00094 -0.00315 -0.00171 2.12247 A29 2.13581 -0.00145 -0.00389 0.00171 -0.00168 2.13413 A30 2.02320 0.00099 0.00136 0.00142 0.00328 2.02648 D1 -3.06442 0.00008 -0.00020 0.00027 -0.00006 -3.06448 D2 -1.01185 0.00045 -0.00102 0.00994 0.00889 -1.00296 D3 1.07849 0.00008 -0.00088 -0.00141 -0.00247 1.07603 D4 1.21084 -0.00042 -0.00033 -0.00205 -0.00251 1.20834 D5 -3.01977 -0.00005 -0.00115 0.00762 0.00644 -3.01333 D6 -0.92943 -0.00043 -0.00101 -0.00373 -0.00492 -0.93435 D7 -0.85705 0.00003 -0.00136 0.01812 0.01696 -0.84009 D8 1.19552 0.00040 -0.00218 0.02779 0.02591 1.22143 D9 -2.99733 0.00002 -0.00204 0.01643 0.01455 -2.98277 D10 -0.03111 0.00108 -0.00047 0.08941 0.08894 0.05783 D11 3.10632 0.00136 0.02711 0.08279 0.10990 -3.06696 D12 3.13471 0.00022 -0.00548 0.07962 0.07423 -3.07425 D13 -0.01105 0.00050 0.02210 0.07301 0.09519 0.08414 D14 -1.94938 0.00003 -0.00076 0.05606 0.05522 -1.89416 D15 1.18806 0.00031 0.02681 0.04945 0.07618 1.26423 D16 1.73433 -0.00036 -0.00621 -0.04906 -0.05524 1.67909 D17 -1.42798 0.00009 -0.00195 -0.04122 -0.04315 -1.47114 D18 -2.82468 0.00022 -0.00395 -0.03751 -0.04136 -2.86604 D19 0.03584 -0.00096 -0.00868 -0.05895 -0.06766 -0.03182 D20 -3.12648 -0.00051 -0.00442 -0.05110 -0.05557 3.10113 D21 1.76002 -0.00037 -0.00642 -0.04739 -0.05378 1.70623 D22 -3.12723 -0.00050 -0.00416 -0.05180 -0.05599 3.09996 D23 -0.00637 -0.00005 0.00010 -0.04395 -0.04390 -0.05027 D24 -1.40306 0.00009 -0.00189 -0.04024 -0.04211 -1.44517 D25 1.06903 0.00003 -0.00109 0.00082 -0.00041 1.06863 D26 -0.96567 -0.00033 0.00058 -0.00879 -0.00841 -0.97408 D27 -3.01518 0.00006 -0.00057 0.01269 0.01223 -3.00295 D28 -3.06642 -0.00001 -0.00101 0.00457 0.00349 -3.06293 D29 1.18206 -0.00036 0.00067 -0.00505 -0.00451 1.17755 D30 -0.86745 0.00002 -0.00049 0.01643 0.01613 -0.85133 D31 -1.02628 0.00035 -0.00141 0.01202 0.01062 -1.01565 D32 -3.06098 -0.00001 0.00026 0.00240 0.00262 -3.05836 D33 1.17270 0.00038 -0.00089 0.02389 0.02326 1.19595 D34 -1.88532 -0.00051 0.00712 -0.12825 -0.12122 -2.00653 D35 1.24313 0.00009 0.01034 -0.09731 -0.08705 1.15608 D36 0.00200 0.00003 0.00912 -0.10295 -0.09382 -0.09182 D37 3.13045 0.00064 0.01234 -0.07200 -0.05966 3.07079 D38 -3.11225 -0.00098 0.00181 -0.10731 -0.10542 3.06552 D39 0.01620 -0.00037 0.00503 -0.07636 -0.07126 -0.05505 Item Value Threshold Converged? Maximum Force 0.012614 0.000450 NO RMS Force 0.001520 0.000300 NO Maximum Displacement 0.408261 0.001800 NO RMS Displacement 0.119787 0.001200 NO Predicted change in Energy=-6.548192D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.257863 -1.858453 -1.292119 2 1 0 -1.741769 -1.282498 -2.035617 3 1 0 -3.160597 -1.425702 -0.909358 4 6 0 -1.981982 0.590637 1.531547 5 1 0 -2.445053 -0.157182 2.149147 6 1 0 -0.980694 0.377044 1.210541 7 6 0 -2.610823 1.696259 1.182173 8 1 0 -3.626927 1.890623 1.473920 9 1 0 -2.138377 2.460823 0.596143 10 6 0 -1.464278 4.340699 3.570425 11 1 0 -0.433628 4.273353 3.281503 12 1 0 -1.895599 3.448281 3.978233 13 6 0 -2.159211 5.447980 3.416268 14 1 0 -1.702825 6.358704 3.071094 15 6 0 -1.803466 -3.023427 -0.867284 16 1 0 -0.866674 -3.421840 -1.211141 17 1 0 -3.208197 5.500509 3.645051 18 1 0 -2.351029 -3.634489 -0.172742 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072785 0.000000 3 H 1.071778 1.817152 0.000000 4 C 3.747966 4.036211 3.378280 0.000000 5 H 3.843394 4.390125 3.387566 1.074755 0.000000 6 H 3.590532 3.724360 3.534946 1.072960 1.819541 7 C 4.345421 4.470170 3.797815 1.319054 2.097085 8 H 4.856015 5.093070 4.110412 2.097410 2.458915 9 H 4.715502 4.593028 4.291451 2.096911 3.059383 10 C 7.918561 7.945127 7.496489 4.299768 4.817975 11 H 7.864153 7.800671 7.581484 4.361437 4.995768 12 H 7.487943 7.653125 7.017441 3.762959 4.080052 13 C 8.692676 8.671600 8.182990 5.213191 5.753707 14 H 9.320267 9.190646 8.863751 5.976514 6.622512 15 C 1.320654 2.097533 2.096736 4.341396 4.210208 16 H 2.094312 2.454045 3.055768 4.986604 4.943765 17 H 8.912526 8.968254 8.289591 5.484282 5.901660 18 H 2.101426 3.061596 2.465105 4.570831 4.182305 6 7 8 9 10 6 H 0.000000 7 C 2.097249 0.000000 8 H 3.059875 1.074877 0.000000 9 H 2.461676 1.072937 1.819726 0.000000 10 C 4.638261 3.743177 3.882687 3.582554 0.000000 11 H 4.446278 3.973509 4.375147 3.660954 1.072497 12 H 4.234344 3.376252 3.419851 3.531649 1.071800 13 C 5.654072 4.389823 4.310649 4.108120 1.316347 14 H 6.305821 5.111837 5.120242 4.637732 2.092506 15 C 4.069093 5.208410 5.740569 5.686017 8.604572 16 H 4.506558 5.913116 6.561311 6.284045 9.136603 17 H 6.094137 4.571099 4.233252 4.436220 2.095706 18 H 4.459113 5.506375 5.904767 6.147295 8.854448 11 12 13 14 15 11 H 0.000000 12 H 1.817563 0.000000 13 C 2.091781 2.093823 0.000000 14 H 2.450269 3.054607 1.075570 0.000000 15 C 8.504816 8.085205 9.499480 10.175723 0.000000 16 H 8.921175 8.671035 10.087481 10.709609 1.074499 17 H 3.055538 2.458773 1.074929 1.825396 9.746380 18 H 8.839808 8.222144 9.767755 10.526469 1.074994 16 17 18 16 H 0.000000 17 H 10.424665 0.000000 18 H 1.823952 9.937730 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.3350555 0.4681609 0.4605028 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 178.2525035637 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.802653404 A.U. after 10 cycles Convg = 0.4924D-08 -V/T = 2.0024 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002111078 -0.006587922 0.003219688 2 1 0.002439234 0.001112734 0.001709308 3 1 -0.002378036 -0.001227976 -0.001474871 4 6 -0.002971467 0.002915690 -0.000804708 5 1 -0.000621258 0.000081324 -0.001783756 6 1 0.000778099 0.001240684 0.001040956 7 6 0.001178700 -0.003601267 0.001794052 8 1 0.001369724 0.000115066 0.001401632 9 1 0.000006512 -0.000881541 -0.001544339 10 6 -0.001689333 0.001410920 -0.001056663 11 1 0.001863151 0.001319106 0.002957130 12 1 -0.001496285 -0.001575984 -0.002718027 13 6 0.001456122 0.000650428 0.001619898 14 1 -0.001619892 -0.001937353 -0.003265071 15 6 -0.001969277 0.004992830 -0.003822776 16 1 -0.001679483 -0.001220987 -0.001704606 17 1 0.001559137 0.000429134 0.002458265 18 1 0.001663274 0.002765112 0.001973888 ------------------------------------------------------------------- Cartesian Forces: Max 0.006587922 RMS 0.002172568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.007592627 RMS 0.001352075 Search for a local minimum. Step number 29 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 25 27 26 29 28 DE= 5.07D-04 DEPred=-6.55D-04 R=-7.75D-01 Trust test=-7.75D-01 RLast= 4.57D-01 DXMaxT set to 7.50D-01 ITU= -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00260 0.00340 0.01795 Eigenvalues --- 0.02230 0.02310 0.02341 0.02604 0.02681 Eigenvalues --- 0.03260 0.03905 0.05204 0.05446 0.05889 Eigenvalues --- 0.06471 0.06620 0.07203 0.07721 0.07902 Eigenvalues --- 0.09303 0.09870 0.10083 0.11683 0.14162 Eigenvalues --- 0.14231 0.16062 0.16164 0.17496 0.19954 Eigenvalues --- 0.21170 0.21465 0.28510 0.35960 0.36724 Eigenvalues --- 0.37204 0.37226 0.37230 0.37231 0.37250 Eigenvalues --- 0.37317 0.38197 0.41906 0.49401 0.57724 Eigenvalues --- 0.59594 0.71147 0.78406 RFO step: Lambda=-9.04463657D-04 EMin= 2.32581508D-03 Quartic linear search produced a step of -0.65974. Iteration 1 RMS(Cart)= 0.03810839 RMS(Int)= 0.00131219 Iteration 2 RMS(Cart)= 0.00137036 RMS(Int)= 0.00008608 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00008606 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008606 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02727 0.00059 -0.00114 0.00508 0.00393 2.03120 R2 2.02537 0.00098 -0.00088 0.00588 0.00500 2.03037 R3 7.08263 0.00017 -0.13272 0.16537 0.03265 7.11528 R4 2.49567 -0.00759 0.00441 -0.02634 -0.02193 2.47374 R5 2.03099 -0.00081 -0.00039 -0.00179 -0.00217 2.02882 R6 2.02760 0.00017 -0.00118 0.00414 0.00297 2.03057 R7 2.49265 -0.00510 -0.00210 -0.00520 -0.00730 2.48535 R8 2.03122 -0.00089 -0.00028 -0.00251 -0.00279 2.02843 R9 2.02756 0.00022 -0.00118 0.00426 0.00309 2.03064 R10 7.07358 0.00023 -0.13127 0.16445 0.03318 7.10676 R11 2.02673 0.00091 -0.00131 0.00663 0.00533 2.03205 R12 2.02541 0.00088 -0.00069 0.00498 0.00428 2.02969 R13 2.48754 -0.00155 0.00002 -0.00351 -0.00349 2.48404 R14 2.03253 -0.00128 0.00031 -0.00640 -0.00610 2.02644 R15 2.03132 -0.00098 -0.00136 -0.00124 -0.00260 2.02872 R16 2.03051 -0.00047 -0.00015 -0.00119 -0.00134 2.02917 R17 2.03144 -0.00114 -0.00116 -0.00121 -0.00237 2.02907 A1 2.02187 0.00030 -0.00139 0.00835 0.00702 2.02890 A2 1.70712 -0.00072 -0.00369 0.00837 0.00480 1.71193 A3 2.13059 -0.00046 -0.00073 -0.00564 -0.00616 2.12443 A4 1.08049 0.00072 0.02058 -0.02532 -0.00487 1.07561 A5 2.13069 0.00017 0.00200 -0.00257 -0.00082 2.12986 A6 1.88466 0.00037 -0.02161 0.03099 0.00953 1.89419 A7 1.51731 -0.00038 0.00744 -0.00277 0.00469 1.52200 A8 1.27993 0.00034 0.01289 -0.01223 0.00060 1.28052 A9 1.88922 0.00024 -0.02572 0.03466 0.00900 1.89822 A10 2.02138 0.00033 -0.00058 0.00731 0.00686 2.02824 A11 2.12941 -0.00017 -0.00044 -0.00074 -0.00122 2.12820 A12 2.13236 -0.00015 0.00092 -0.00639 -0.00562 2.12673 A13 2.12980 -0.00022 -0.00039 -0.00195 -0.00235 2.12745 A14 2.13180 -0.00011 0.00081 -0.00514 -0.00449 2.12731 A15 1.85161 0.00026 -0.02486 0.03310 0.00829 1.85991 A16 2.02156 0.00033 -0.00051 0.00725 0.00686 2.02841 A17 1.55943 -0.00039 0.00632 -0.00157 0.00477 1.56420 A18 1.27677 0.00032 0.01321 -0.01292 0.00023 1.27700 A19 1.64899 0.00112 -0.00016 0.01213 0.01196 1.66095 A20 1.08294 -0.00135 0.01885 -0.02403 -0.00529 1.07765 A21 1.93675 0.00043 -0.02287 0.03573 0.01295 1.94971 A22 2.02299 0.00030 -0.00188 0.00639 0.00459 2.02759 A23 2.12775 -0.00023 0.00008 -0.00053 -0.00048 2.12726 A24 2.13235 -0.00006 0.00167 -0.00544 -0.00406 2.12829 A25 2.12448 0.00064 0.00142 0.00192 0.00344 2.12792 A26 2.13101 -0.00059 0.00074 -0.00859 -0.00775 2.12326 A27 2.02752 -0.00004 -0.00209 0.00619 0.00420 2.03172 A28 2.12247 0.00081 0.00113 0.00695 0.00803 2.13050 A29 2.13413 -0.00115 0.00111 -0.01231 -0.01125 2.12288 A30 2.02648 0.00034 -0.00216 0.00552 0.00330 2.02978 D1 -3.06448 0.00025 0.00004 0.00862 0.00875 -3.05573 D2 -1.00296 0.00066 -0.00586 0.02014 0.01422 -0.98874 D3 1.07603 0.00053 0.00163 0.00525 0.00694 1.08296 D4 1.20834 -0.00040 0.00165 0.00099 0.00280 1.21113 D5 -3.01333 0.00002 -0.00425 0.01251 0.00826 -3.00507 D6 -0.93435 -0.00011 0.00324 -0.00238 0.00099 -0.93336 D7 -0.84009 -0.00049 -0.01119 0.01959 0.00833 -0.83175 D8 1.22143 -0.00008 -0.01709 0.03111 0.01380 1.23523 D9 -2.98277 -0.00020 -0.00960 0.01622 0.00653 -2.97625 D10 0.05783 -0.00178 -0.05868 -0.00349 -0.06220 -0.00436 D11 -3.06696 -0.00228 -0.07251 -0.01500 -0.08754 3.12869 D12 -3.07425 -0.00193 -0.04897 -0.02279 -0.07180 3.13713 D13 0.08414 -0.00242 -0.06280 -0.03430 -0.09714 -0.01300 D14 -1.89416 -0.00085 -0.03643 -0.03614 -0.07250 -1.96666 D15 1.26423 -0.00135 -0.05026 -0.04765 -0.09784 1.16639 D16 1.67909 0.00048 0.03645 -0.04755 -0.01111 1.66799 D17 -1.47114 0.00060 0.02847 -0.02461 0.00384 -1.46730 D18 -2.86604 0.00008 0.02729 -0.02767 -0.00043 -2.86647 D19 -0.03182 0.00087 0.04464 -0.06726 -0.02258 -0.05440 D20 3.10113 0.00099 0.03666 -0.04432 -0.00763 3.09350 D21 1.70623 0.00047 0.03548 -0.04738 -0.01191 1.69433 D22 3.09996 0.00100 0.03694 -0.04349 -0.00653 3.09343 D23 -0.05027 0.00112 0.02896 -0.02055 0.00842 -0.04185 D24 -1.44517 0.00060 0.02778 -0.02361 0.00414 -1.44103 D25 1.06863 -0.00010 0.00027 0.00038 0.00065 1.06927 D26 -0.97408 -0.00006 0.00555 -0.00460 0.00109 -0.97299 D27 -3.00295 0.00040 -0.00807 0.01999 0.01190 -2.99106 D28 -3.06293 -0.00041 -0.00231 0.00361 0.00131 -3.06162 D29 1.17755 -0.00038 0.00298 -0.00137 0.00176 1.17931 D30 -0.85133 0.00009 -0.01064 0.02322 0.01256 -0.83876 D31 -1.01565 0.00001 -0.00701 0.01401 0.00688 -1.00877 D32 -3.05836 0.00005 -0.00173 0.00903 0.00732 -3.05104 D33 1.19595 0.00051 -0.01534 0.03362 0.01813 1.21408 D34 -2.00653 0.00122 0.07997 0.00454 0.08455 -1.92198 D35 1.15608 0.00055 0.05743 0.03271 0.09018 1.24626 D36 -0.09182 0.00292 0.06190 0.04895 0.11082 0.01900 D37 3.07079 0.00225 0.03936 0.07711 0.11645 -3.09595 D38 3.06552 0.00262 0.06955 0.01531 0.08484 -3.13283 D39 -0.05505 0.00195 0.04701 0.04348 0.09047 0.03541 Item Value Threshold Converged? Maximum Force 0.007593 0.000450 NO RMS Force 0.001352 0.000300 NO Maximum Displacement 0.198049 0.001800 NO RMS Displacement 0.038060 0.001200 NO Predicted change in Energy=-6.807593D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.244836 -1.881742 -1.304475 2 1 0 -1.714346 -1.315894 -2.048608 3 1 0 -3.149246 -1.440834 -0.927609 4 6 0 -1.986724 0.590012 1.524105 5 1 0 -2.454353 -0.150937 2.144546 6 1 0 -0.981811 0.378561 1.207792 7 6 0 -2.605455 1.697170 1.176110 8 1 0 -3.623925 1.889443 1.455282 9 1 0 -2.121759 2.457952 0.591345 10 6 0 -1.470718 4.359722 3.577424 11 1 0 -0.432433 4.300572 3.303982 12 1 0 -1.906378 3.464258 3.979870 13 6 0 -2.163513 5.468030 3.437437 14 1 0 -1.730368 6.359590 3.028261 15 6 0 -1.810500 -3.042634 -0.883421 16 1 0 -0.908845 -3.485677 -1.262572 17 1 0 -3.188415 5.535030 3.749854 18 1 0 -2.335365 -3.601301 -0.131542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074867 0.000000 3 H 1.074423 1.825154 0.000000 4 C 3.765243 4.058441 3.389202 0.000000 5 H 3.864625 4.414440 3.403652 1.073606 0.000000 6 H 3.607726 3.743251 3.545125 1.074531 1.823802 7 C 4.369435 4.502382 3.816859 1.315191 2.091937 8 H 4.872369 5.118391 4.122406 2.091335 2.450742 9 H 4.737322 4.623553 4.308535 2.092242 3.054400 10 C 7.961663 7.995262 7.533872 4.323551 4.833914 11 H 7.921091 7.863727 7.632245 4.399095 5.024777 12 H 7.524531 7.696056 7.048971 3.781339 4.091250 13 C 8.747084 8.736135 8.231506 5.242819 5.773123 14 H 9.325065 9.202604 8.860516 5.967934 6.609998 15 C 1.309047 2.085315 2.088052 4.361578 4.236159 16 H 2.087878 2.444308 3.051717 5.053576 5.011740 17 H 9.024693 9.095615 8.398980 5.554388 5.953662 18 H 2.083471 3.046948 2.442078 4.519936 4.135184 6 7 8 9 10 6 H 0.000000 7 C 2.091878 0.000000 8 H 3.053650 1.073399 0.000000 9 H 2.450175 1.074570 1.823757 0.000000 10 C 4.658737 3.760734 3.904109 3.599619 0.000000 11 H 4.480848 4.003444 4.406456 3.688831 1.075316 12 H 4.249796 3.387090 3.435629 3.541348 1.074067 13 C 5.680707 4.419083 4.343733 4.142771 1.314499 14 H 6.296599 5.092583 5.103140 4.616767 2.090089 15 C 4.094445 5.228706 5.751820 5.703356 8.649247 16 H 4.586977 5.973906 6.606837 6.343098 9.235342 17 H 6.157951 4.657593 4.329554 4.536777 2.088436 18 H 4.411941 5.464128 5.858896 6.105959 8.825074 11 12 13 14 15 11 H 0.000000 12 H 1.824489 0.000000 13 C 2.092226 2.091758 0.000000 14 H 2.449534 3.052784 1.072344 0.000000 15 C 8.564817 8.124066 9.551222 10.183787 0.000000 16 H 9.039140 8.762412 10.189854 10.771046 1.073789 17 H 3.052561 2.446349 1.073554 1.823869 9.845924 18 H 8.824034 8.185955 9.747815 10.467556 1.073739 16 17 18 16 H 0.000000 17 H 10.568539 0.000000 18 H 1.824159 9.963206 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.4743806 0.4629567 0.4557057 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 178.0991484402 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.803378868 A.U. after 10 cycles Convg = 0.8000D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002853557 0.007507190 -0.003849113 2 1 -0.000997244 -0.000111815 0.000333681 3 1 0.001434384 0.000309470 -0.000027375 4 6 0.001427268 0.000313167 0.000735361 5 1 -0.000682703 -0.001213384 -0.001959812 6 1 -0.000344314 0.000575702 0.001767716 7 6 -0.000008759 0.000141789 -0.001541179 8 1 0.000585168 0.001333198 0.001931677 9 1 -0.001223062 -0.001239920 -0.000791421 10 6 0.001531384 -0.000904219 0.001053936 11 1 -0.001644575 -0.000553694 -0.001233072 12 1 0.000748669 0.000603922 -0.000092946 13 6 -0.000012142 0.000061946 0.002227247 14 1 0.000195112 0.001066447 -0.000056687 15 6 0.002547066 -0.006838995 0.003658227 16 1 0.000000773 -0.000061229 0.000259525 17 1 -0.000752138 -0.000026876 -0.001944328 18 1 0.000048670 -0.000962700 -0.000471436 ------------------------------------------------------------------- Cartesian Forces: Max 0.007507190 RMS 0.001898433 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008943027 RMS 0.001119476 Search for a local minimum. Step number 30 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 29 28 30 DE= -2.18D-04 DEPred=-6.81D-04 R= 3.21D-01 Trust test= 3.21D-01 RLast= 4.10D-01 DXMaxT set to 7.50D-01 ITU= 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00180 0.00237 0.00257 0.00570 0.01908 Eigenvalues --- 0.02037 0.02315 0.02359 0.02586 0.02890 Eigenvalues --- 0.03522 0.03988 0.05250 0.05395 0.05859 Eigenvalues --- 0.06401 0.06680 0.07216 0.07739 0.07946 Eigenvalues --- 0.09330 0.09968 0.10175 0.11806 0.14101 Eigenvalues --- 0.14370 0.16053 0.16175 0.17415 0.19921 Eigenvalues --- 0.21163 0.21481 0.28511 0.36585 0.36886 Eigenvalues --- 0.37227 0.37228 0.37231 0.37231 0.37267 Eigenvalues --- 0.37575 0.38447 0.42651 0.49770 0.59573 Eigenvalues --- 0.66657 0.72491 0.78094 RFO step: Lambda=-6.28338968D-04 EMin= 1.79582194D-03 Quartic linear search produced a step of -0.39566. Iteration 1 RMS(Cart)= 0.09995837 RMS(Int)= 0.00174138 Iteration 2 RMS(Cart)= 0.00335117 RMS(Int)= 0.00011260 Iteration 3 RMS(Cart)= 0.00000391 RMS(Int)= 0.00011258 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03120 -0.00078 -0.00224 0.00152 -0.00072 2.03048 R2 2.03037 -0.00109 -0.00250 0.00201 -0.00049 2.02987 R3 7.11528 0.00016 -0.09251 0.22907 0.13656 7.25184 R4 2.47374 0.00894 0.01132 -0.01264 -0.00132 2.47242 R5 2.02882 0.00000 0.00063 -0.00202 -0.00140 2.02742 R6 2.03057 -0.00096 -0.00188 0.00088 -0.00100 2.02957 R7 2.48535 0.00080 0.00163 -0.00292 -0.00129 2.48406 R8 2.02843 0.00019 0.00094 -0.00220 -0.00126 2.02717 R9 2.03064 -0.00100 -0.00193 0.00105 -0.00088 2.02976 R10 7.10676 0.00017 -0.09186 0.22734 0.13548 7.24224 R11 2.03205 -0.00124 -0.00289 0.00208 -0.00081 2.03124 R12 2.02969 -0.00084 -0.00211 0.00201 -0.00010 2.02959 R13 2.48404 0.00120 0.00139 0.00166 0.00305 2.48709 R14 2.02644 0.00099 0.00260 -0.00314 -0.00054 2.02590 R15 2.02872 0.00015 0.00021 -0.00373 -0.00352 2.02521 R16 2.02917 -0.00007 0.00044 -0.00163 -0.00119 2.02797 R17 2.02907 0.00015 0.00024 -0.00357 -0.00333 2.02574 A1 2.02890 -0.00039 -0.00361 0.00015 -0.00355 2.02534 A2 1.71193 -0.00015 -0.00411 0.00330 -0.00077 1.71116 A3 2.12443 0.00027 0.00200 -0.00085 0.00134 2.12577 A4 1.07561 -0.00055 0.01427 -0.04433 -0.03016 1.04545 A5 2.12986 0.00012 0.00152 0.00070 0.00215 2.13201 A6 1.89419 0.00027 -0.01673 0.03390 0.01718 1.91137 A7 1.52200 -0.00071 0.00261 -0.01434 -0.01167 1.51033 A8 1.28052 0.00019 0.00749 -0.02255 -0.01513 1.26539 A9 1.89822 0.00021 -0.01898 0.04022 0.02119 1.91941 A10 2.02824 -0.00027 -0.00306 0.00324 0.00010 2.02834 A11 2.12820 0.00001 0.00022 0.00017 0.00054 2.12874 A12 2.12673 0.00026 0.00278 -0.00344 -0.00063 2.12610 A13 2.12745 0.00008 0.00070 -0.00066 0.00020 2.12765 A14 2.12731 0.00018 0.00226 -0.00259 -0.00030 2.12701 A15 1.85991 0.00019 -0.01819 0.03811 0.01987 1.87978 A16 2.02841 -0.00027 -0.00302 0.00323 0.00012 2.02853 A17 1.56420 -0.00073 0.00190 -0.01318 -0.01123 1.55298 A18 1.27700 0.00023 0.00783 -0.02392 -0.01615 1.26085 A19 1.66095 -0.00063 -0.00483 0.00269 -0.00202 1.65893 A20 1.07765 -0.00024 0.01340 -0.04225 -0.02900 1.04866 A21 1.94971 0.00017 -0.01884 0.03930 0.02047 1.97017 A22 2.02759 -0.00028 -0.00295 -0.00186 -0.00489 2.02270 A23 2.12726 0.00003 0.00024 0.00166 0.00222 2.12948 A24 2.12829 0.00026 0.00261 0.00013 0.00271 2.13100 A25 2.12792 0.00005 -0.00051 0.00100 0.00053 2.12845 A26 2.12326 0.00058 0.00351 -0.00311 0.00044 2.12370 A27 2.03172 -0.00061 -0.00292 0.00217 -0.00071 2.03100 A28 2.13050 -0.00023 -0.00250 0.00299 0.00005 2.13055 A29 2.12288 0.00088 0.00512 -0.00677 -0.00208 2.12079 A30 2.02978 -0.00065 -0.00261 0.00416 0.00112 2.03090 D1 -3.05573 -0.00025 -0.00344 0.00597 0.00256 -3.05317 D2 -0.98874 -0.00032 -0.00914 0.01958 0.01058 -0.97816 D3 1.08296 -0.00004 -0.00177 0.00465 0.00301 1.08598 D4 1.21113 0.00006 -0.00011 0.00309 0.00290 1.21403 D5 -3.00507 -0.00001 -0.00582 0.01670 0.01092 -2.99415 D6 -0.93336 0.00027 0.00155 0.00177 0.00335 -0.93001 D7 -0.83175 0.00010 -0.01001 0.02151 0.01133 -0.82042 D8 1.23523 0.00003 -0.01571 0.03512 0.01935 1.25458 D9 -2.97625 0.00032 -0.00834 0.02019 0.01179 -2.96446 D10 -0.00436 0.00005 -0.01058 0.00618 -0.00435 -0.00871 D11 3.12869 0.00039 -0.00885 0.06122 0.05242 -3.10208 D12 3.13713 0.00036 -0.00096 0.00913 0.00813 -3.13792 D13 -0.01300 0.00070 0.00077 0.06417 0.06490 0.05190 D14 -1.96666 -0.00014 0.00684 -0.02504 -0.01820 -1.98486 D15 1.16639 0.00020 0.00857 0.03000 0.03856 1.20496 D16 1.66799 0.00079 0.02625 0.08076 0.10698 1.77496 D17 -1.46730 0.00046 0.01555 0.08322 0.09878 -1.36852 D18 -2.86647 0.00004 0.01654 0.09017 0.10667 -2.75980 D19 -0.05440 0.00154 0.03571 0.07126 0.10695 0.05255 D20 3.09350 0.00121 0.02501 0.07373 0.09875 -3.09093 D21 1.69433 0.00079 0.02599 0.08068 0.10665 1.80097 D22 3.09343 0.00120 0.02474 0.07599 0.10075 -3.08901 D23 -0.04185 0.00087 0.01404 0.07845 0.09255 0.05069 D24 -1.44103 0.00045 0.01502 0.08540 0.10044 -1.34058 D25 1.06927 0.00023 -0.00010 -0.00116 -0.00108 1.06819 D26 -0.97299 0.00017 0.00290 -0.00482 -0.00190 -0.97489 D27 -2.99106 -0.00002 -0.00955 0.01871 0.00910 -2.98196 D28 -3.06162 0.00010 -0.00190 0.00067 -0.00119 -3.06280 D29 1.17931 0.00003 0.00109 -0.00299 -0.00201 1.17730 D30 -0.83876 -0.00016 -0.01135 0.02054 0.00899 -0.82977 D31 -1.00877 0.00003 -0.00692 0.01259 0.00584 -1.00293 D32 -3.05104 -0.00003 -0.00393 0.00893 0.00501 -3.04602 D33 1.21408 -0.00022 -0.01638 0.03246 0.01602 1.23010 D34 -1.92198 0.00001 0.01451 -0.02678 -0.01226 -1.93424 D35 1.24626 -0.00097 -0.00124 -0.02920 -0.03042 1.21584 D36 0.01900 -0.00069 -0.00673 0.01027 0.00358 0.02258 D37 -3.09595 -0.00167 -0.02247 0.00785 -0.01458 -3.11053 D38 -3.13283 0.00016 0.00814 0.00334 0.01142 -3.12141 D39 0.03541 -0.00082 -0.00760 0.00092 -0.00675 0.02867 Item Value Threshold Converged? Maximum Force 0.008943 0.000450 NO RMS Force 0.001119 0.000300 NO Maximum Displacement 0.270616 0.001800 NO RMS Displacement 0.100613 0.001200 NO Predicted change in Energy=-5.366817D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.177172 -1.917847 -1.354381 2 1 0 -1.618515 -1.330817 -2.059939 3 1 0 -3.088810 -1.479364 -0.993168 4 6 0 -2.093841 0.550436 1.582812 5 1 0 -2.578374 -0.216152 2.156061 6 1 0 -1.077458 0.356688 1.294870 7 6 0 -2.707856 1.664309 1.250845 8 1 0 -3.706572 1.880207 1.577504 9 1 0 -2.237006 2.410584 0.638412 10 6 0 -1.424940 4.436575 3.565187 11 1 0 -0.401319 4.359897 3.246279 12 1 0 -1.853831 3.545245 3.983621 13 6 0 -2.109020 5.555213 3.451874 14 1 0 -1.684321 6.438380 3.017184 15 6 0 -1.761277 -3.091015 -0.951291 16 1 0 -0.848565 -3.526379 -1.310571 17 1 0 -3.120492 5.633817 3.797231 18 1 0 -2.339620 -3.688454 -0.274746 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074484 0.000000 3 H 1.074163 1.822590 0.000000 4 C 3.837508 4.127309 3.427204 0.000000 5 H 3.921725 4.465250 3.431310 1.072867 0.000000 6 H 3.660794 3.794095 3.556929 1.074003 1.822785 7 C 4.461016 4.595512 3.881160 1.314508 2.091008 8 H 5.035894 5.282201 4.275126 2.090268 2.449955 9 H 4.765513 4.654213 4.303408 2.091061 3.052791 10 C 8.071349 8.058680 7.651497 4.413538 4.996391 11 H 7.983094 7.875388 7.700161 4.488178 5.183471 12 H 7.644880 7.768910 7.179157 3.845825 4.244178 13 C 8.885457 8.833916 8.378763 5.342417 5.933640 14 H 9.443517 9.281268 8.985889 6.073963 6.769318 15 C 1.308347 2.085133 2.088424 4.448869 4.311394 16 H 2.086741 2.444355 3.051182 5.151970 5.095819 17 H 9.190026 9.223258 8.575912 5.639009 6.099956 18 H 2.080156 3.043906 2.440798 4.634557 4.245316 6 7 8 9 10 6 H 0.000000 7 C 2.090456 0.000000 8 H 3.051758 1.072731 0.000000 9 H 2.448259 1.074104 1.822860 0.000000 10 C 4.681940 3.832429 3.961281 3.651042 0.000000 11 H 4.504535 4.070388 4.456273 3.737718 1.074886 12 H 4.242527 3.425689 3.463293 3.553126 1.074013 13 C 5.722014 4.510240 4.423924 4.221450 1.316114 14 H 6.349931 5.192238 5.190292 4.710326 2.091605 15 C 4.171271 5.325272 5.906947 5.746395 8.785005 16 H 4.681765 6.079560 6.763161 6.401080 9.354884 17 H 6.187397 4.734062 4.400030 4.598687 2.088571 18 H 4.518841 5.578091 6.025726 6.167872 9.033152 11 12 13 14 15 11 H 0.000000 12 H 1.821296 0.000000 13 C 2.094586 2.094718 0.000000 14 H 2.453298 3.054990 1.072058 0.000000 15 C 8.659397 8.270542 9.709070 10.322989 0.000000 16 H 9.119115 8.890832 10.331744 10.896072 1.073157 17 H 3.052920 2.449755 1.071693 1.821643 10.025897 18 H 8.996143 8.408097 9.969266 10.668599 1.071974 16 17 18 16 H 0.000000 17 H 10.731285 0.000000 18 H 1.822758 10.202720 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.8247595 0.4472406 0.4422956 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 176.7717528173 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.803370768 A.U. after 10 cycles Convg = 0.3951D-08 -V/T = 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001810838 0.009730199 -0.002567408 2 1 -0.000051623 0.000378834 0.000906762 3 1 0.000307723 -0.000523501 -0.000814602 4 6 0.001535161 -0.000383329 0.000153380 5 1 0.000612011 0.000455476 0.002187346 6 1 -0.001340809 -0.001442277 -0.001911672 7 6 0.000094794 0.001008257 -0.000968753 8 1 -0.001496617 -0.000647589 -0.001810689 9 1 0.000392377 0.000926952 0.002465821 10 6 0.000409369 0.000388721 0.000398323 11 1 -0.001245093 0.000069531 -0.001054041 12 1 0.000261708 0.000798433 0.000245037 13 6 0.001871359 -0.002543619 0.000816138 14 1 0.000630682 0.001277459 0.000293444 15 6 0.000173533 -0.008917532 -0.000651212 16 1 0.000554837 -0.000128501 0.000400854 17 1 -0.001897056 0.000118528 -0.000833356 18 1 0.000998482 -0.000566043 0.002744629 ------------------------------------------------------------------- Cartesian Forces: Max 0.009730199 RMS 0.002139801 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.009936338 RMS 0.001267728 Search for a local minimum. Step number 31 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 27 29 28 31 30 DE= 8.10D-06 DEPred=-5.37D-04 R=-1.51D-02 Trust test=-1.51D-02 RLast= 3.83D-01 DXMaxT set to 3.75D-01 ITU= -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00218 0.00238 0.00266 0.01367 0.01986 Eigenvalues --- 0.02104 0.02258 0.02293 0.02586 0.02737 Eigenvalues --- 0.03274 0.03987 0.05221 0.05588 0.05935 Eigenvalues --- 0.06260 0.06519 0.07205 0.07766 0.07957 Eigenvalues --- 0.09290 0.10086 0.10474 0.11989 0.14094 Eigenvalues --- 0.14159 0.16050 0.16155 0.17389 0.19810 Eigenvalues --- 0.21057 0.21419 0.28510 0.35874 0.36714 Eigenvalues --- 0.37201 0.37227 0.37230 0.37231 0.37249 Eigenvalues --- 0.37312 0.38152 0.41894 0.49644 0.57209 Eigenvalues --- 0.59592 0.71609 0.78479 RFO step: Lambda=-5.10672464D-04 EMin= 2.17668962D-03 Quartic linear search produced a step of -0.50426. Iteration 1 RMS(Cart)= 0.04752215 RMS(Int)= 0.00065581 Iteration 2 RMS(Cart)= 0.00097671 RMS(Int)= 0.00003744 Iteration 3 RMS(Cart)= 0.00000031 RMS(Int)= 0.00003744 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03048 -0.00042 0.00037 -0.00409 -0.00372 2.02676 R2 2.02987 -0.00075 0.00025 -0.00456 -0.00432 2.02556 R3 7.25184 0.00000 -0.06886 0.06135 -0.00751 7.24433 R4 2.47242 0.00994 0.00067 0.02142 0.02209 2.49451 R5 2.02742 0.00057 0.00070 0.00152 0.00223 2.02965 R6 2.02957 -0.00050 0.00050 -0.00297 -0.00246 2.02711 R7 2.48406 0.00175 0.00065 0.00296 0.00361 2.48767 R8 2.02717 0.00071 0.00064 0.00220 0.00283 2.03000 R9 2.02976 -0.00059 0.00044 -0.00310 -0.00266 2.02711 R10 7.24224 0.00001 -0.06832 0.05983 -0.00849 7.23375 R11 2.03124 -0.00088 0.00041 -0.00582 -0.00541 2.02583 R12 2.02959 -0.00067 0.00005 -0.00369 -0.00364 2.02595 R13 2.48709 -0.00131 -0.00154 -0.00131 -0.00285 2.48424 R14 2.02590 0.00118 0.00027 0.00539 0.00566 2.03156 R15 2.02521 0.00153 0.00177 0.00281 0.00459 2.02979 R16 2.02797 0.00039 0.00060 0.00095 0.00155 2.02952 R17 2.02574 0.00151 0.00168 0.00227 0.00395 2.02969 A1 2.02534 -0.00021 0.00179 -0.00415 -0.00230 2.02304 A2 1.71116 -0.00037 0.00039 -0.00133 -0.00094 1.71021 A3 2.12577 0.00021 -0.00068 0.00576 0.00511 2.13088 A4 1.04545 0.00003 0.01521 -0.00827 0.00691 1.05236 A5 2.13201 0.00000 -0.00108 -0.00157 -0.00275 2.12926 A6 1.91137 0.00022 -0.00866 0.00871 0.00010 1.91147 A7 1.51033 0.00055 0.00588 -0.01218 -0.00631 1.50402 A8 1.26539 -0.00096 0.00763 -0.01230 -0.00469 1.26070 A9 1.91941 0.00019 -0.01068 0.00909 -0.00157 1.91784 A10 2.02834 -0.00021 -0.00005 -0.00493 -0.00493 2.02341 A11 2.12874 -0.00006 -0.00027 0.00010 -0.00022 2.12852 A12 2.12610 0.00028 0.00032 0.00483 0.00507 2.13117 A13 2.12765 0.00003 -0.00010 0.00171 0.00158 2.12923 A14 2.12701 0.00017 0.00015 0.00323 0.00331 2.13032 A15 1.87978 0.00018 -0.01002 0.00914 -0.00086 1.87892 A16 2.02853 -0.00019 -0.00006 -0.00497 -0.00496 2.02357 A17 1.55298 0.00055 0.00566 -0.01186 -0.00621 1.54676 A18 1.26085 -0.00089 0.00814 -0.01133 -0.00321 1.25764 A19 1.65893 -0.00028 0.00102 -0.00893 -0.00793 1.65100 A20 1.04866 -0.00007 0.01462 -0.01352 0.00106 1.04972 A21 1.97017 0.00017 -0.01032 0.00517 -0.00510 1.96507 A22 2.02270 0.00013 0.00246 -0.00151 0.00100 2.02370 A23 2.12948 -0.00020 -0.00112 -0.00009 -0.00123 2.12825 A24 2.13100 0.00007 -0.00137 0.00164 0.00014 2.13115 A25 2.12845 -0.00011 -0.00027 0.00006 -0.00027 2.12818 A26 2.12370 0.00048 -0.00022 0.00760 0.00731 2.13101 A27 2.03100 -0.00037 0.00036 -0.00742 -0.00713 2.02387 A28 2.13055 -0.00034 -0.00003 -0.00516 -0.00516 2.12539 A29 2.12079 0.00125 0.00105 0.01033 0.01142 2.13221 A30 2.03090 -0.00084 -0.00056 -0.00484 -0.00537 2.02553 D1 -3.05317 0.00009 -0.00129 0.00365 0.00239 -3.05078 D2 -0.97816 -0.00012 -0.00533 0.00613 0.00075 -0.97742 D3 1.08598 -0.00009 -0.00152 0.00686 0.00533 1.09131 D4 1.21403 0.00013 -0.00146 0.00671 0.00533 1.21936 D5 -2.99415 -0.00008 -0.00551 0.00919 0.00369 -2.99046 D6 -0.93001 -0.00005 -0.00169 0.00992 0.00828 -0.92173 D7 -0.82042 0.00023 -0.00571 0.01352 0.00781 -0.81262 D8 1.25458 0.00002 -0.00976 0.01600 0.00616 1.26075 D9 -2.96446 0.00005 -0.00594 0.01672 0.01075 -2.95371 D10 -0.00871 0.00024 0.00219 -0.00270 -0.00052 -0.00922 D11 -3.10208 -0.00143 -0.02643 -0.01098 -0.03742 -3.13950 D12 -3.13792 0.00026 -0.00410 -0.00650 -0.01061 3.13466 D13 0.05190 -0.00141 -0.03272 -0.01478 -0.04751 0.00439 D14 -1.98486 0.00042 0.00918 -0.01186 -0.00267 -1.98753 D15 1.20496 -0.00125 -0.01945 -0.02014 -0.03957 1.16539 D16 1.77496 -0.00054 -0.05395 0.00711 -0.04683 1.72813 D17 -1.36852 -0.00065 -0.04981 -0.00836 -0.05818 -1.42669 D18 -2.75980 0.00028 -0.05379 -0.00074 -0.05454 -2.81434 D19 0.05255 -0.00133 -0.05393 0.01624 -0.03768 0.01487 D20 -3.09093 -0.00144 -0.04980 0.00077 -0.04902 -3.13996 D21 1.80097 -0.00051 -0.05378 0.00839 -0.04539 1.75559 D22 -3.08901 -0.00152 -0.05080 -0.00124 -0.05204 -3.14105 D23 0.05069 -0.00163 -0.04667 -0.01671 -0.06338 -0.01268 D24 -1.34058 -0.00069 -0.05065 -0.00908 -0.05974 -1.40033 D25 1.06819 0.00014 0.00054 0.00870 0.00922 1.07741 D26 -0.97489 -0.00020 0.00096 0.00247 0.00349 -0.97141 D27 -2.98196 -0.00018 -0.00459 0.00548 0.00088 -2.98108 D28 -3.06280 0.00041 0.00060 0.00786 0.00846 -3.05434 D29 1.17730 0.00007 0.00101 0.00163 0.00273 1.18002 D30 -0.82977 0.00008 -0.00454 0.00464 0.00012 -0.82965 D31 -1.00293 0.00017 -0.00294 0.00913 0.00612 -0.99681 D32 -3.04602 -0.00017 -0.00253 0.00290 0.00038 -3.04564 D33 1.23010 -0.00016 -0.00808 0.00592 -0.00223 1.22788 D34 -1.93424 -0.00034 0.00618 -0.01643 -0.01023 -1.94447 D35 1.21584 -0.00064 0.01534 -0.05133 -0.03597 1.17987 D36 0.02258 -0.00073 -0.00181 -0.02441 -0.02623 -0.00365 D37 -3.11053 -0.00102 0.00735 -0.05931 -0.05197 3.12069 D38 -3.12141 -0.00036 -0.00576 -0.00318 -0.00894 -3.13035 D39 0.02867 -0.00065 0.00340 -0.03808 -0.03468 -0.00602 Item Value Threshold Converged? Maximum Force 0.009936 0.000450 NO RMS Force 0.001268 0.000300 NO Maximum Displacement 0.124405 0.001800 NO RMS Displacement 0.047409 0.001200 NO Predicted change in Energy=-5.019827D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.206308 -1.927725 -1.350740 2 1 0 -1.658741 -1.354819 -2.073399 3 1 0 -3.107358 -1.478908 -0.982504 4 6 0 -2.035242 0.571655 1.550951 5 1 0 -2.512542 -0.189257 2.139825 6 1 0 -1.030310 0.362407 1.239487 7 6 0 -2.652933 1.685818 1.219202 8 1 0 -3.659196 1.893753 1.532524 9 1 0 -2.178337 2.446199 0.629913 10 6 0 -1.443938 4.434599 3.593147 11 1 0 -0.419609 4.371227 3.283357 12 1 0 -1.870161 3.535026 3.991241 13 6 0 -2.138549 5.544541 3.475983 14 1 0 -1.711300 6.442267 3.066973 15 6 0 -1.795297 -3.112118 -0.937484 16 1 0 -0.895131 -3.561267 -1.313503 17 1 0 -3.170386 5.605639 3.768072 18 1 0 -2.343654 -3.687716 -0.215263 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072514 0.000000 3 H 1.071879 1.817674 0.000000 4 C 3.833533 4.121768 3.431128 0.000000 5 H 3.911533 4.454073 3.430153 1.074046 0.000000 6 H 3.651979 3.784046 3.555533 1.072699 1.819877 7 C 4.456654 4.590764 3.881946 1.316419 2.093600 8 H 5.002778 5.249545 4.243199 2.094161 2.454090 9 H 4.801560 4.693146 4.343896 2.093491 3.055676 10 C 8.093354 8.103903 7.659838 4.409370 4.963275 11 H 8.021467 7.938380 7.723059 4.477527 5.146459 12 H 7.647967 7.793276 7.169961 3.842374 4.208406 13 C 8.895876 8.867189 8.375294 5.333481 5.899291 14 H 9.477235 9.339204 9.005124 6.071849 6.743790 15 C 1.320036 2.096914 2.095448 4.451973 4.304345 16 H 2.095002 2.455392 3.056097 5.156161 5.090378 17 H 9.158780 9.211723 8.530109 5.616509 6.055144 18 H 2.098985 3.060095 2.459824 4.621349 4.220684 6 7 8 9 10 6 H 0.000000 7 C 2.093975 0.000000 8 H 3.056457 1.074231 0.000000 9 H 2.455959 1.072699 1.820122 0.000000 10 C 4.721604 3.827934 3.950877 3.643327 0.000000 11 H 4.541034 4.057079 4.438266 3.720164 1.072024 12 H 4.282874 3.422938 3.455389 3.546695 1.072089 13 C 5.751923 4.499711 4.406547 4.207306 1.314604 14 H 6.384994 5.188906 5.180522 4.703822 2.092623 15 C 4.170939 5.329823 5.885049 5.787775 8.809257 16 H 4.683081 6.085751 6.745159 6.443069 9.397355 17 H 6.202028 4.704200 4.360586 4.562265 2.093455 18 H 4.499407 5.570296 5.994848 6.194075 9.015845 11 12 13 14 15 11 H 0.000000 12 H 1.817809 0.000000 13 C 2.090102 2.091811 0.000000 14 H 2.450407 3.054759 1.075054 0.000000 15 C 8.701061 8.275413 9.722873 10.359971 0.000000 16 H 9.180506 8.913382 10.363446 10.951045 1.073976 17 H 3.053767 2.455163 1.074121 1.822201 10.001620 18 H 8.993822 8.371790 9.944945 10.667216 1.074063 16 17 18 16 H 0.000000 17 H 10.725267 0.000000 18 H 1.822180 10.144796 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.2367324 0.4465412 0.4406693 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 176.6280648117 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.803730742 A.U. after 10 cycles Convg = 0.7292D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001439224 -0.006489823 0.002640528 2 1 0.000892541 -0.000179542 -0.000619176 3 1 -0.000563627 0.000468603 0.000907045 4 6 -0.001595349 0.000320682 -0.000671036 5 1 0.000069995 0.000467755 0.000191675 6 1 0.000416439 0.000174086 -0.000278864 7 6 0.000244098 -0.000777069 0.001405867 8 1 0.000239388 -0.000485275 -0.000281952 9 1 0.000415078 0.000211835 -0.000255076 10 6 -0.000765013 -0.000177563 -0.000211993 11 1 0.001393899 0.000384870 0.000177067 12 1 -0.000490108 -0.000650436 0.000136558 13 6 -0.000534681 0.001472740 -0.001721988 14 1 -0.000114168 -0.000730163 0.000633979 15 6 -0.001555657 0.005108337 -0.003156246 16 1 0.000149017 0.000292962 0.000373148 17 1 0.000545535 -0.000183690 0.000856531 18 1 -0.000186610 0.000771691 -0.000126068 ------------------------------------------------------------------- Cartesian Forces: Max 0.006489823 RMS 0.001433322 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.006945501 RMS 0.000844234 Search for a local minimum. Step number 32 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 29 28 31 30 32 DE= -3.52D-04 DEPred=-5.02D-04 R= 7.01D-01 SS= 1.41D+00 RLast= 2.78D-01 DXNew= 6.3067D-01 8.3349D-01 Trust test= 7.01D-01 RLast= 2.78D-01 DXMaxT set to 6.31D-01 ITU= 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00143 0.00237 0.00264 0.01439 0.02109 Eigenvalues --- 0.02151 0.02277 0.02350 0.02580 0.02883 Eigenvalues --- 0.03616 0.03947 0.05244 0.05543 0.05958 Eigenvalues --- 0.06303 0.06610 0.07236 0.07770 0.07930 Eigenvalues --- 0.09305 0.10045 0.10406 0.11958 0.13901 Eigenvalues --- 0.14201 0.16071 0.16226 0.17424 0.19857 Eigenvalues --- 0.21065 0.21392 0.28511 0.36634 0.36902 Eigenvalues --- 0.37227 0.37228 0.37231 0.37231 0.37278 Eigenvalues --- 0.37704 0.38544 0.42794 0.50477 0.59567 Eigenvalues --- 0.68565 0.73670 0.80968 RFO step: Lambda=-1.40592102D-04 EMin= 1.43303038D-03 Quartic linear search produced a step of -0.22265. Iteration 1 RMS(Cart)= 0.05691682 RMS(Int)= 0.00018182 Iteration 2 RMS(Cart)= 0.00026129 RMS(Int)= 0.00005269 Iteration 3 RMS(Cart)= 0.00000006 RMS(Int)= 0.00005269 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02676 0.00078 0.00099 0.00114 0.00213 2.02889 R2 2.02556 0.00098 0.00107 0.00160 0.00267 2.02823 R3 7.24433 0.00000 -0.02873 0.13955 0.11081 7.35514 R4 2.49451 -0.00695 -0.00462 -0.00368 -0.00830 2.48620 R5 2.02965 -0.00026 -0.00018 -0.00039 -0.00058 2.02907 R6 2.02711 0.00044 0.00077 0.00034 0.00111 2.02822 R7 2.48767 -0.00142 -0.00052 -0.00075 -0.00126 2.48641 R8 2.03000 -0.00040 -0.00035 -0.00056 -0.00091 2.02909 R9 2.02711 0.00047 0.00079 0.00033 0.00112 2.02823 R10 7.23375 0.00001 -0.02827 0.13848 0.11020 7.34395 R11 2.02583 0.00126 0.00139 0.00180 0.00319 2.02902 R12 2.02595 0.00079 0.00083 0.00132 0.00215 2.02810 R13 2.48424 0.00055 -0.00004 0.00200 0.00196 2.48620 R14 2.03156 -0.00090 -0.00114 -0.00102 -0.00216 2.02940 R15 2.02979 -0.00030 -0.00024 -0.00065 -0.00089 2.02890 R16 2.02952 -0.00013 -0.00008 -0.00025 -0.00033 2.02919 R17 2.02969 -0.00040 -0.00014 -0.00071 -0.00085 2.02884 A1 2.02304 0.00035 0.00130 0.00131 0.00252 2.02556 A2 1.71021 0.00023 0.00038 0.00087 0.00131 1.71153 A3 2.13088 -0.00050 -0.00144 -0.00274 -0.00424 2.12664 A4 1.05236 -0.00048 0.00518 -0.03119 -0.02596 1.02641 A5 2.12926 0.00015 0.00013 0.00142 0.00167 2.13093 A6 1.91147 0.00030 -0.00385 0.02073 0.01685 1.92832 A7 1.50402 0.00013 0.00400 -0.00754 -0.00357 1.50045 A8 1.26070 -0.00010 0.00441 -0.01632 -0.01185 1.24885 A9 1.91784 0.00021 -0.00437 0.02628 0.02191 1.93975 A10 2.02341 0.00018 0.00107 0.00070 0.00179 2.02520 A11 2.12852 -0.00009 -0.00007 0.00003 -0.00010 2.12842 A12 2.13117 -0.00008 -0.00099 -0.00069 -0.00162 2.12955 A13 2.12923 -0.00016 -0.00040 -0.00042 -0.00087 2.12835 A14 2.13032 -0.00002 -0.00067 -0.00019 -0.00080 2.12952 A15 1.87892 0.00020 -0.00423 0.02508 0.02084 1.89977 A16 2.02357 0.00018 0.00108 0.00065 0.00174 2.02530 A17 1.54676 0.00015 0.00388 -0.00664 -0.00277 1.54399 A18 1.25764 -0.00012 0.00431 -0.01665 -0.01229 1.24535 A19 1.65100 0.00027 0.00221 0.00247 0.00461 1.65561 A20 1.04972 -0.00027 0.00622 -0.02936 -0.02304 1.02668 A21 1.96507 0.00042 -0.00342 0.02447 0.02096 1.98604 A22 2.02370 0.00016 0.00087 0.00058 0.00147 2.02517 A23 2.12825 -0.00022 -0.00022 -0.00083 -0.00122 2.12704 A24 2.13115 0.00006 -0.00064 0.00025 -0.00020 2.13095 A25 2.12818 0.00007 -0.00006 0.00017 0.00006 2.12824 A26 2.13101 -0.00046 -0.00173 -0.00097 -0.00275 2.12826 A27 2.02387 0.00040 0.00175 0.00106 0.00275 2.02663 A28 2.12539 0.00041 0.00114 0.00181 0.00295 2.12834 A29 2.13221 -0.00089 -0.00208 -0.00238 -0.00446 2.12775 A30 2.02553 0.00049 0.00095 0.00062 0.00156 2.02709 D1 -3.05078 0.00017 -0.00110 0.01127 0.01019 -3.04059 D2 -0.97742 0.00033 -0.00252 0.01918 0.01667 -0.96074 D3 1.09131 0.00019 -0.00186 0.01014 0.00825 1.09956 D4 1.21936 -0.00016 -0.00183 0.00667 0.00480 1.22416 D5 -2.99046 0.00000 -0.00325 0.01458 0.01128 -2.97918 D6 -0.92173 -0.00015 -0.00259 0.00554 0.00286 -0.91887 D7 -0.81262 -0.00014 -0.00426 0.01808 0.01390 -0.79872 D8 1.26075 0.00003 -0.00568 0.02599 0.02038 1.28113 D9 -2.95371 -0.00012 -0.00502 0.01695 0.01196 -2.94175 D10 -0.00922 0.00030 0.00108 0.00271 0.00377 -0.00546 D11 -3.13950 -0.00006 -0.00334 -0.00300 -0.00636 3.13733 D12 3.13466 0.00046 0.00055 0.01186 0.01242 -3.13610 D13 0.00439 0.00010 -0.00387 0.00615 0.00229 0.00668 D14 -1.98753 0.00006 0.00465 -0.01400 -0.00935 -1.99688 D15 1.16539 -0.00029 0.00022 -0.01971 -0.01948 1.14591 D16 1.72813 -0.00009 -0.01339 0.01506 0.00168 1.72981 D17 -1.42669 0.00014 -0.00904 0.01833 0.00929 -1.41741 D18 -2.81434 0.00017 -0.01161 0.02381 0.01223 -2.80211 D19 0.01487 -0.00036 -0.01542 0.00665 -0.00877 0.00609 D20 -3.13996 -0.00014 -0.01107 0.00992 -0.00117 -3.14112 D21 1.75559 -0.00010 -0.01364 0.01540 0.00177 1.75736 D22 -3.14105 -0.00011 -0.01085 0.01031 -0.00055 -3.14159 D23 -0.01268 0.00011 -0.00649 0.01358 0.00706 -0.00562 D24 -1.40033 0.00014 -0.00906 0.01906 0.01000 -1.39033 D25 1.07741 0.00002 -0.00181 0.00739 0.00549 1.08290 D26 -0.97141 -0.00007 -0.00035 0.00213 0.00169 -0.96971 D27 -2.98108 0.00009 -0.00222 0.01816 0.01600 -2.96508 D28 -3.05434 -0.00006 -0.00162 0.00904 0.00739 -3.04695 D29 1.18002 -0.00015 -0.00016 0.00378 0.00360 1.18362 D30 -0.82965 0.00001 -0.00203 0.01981 0.01791 -0.81174 D31 -0.99681 0.00010 -0.00266 0.01555 0.01285 -0.98397 D32 -3.04564 0.00001 -0.00120 0.01029 0.00906 -3.03658 D33 1.22788 0.00018 -0.00307 0.02632 0.02337 1.25124 D34 -1.94447 -0.00041 0.00501 -0.03480 -0.02981 -1.97428 D35 1.17987 0.00029 0.01478 -0.01547 -0.00071 1.17916 D36 -0.00365 0.00015 0.00504 -0.01169 -0.00666 -0.01031 D37 3.12069 0.00085 0.01482 0.00763 0.02244 -3.14006 D38 -3.13035 -0.00032 -0.00055 -0.01216 -0.01268 3.14015 D39 -0.00602 0.00039 0.00922 0.00716 0.01642 0.01040 Item Value Threshold Converged? Maximum Force 0.006946 0.000450 NO RMS Force 0.000844 0.000300 NO Maximum Displacement 0.150366 0.001800 NO RMS Displacement 0.056956 0.001200 NO Predicted change in Energy=-1.069637D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.190817 -1.991340 -1.386482 2 1 0 -1.630447 -1.425174 -2.106310 3 1 0 -3.082499 -1.526212 -1.011624 4 6 0 -2.051358 0.563904 1.546142 5 1 0 -2.529859 -0.197814 2.132433 6 1 0 -1.047232 0.354174 1.230411 7 6 0 -2.662731 1.684804 1.228327 8 1 0 -3.667338 1.893488 1.544798 9 1 0 -2.185549 2.446683 0.641992 10 6 0 -1.438757 4.501418 3.609821 11 1 0 -0.413837 4.448340 3.294267 12 1 0 -1.860765 3.592810 3.994728 13 6 0 -2.136620 5.613079 3.519809 14 1 0 -1.711422 6.521244 3.135449 15 6 0 -1.798782 -3.179830 -0.980632 16 1 0 -0.903570 -3.640837 -1.353613 17 1 0 -3.161109 5.667789 3.836281 18 1 0 -2.356300 -3.745206 -0.258015 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073644 0.000000 3 H 1.073294 1.821264 0.000000 4 C 3.892172 4.180192 3.460347 0.000000 5 H 3.964145 4.503587 3.457621 1.073739 0.000000 6 H 3.695585 3.826216 3.564391 1.073286 1.821131 7 C 4.535853 4.675188 3.937538 1.315750 2.092680 8 H 5.085706 5.337887 4.309487 2.092651 2.452085 9 H 4.879629 4.780437 4.395777 2.092929 3.055050 10 C 8.227062 8.236225 7.771226 4.487546 5.045390 11 H 8.156994 8.071217 7.833117 4.563580 5.235853 12 H 7.762028 7.902903 7.263647 3.899509 4.276057 13 C 9.049962 9.024768 8.508704 5.421881 5.987147 14 H 9.650998 9.519882 9.156397 6.175059 6.842633 15 C 1.315642 2.091484 2.093643 4.523707 4.372421 16 H 2.092589 2.450320 3.055541 5.235059 5.162532 17 H 9.320997 9.379096 8.675368 5.703151 6.140593 18 H 2.092097 3.053785 2.453411 4.681496 4.281162 6 7 8 9 10 6 H 0.000000 7 C 2.092944 0.000000 8 H 3.055043 1.073750 0.000000 9 H 2.453690 1.073291 1.821204 0.000000 10 C 4.797345 3.886250 4.004022 3.686142 0.000000 11 H 4.628486 4.118588 4.491457 3.765655 1.073710 12 H 4.334979 3.454940 3.486195 3.558080 1.073226 13 C 5.838167 4.578103 4.480973 4.279052 1.315639 14 H 6.488688 5.285192 5.269905 4.800435 2.092623 15 C 4.235886 5.412076 5.967232 5.868573 8.955638 16 H 4.760035 6.174424 6.831395 6.533285 9.550834 17 H 6.284388 4.786855 4.444380 4.640122 2.092415 18 H 4.553459 5.638095 6.063318 6.259286 9.154717 11 12 13 14 15 11 H 0.000000 12 H 1.821038 0.000000 13 C 2.091762 2.093593 0.000000 14 H 2.450690 3.055551 1.073913 0.000000 15 C 8.853351 8.403969 9.883489 10.538529 0.000000 16 H 9.342238 9.046912 10.531174 11.138770 1.073801 17 H 3.054233 2.453882 1.073650 1.822400 10.165577 18 H 9.139260 8.495755 10.094439 10.831965 1.073616 16 17 18 16 H 0.000000 17 H 10.894127 0.000000 18 H 1.822540 10.296381 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.3280654 0.4317851 0.4267516 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 175.5038571924 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.803846143 A.U. after 9 cycles Convg = 0.9645D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000514513 -0.000346327 0.000561046 2 1 -0.000058207 -0.000136570 -0.000233379 3 1 0.000127397 -0.000046188 0.000112297 4 6 -0.000378330 0.000155876 -0.000185878 5 1 0.000004130 0.000131894 0.000094930 6 1 -0.000019976 -0.000029048 -0.000183093 7 6 0.000081399 -0.000270343 0.000350989 8 1 -0.000011190 -0.000132133 -0.000082344 9 1 0.000138118 0.000064573 0.000110866 10 6 -0.000480237 0.000422588 -0.000538812 11 1 0.000040383 0.000153648 0.000138711 12 1 -0.000099896 0.000002186 -0.000253320 13 6 0.000779109 -0.000139011 0.000963247 14 1 -0.000099546 -0.000229396 -0.000297739 15 6 -0.000260239 0.000543898 -0.000361630 16 1 -0.000046642 0.000063544 -0.000013866 17 1 -0.000123425 -0.000179324 -0.000196797 18 1 -0.000107361 -0.000029868 0.000014773 ------------------------------------------------------------------- Cartesian Forces: Max 0.000963247 RMS 0.000287257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000789874 RMS 0.000168228 Search for a local minimum. Step number 33 out of a maximum of 96 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 29 31 30 32 33 DE= -1.15D-04 DEPred=-1.07D-04 R= 1.08D+00 SS= 1.41D+00 RLast= 1.83D-01 DXNew= 1.0607D+00 5.5030D-01 Trust test= 1.08D+00 RLast= 1.83D-01 DXMaxT set to 6.31D-01 ITU= 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00097 0.00237 0.00270 0.01423 0.02078 Eigenvalues --- 0.02240 0.02311 0.02524 0.02590 0.02958 Eigenvalues --- 0.03688 0.04010 0.05102 0.05410 0.05838 Eigenvalues --- 0.06154 0.06649 0.07254 0.07772 0.07955 Eigenvalues --- 0.09274 0.10211 0.10551 0.12139 0.13788 Eigenvalues --- 0.14176 0.16083 0.16215 0.17205 0.19650 Eigenvalues --- 0.20987 0.21345 0.28510 0.36596 0.36882 Eigenvalues --- 0.37226 0.37228 0.37231 0.37231 0.37280 Eigenvalues --- 0.37691 0.38621 0.42745 0.50652 0.59567 Eigenvalues --- 0.67308 0.72305 0.82076 En-DIIS/RFO-DIIS IScMMF= 0 using points: 33 32 RFO step: Lambda=-6.71511672D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.13940 -0.13940 Iteration 1 RMS(Cart)= 0.05864557 RMS(Int)= 0.00026058 Iteration 2 RMS(Cart)= 0.00041602 RMS(Int)= 0.00008399 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00008399 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02889 0.00005 0.00030 0.00018 0.00048 2.02937 R2 2.02823 -0.00009 0.00037 -0.00004 0.00033 2.02856 R3 7.35514 -0.00010 0.01545 0.09238 0.10783 7.46297 R4 2.48620 -0.00076 -0.00116 -0.00107 -0.00223 2.48398 R5 2.02907 -0.00004 -0.00008 -0.00024 -0.00032 2.02875 R6 2.02822 0.00004 0.00015 0.00011 0.00026 2.02848 R7 2.48641 -0.00041 -0.00018 -0.00068 -0.00085 2.48555 R8 2.02909 -0.00004 -0.00013 -0.00021 -0.00034 2.02876 R9 2.02823 0.00005 0.00016 0.00015 0.00030 2.02853 R10 7.34395 -0.00009 0.01536 0.09139 0.10675 7.45070 R11 2.02902 -0.00001 0.00044 -0.00011 0.00034 2.02935 R12 2.02810 -0.00005 0.00030 0.00007 0.00037 2.02848 R13 2.48620 -0.00079 0.00027 -0.00205 -0.00178 2.48442 R14 2.02940 -0.00013 -0.00030 -0.00034 -0.00064 2.02876 R15 2.02890 0.00005 -0.00012 0.00042 0.00030 2.02920 R16 2.02919 -0.00006 -0.00005 -0.00023 -0.00028 2.02891 R17 2.02884 0.00008 -0.00012 0.00035 0.00023 2.02907 A1 2.02556 0.00005 0.00035 0.00081 0.00111 2.02667 A2 1.71153 0.00010 0.00018 0.00525 0.00536 1.71689 A3 2.12664 -0.00007 -0.00059 0.00124 0.00044 2.12708 A4 1.02641 -0.00025 -0.00362 -0.01952 -0.02300 1.00340 A5 2.13093 0.00002 0.00023 -0.00197 -0.00150 2.12943 A6 1.92832 0.00028 0.00235 0.01861 0.02082 1.94914 A7 1.50045 0.00007 -0.00050 -0.00541 -0.00590 1.49455 A8 1.24885 -0.00016 -0.00165 -0.01264 -0.01422 1.23463 A9 1.93975 0.00012 0.00305 0.01830 0.02133 1.96108 A10 2.02520 0.00004 0.00025 0.00092 0.00106 2.02626 A11 2.12842 -0.00006 -0.00001 -0.00041 -0.00044 2.12798 A12 2.12955 0.00003 -0.00023 -0.00051 -0.00062 2.12893 A13 2.12835 -0.00006 -0.00012 -0.00031 -0.00045 2.12790 A14 2.12952 0.00001 -0.00011 -0.00068 -0.00067 2.12884 A15 1.89977 0.00010 0.00291 0.01731 0.02019 1.91996 A16 2.02530 0.00005 0.00024 0.00099 0.00113 2.02644 A17 1.54399 0.00007 -0.00039 -0.00502 -0.00540 1.53859 A18 1.24535 -0.00015 -0.00171 -0.01257 -0.01422 1.23113 A19 1.65561 0.00008 0.00064 0.00285 0.00342 1.65903 A20 1.02668 -0.00031 -0.00321 -0.02094 -0.02399 1.00270 A21 1.98604 0.00027 0.00292 0.01935 0.02211 2.00815 A22 2.02517 0.00004 0.00020 0.00100 0.00112 2.02628 A23 2.12704 -0.00009 -0.00017 0.00037 -0.00001 2.12702 A24 2.13095 0.00005 -0.00003 -0.00133 -0.00108 2.12987 A25 2.12824 -0.00001 0.00001 0.00112 0.00110 2.12934 A26 2.12826 -0.00011 -0.00038 -0.00027 -0.00069 2.12757 A27 2.02663 0.00012 0.00038 -0.00070 -0.00035 2.02627 A28 2.12834 -0.00003 0.00041 0.00046 0.00087 2.12921 A29 2.12775 -0.00003 -0.00062 0.00028 -0.00035 2.12741 A30 2.02709 0.00007 0.00022 -0.00074 -0.00052 2.02657 D1 -3.04059 -0.00003 0.00142 0.01529 0.01664 -3.02395 D2 -0.96074 0.00002 0.00232 0.02195 0.02429 -0.93645 D3 1.09956 -0.00001 0.00115 0.01495 0.01602 1.11558 D4 1.22416 -0.00007 0.00067 0.01490 0.01546 1.23962 D5 -2.97918 -0.00001 0.00157 0.02156 0.02312 -2.95606 D6 -0.91887 -0.00005 0.00040 0.01456 0.01484 -0.90403 D7 -0.79872 0.00008 0.00194 0.02873 0.03076 -0.76796 D8 1.28113 0.00013 0.00284 0.03538 0.03841 1.31954 D9 -2.94175 0.00010 0.00167 0.02839 0.03014 -2.91161 D10 -0.00546 0.00016 0.00053 0.00548 0.00600 0.00055 D11 3.13733 0.00020 -0.00089 0.00599 0.00510 -3.14076 D12 -3.13610 -0.00002 0.00173 -0.00455 -0.00278 -3.13888 D13 0.00668 0.00002 0.00032 -0.00404 -0.00368 0.00300 D14 -1.99688 -0.00016 -0.00130 -0.01831 -0.01966 -2.01653 D15 1.14591 -0.00012 -0.00272 -0.01780 -0.02056 1.12535 D16 1.72981 0.00003 0.00023 0.00462 0.00486 1.73468 D17 -1.41741 0.00004 0.00129 0.00482 0.00612 -1.41128 D18 -2.80211 0.00016 0.00170 0.01018 0.01191 -2.79020 D19 0.00609 -0.00011 -0.00122 -0.00092 -0.00216 0.00393 D20 -3.14112 -0.00010 -0.00016 -0.00072 -0.00090 3.14116 D21 1.75736 0.00002 0.00025 0.00464 0.00489 1.76224 D22 -3.14159 -0.00009 -0.00008 -0.00043 -0.00052 3.14107 D23 -0.00562 -0.00008 0.00098 -0.00023 0.00074 -0.00488 D24 -1.39033 0.00004 0.00139 0.00512 0.00653 -1.38380 D25 1.08290 0.00001 0.00076 0.01131 0.01201 1.09491 D26 -0.96971 -0.00005 0.00024 0.00733 0.00743 -0.96229 D27 -2.96508 0.00007 0.00223 0.02230 0.02463 -2.94045 D28 -3.04695 -0.00001 0.00103 0.01235 0.01332 -3.03363 D29 1.18362 -0.00007 0.00050 0.00837 0.00874 1.19236 D30 -0.81174 0.00005 0.00250 0.02334 0.02595 -0.78580 D31 -0.98397 0.00005 0.00179 0.01807 0.01989 -0.96408 D32 -3.03658 -0.00002 0.00126 0.01408 0.01531 -3.02128 D33 1.25124 0.00011 0.00326 0.02906 0.03251 1.28375 D34 -1.97428 0.00004 -0.00416 -0.00884 -0.01303 -1.98731 D35 1.17916 -0.00032 -0.00010 -0.02435 -0.02449 1.15467 D36 -0.01031 0.00032 -0.00093 0.01195 0.01102 0.00071 D37 -3.14006 -0.00004 0.00313 -0.00357 -0.00044 -3.14050 D38 3.14015 0.00026 -0.00177 0.00700 0.00528 -3.13776 D39 0.01040 -0.00009 0.00229 -0.00851 -0.00618 0.00422 Item Value Threshold Converged? Maximum Force 0.000790 0.000450 NO RMS Force 0.000168 0.000300 YES Maximum Displacement 0.179329 0.001800 NO RMS Displacement 0.058712 0.001200 NO Predicted change in Energy=-2.812953D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.166995 -2.050005 -1.419650 2 1 0 -1.590063 -1.496535 -2.136641 3 1 0 -3.048585 -1.564428 -1.046358 4 6 0 -2.059695 0.559845 1.542380 5 1 0 -2.538300 -0.204814 2.124431 6 1 0 -1.057900 0.349700 1.219140 7 6 0 -2.667653 1.686118 1.239224 8 1 0 -3.669799 1.895106 1.562623 9 1 0 -2.189725 2.451378 0.657626 10 6 0 -1.431880 4.570853 3.625932 11 1 0 -0.410066 4.534086 3.297631 12 1 0 -1.842213 3.650746 3.996428 13 6 0 -2.138500 5.678255 3.573181 14 1 0 -1.728666 6.597398 3.199314 15 6 0 -1.811691 -3.251260 -1.021450 16 1 0 -0.928580 -3.735734 -1.393114 17 1 0 -3.159958 5.715831 3.902237 18 1 0 -2.388721 -3.805217 -0.305151 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073898 0.000000 3 H 1.073468 1.822255 0.000000 4 C 3.949234 4.240808 3.491705 0.000000 5 H 4.012868 4.552410 3.487527 1.073569 0.000000 6 H 3.735223 3.866918 3.572002 1.073423 1.821708 7 C 4.612904 4.763082 3.991872 1.315298 2.091877 8 H 5.168779 5.432595 4.377336 2.091833 2.450629 9 H 4.957625 4.873761 4.446111 2.092270 3.054240 10 C 8.356677 8.369317 7.879448 4.563280 5.126954 11 H 8.287931 8.203176 7.938759 4.647233 5.325688 12 H 7.870067 8.010782 7.354119 3.952635 4.342148 13 C 9.200825 9.185884 8.638567 5.507130 6.072002 14 H 9.813488 9.695534 9.294263 6.269534 6.934044 15 C 1.314464 2.090892 2.091872 4.599918 4.439072 16 H 2.091903 2.450389 3.054379 5.324335 5.237530 17 H 9.466609 9.536816 8.803589 5.776132 6.212978 18 H 2.090942 3.053232 2.450703 4.751357 4.346050 6 7 8 9 10 6 H 0.000000 7 C 2.092301 0.000000 8 H 3.054223 1.073573 0.000000 9 H 2.452219 1.073450 1.821833 0.000000 10 C 4.873462 3.942741 4.052794 3.725230 0.000000 11 H 4.716874 4.176681 4.538758 3.804534 1.073888 12 H 4.384676 3.484723 3.513651 3.564666 1.073424 13 C 5.924753 4.654516 4.549663 4.349231 1.314699 14 H 6.588228 5.370691 5.343997 4.884898 2.092121 15 C 4.307593 5.497364 6.051040 5.956701 9.106473 16 H 4.850914 6.272962 6.925101 6.639005 9.718205 17 H 6.357124 4.855162 4.509066 4.703776 2.091309 18 H 4.621459 5.711187 6.133794 6.333366 9.302016 11 12 13 14 15 11 H 0.000000 12 H 1.821991 0.000000 13 C 2.091061 2.092300 0.000000 14 H 2.450638 3.054676 1.073576 0.000000 15 C 9.012803 8.533330 10.047570 10.715307 0.000000 16 H 9.521653 9.189232 10.712198 11.335967 1.073655 17 H 3.053519 2.451510 1.073809 1.822048 10.318394 18 H 9.297263 8.625175 10.248918 10.996879 1.073739 16 17 18 16 H 0.000000 17 H 11.061279 0.000000 18 H 1.822224 10.437782 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.4740007 0.4177263 0.4134931 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.4167177931 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.803879688 A.U. after 9 cycles Convg = 0.8098D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000325257 0.000795376 -0.000417623 2 1 -0.000048312 -0.000055576 0.000133461 3 1 0.000320856 0.000178243 0.000126646 4 6 0.000028375 -0.000167889 -0.000085295 5 1 0.000015098 -0.000048873 0.000101842 6 1 -0.000088778 -0.000109135 -0.000096134 7 6 0.000007293 0.000179955 0.000081839 8 1 -0.000111425 0.000017390 -0.000053110 9 1 -0.000012266 0.000058305 0.000145891 10 6 0.000387750 -0.000464207 0.000081921 11 1 -0.000151041 0.000002096 -0.000009565 12 1 0.000071196 -0.000004388 -0.000327349 13 6 -0.000512676 0.000437077 0.000049761 14 1 0.000183364 0.000066292 0.000018214 15 6 0.000202517 -0.000845729 0.000386277 16 1 0.000033067 0.000021924 -0.000118794 17 1 0.000022787 -0.000071367 -0.000033466 18 1 -0.000022547 0.000010506 0.000015484 ------------------------------------------------------------------- Cartesian Forces: Max 0.000845729 RMS 0.000242509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000886559 RMS 0.000153800 Search for a local minimum. Step number 34 out of a maximum of 96 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 31 32 33 34 DE= -3.35D-05 DEPred=-2.81D-05 R= 1.19D+00 SS= 1.41D+00 RLast= 1.93D-01 DXNew= 1.0607D+00 5.8047D-01 Trust test= 1.19D+00 RLast= 1.93D-01 DXMaxT set to 6.31D-01 ITU= 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00056 0.00237 0.00271 0.01463 0.02020 Eigenvalues --- 0.02201 0.02300 0.02502 0.02654 0.03274 Eigenvalues --- 0.03624 0.04078 0.04951 0.05123 0.05706 Eigenvalues --- 0.06000 0.06752 0.07270 0.07779 0.07970 Eigenvalues --- 0.09282 0.10360 0.10648 0.12343 0.13438 Eigenvalues --- 0.14151 0.16073 0.16194 0.17069 0.19445 Eigenvalues --- 0.20901 0.21287 0.28510 0.36655 0.36977 Eigenvalues --- 0.37227 0.37230 0.37231 0.37237 0.37282 Eigenvalues --- 0.37744 0.38749 0.43339 0.50577 0.59567 Eigenvalues --- 0.69909 0.80574 0.81753 En-DIIS/RFO-DIIS IScMMF= 0 using points: 34 33 32 RFO step: Lambda=-4.22622673D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.24292 -0.13640 -0.10652 Iteration 1 RMS(Cart)= 0.04848066 RMS(Int)= 0.00024268 Iteration 2 RMS(Cart)= 0.00038484 RMS(Int)= 0.00009194 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00009194 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02937 -0.00014 0.00034 -0.00036 -0.00002 2.02935 R2 2.02856 -0.00014 0.00036 -0.00032 0.00004 2.02860 R3 7.46297 -0.00017 0.03800 0.04816 0.08615 7.54913 R4 2.48398 0.00089 -0.00143 0.00170 0.00027 2.48425 R5 2.02875 0.00008 -0.00014 0.00023 0.00009 2.02884 R6 2.02848 -0.00003 0.00018 -0.00016 0.00002 2.02849 R7 2.48555 0.00025 -0.00034 0.00041 0.00007 2.48562 R8 2.02876 0.00009 -0.00018 0.00027 0.00009 2.02885 R9 2.02853 -0.00004 0.00019 -0.00020 -0.00001 2.02852 R10 7.45070 -0.00016 0.03767 0.04768 0.08535 7.53605 R11 2.02935 -0.00014 0.00042 -0.00037 0.00005 2.02940 R12 2.02848 -0.00014 0.00032 -0.00030 0.00002 2.02850 R13 2.48442 0.00053 -0.00022 0.00071 0.00049 2.48491 R14 2.02876 0.00012 -0.00038 0.00042 0.00003 2.02880 R15 2.02920 -0.00003 -0.00002 0.00010 0.00008 2.02928 R16 2.02891 0.00006 -0.00010 0.00015 0.00005 2.02896 R17 2.02907 0.00002 -0.00003 0.00010 0.00007 2.02914 A1 2.02667 -0.00006 0.00054 -0.00039 0.00006 2.02673 A2 1.71689 -0.00001 0.00144 0.00186 0.00326 1.72014 A3 2.12708 -0.00006 -0.00034 0.00018 -0.00035 2.12673 A4 1.00340 -0.00036 -0.00835 -0.01555 -0.02377 0.97963 A5 2.12943 0.00012 -0.00019 0.00021 0.00029 2.12972 A6 1.94914 0.00022 0.00685 0.00915 0.01585 1.96498 A7 1.49455 0.00004 -0.00181 -0.00218 -0.00400 1.49056 A8 1.23463 -0.00015 -0.00472 -0.00892 -0.01355 1.22108 A9 1.96108 0.00007 0.00752 0.00988 0.01735 1.97843 A10 2.02626 -0.00004 0.00045 -0.00055 -0.00021 2.02605 A11 2.12798 -0.00002 -0.00012 0.00016 0.00001 2.12799 A12 2.12893 0.00006 -0.00032 0.00038 0.00020 2.12914 A13 2.12790 -0.00002 -0.00020 0.00025 0.00001 2.12791 A14 2.12884 0.00005 -0.00025 0.00035 0.00023 2.12907 A15 1.91996 0.00005 0.00713 0.00939 0.01647 1.93643 A16 2.02644 -0.00003 0.00046 -0.00060 -0.00024 2.02620 A17 1.53859 0.00005 -0.00161 -0.00177 -0.00338 1.53521 A18 1.23113 -0.00013 -0.00476 -0.00865 -0.01334 1.21779 A19 1.65903 -0.00001 0.00132 0.00151 0.00278 1.66181 A20 1.00270 -0.00034 -0.00828 -0.01591 -0.02400 0.97869 A21 2.00815 0.00023 0.00760 0.01003 0.01744 2.02559 A22 2.02628 -0.00006 0.00043 -0.00024 0.00007 2.02636 A23 2.12702 -0.00006 -0.00013 0.00011 -0.00024 2.12678 A24 2.12987 0.00012 -0.00028 0.00011 0.00016 2.13004 A25 2.12934 -0.00013 0.00027 -0.00058 -0.00031 2.12902 A26 2.12757 0.00000 -0.00046 0.00040 -0.00007 2.12750 A27 2.02627 0.00013 0.00021 0.00018 0.00038 2.02665 A28 2.12921 -0.00011 0.00053 -0.00069 -0.00016 2.12905 A29 2.12741 0.00003 -0.00056 0.00052 -0.00004 2.12737 A30 2.02657 0.00008 0.00004 0.00016 0.00020 2.02677 D1 -3.02395 0.00001 0.00513 0.01376 0.01883 -3.00512 D2 -0.93645 -0.00001 0.00768 0.01668 0.02441 -0.91204 D3 1.11558 0.00000 0.00477 0.01282 0.01751 1.13309 D4 1.23962 0.00002 0.00427 0.01317 0.01731 1.25693 D5 -2.95606 0.00000 0.00682 0.01609 0.02289 -2.93317 D6 -0.90403 0.00001 0.00391 0.01223 0.01600 -0.88803 D7 -0.76796 0.00004 0.00895 0.01985 0.02890 -0.73906 D8 1.31954 0.00002 0.01150 0.02278 0.03448 1.35402 D9 -2.91161 0.00003 0.00860 0.01891 0.02759 -2.88402 D10 0.00055 -0.00005 0.00186 -0.00278 -0.00092 -0.00037 D11 -3.14076 -0.00002 0.00056 -0.00290 -0.00234 3.14009 D12 -3.13888 0.00012 0.00065 0.00031 0.00100 -3.13788 D13 0.00300 0.00016 -0.00065 0.00019 -0.00042 0.00258 D14 -2.01653 -0.00018 -0.00577 -0.01353 -0.01934 -2.03587 D15 1.12535 -0.00014 -0.00707 -0.01366 -0.02076 1.10459 D16 1.73468 0.00005 0.00136 0.00441 0.00578 1.74046 D17 -1.41128 0.00003 0.00248 0.00385 0.00633 -1.40495 D18 -2.79020 0.00014 0.00420 0.00888 0.01311 -2.77709 D19 0.00393 -0.00004 -0.00146 0.00025 -0.00123 0.00271 D20 3.14116 -0.00007 -0.00034 -0.00032 -0.00067 3.14049 D21 1.76224 0.00005 0.00138 0.00472 0.00610 1.76834 D22 3.14107 -0.00007 -0.00018 -0.00077 -0.00097 3.14011 D23 -0.00488 -0.00010 0.00093 -0.00134 -0.00041 -0.00530 D24 -1.38380 0.00002 0.00265 0.00370 0.00636 -1.37744 D25 1.09491 0.00001 0.00350 0.01081 0.01423 1.10914 D26 -0.96229 0.00000 0.00198 0.00834 0.01016 -0.95213 D27 -2.94045 0.00004 0.00769 0.01687 0.02465 -2.91579 D28 -3.03363 0.00002 0.00402 0.01224 0.01622 -3.01741 D29 1.19236 0.00001 0.00251 0.00977 0.01214 1.20450 D30 -0.78580 0.00005 0.00821 0.01830 0.02663 -0.75916 D31 -0.96408 0.00000 0.00620 0.01432 0.02056 -0.94352 D32 -3.02128 -0.00002 0.00468 0.01185 0.01648 -3.00479 D33 1.28375 0.00002 0.01039 0.02038 0.03098 1.31472 D34 -1.98731 -0.00019 -0.00634 -0.01531 -0.02169 -2.00900 D35 1.15467 -0.00016 -0.00602 -0.01267 -0.01874 1.13593 D36 0.00071 -0.00005 0.00197 -0.00418 -0.00221 -0.00150 D37 -3.14050 -0.00002 0.00228 -0.00154 0.00074 -3.13975 D38 -3.13776 0.00009 -0.00007 -0.00099 -0.00102 -3.13878 D39 0.00422 0.00011 0.00025 0.00165 0.00193 0.00615 Item Value Threshold Converged? Maximum Force 0.000887 0.000450 NO RMS Force 0.000154 0.000300 YES Maximum Displacement 0.147694 0.001800 NO RMS Displacement 0.048551 0.001200 NO Predicted change in Energy=-1.431712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.145065 -2.096414 -1.446879 2 1 0 -1.549679 -1.554003 -2.157188 3 1 0 -3.015069 -1.589626 -1.074539 4 6 0 -2.069305 0.555178 1.540084 5 1 0 -2.548141 -0.212238 2.118391 6 1 0 -1.069819 0.343595 1.210662 7 6 0 -2.674278 1.686219 1.248775 8 1 0 -3.674478 1.896114 1.577716 9 1 0 -2.196108 2.454585 0.671491 10 6 0 -1.424745 4.627260 3.634643 11 1 0 -0.407483 4.606105 3.291102 12 1 0 -1.822706 3.695777 3.989931 13 6 0 -2.140820 5.729980 3.615847 14 1 0 -1.742653 6.660552 3.257931 15 6 0 -1.823036 -3.308890 -1.053951 16 1 0 -0.950887 -3.813890 -1.424248 17 1 0 -3.157532 5.752260 3.960747 18 1 0 -2.417186 -3.851242 -0.342731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073887 0.000000 3 H 1.073489 1.822297 0.000000 4 C 3.994825 4.288179 3.511539 0.000000 5 H 4.052621 4.591060 3.508564 1.073615 0.000000 6 H 3.764614 3.895325 3.569801 1.073433 1.821636 7 C 4.674926 4.833668 4.030520 1.315336 2.091956 8 H 5.237133 5.510679 4.429409 2.091914 2.450737 9 H 5.020128 4.948542 4.480509 2.092434 3.054405 10 C 8.458636 8.471654 7.959597 4.624336 5.194399 11 H 8.389959 8.302734 8.015323 4.715689 5.401305 12 H 7.950616 8.088375 7.416608 3.990730 4.393348 13 C 9.321141 9.313098 8.737315 5.576064 6.141518 14 H 9.948952 9.840715 9.405040 6.350850 7.013031 15 C 1.314607 2.090810 2.092184 4.660545 4.492080 16 H 2.091961 2.450071 3.054586 5.396932 5.298435 17 H 9.584842 9.664150 8.903802 5.835538 6.272230 18 H 2.091079 3.053216 2.451104 4.804430 4.395067 6 7 8 9 10 6 H 0.000000 7 C 2.092458 0.000000 8 H 3.054389 1.073619 0.000000 9 H 2.452654 1.073447 1.821732 0.000000 10 C 4.934718 3.987908 4.092847 3.754435 0.000000 11 H 4.789145 4.223172 4.577444 3.832829 1.073914 12 H 4.419084 3.503917 3.533642 3.562588 1.073435 13 C 5.995424 4.715889 4.604847 4.404601 1.314956 14 H 6.674427 5.445054 5.408783 4.958372 2.092189 15 C 4.363077 5.565813 6.119278 6.027766 9.226267 16 H 4.923573 6.353451 7.002420 6.725807 9.852407 17 H 6.416788 4.911314 4.562448 4.755860 2.091535 18 H 4.671732 5.767362 6.188780 6.390694 9.417506 11 12 13 14 15 11 H 0.000000 12 H 1.822063 0.000000 13 C 2.091175 2.092634 0.000000 14 H 2.450415 3.054852 1.073594 0.000000 15 C 9.139497 8.631692 10.178859 10.862254 0.000000 16 H 9.665719 9.298844 10.858359 11.500593 1.073681 17 H 3.053664 2.451883 1.073851 1.822313 10.441863 18 H 9.421802 8.722549 10.370464 11.131827 1.073775 16 17 18 16 H 0.000000 17 H 11.197262 0.000000 18 H 1.822391 10.549657 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.5772529 0.4069759 0.4033918 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.5419638476 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.803899433 A.U. after 9 cycles Convg = 0.5756D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000113782 0.000706996 -0.000238251 2 1 -0.000107761 -0.000073735 0.000040371 3 1 0.000275380 0.000137791 0.000119725 4 6 -0.000015115 -0.000170101 -0.000089825 5 1 -0.000003602 -0.000028277 0.000061157 6 1 -0.000052416 -0.000056202 -0.000071968 7 6 -0.000018378 0.000149123 0.000107875 8 1 -0.000070924 0.000006399 -0.000013913 9 1 0.000017052 0.000035487 0.000093616 10 6 0.000184853 -0.000215125 -0.000143134 11 1 -0.000146782 0.000008746 0.000038143 12 1 0.000047104 -0.000009353 -0.000285723 13 6 -0.000245512 0.000167552 0.000332994 14 1 0.000118115 0.000042161 -0.000052231 15 6 0.000140937 -0.000632183 0.000417031 16 1 -0.000003904 0.000014446 -0.000120324 17 1 0.000034092 -0.000072069 -0.000131043 18 1 -0.000039356 -0.000011655 -0.000064499 ------------------------------------------------------------------- Cartesian Forces: Max 0.000706996 RMS 0.000185752 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000673828 RMS 0.000122269 Search for a local minimum. Step number 35 out of a maximum of 96 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 31 32 33 34 35 DE= -1.97D-05 DEPred=-1.43D-05 R= 1.38D+00 SS= 1.41D+00 RLast= 1.68D-01 DXNew= 1.0607D+00 5.0347D-01 Trust test= 1.38D+00 RLast= 1.68D-01 DXMaxT set to 6.31D-01 ITU= 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00037 0.00238 0.00292 0.01488 0.01980 Eigenvalues --- 0.02164 0.02257 0.02434 0.02622 0.03297 Eigenvalues --- 0.03625 0.04179 0.04767 0.04945 0.05587 Eigenvalues --- 0.05875 0.06661 0.07258 0.07782 0.07976 Eigenvalues --- 0.09254 0.10483 0.10702 0.12501 0.12658 Eigenvalues --- 0.14127 0.16068 0.16193 0.16997 0.19228 Eigenvalues --- 0.20817 0.21232 0.28510 0.36659 0.36959 Eigenvalues --- 0.37228 0.37230 0.37231 0.37239 0.37287 Eigenvalues --- 0.37722 0.38692 0.43195 0.50611 0.59566 Eigenvalues --- 0.69521 0.78029 0.82440 En-DIIS/RFO-DIIS IScMMF= 0 using points: 35 34 33 32 RFO step: Lambda=-3.58910478D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.01365 -0.80389 -0.27106 0.06130 Iteration 1 RMS(Cart)= 0.06330701 RMS(Int)= 0.00063365 Iteration 2 RMS(Cart)= 0.00103760 RMS(Int)= 0.00018495 Iteration 3 RMS(Cart)= 0.00000087 RMS(Int)= 0.00018495 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02935 -0.00012 -0.00005 0.00002 -0.00003 2.02932 R2 2.02860 -0.00012 -0.00005 0.00010 0.00005 2.02865 R3 7.54913 -0.00021 0.10316 -0.00262 0.10053 7.64966 R4 2.48425 0.00067 0.00032 0.00006 0.00038 2.48463 R5 2.02884 0.00005 0.00006 -0.00002 0.00004 2.02888 R6 2.02849 -0.00002 0.00001 0.00000 0.00001 2.02850 R7 2.48562 0.00015 -0.00003 0.00005 0.00002 2.48565 R8 2.02885 0.00006 0.00007 -0.00003 0.00005 2.02889 R9 2.02852 -0.00002 -0.00001 0.00001 0.00000 2.02852 R10 7.53605 -0.00020 0.10216 -0.00256 0.09960 7.63565 R11 2.02940 -0.00015 -0.00008 0.00004 -0.00003 2.02937 R12 2.02850 -0.00010 -0.00003 0.00009 0.00005 2.02855 R13 2.48491 0.00016 0.00000 0.00003 0.00003 2.48493 R14 2.02880 0.00010 0.00003 0.00002 0.00006 2.02886 R15 2.02928 -0.00008 0.00020 -0.00009 0.00011 2.02939 R16 2.02896 0.00003 0.00001 0.00003 0.00004 2.02900 R17 2.02914 -0.00002 0.00017 -0.00003 0.00014 2.02928 A1 2.02673 -0.00005 0.00014 0.00024 0.00025 2.02697 A2 1.72014 0.00002 0.00434 0.00266 0.00685 1.72700 A3 2.12673 -0.00005 0.00000 0.00010 -0.00033 2.12640 A4 0.97963 -0.00032 -0.02733 -0.00617 -0.03322 0.94641 A5 2.12972 0.00009 -0.00012 -0.00034 0.00008 2.12980 A6 1.96498 0.00021 0.01940 0.00249 0.02153 1.98651 A7 1.49056 0.00005 -0.00507 0.00207 -0.00299 1.48756 A8 1.22108 -0.00010 -0.01599 -0.00259 -0.01843 1.20264 A9 1.97843 0.00003 0.02072 0.00072 0.02135 1.99978 A10 2.02605 -0.00001 -0.00010 0.00027 -0.00003 2.02603 A11 2.12799 -0.00002 -0.00008 0.00001 -0.00014 2.12785 A12 2.12914 0.00004 0.00017 -0.00028 0.00016 2.12930 A13 2.12791 -0.00002 -0.00003 -0.00005 -0.00015 2.12776 A14 2.12907 0.00003 0.00014 -0.00025 0.00014 2.12921 A15 1.93643 0.00000 0.01966 0.00041 0.01999 1.95642 A16 2.02620 -0.00001 -0.00011 0.00030 0.00001 2.02621 A17 1.53521 0.00006 -0.00439 0.00196 -0.00243 1.53278 A18 1.21779 -0.00009 -0.01575 -0.00251 -0.01814 1.19965 A19 1.66181 0.00002 0.00325 0.00296 0.00609 1.66790 A20 0.97869 -0.00032 -0.02795 -0.00626 -0.03384 0.94485 A21 2.02559 0.00021 0.02103 0.00277 0.02339 2.04898 A22 2.02636 -0.00005 0.00022 0.00018 0.00016 2.02651 A23 2.12678 -0.00006 -0.00017 0.00029 -0.00032 2.12646 A24 2.13004 0.00011 -0.00005 -0.00046 0.00017 2.13020 A25 2.12902 -0.00010 -0.00009 0.00001 -0.00008 2.12895 A26 2.12750 0.00000 -0.00005 0.00010 0.00006 2.12756 A27 2.02665 0.00009 0.00014 -0.00012 0.00002 2.02667 A28 2.12905 -0.00010 -0.00016 0.00006 -0.00010 2.12895 A29 2.12737 0.00004 0.00016 0.00016 0.00032 2.12769 A30 2.02677 0.00006 0.00000 -0.00022 -0.00022 2.02655 D1 -3.00512 -0.00001 0.02195 0.01252 0.03434 -2.97078 D2 -0.91204 -0.00002 0.02881 0.01264 0.04151 -0.87053 D3 1.13309 -0.00002 0.02061 0.01142 0.03185 1.16494 D4 1.25693 0.00001 0.02050 0.01304 0.03332 1.29025 D5 -2.93317 0.00000 0.02736 0.01316 0.04049 -2.89268 D6 -0.88803 0.00001 0.01915 0.01194 0.03083 -0.85721 D7 -0.73906 0.00006 0.03490 0.01576 0.05087 -0.68819 D8 1.35402 0.00005 0.04176 0.01588 0.05804 1.41206 D9 -2.88402 0.00006 0.03355 0.01466 0.04837 -2.83565 D10 -0.00037 -0.00002 0.00009 -0.00008 0.00000 -0.00037 D11 3.14009 0.00007 -0.00091 0.00073 -0.00019 3.13990 D12 -3.13788 0.00007 -0.00033 0.00001 -0.00024 -3.13812 D13 0.00258 0.00016 -0.00134 0.00083 -0.00043 0.00215 D14 -2.03587 -0.00020 -0.02315 -0.00616 -0.02938 -2.06525 D15 1.10459 -0.00011 -0.02416 -0.00534 -0.02957 1.07502 D16 1.74046 0.00006 0.00678 0.00323 0.01001 1.75047 D17 -1.40495 0.00003 0.00713 0.00315 0.01030 -1.39465 D18 -2.77709 0.00013 0.01503 0.00602 0.02110 -2.75600 D19 0.00271 -0.00001 -0.00116 0.00003 -0.00116 0.00155 D20 3.14049 -0.00005 -0.00080 -0.00004 -0.00087 3.13962 D21 1.76834 0.00006 0.00710 0.00282 0.00993 1.77827 D22 3.14011 -0.00004 -0.00105 0.00037 -0.00070 3.13940 D23 -0.00530 -0.00007 -0.00070 0.00030 -0.00041 -0.00571 D24 -1.37744 0.00003 0.00720 0.00316 0.01038 -1.36706 D25 1.10914 0.00000 0.01661 0.00950 0.02597 1.13511 D26 -0.95213 -0.00001 0.01175 0.00980 0.02123 -0.93090 D27 -2.91579 0.00005 0.02917 0.01339 0.04276 -2.87304 D28 -3.01741 0.00001 0.01878 0.01039 0.02907 -2.98834 D29 1.20450 0.00000 0.01392 0.01069 0.02434 1.22884 D30 -0.75916 0.00005 0.03134 0.01428 0.04586 -0.71330 D31 -0.94352 -0.00001 0.02422 0.01046 0.03476 -0.90877 D32 -3.00479 -0.00001 0.01936 0.01076 0.03002 -2.97477 D33 1.31472 0.00004 0.03679 0.01435 0.05155 1.36627 D34 -2.00900 -0.00014 -0.02289 -0.00736 -0.03032 -2.03932 D35 1.13593 -0.00021 -0.02409 -0.00675 -0.03090 1.10503 D36 -0.00150 0.00002 0.00048 -0.00032 0.00016 -0.00134 D37 -3.13975 -0.00005 -0.00071 0.00030 -0.00042 -3.14017 D38 -3.13878 0.00012 0.00085 -0.00098 -0.00006 -3.13884 D39 0.00615 0.00005 -0.00034 -0.00037 -0.00064 0.00552 Item Value Threshold Converged? Maximum Force 0.000674 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.195015 0.001800 NO RMS Displacement 0.063473 0.001200 NO Predicted change in Energy=-1.713080D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.108846 -2.149998 -1.477720 2 1 0 -1.482027 -1.627140 -2.175516 3 1 0 -2.961146 -1.610072 -1.110985 4 6 0 -2.081503 0.549469 1.538674 5 1 0 -2.559661 -0.221343 2.113048 6 1 0 -1.084858 0.337132 1.201217 7 6 0 -2.683983 1.685455 1.261732 8 1 0 -3.681619 1.895558 1.598314 9 1 0 -2.206440 2.457680 0.689094 10 6 0 -1.413729 4.697845 3.636287 11 1 0 -0.405510 4.703817 3.266542 12 1 0 -1.788820 3.749137 3.970326 13 6 0 -2.145752 5.789621 3.672513 14 1 0 -1.770263 6.737409 3.335802 15 6 0 -1.843496 -3.378912 -1.092910 16 1 0 -0.989075 -3.917088 -1.457832 17 1 0 -3.153631 5.785061 4.043239 18 1 0 -2.468631 -3.902308 -0.394042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073872 0.000000 3 H 1.073513 1.822446 0.000000 4 C 4.048025 4.346517 3.529601 0.000000 5 H 4.100799 4.639972 3.533291 1.073635 0.000000 6 H 3.796191 3.926631 3.557856 1.073437 1.821641 7 C 4.748271 4.922668 4.070271 1.315349 2.091907 8 H 5.319975 5.611542 4.488745 2.091861 2.450512 9 H 5.092672 5.041480 4.511815 2.092526 3.054435 10 C 8.574917 8.589945 8.044930 4.696267 5.275588 11 H 8.507888 8.417595 8.096865 4.801363 5.498010 12 H 8.036381 8.171282 7.477647 4.029451 4.450662 13 C 9.463816 9.468280 8.848852 5.658320 6.223740 14 H 10.112894 10.021147 9.532710 6.451134 7.109325 15 C 1.314807 2.090789 2.092430 4.734350 4.556457 16 H 2.092101 2.449884 3.054781 5.488404 5.373681 17 H 9.723051 9.818752 9.016156 5.902010 6.336823 18 H 2.091504 3.053428 2.451718 4.868632 4.454581 6 7 8 9 10 6 H 0.000000 7 C 2.092567 0.000000 8 H 3.054431 1.073643 0.000000 9 H 2.452946 1.073449 1.821762 0.000000 10 C 5.005351 4.040612 4.141192 3.785852 0.000000 11 H 4.878014 4.280328 4.626251 3.864158 1.073896 12 H 4.450316 3.520878 3.555965 3.550880 1.073463 13 C 6.079674 4.790171 4.671714 4.472840 1.314970 14 H 6.781576 5.537046 5.487774 5.050880 2.092183 15 C 4.432554 5.647883 6.200115 6.113353 9.369312 16 H 5.017778 6.454241 7.097653 6.835857 10.017357 17 H 6.483582 4.976356 4.624355 4.818601 2.091628 18 H 4.736299 5.831900 6.249486 6.456886 9.556097 11 12 13 14 15 11 H 0.000000 12 H 1.822162 0.000000 13 C 2.090987 2.092765 0.000000 14 H 2.450070 3.054952 1.073624 0.000000 15 C 9.295329 8.743480 10.337438 11.043496 0.000000 16 H 9.847855 9.427380 11.039861 11.709290 1.073702 17 H 3.053607 2.452144 1.073907 1.822400 10.586543 18 H 9.577146 8.834844 10.515446 11.296151 1.073850 16 17 18 16 H 0.000000 17 H 11.361284 0.000000 18 H 1.822348 10.677256 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.7231679 0.3946448 0.3919258 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 172.5383896165 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.803923855 A.U. after 9 cycles Convg = 0.7802D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000010961 0.000442462 -0.000119635 2 1 -0.000118368 -0.000054165 0.000013140 3 1 0.000256681 0.000134186 0.000140711 4 6 -0.000041880 -0.000180237 -0.000083264 5 1 -0.000013940 -0.000034728 0.000025199 6 1 -0.000010538 -0.000017264 -0.000043377 7 6 -0.000029399 0.000142378 0.000139700 8 1 -0.000046176 0.000016451 0.000006926 9 1 0.000021307 0.000018359 0.000030722 10 6 0.000171512 -0.000176319 -0.000180823 11 1 -0.000110616 -0.000007712 0.000054974 12 1 0.000021052 -0.000020568 -0.000278660 13 6 -0.000290770 0.000123259 0.000310197 14 1 0.000108322 0.000025507 -0.000035188 15 6 0.000056665 -0.000435444 0.000379700 16 1 -0.000010028 0.000036453 -0.000122866 17 1 0.000082815 -0.000065300 -0.000126538 18 1 -0.000035676 0.000052681 -0.000110920 ------------------------------------------------------------------- Cartesian Forces: Max 0.000442462 RMS 0.000149999 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000368603 RMS 0.000102987 Search for a local minimum. Step number 36 out of a maximum of 96 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 33 34 35 36 DE= -2.44D-05 DEPred=-1.71D-05 R= 1.43D+00 SS= 1.41D+00 RLast= 2.38D-01 DXNew= 1.0607D+00 7.1345D-01 Trust test= 1.43D+00 RLast= 2.38D-01 DXMaxT set to 7.13D-01 ITU= 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00024 0.00238 0.00324 0.01500 0.01897 Eigenvalues --- 0.02116 0.02189 0.02379 0.02594 0.03260 Eigenvalues --- 0.03571 0.04192 0.04577 0.04802 0.05402 Eigenvalues --- 0.05711 0.06535 0.07246 0.07754 0.07966 Eigenvalues --- 0.09215 0.10639 0.10812 0.12179 0.12726 Eigenvalues --- 0.14110 0.16076 0.16191 0.16962 0.19076 Eigenvalues --- 0.20700 0.21160 0.28510 0.36653 0.36943 Eigenvalues --- 0.37229 0.37230 0.37231 0.37238 0.37289 Eigenvalues --- 0.37721 0.38664 0.43082 0.50645 0.59566 Eigenvalues --- 0.69295 0.77061 0.82497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 36 35 34 33 32 RFO step: Lambda=-3.54694009D-06. DidBck=F Rises=F RFO-DIIS coefs: 3.49801 -3.67810 0.96097 0.29314 -0.07402 Iteration 1 RMS(Cart)= 0.10131461 RMS(Int)= 0.00251699 Iteration 2 RMS(Cart)= 0.00431857 RMS(Int)= 0.00028942 Iteration 3 RMS(Cart)= 0.00001449 RMS(Int)= 0.00028938 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00028938 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02932 -0.00010 0.00001 0.00006 0.00006 2.02939 R2 2.02865 -0.00009 0.00019 -0.00014 0.00005 2.02870 R3 7.64966 -0.00025 0.13404 -0.00506 0.12898 7.77864 R4 2.48463 0.00037 0.00050 -0.00024 0.00026 2.48488 R5 2.02888 0.00004 0.00002 -0.00001 0.00000 2.02888 R6 2.02850 0.00001 0.00002 -0.00003 -0.00001 2.02850 R7 2.48565 0.00010 0.00007 -0.00003 0.00004 2.48569 R8 2.02889 0.00005 0.00002 0.00000 0.00001 2.02891 R9 2.02852 0.00001 0.00003 -0.00006 -0.00003 2.02850 R10 7.63565 -0.00025 0.13283 -0.00495 0.12789 7.76354 R11 2.02937 -0.00012 0.00002 0.00006 0.00008 2.02945 R12 2.02855 -0.00008 0.00019 -0.00011 0.00008 2.02863 R13 2.48493 0.00013 0.00003 0.00006 0.00009 2.48502 R14 2.02886 0.00007 0.00008 -0.00006 0.00002 2.02888 R15 2.02939 -0.00012 0.00004 -0.00005 -0.00001 2.02938 R16 2.02900 0.00002 0.00008 -0.00006 0.00002 2.02903 R17 2.02928 -0.00008 0.00016 -0.00007 0.00008 2.02936 A1 2.02697 -0.00005 0.00050 -0.00005 0.00036 2.02734 A2 1.72700 0.00004 0.01220 0.00344 0.01535 1.74235 A3 2.12640 -0.00003 -0.00081 0.00080 -0.00075 2.12566 A4 0.94641 -0.00031 -0.05180 -0.00770 -0.05907 0.88734 A5 2.12980 0.00008 0.00031 -0.00075 0.00038 2.13018 A6 1.98651 0.00017 0.03177 0.00274 0.03389 2.02041 A7 1.48756 0.00006 -0.00173 0.00244 0.00064 1.48820 A8 1.20264 -0.00006 -0.02782 -0.00330 -0.03096 1.17168 A9 1.99978 -0.00003 0.02979 0.00011 0.02981 2.02959 A10 2.02603 0.00000 0.00008 0.00017 0.00016 2.02619 A11 2.12785 -0.00001 -0.00026 0.00016 -0.00033 2.12753 A12 2.12930 0.00001 0.00019 -0.00033 0.00017 2.12947 A13 2.12776 -0.00001 -0.00035 0.00032 -0.00024 2.12752 A14 2.12921 0.00000 0.00016 -0.00030 0.00013 2.12934 A15 1.95642 -0.00005 0.02761 0.00007 0.02760 1.98402 A16 2.02621 0.00000 0.00020 -0.00002 0.00012 2.02633 A17 1.53278 0.00007 -0.00111 0.00281 0.00164 1.53441 A18 1.19965 -0.00004 -0.02735 -0.00272 -0.02995 1.16970 A19 1.66790 0.00003 0.01154 0.00308 0.01431 1.68222 A20 0.94485 -0.00030 -0.05266 -0.00845 -0.06052 0.88433 A21 2.04898 0.00017 0.03456 0.00255 0.03635 2.08534 A22 2.02651 -0.00005 0.00017 0.00037 0.00033 2.02685 A23 2.12646 -0.00004 -0.00061 0.00049 -0.00096 2.12550 A24 2.13020 0.00009 0.00044 -0.00086 0.00063 2.13083 A25 2.12895 -0.00009 -0.00006 -0.00015 -0.00021 2.12874 A26 2.12756 0.00000 0.00017 -0.00011 0.00006 2.12762 A27 2.02667 0.00009 -0.00011 0.00026 0.00015 2.02682 A28 2.12895 -0.00009 -0.00003 -0.00011 -0.00014 2.12880 A29 2.12769 -0.00001 0.00059 -0.00030 0.00028 2.12797 A30 2.02655 0.00010 -0.00055 0.00041 -0.00014 2.02642 D1 -2.97078 -0.00002 0.06068 0.01548 0.07600 -2.89479 D2 -0.87053 -0.00003 0.07081 0.01552 0.08624 -0.78429 D3 1.16494 -0.00003 0.05600 0.01407 0.06972 1.23466 D4 1.29025 0.00001 0.05977 0.01669 0.07629 1.36655 D5 -2.89268 0.00000 0.06990 0.01674 0.08654 -2.80614 D6 -0.85721 0.00000 0.05509 0.01529 0.07001 -0.78720 D7 -0.68819 0.00007 0.08725 0.02056 0.10827 -0.57992 D8 1.41206 0.00006 0.09738 0.02061 0.11851 1.53057 D9 -2.83565 0.00006 0.08256 0.01916 0.10199 -2.73366 D10 -0.00037 -0.00002 0.00005 0.00009 0.00008 -0.00029 D11 3.13990 0.00008 0.00070 -0.00070 -0.00006 3.13984 D12 -3.13812 0.00007 -0.00025 -0.00013 -0.00025 -3.13837 D13 0.00215 0.00017 0.00040 -0.00092 -0.00040 0.00175 D14 -2.06525 -0.00020 -0.04697 -0.00813 -0.05516 -2.12042 D15 1.07502 -0.00011 -0.04632 -0.00893 -0.05531 1.01971 D16 1.75047 0.00007 0.01724 0.00378 0.02103 1.77150 D17 -1.39465 0.00003 0.01761 0.00431 0.02191 -1.37273 D18 -2.75600 0.00011 0.03553 0.00765 0.04320 -2.71280 D19 0.00155 0.00002 -0.00163 0.00040 -0.00123 0.00032 D20 3.13962 -0.00002 -0.00127 0.00093 -0.00035 3.13927 D21 1.77827 0.00006 0.01666 0.00427 0.02094 1.79920 D22 3.13940 -0.00001 -0.00054 -0.00034 -0.00089 3.13852 D23 -0.00571 -0.00005 -0.00018 0.00019 -0.00001 -0.00572 D24 -1.36706 0.00003 0.01774 0.00353 0.02128 -1.34578 D25 1.13511 -0.00001 0.04584 0.01269 0.05820 1.19331 D26 -0.93090 -0.00001 0.03954 0.01222 0.05133 -0.87956 D27 -2.87304 0.00006 0.07350 0.01710 0.09094 -2.78210 D28 -2.98834 0.00000 0.05112 0.01435 0.06533 -2.92301 D29 1.22884 0.00000 0.04482 0.01389 0.05846 1.28730 D30 -0.71330 0.00007 0.07878 0.01876 0.09807 -0.61524 D31 -0.90877 -0.00002 0.05916 0.01373 0.07280 -0.83597 D32 -2.97477 -0.00001 0.05287 0.01327 0.06593 -2.90884 D33 1.36627 0.00005 0.08682 0.01814 0.10553 1.47181 D34 -2.03932 -0.00015 -0.04950 -0.00816 -0.05773 -2.09705 D35 1.10503 -0.00020 -0.04977 -0.00760 -0.05744 1.04759 D36 -0.00134 0.00002 0.00010 -0.00074 -0.00070 -0.00204 D37 -3.14017 -0.00003 -0.00017 -0.00018 -0.00041 -3.14058 D38 -3.13884 0.00012 -0.00104 0.00116 0.00024 -3.13859 D39 0.00552 0.00006 -0.00131 0.00172 0.00054 0.00605 Item Value Threshold Converged? Maximum Force 0.000369 0.000450 YES RMS Force 0.000103 0.000300 YES Maximum Displacement 0.300002 0.001800 NO RMS Displacement 0.101939 0.001200 NO Predicted change in Energy=-1.678074D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.035189 -2.217979 -1.513213 2 1 0 -1.343554 -1.736968 -2.179204 3 1 0 -2.851066 -1.615113 -1.161943 4 6 0 -2.102285 0.539755 1.541971 5 1 0 -2.577665 -0.235808 2.112247 6 1 0 -1.109537 0.328080 1.192821 7 6 0 -2.703720 1.680714 1.283737 8 1 0 -3.697806 1.889457 1.631509 9 1 0 -2.229219 2.458062 0.715547 10 6 0 -1.394643 4.800248 3.614583 11 1 0 -0.410610 4.862571 3.188975 12 1 0 -1.721117 3.820983 3.909317 13 6 0 -2.155091 5.863229 3.759689 14 1 0 -1.827661 6.841346 3.461748 15 6 0 -1.886514 -3.472322 -1.147708 16 1 0 -1.068383 -4.073278 -1.497532 17 1 0 -3.138991 5.803295 4.185856 18 1 0 -2.575939 -3.954950 -0.480617 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073907 0.000000 3 H 1.073542 1.822707 0.000000 4 C 4.116277 4.427898 3.537694 0.000000 5 H 4.167402 4.710951 3.563362 1.073637 0.000000 6 H 3.829081 3.961027 3.514802 1.073434 1.821733 7 C 4.844550 5.051986 4.106767 1.315370 2.091740 8 H 5.433654 5.763245 4.560960 2.091746 2.450016 9 H 5.183664 5.173225 4.527959 2.092604 3.054360 10 C 8.715508 8.735316 8.129773 4.790436 5.386874 11 H 8.653555 8.558133 8.175984 4.925559 5.643486 12 H 8.122285 8.252481 7.519681 4.063997 4.518925 13 C 9.650066 9.679464 8.979557 5.767187 6.331736 14 H 10.337536 10.278237 9.692140 6.593255 7.243602 15 C 1.314943 2.090513 2.092795 4.835048 4.645430 16 H 2.092152 2.449233 3.055022 5.620285 5.480385 17 H 9.901444 10.029614 9.149571 5.980782 6.409814 18 H 2.091826 3.053427 2.452496 4.951523 4.533758 6 7 8 9 10 6 H 0.000000 7 C 2.092679 0.000000 8 H 3.054421 1.073651 0.000000 9 H 2.453222 1.073434 1.821825 0.000000 10 C 5.093770 4.108286 4.208306 3.819262 0.000000 11 H 5.003473 4.360333 4.697953 3.899596 1.073940 12 H 4.466962 3.527028 3.581410 3.509400 1.073505 13 C 6.190304 4.891294 4.764449 4.568091 1.315016 14 H 6.934433 5.669509 5.600752 5.188068 2.092115 15 C 4.530433 5.756173 6.305038 6.225642 9.558073 16 H 5.158648 6.596834 7.229038 6.993116 10.245957 17 H 6.561625 5.060379 4.706920 4.905234 2.091700 18 H 4.826497 5.906774 6.314805 6.532821 9.737536 11 12 13 14 15 11 H 0.000000 12 H 1.822423 0.000000 13 C 2.090513 2.093201 0.000000 14 H 2.449078 3.055203 1.073635 0.000000 15 C 9.510813 8.876550 10.550222 11.297004 0.000000 16 H 10.111648 9.590591 11.293958 12.012493 1.073715 17 H 3.053325 2.452836 1.073903 1.822490 10.772775 18 H 9.793020 8.970361 10.702988 11.517906 1.073894 16 17 18 16 H 0.000000 17 H 11.581668 0.000000 18 H 1.822318 10.831267 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9368864 0.3791148 0.3778297 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 171.2771560565 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.803972466 A.U. after 12 cycles Convg = 0.8771D-09 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000129451 0.000255365 -0.000077401 2 1 -0.000155848 -0.000013595 -0.000005023 3 1 0.000218871 0.000108296 0.000177099 4 6 -0.000084555 -0.000187246 -0.000077020 5 1 -0.000003269 -0.000053029 0.000005926 6 1 0.000050235 0.000020398 0.000001463 7 6 -0.000052660 0.000118150 0.000132978 8 1 -0.000025788 0.000038581 0.000032113 9 1 0.000032395 0.000022998 -0.000038601 10 6 0.000168960 -0.000062191 -0.000373056 11 1 -0.000076937 -0.000067036 0.000117190 12 1 -0.000018042 -0.000007285 -0.000220741 13 6 -0.000266343 -0.000005240 0.000390013 14 1 0.000087855 0.000020614 -0.000035951 15 6 -0.000045640 -0.000294557 0.000373260 16 1 -0.000009036 0.000053548 -0.000124077 17 1 0.000074733 -0.000050505 -0.000140734 18 1 -0.000024381 0.000102736 -0.000137437 ------------------------------------------------------------------- Cartesian Forces: Max 0.000390013 RMS 0.000141416 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000293254 RMS 0.000095815 Search for a local minimum. Step number 37 out of a maximum of 96 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 36 37 DE= -4.86D-05 DEPred=-1.68D-05 R= 2.90D+00 SS= 1.41D+00 RLast= 4.33D-01 DXNew= 1.1999D+00 1.3001D+00 Trust test= 2.90D+00 RLast= 4.33D-01 DXMaxT set to 1.20D+00 ITU= 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00014 0.00238 0.00261 0.01385 0.01724 Eigenvalues --- 0.01879 0.02042 0.02306 0.02550 0.03180 Eigenvalues --- 0.03438 0.04037 0.04304 0.04593 0.05018 Eigenvalues --- 0.05419 0.06171 0.07221 0.07601 0.07907 Eigenvalues --- 0.09132 0.10885 0.11041 0.11989 0.13105 Eigenvalues --- 0.14053 0.16076 0.16185 0.16903 0.18745 Eigenvalues --- 0.20496 0.21049 0.28510 0.36652 0.36936 Eigenvalues --- 0.37228 0.37230 0.37231 0.37237 0.37290 Eigenvalues --- 0.37727 0.38639 0.42906 0.50619 0.59567 Eigenvalues --- 0.69321 0.77018 0.82497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 37 36 35 34 33 RFO step: Lambda=-5.14636648D-06. DidBck=F Rises=F RFO-DIIS coefs: 7.08997 -8.88078 -0.90016 3.13562 0.55535 Iteration 1 RMS(Cart)= 0.19648688 RMS(Int)= 0.06929084 Iteration 2 RMS(Cart)= 0.12100514 RMS(Int)= 0.00726836 Iteration 3 RMS(Cart)= 0.01132316 RMS(Int)= 0.00156150 Iteration 4 RMS(Cart)= 0.00009068 RMS(Int)= 0.00156095 Iteration 5 RMS(Cart)= 0.00000014 RMS(Int)= 0.00156095 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02939 -0.00010 0.00028 -0.00003 0.00025 2.02964 R2 2.02870 -0.00005 -0.00012 0.00025 0.00013 2.02883 R3 7.77864 -0.00029 0.12703 -0.01199 0.11504 7.89368 R4 2.48488 0.00015 0.00075 -0.00012 0.00062 2.48550 R5 2.02888 0.00004 -0.00022 0.00008 -0.00014 2.02874 R6 2.02850 0.00004 -0.00027 0.00016 -0.00011 2.02838 R7 2.48569 0.00007 0.00039 -0.00010 0.00029 2.48597 R8 2.02891 0.00004 -0.00017 0.00005 -0.00013 2.02878 R9 2.02850 0.00005 -0.00033 0.00026 -0.00007 2.02843 R10 7.76354 -0.00029 0.12654 -0.01178 0.11476 7.87830 R11 2.02945 -0.00012 0.00023 0.00007 0.00030 2.02975 R12 2.02863 -0.00005 0.00005 -0.00002 0.00004 2.02867 R13 2.48502 0.00006 -0.00035 0.00025 -0.00010 2.48492 R14 2.02888 0.00006 0.00020 -0.00009 0.00011 2.02899 R15 2.02938 -0.00012 -0.00080 0.00062 -0.00019 2.02920 R16 2.02903 0.00000 0.00001 0.00001 0.00002 2.02904 R17 2.02936 -0.00012 -0.00027 0.00029 0.00002 2.02939 A1 2.02734 -0.00005 0.00070 0.00073 0.00317 2.03051 A2 1.74235 0.00004 0.05938 0.00580 0.06205 1.80440 A3 2.12566 0.00001 -0.00257 0.00137 -0.00547 2.12019 A4 0.88734 -0.00029 -0.16651 -0.01888 -0.18388 0.70346 A5 2.13018 0.00004 0.00187 -0.00212 0.00228 2.13246 A6 2.02041 0.00011 0.07628 0.00470 0.07778 2.09819 A7 1.48820 0.00007 0.03026 0.00667 0.03584 1.52405 A8 1.17168 0.00001 -0.07919 -0.00554 -0.08550 1.08618 A9 2.02959 -0.00011 0.04609 0.00014 0.04672 2.07631 A10 2.02619 0.00001 0.00126 -0.00087 0.00258 2.02877 A11 2.12753 0.00001 -0.00142 0.00133 -0.00135 2.12618 A12 2.12947 -0.00002 0.00015 -0.00046 -0.00123 2.12824 A13 2.12752 0.00001 -0.00087 0.00037 -0.00144 2.12608 A14 2.12934 -0.00003 -0.00010 -0.00008 -0.00139 2.12794 A15 1.98402 -0.00014 0.04028 -0.00135 0.03948 2.02350 A16 2.02633 0.00001 0.00097 -0.00029 0.00283 2.02916 A17 1.53441 0.00008 0.03221 0.00533 0.03669 1.57111 A18 1.16970 0.00002 -0.07463 -0.00637 -0.08183 1.08788 A19 1.68222 0.00004 0.05800 0.01022 0.06481 1.74703 A20 0.88433 -0.00025 -0.17221 -0.01626 -0.18650 0.69783 A21 2.08534 0.00010 0.07944 0.00710 0.08212 2.16746 A22 2.02685 -0.00006 0.00069 -0.00038 0.00153 2.02838 A23 2.12550 0.00002 -0.00407 0.00420 -0.00485 2.12065 A24 2.13083 0.00004 0.00335 -0.00378 0.00333 2.13416 A25 2.12874 -0.00008 -0.00051 0.00006 -0.00043 2.12831 A26 2.12762 0.00000 0.00084 -0.00033 0.00052 2.12814 A27 2.02682 0.00008 -0.00036 0.00026 -0.00009 2.02674 A28 2.12880 -0.00008 -0.00048 0.00022 -0.00026 2.12854 A29 2.12797 -0.00005 0.00116 -0.00081 0.00035 2.12832 A30 2.02642 0.00013 -0.00068 0.00058 -0.00010 2.02632 D1 -2.89479 -0.00003 0.28824 0.03735 0.32492 -2.56987 D2 -0.78429 -0.00006 0.30577 0.03468 0.33775 -0.44654 D3 1.23466 -0.00005 0.26215 0.03222 0.29232 1.52697 D4 1.36655 0.00002 0.29914 0.03735 0.33751 1.70406 D5 -2.80614 -0.00001 0.31666 0.03469 0.35035 -2.45580 D6 -0.78720 -0.00001 0.27304 0.03222 0.30491 -0.48229 D7 -0.57992 0.00010 0.39365 0.04706 0.44376 -0.13616 D8 1.53057 0.00007 0.41117 0.04440 0.45659 1.98717 D9 -2.73366 0.00007 0.36755 0.04193 0.41116 -2.32251 D10 -0.00029 -0.00002 0.00057 -0.00268 -0.00302 -0.00331 D11 3.13984 0.00008 0.00595 -0.00609 -0.00105 3.13879 D12 -3.13837 0.00008 -0.00300 0.00333 0.00092 -3.13745 D13 0.00175 0.00018 0.00239 -0.00008 0.00290 0.00465 D14 -2.12042 -0.00021 -0.17164 -0.01753 -0.18885 -2.30927 D15 1.01971 -0.00011 -0.16625 -0.02094 -0.18688 0.83283 D16 1.77150 0.00007 0.07612 0.00780 0.08396 1.85546 D17 -1.37273 0.00002 0.07791 0.00554 0.08323 -1.28950 D18 -2.71280 0.00008 0.14922 0.01405 0.16283 -2.54996 D19 0.00032 0.00005 0.00148 -0.00205 -0.00006 0.00026 D20 3.13927 0.00000 0.00327 -0.00431 -0.00079 3.13848 D21 1.79920 0.00006 0.07458 0.00420 0.07881 1.87801 D22 3.13852 0.00002 0.00040 0.00085 0.00143 3.13994 D23 -0.00572 -0.00002 0.00219 -0.00141 0.00070 -0.00502 D24 -1.34578 0.00004 0.07349 0.00710 0.08030 -1.26549 D25 1.19331 -0.00004 0.22278 0.02472 0.24558 1.43889 D26 -0.87956 -0.00001 0.21175 0.02891 0.24016 -0.63940 D27 -2.78210 0.00008 0.32984 0.04385 0.37593 -2.40617 D28 -2.92301 -0.00002 0.24945 0.02748 0.27611 -2.64691 D29 1.28730 0.00001 0.23842 0.03168 0.27068 1.55798 D30 -0.61524 0.00010 0.35651 0.04662 0.40645 -0.20878 D31 -0.83597 -0.00006 0.25940 0.02624 0.28282 -0.55314 D32 -2.90884 -0.00003 0.24837 0.03044 0.27740 -2.63144 D33 1.47181 0.00007 0.36646 0.04538 0.41317 1.88498 D34 -2.09705 -0.00015 -0.17966 -0.02232 -0.20157 -2.29862 D35 1.04759 -0.00021 -0.18080 -0.02235 -0.20274 0.84486 D36 -0.00204 0.00004 -0.00268 0.00520 0.00155 -0.00049 D37 -3.14058 -0.00002 -0.00382 0.00517 0.00039 -3.14019 D38 -3.13859 0.00010 0.00248 -0.00428 -0.00125 -3.13984 D39 0.00605 0.00004 0.00134 -0.00431 -0.00242 0.00363 Item Value Threshold Converged? Maximum Force 0.000293 0.000450 YES RMS Force 0.000096 0.000300 YES Maximum Displacement 0.938194 0.001800 NO RMS Displacement 0.297916 0.001200 NO Predicted change in Energy=-2.418306D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.757053 -2.288100 -1.478258 2 1 0 -0.847083 -1.989907 -1.964664 3 1 0 -2.416197 -1.496950 -1.174527 4 6 0 -2.171538 0.509093 1.596238 5 1 0 -2.627915 -0.270719 2.176024 6 1 0 -1.182077 0.311246 1.230238 7 6 0 -2.792018 1.642073 1.347325 8 1 0 -3.782295 1.837279 1.713148 9 1 0 -2.336176 2.423949 0.770214 10 6 0 -1.374967 4.985410 3.395434 11 1 0 -0.544928 5.252614 2.768275 12 1 0 -1.535842 3.934912 3.547185 13 6 0 -2.146753 5.899965 3.940466 14 1 0 -1.981846 6.949283 3.783771 15 6 0 -2.037375 -3.554963 -1.262814 16 1 0 -1.373740 -4.343174 -1.564798 17 1 0 -2.977506 5.640670 4.569489 18 1 0 -2.943683 -3.861359 -0.774962 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074037 0.000000 3 H 1.073611 1.824676 0.000000 4 C 4.177154 4.547440 3.429462 0.000000 5 H 4.264036 4.824134 3.574166 1.073563 0.000000 6 H 3.797781 3.951573 3.252003 1.073375 1.823086 7 C 4.949881 5.286144 4.044063 1.315521 2.091039 8 H 5.595125 6.065404 4.617573 2.091001 2.447550 9 H 5.253038 5.401766 4.377428 2.091912 3.053301 10 C 8.763721 8.812738 7.999356 4.889687 5.539290 11 H 8.738687 8.657143 8.037659 5.149807 5.932689 12 H 8.001868 8.121475 7.250843 3.993312 4.556318 13 C 9.826435 9.940311 8.997228 5.878564 6.436001 14 H 10.633378 10.688373 9.803685 6.804214 7.425004 15 C 1.315272 2.087772 2.094449 4.970788 4.791723 16 H 2.092307 2.444408 3.056144 5.845779 5.670238 17 H 10.046399 10.269351 9.179020 5.985222 6.387128 18 H 2.092334 3.051796 2.455264 5.031864 4.658404 6 7 8 9 10 6 H 0.000000 7 C 2.092061 0.000000 8 H 3.053378 1.073583 0.000000 9 H 2.450935 1.073397 1.823340 0.000000 10 C 5.154910 4.169015 4.305351 3.791673 0.000000 11 H 5.214272 4.483806 4.822691 3.898995 1.074100 12 H 4.315594 3.416793 3.579149 3.261152 1.073525 13 C 6.285676 5.026967 4.913386 4.708404 1.314962 14 H 7.157074 5.895687 5.801869 5.448461 2.091866 15 C 4.679147 5.864426 6.401357 6.322173 9.750694 16 H 5.432549 6.805524 7.398924 7.223055 10.565339 17 H 6.540407 5.138631 4.824122 5.019272 2.091866 18 H 4.953253 5.900412 6.274427 6.500902 9.905473 11 12 13 14 15 11 H 0.000000 12 H 1.823444 0.000000 13 C 2.087807 2.095069 0.000000 14 H 2.444310 3.056358 1.073693 0.000000 15 C 9.800535 8.915485 10.792671 11.653768 0.000000 16 H 10.561326 9.730641 11.654501 12.509859 1.073723 17 H 3.051622 2.456239 1.073804 1.822405 10.929743 18 H 10.068419 9.024678 10.869857 11.771880 1.073906 16 17 18 16 H 0.000000 17 H 11.827032 0.000000 18 H 1.822281 10.901965 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9696879 0.3664235 0.3631408 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 170.1159396407 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.804196030 A.U. after 12 cycles Convg = 0.3522D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000833941 -0.000590106 0.000187821 2 1 -0.000334355 0.000498001 -0.000143047 3 1 0.000031234 -0.000068965 0.000081423 4 6 -0.000175557 0.000008722 -0.000013834 5 1 0.000194833 -0.000189966 -0.000040750 6 1 0.000187226 -0.000144201 0.000157571 7 6 0.000086481 -0.000045404 0.000227503 8 1 -0.000032549 0.000241387 -0.000139470 9 1 -0.000210194 0.000150134 -0.000207274 10 6 0.000578853 0.000524889 -0.000544060 11 1 0.000046086 -0.000426396 0.000037115 12 1 -0.000280395 0.000020412 -0.000072829 13 6 -0.000487696 -0.000298908 0.000500904 14 1 0.000083344 -0.000020524 -0.000037909 15 6 -0.000632188 0.000141535 0.000253088 16 1 0.000055673 0.000110088 -0.000083453 17 1 0.000004058 -0.000054389 -0.000084851 18 1 0.000051206 0.000143691 -0.000077948 ------------------------------------------------------------------- Cartesian Forces: Max 0.000833941 RMS 0.000279464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000452527 RMS 0.000162735 Search for a local minimum. Step number 38 out of a maximum of 96 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 37 38 DE= -2.24D-04 DEPred=-2.42D-04 R= 9.24D-01 SS= 1.41D+00 RLast= 1.57D+00 DXNew= 2.0179D+00 4.6983D+00 Trust test= 9.24D-01 RLast= 1.57D+00 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00009 0.00109 0.00238 0.01117 0.01230 Eigenvalues --- 0.01553 0.01868 0.02177 0.02472 0.03021 Eigenvalues --- 0.03337 0.03616 0.03914 0.04127 0.04320 Eigenvalues --- 0.04914 0.05801 0.07161 0.07307 0.07612 Eigenvalues --- 0.08875 0.11441 0.11590 0.12393 0.14029 Eigenvalues --- 0.14141 0.16059 0.16191 0.16936 0.18503 Eigenvalues --- 0.19941 0.20826 0.28509 0.36649 0.36938 Eigenvalues --- 0.37228 0.37230 0.37231 0.37235 0.37288 Eigenvalues --- 0.37727 0.38639 0.42844 0.50590 0.59567 Eigenvalues --- 0.69377 0.77021 0.82509 Eigenvalue 1 is 8.73D-05 Eigenvector: D8 D7 D30 D9 D33 1 0.29270 0.29113 0.26894 0.26787 0.26650 D27 D5 D4 D2 D1 1 0.24748 0.22249 0.22093 0.21071 0.20914 En-DIIS/RFO-DIIS IScMMF= 0 using points: 38 37 36 35 34 RFO step: Lambda=-1.35012394D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.01684 0.98466 -9.48853 5.61262 1.87440 Iteration 1 RMS(Cart)= 0.19497244 RMS(Int)= 0.06254354 Iteration 2 RMS(Cart)= 0.08683017 RMS(Int)= 0.02775458 Iteration 3 RMS(Cart)= 0.06299669 RMS(Int)= 0.00697204 Iteration 4 RMS(Cart)= 0.00005583 RMS(Int)= 0.00697196 Iteration 5 RMS(Cart)= 0.00000147 RMS(Int)= 0.00697196 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00697196 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02964 -0.00008 0.00062 -0.00017 0.00045 2.03009 R2 2.02883 -0.00005 -0.00017 -0.00007 -0.00025 2.02858 R3 7.89368 -0.00032 -0.53905 -0.02743 -0.56648 7.32720 R4 2.48550 -0.00025 -0.00219 0.00222 0.00003 2.48553 R5 2.02874 0.00003 -0.00057 0.00023 -0.00034 2.02840 R6 2.02838 0.00015 -0.00022 0.00019 -0.00002 2.02836 R7 2.48597 0.00024 0.00006 0.00035 0.00041 2.48638 R8 2.02878 0.00003 -0.00061 0.00025 -0.00036 2.02841 R9 2.02843 0.00013 -0.00014 0.00010 -0.00004 2.02838 R10 7.87830 -0.00032 -0.53301 -0.02712 -0.56013 7.31817 R11 2.02975 -0.00009 0.00064 -0.00006 0.00057 2.03033 R12 2.02867 0.00001 -0.00024 0.00005 -0.00019 2.02848 R13 2.48492 0.00013 -0.00104 0.00134 0.00030 2.48522 R14 2.02899 0.00000 -0.00034 0.00030 -0.00004 2.02895 R15 2.02920 -0.00004 -0.00116 0.00087 -0.00028 2.02891 R16 2.02904 -0.00002 -0.00033 0.00021 -0.00012 2.02892 R17 2.02939 -0.00012 -0.00099 0.00067 -0.00032 2.02907 A1 2.03051 -0.00020 0.00199 -0.00386 0.00511 2.03562 A2 1.80440 -0.00011 0.03640 0.00868 0.04609 1.85049 A3 2.12019 0.00045 -0.00394 0.00770 0.01643 2.13663 A4 0.70346 -0.00004 -0.01195 -0.02527 -0.05041 0.65305 A5 2.13246 -0.00025 0.00194 -0.00380 -0.02152 2.11094 A6 2.09819 -0.00018 -0.04397 0.00685 -0.01895 2.07924 A7 1.52405 0.00003 0.06763 0.00929 0.07759 1.60164 A8 1.08618 0.00015 0.01451 -0.00933 -0.00094 1.08524 A9 2.07631 -0.00032 -0.08517 -0.00215 -0.08273 1.99359 A10 2.02877 -0.00012 0.00355 -0.00494 0.00370 2.03247 A11 2.12618 0.00017 -0.00104 0.00247 0.00783 2.13400 A12 2.12824 -0.00005 -0.00252 0.00247 -0.01153 2.11671 A13 2.12608 0.00016 -0.00086 0.00220 0.00734 2.13342 A14 2.12794 -0.00003 -0.00263 0.00303 -0.00963 2.11832 A15 2.02350 -0.00032 -0.08516 -0.00258 -0.08364 1.93986 A16 2.02916 -0.00013 0.00348 -0.00522 0.00229 2.03145 A17 1.57111 0.00007 0.06512 0.01020 0.07609 1.64720 A18 1.08788 0.00017 0.01765 -0.00778 0.00502 1.09290 A19 1.74703 -0.00007 0.04371 0.00697 0.05070 1.79772 A20 0.69783 -0.00008 -0.01243 -0.02850 -0.05838 0.63945 A21 2.16746 -0.00029 -0.05158 0.00489 -0.02439 2.14307 A22 2.02838 -0.00013 0.00090 -0.00144 0.00925 2.03762 A23 2.12065 0.00043 -0.00399 0.00641 0.01658 2.13723 A24 2.13416 -0.00031 0.00309 -0.00498 -0.02583 2.10834 A25 2.12831 -0.00008 0.00031 -0.00075 -0.00045 2.12786 A26 2.12814 -0.00002 0.00035 -0.00032 0.00004 2.12818 A27 2.02674 0.00011 -0.00066 0.00106 0.00040 2.02714 A28 2.12854 -0.00011 0.00051 -0.00092 -0.00041 2.12813 A29 2.12832 -0.00006 -0.00139 0.00065 -0.00074 2.12758 A30 2.02632 0.00017 0.00088 0.00027 0.00115 2.02747 D1 -2.56987 -0.00008 0.19008 0.04758 0.23981 -2.33006 D2 -0.44654 -0.00030 0.15949 0.03922 0.19664 -0.24990 D3 1.52697 -0.00020 0.16549 0.03937 0.21235 1.73932 D4 1.70406 0.00010 0.21397 0.05667 0.27532 1.97938 D5 -2.45580 -0.00013 0.18338 0.04831 0.23215 -2.22365 D6 -0.48229 -0.00002 0.18939 0.04845 0.24785 -0.23443 D7 -0.13616 0.00031 0.23292 0.07696 0.30193 0.16577 D8 1.98717 0.00009 0.20233 0.06860 0.25877 2.24593 D9 -2.32251 0.00020 0.20833 0.06874 0.27447 -2.04804 D10 -0.00331 0.00004 -0.00119 0.00427 0.00543 0.00211 D11 3.13879 0.00008 0.00461 -0.00039 0.00657 -3.13783 D12 -3.13745 0.00002 0.00036 -0.00179 -0.00542 3.14031 D13 0.00465 0.00007 0.00617 -0.00645 -0.00428 0.00037 D14 -2.30927 -0.00014 -0.04619 -0.03076 -0.07530 -2.38458 D15 0.83283 -0.00009 -0.04039 -0.03541 -0.07416 0.75867 D16 1.85546 0.00002 0.04169 0.00521 0.04613 1.90160 D17 -1.28950 0.00000 0.03949 0.00887 0.04838 -1.24112 D18 -2.54996 -0.00003 0.06952 0.01869 0.08680 -2.46317 D19 0.00026 0.00010 0.00847 -0.00792 0.00050 0.00076 D20 3.13848 0.00008 0.00627 -0.00427 0.00275 3.14123 D21 1.87801 0.00005 0.03630 0.00555 0.04116 1.91918 D22 3.13994 0.00003 0.00674 -0.00645 0.00094 3.14088 D23 -0.00502 0.00002 0.00454 -0.00280 0.00319 -0.00183 D24 -1.26549 -0.00002 0.03457 0.00703 0.04161 -1.22388 D25 1.43889 -0.00011 0.14513 0.04082 0.19293 1.63182 D26 -0.63940 -0.00004 0.16895 0.03889 0.21845 -0.42096 D27 -2.40617 0.00018 0.19796 0.06524 0.25936 -2.14681 D28 -2.64691 0.00000 0.16345 0.04860 0.21384 -2.43307 D29 1.55798 0.00007 0.18727 0.04667 0.23936 1.79735 D30 -0.20878 0.00029 0.21628 0.07302 0.28028 0.07149 D31 -0.55314 -0.00025 0.13452 0.03869 0.17162 -0.38153 D32 -2.63144 -0.00017 0.15834 0.03676 0.19714 -2.43430 D33 1.88498 0.00005 0.18735 0.06310 0.23805 2.12303 D34 -2.29862 -0.00013 -0.05283 -0.03440 -0.08580 -2.38442 D35 0.84486 -0.00016 -0.05462 -0.03225 -0.08544 0.75942 D36 -0.00049 -0.00005 0.00312 -0.00508 0.00054 0.00005 D37 -3.14019 -0.00008 0.00133 -0.00293 0.00090 -3.13929 D38 -3.13984 0.00015 0.00156 0.00128 -0.00109 -3.14094 D39 0.00363 0.00012 -0.00023 0.00343 -0.00073 0.00290 Item Value Threshold Converged? Maximum Force 0.000453 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.939985 0.001800 NO RMS Displacement 0.318696 0.001200 NO Predicted change in Energy=-2.980927D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.609313 -2.000156 -1.222315 2 1 0 -0.608946 -1.830627 -1.575301 3 1 0 -2.175391 -1.131303 -0.944811 4 6 0 -2.164003 0.518562 1.672940 5 1 0 -2.585710 -0.243918 2.299792 6 1 0 -1.158061 0.357434 1.334969 7 6 0 -2.835656 1.596552 1.329451 8 1 0 -3.842208 1.772911 1.657957 9 1 0 -2.399550 2.350328 0.701943 10 6 0 -1.401981 4.747856 3.064657 11 1 0 -0.707284 5.128523 2.338825 12 1 0 -1.479799 3.680304 3.145395 13 6 0 -2.130295 5.535554 3.825338 14 1 0 -2.067326 6.605340 3.759239 15 6 0 -2.130676 -3.204329 -1.132146 16 1 0 -1.579355 -4.083856 -1.406414 17 1 0 -2.820583 5.146088 4.549597 18 1 0 -3.132854 -3.363941 -0.781330 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074277 0.000000 3 H 1.073480 1.827654 0.000000 4 C 3.877386 4.299763 3.094318 0.000000 5 H 4.054992 4.630506 3.388696 1.073385 0.000000 6 H 3.507358 3.682229 2.906663 1.073362 1.825017 7 C 4.577307 5.014118 3.612396 1.315737 2.095558 8 H 5.245744 5.821806 4.241125 2.095230 2.461369 9 H 4.822236 5.086501 3.857953 2.086549 3.052522 10 C 7.997299 8.089163 7.158108 4.517132 5.186910 11 H 8.019566 7.984974 7.219627 4.880284 5.691496 12 H 7.166680 7.308469 6.353361 3.554276 4.163845 13 C 9.084995 9.259699 8.197763 5.459318 5.994746 14 H 9.953904 10.087107 9.055131 6.435126 7.022182 15 C 1.315288 2.097404 2.081954 4.661495 4.555138 16 H 2.092032 2.459117 3.047279 5.568347 5.430824 17 H 9.265579 9.543598 8.367223 5.488192 5.845421 18 H 2.091783 3.058031 2.434776 4.694245 4.418961 6 7 8 9 10 6 H 0.000000 7 C 2.085610 0.000000 8 H 3.051646 1.073390 0.000000 9 H 2.431799 1.073375 1.824455 0.000000 10 C 4.725159 3.872607 4.096806 3.510798 0.000000 11 H 4.896347 4.245423 4.642356 3.641636 1.074404 12 H 3.797713 3.078640 3.381065 2.930058 1.073425 13 C 5.827529 4.716219 4.667512 4.469201 1.315121 14 H 6.763148 5.619800 5.560392 5.250005 2.091739 15 C 4.440584 5.441040 5.957091 5.855800 9.021164 16 H 5.236194 6.428864 6.986602 6.820310 9.900560 17 H 6.002418 4.792575 4.558906 4.774723 2.091905 18 H 4.714568 5.399093 5.730667 5.949008 9.142690 11 12 13 14 15 11 H 0.000000 12 H 1.828845 0.000000 13 C 2.097702 2.080244 0.000000 14 H 2.459325 3.045952 1.073674 0.000000 15 C 9.138386 8.131370 10.047994 10.961718 0.000000 16 H 9.982748 9.000615 10.963932 11.881961 1.073660 17 H 3.058407 2.432695 1.073654 1.822492 10.123618 18 H 9.367000 8.232445 10.071122 11.006301 1.073736 16 17 18 16 H 0.000000 17 H 11.054709 0.000000 18 H 1.822737 10.046735 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.3918808 0.4281415 0.4218168 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 175.4170768147 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.804361929 A.U. after 12 cycles Convg = 0.2474D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002932172 0.000437053 0.000271784 2 1 -0.000480267 -0.000670637 0.000233939 3 1 0.001395054 0.001051321 -0.000042020 4 6 0.000504543 0.000559745 0.000146084 5 1 0.000059770 0.000045882 -0.000072607 6 1 0.000271020 -0.001025468 0.000694634 7 6 -0.000046376 -0.000204077 -0.000577412 8 1 0.000022671 -0.000012481 -0.000020692 9 1 -0.000863140 0.000611318 -0.000149384 10 6 -0.001469181 -0.002018424 0.002173008 11 1 -0.000626570 0.000187642 0.000661678 12 1 0.001346517 -0.000361845 -0.001748191 13 6 0.000971615 0.002340833 -0.000908122 14 1 -0.000199876 0.000256027 0.000151544 15 6 0.001893679 -0.000909904 -0.000704793 16 1 -0.000049998 -0.000290423 0.000037731 17 1 0.000086737 -0.000237101 -0.000166280 18 1 0.000115976 0.000240537 0.000019100 ------------------------------------------------------------------- Cartesian Forces: Max 0.002932172 RMS 0.000920315 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001846686 RMS 0.000523888 Search for a local minimum. Step number 39 out of a maximum of 96 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 38 39 DE= -1.66D-04 DEPred=-2.98D-04 R= 5.57D-01 SS= 1.41D+00 RLast= 1.32D+00 DXNew= 3.3938D+00 3.9574D+00 Trust test= 5.57D-01 RLast= 1.32D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00011 0.00078 0.00237 0.00863 0.01128 Eigenvalues --- 0.01479 0.01965 0.02171 0.02475 0.02946 Eigenvalues --- 0.03207 0.03375 0.03888 0.04022 0.04806 Eigenvalues --- 0.05040 0.06178 0.06931 0.07166 0.07186 Eigenvalues --- 0.08126 0.11135 0.11282 0.12264 0.14168 Eigenvalues --- 0.14355 0.16065 0.16218 0.17624 0.19024 Eigenvalues --- 0.19900 0.21041 0.28509 0.36673 0.36963 Eigenvalues --- 0.37228 0.37230 0.37231 0.37237 0.37294 Eigenvalues --- 0.37728 0.38647 0.42793 0.50563 0.59566 Eigenvalues --- 0.69323 0.77082 0.82508 En-DIIS/RFO-DIIS IScMMF= 0 using points: 39 38 37 36 35 RFO step: Lambda=-6.65770895D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.39882 1.13084 1.02166 -6.51901 4.96768 Iteration 1 RMS(Cart)= 0.04161568 RMS(Int)= 0.00298707 Iteration 2 RMS(Cart)= 0.00008896 RMS(Int)= 0.00298664 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00298664 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03009 -0.00063 0.00009 -0.00074 -0.00065 2.02944 R2 2.02858 0.00010 0.00008 0.00027 0.00034 2.02893 R3 7.32720 0.00022 0.10216 -0.01471 0.08745 7.41465 R4 2.48553 0.00006 -0.00117 0.00088 -0.00029 2.48525 R5 2.02840 -0.00010 -0.00005 -0.00002 -0.00006 2.02834 R6 2.02836 0.00019 -0.00009 0.00031 0.00021 2.02857 R7 2.48638 0.00101 -0.00015 0.00059 0.00044 2.48682 R8 2.02841 -0.00003 -0.00006 0.00007 0.00001 2.02843 R9 2.02838 0.00017 -0.00007 0.00026 0.00019 2.02858 R10 7.31817 0.00025 0.10116 -0.01451 0.08664 7.40481 R11 2.03033 -0.00079 0.00011 -0.00094 -0.00082 2.02950 R12 2.02848 0.00013 -0.00001 0.00042 0.00041 2.02889 R13 2.48522 0.00040 -0.00023 0.00034 0.00011 2.48533 R14 2.02895 0.00023 -0.00017 0.00038 0.00021 2.02916 R15 2.02891 -0.00008 -0.00047 0.00061 0.00013 2.02905 R16 2.02892 0.00020 -0.00008 0.00026 0.00018 2.02910 R17 2.02907 -0.00014 -0.00036 0.00046 0.00009 2.02916 A1 2.03562 -0.00025 -0.00206 -0.00425 -0.00313 2.03249 A2 1.85049 0.00001 -0.00508 0.00399 -0.00076 1.84973 A3 2.13663 -0.00126 -0.01230 0.00212 -0.00492 2.13171 A4 0.65305 -0.00070 0.00629 -0.01308 -0.01243 0.64062 A5 2.11094 0.00151 0.01434 0.00212 0.00805 2.11898 A6 2.07924 0.00126 -0.00178 0.00500 0.01108 2.09032 A7 1.60164 0.00008 -0.01180 0.00391 -0.00785 1.59378 A8 1.08524 0.00000 -0.00118 -0.00256 -0.00670 1.07854 A9 1.99359 -0.00009 0.01469 -0.00296 0.01377 2.00736 A10 2.03247 -0.00036 -0.00047 -0.00478 -0.00251 2.02996 A11 2.13400 -0.00030 -0.00526 -0.00004 -0.00281 2.13119 A12 2.11671 0.00066 0.00572 0.00482 0.00531 2.12203 A13 2.13342 -0.00027 -0.00481 -0.00007 -0.00254 2.13087 A14 2.11832 0.00056 0.00456 0.00457 0.00446 2.12278 A15 1.93986 -0.00014 0.01471 -0.00332 0.01322 1.95309 A16 2.03145 -0.00029 0.00025 -0.00450 -0.00192 2.02953 A17 1.64720 0.00011 -0.01169 0.00432 -0.00727 1.63993 A18 1.09290 0.00007 -0.00272 -0.00203 -0.00719 1.08570 A19 1.79772 -0.00001 -0.00422 0.00300 -0.00141 1.79631 A20 0.63945 -0.00087 0.01054 -0.01483 -0.01168 0.62777 A21 2.14307 0.00152 -0.00166 0.00424 0.01206 2.15512 A22 2.03762 -0.00045 -0.00502 -0.00358 -0.00425 2.03338 A23 2.13723 -0.00140 -0.01243 0.00101 -0.00566 2.13156 A24 2.10834 0.00185 0.01744 0.00257 0.00991 2.11824 A25 2.12786 0.00056 0.00010 0.00113 0.00123 2.12909 A26 2.12818 -0.00057 0.00006 -0.00103 -0.00096 2.12722 A27 2.02714 0.00001 -0.00017 -0.00010 -0.00027 2.02687 A28 2.12813 0.00044 0.00039 0.00075 0.00114 2.12927 A29 2.12758 -0.00045 -0.00051 -0.00029 -0.00081 2.12678 A30 2.02747 0.00001 0.00013 -0.00046 -0.00033 2.02714 D1 -2.33006 0.00012 -0.02479 0.01469 -0.00903 -2.33909 D2 -0.24990 -0.00035 -0.01176 0.00752 -0.00549 -0.25539 D3 1.73932 0.00045 -0.02290 0.01356 -0.00630 1.73302 D4 1.97938 0.00037 -0.03392 0.02375 -0.00791 1.97147 D5 -2.22365 -0.00010 -0.02090 0.01657 -0.00437 -2.22802 D6 -0.23443 0.00071 -0.03204 0.02261 -0.00517 -0.23961 D7 0.16577 -0.00044 -0.03121 0.02954 -0.00467 0.16110 D8 2.24593 -0.00091 -0.01819 0.02237 -0.00113 2.24481 D9 -2.04804 -0.00010 -0.02932 0.02841 -0.00193 -2.04997 D10 0.00211 0.00000 -0.00474 0.00340 -0.00043 0.00168 D11 -3.13783 -0.00005 -0.00366 0.00169 -0.00106 -3.13889 D12 3.14031 0.00014 0.00455 -0.00132 0.00157 -3.14130 D13 0.00037 0.00009 0.00563 -0.00303 0.00094 0.00131 D14 -2.38458 -0.00007 0.00564 -0.01495 -0.00855 -2.39313 D15 0.75867 -0.00011 0.00672 -0.01666 -0.00919 0.74949 D16 1.90160 -0.00008 -0.00036 0.00034 -0.00036 1.90123 D17 -1.24112 -0.00011 -0.00219 0.00018 -0.00203 -1.24314 D18 -2.46317 -0.00022 -0.00372 0.00342 -0.00107 -2.46424 D19 0.00076 0.00009 0.00353 -0.00255 0.00106 0.00182 D20 3.14123 0.00007 0.00170 -0.00271 -0.00060 3.14063 D21 1.91918 -0.00005 0.00017 0.00052 0.00036 1.91953 D22 3.14088 0.00006 0.00230 -0.00289 -0.00024 3.14065 D23 -0.00183 0.00003 0.00047 -0.00305 -0.00190 -0.00373 D24 -1.22388 -0.00009 -0.00106 0.00019 -0.00095 -1.22483 D25 1.63182 0.00037 -0.02461 0.01690 -0.00489 1.62693 D26 -0.42096 0.00075 -0.02996 0.02073 -0.00474 -0.42569 D27 -2.14681 -0.00015 -0.02813 0.02817 -0.00141 -2.14822 D28 -2.43307 0.00007 -0.02540 0.01787 -0.00664 -2.43971 D29 1.79735 0.00044 -0.03075 0.02170 -0.00649 1.79085 D30 0.07149 -0.00046 -0.02892 0.02914 -0.00317 0.06833 D31 -0.38153 -0.00034 -0.01311 0.01076 -0.00345 -0.38498 D32 -2.43430 0.00004 -0.01847 0.01459 -0.00330 -2.43760 D33 2.12303 -0.00086 -0.01663 0.02203 0.00002 2.12305 D34 -2.38442 -0.00010 0.00590 -0.01517 -0.00863 -2.39305 D35 0.75942 -0.00015 0.00840 -0.01630 -0.00726 0.75216 D36 0.00005 0.00007 -0.00138 -0.00073 -0.00116 -0.00110 D37 -3.13929 0.00002 0.00112 -0.00187 0.00021 -3.13908 D38 -3.14094 0.00010 0.00066 0.00111 0.00017 -3.14076 D39 0.00290 0.00004 0.00316 -0.00002 0.00154 0.00444 Item Value Threshold Converged? Maximum Force 0.001847 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.111067 0.001800 NO RMS Displacement 0.041657 0.001200 NO Predicted change in Energy=-1.056746D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.608326 -2.048239 -1.247336 2 1 0 -0.609083 -1.877413 -1.601832 3 1 0 -2.169782 -1.178697 -0.962002 4 6 0 -2.172550 0.514343 1.669850 5 1 0 -2.599138 -0.249569 2.291580 6 1 0 -1.168383 0.345492 1.330016 7 6 0 -2.839754 1.598615 1.336736 8 1 0 -3.844303 1.775313 1.671164 9 1 0 -2.405166 2.358244 0.715088 10 6 0 -1.404311 4.794968 3.090911 11 1 0 -0.708999 5.174970 2.365965 12 1 0 -1.485679 3.726827 3.162764 13 6 0 -2.123897 5.589155 3.853249 14 1 0 -2.051071 6.658555 3.789251 15 6 0 -2.124884 -3.254906 -1.165450 16 1 0 -1.571927 -4.130910 -1.447951 17 1 0 -2.816271 5.204862 4.578385 18 1 0 -3.125466 -3.420288 -0.812603 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073934 0.000000 3 H 1.073662 1.825751 0.000000 4 C 3.923665 4.343827 3.129383 0.000000 5 H 4.091558 4.665710 3.410780 1.073352 0.000000 6 H 3.544889 3.721540 2.929044 1.073475 1.823667 7 C 4.636097 5.068910 3.666951 1.315969 2.094137 8 H 5.304412 5.875505 4.296948 2.093992 2.456725 9 H 4.889085 5.151196 3.921478 2.089415 3.053464 10 C 8.105029 8.196029 7.259252 4.575299 5.245369 11 H 8.126467 8.092558 7.319723 4.934370 5.744892 12 H 7.267421 7.407921 6.445608 3.608412 4.220246 13 C 9.198454 9.370283 8.306177 5.524791 6.062620 14 H 10.068340 10.198326 9.165752 6.500612 7.089822 15 C 1.315137 2.094176 2.086636 4.716825 4.605217 16 H 2.092628 2.455402 3.051087 5.626705 5.486716 17 H 9.381132 9.655330 8.477245 5.556521 5.918399 18 H 2.091226 3.055410 2.441389 4.748889 4.468382 6 7 8 9 10 6 H 0.000000 7 C 2.088982 0.000000 8 H 3.053082 1.073397 0.000000 9 H 2.441093 1.073476 1.823460 0.000000 10 C 4.791060 3.918456 4.133711 3.547375 0.000000 11 H 4.960653 4.288326 4.676595 3.679174 1.073967 12 H 3.859153 3.114030 3.405346 2.951202 1.073643 13 C 5.897093 4.771760 4.718758 4.512865 1.315179 14 H 6.832403 5.678013 5.616763 5.297974 2.092589 15 C 4.483873 5.507145 6.025437 5.926419 9.134349 16 H 5.283760 6.495331 7.055213 6.890729 10.015022 17 H 6.072966 4.849109 4.612005 4.816358 2.091465 18 H 4.754166 5.467237 5.803456 6.020308 9.256902 11 12 13 14 15 11 H 0.000000 12 H 1.826263 0.000000 13 C 2.094158 2.086231 0.000000 14 H 2.455183 3.050768 1.073786 0.000000 15 C 9.248699 8.239334 10.168813 11.082925 0.000000 16 H 10.094057 9.110991 11.085443 12.002933 1.073755 17 H 3.055535 2.441117 1.073725 1.822495 10.248773 18 H 9.477398 8.341085 10.195263 11.131687 1.073786 16 17 18 16 H 0.000000 17 H 11.181313 0.000000 18 H 1.822672 10.176030 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.4167545 0.4177640 0.4116324 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.5340678844 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.804464514 A.U. after 9 cycles Convg = 0.6905D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001747916 0.000418797 0.000118277 2 1 -0.000126260 -0.000371446 0.000070267 3 1 0.000822816 0.000441699 0.000024526 4 6 0.000250649 0.000496265 0.000006541 5 1 0.000030634 -0.000026287 0.000017142 6 1 0.000173699 -0.000510052 0.000503757 7 6 0.000147199 -0.000230682 -0.000311458 8 1 -0.000046385 -0.000006878 -0.000038797 9 1 -0.000554519 0.000279013 -0.000181200 10 6 -0.000949304 -0.001190341 0.001287855 11 1 -0.000202100 0.000175323 0.000262250 12 1 0.000679787 -0.000036954 -0.000976586 13 6 0.000611849 0.001171010 -0.000306837 14 1 -0.000070614 0.000058009 -0.000010953 15 6 0.000877827 -0.000613792 -0.000303244 16 1 0.000007745 -0.000055481 -0.000015963 17 1 -0.000001173 -0.000121490 -0.000153545 18 1 0.000096065 0.000123288 0.000007969 ------------------------------------------------------------------- Cartesian Forces: Max 0.001747916 RMS 0.000516632 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000993359 RMS 0.000283676 Search for a local minimum. Step number 40 out of a maximum of 96 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 39 40 DE= -1.03D-04 DEPred=-1.06D-04 R= 9.71D-01 SS= 1.41D+00 RLast= 1.32D-01 DXNew= 5.0454D+00 3.9547D-01 Trust test= 9.71D-01 RLast= 1.32D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00011 0.00106 0.00237 0.00926 0.01102 Eigenvalues --- 0.01452 0.01942 0.02163 0.02457 0.02941 Eigenvalues --- 0.03163 0.03334 0.03919 0.04015 0.04713 Eigenvalues --- 0.04766 0.05166 0.06911 0.07121 0.07190 Eigenvalues --- 0.08092 0.11210 0.11472 0.12221 0.14142 Eigenvalues --- 0.14419 0.15986 0.16098 0.16290 0.18412 Eigenvalues --- 0.19851 0.20998 0.28509 0.36775 0.37005 Eigenvalues --- 0.37228 0.37231 0.37231 0.37246 0.37360 Eigenvalues --- 0.37777 0.38639 0.42635 0.50552 0.59565 Eigenvalues --- 0.69287 0.77028 0.82550 En-DIIS/RFO-DIIS IScMMF= 0 using points: 40 39 38 37 36 RFO step: Lambda=-2.34652768D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.10334 -1.13731 0.20244 -2.39074 2.22229 Iteration 1 RMS(Cart)= 0.13794251 RMS(Int)= 0.00779024 Iteration 2 RMS(Cart)= 0.01097396 RMS(Int)= 0.00436787 Iteration 3 RMS(Cart)= 0.00008079 RMS(Int)= 0.00436759 Iteration 4 RMS(Cart)= 0.00000100 RMS(Int)= 0.00436759 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02944 -0.00020 -0.00083 0.00082 -0.00002 2.02943 R2 2.02893 -0.00007 0.00029 -0.00066 -0.00037 2.02855 R3 7.41465 0.00010 -0.15151 -0.00520 -0.15671 7.25794 R4 2.48525 0.00010 -0.00078 0.00071 -0.00007 2.48518 R5 2.02834 0.00002 -0.00009 0.00019 0.00010 2.02845 R6 2.02857 0.00008 0.00023 -0.00041 -0.00018 2.02840 R7 2.48682 0.00038 0.00043 -0.00041 0.00002 2.48684 R8 2.02843 0.00003 -0.00003 0.00010 0.00007 2.02850 R9 2.02858 0.00008 0.00026 -0.00045 -0.00018 2.02839 R10 7.40481 0.00012 -0.15024 -0.00499 -0.15523 7.24958 R11 2.02950 -0.00025 -0.00106 0.00104 -0.00002 2.02948 R12 2.02889 -0.00008 0.00029 -0.00070 -0.00041 2.02848 R13 2.48533 0.00010 -0.00010 0.00006 -0.00004 2.48529 R14 2.02916 0.00005 0.00020 -0.00039 -0.00018 2.02898 R15 2.02905 -0.00006 0.00014 -0.00027 -0.00013 2.02892 R16 2.02910 0.00005 0.00015 -0.00029 -0.00014 2.02896 R17 2.02916 -0.00011 -0.00007 -0.00021 -0.00027 2.02889 A1 2.03249 -0.00011 -0.00390 0.00016 -0.00406 2.02843 A2 1.84973 0.00004 -0.02607 0.00253 -0.01791 1.83182 A3 2.13171 -0.00072 -0.00525 -0.00066 0.00567 2.13738 A4 0.64062 -0.00046 0.08829 -0.00682 0.07450 0.71511 A5 2.11898 0.00083 0.00915 0.00049 -0.00161 2.11738 A6 2.09032 0.00070 -0.04935 0.00182 -0.03603 2.05429 A7 1.59378 0.00012 -0.00668 0.00211 -0.00304 1.59075 A8 1.07854 0.00016 0.04704 0.00101 0.04730 1.12584 A9 2.00736 -0.00028 -0.04037 -0.00347 -0.04301 1.96435 A10 2.02996 -0.00018 -0.00282 -0.00123 -0.00553 2.02443 A11 2.13119 -0.00011 -0.00286 0.00004 0.00077 2.13197 A12 2.12203 0.00029 0.00568 0.00119 0.00476 2.12678 A13 2.13087 -0.00011 -0.00275 0.00025 0.00067 2.13154 A14 2.12278 0.00025 0.00474 0.00128 0.00470 2.12747 A15 1.95309 -0.00032 -0.03725 -0.00310 -0.03970 1.91339 A16 2.02953 -0.00014 -0.00199 -0.00152 -0.00537 2.02416 A17 1.63993 0.00015 -0.00806 0.00339 -0.00333 1.63660 A18 1.08570 0.00020 0.04467 0.00197 0.04625 1.13196 A19 1.79631 0.00004 -0.02416 0.00188 -0.01765 1.77866 A20 0.62777 -0.00053 0.09217 -0.00785 0.07535 0.70311 A21 2.15512 0.00081 -0.05282 0.00111 -0.03719 2.11793 A22 2.03338 -0.00023 -0.00548 0.00034 -0.00278 2.03060 A23 2.13156 -0.00077 -0.00549 -0.00098 0.00600 2.13757 A24 2.11824 0.00099 0.01098 0.00063 -0.00322 2.11502 A25 2.12909 0.00017 0.00176 -0.00119 0.00057 2.12966 A26 2.12722 -0.00024 -0.00111 0.00076 -0.00035 2.12687 A27 2.02687 0.00007 -0.00065 0.00044 -0.00022 2.02666 A28 2.12927 0.00010 0.00155 -0.00120 0.00035 2.12962 A29 2.12678 -0.00017 -0.00143 0.00136 -0.00007 2.12671 A30 2.02714 0.00006 -0.00011 -0.00016 -0.00028 2.02686 D1 -2.33909 0.00008 -0.13227 0.00204 -0.12816 -2.46725 D2 -0.25539 -0.00024 -0.14749 -0.00094 -0.14487 -0.40026 D3 1.73302 0.00025 -0.11985 0.00204 -0.11231 1.62071 D4 1.97147 0.00021 -0.13077 0.00338 -0.12682 1.84464 D5 -2.22802 -0.00011 -0.14599 0.00040 -0.14353 -2.37154 D6 -0.23961 0.00038 -0.11835 0.00338 -0.11097 -0.35058 D7 0.16110 -0.00021 -0.18126 0.00658 -0.18224 -0.02114 D8 2.24481 -0.00053 -0.19649 0.00361 -0.19894 2.04586 D9 -2.04997 -0.00004 -0.16885 0.00658 -0.16639 -2.21636 D10 0.00168 -0.00002 -0.00135 -0.00051 0.00014 0.00182 D11 -3.13889 -0.00003 -0.00143 -0.00042 0.00014 -3.13874 D12 -3.14130 0.00010 0.00263 0.00029 0.00053 -3.14078 D13 0.00131 0.00009 0.00255 0.00038 0.00053 0.00184 D14 -2.39313 -0.00009 0.08390 -0.00720 0.07709 -2.31603 D15 0.74949 -0.00010 0.08381 -0.00711 0.07710 0.82659 D16 1.90123 -0.00008 -0.03457 -0.00314 -0.03790 1.86333 D17 -1.24314 -0.00007 -0.03855 0.00012 -0.03822 -1.28136 D18 -2.46424 -0.00020 -0.07270 -0.00091 -0.07339 -2.53763 D19 0.00182 0.00007 0.00388 -0.00321 0.00013 0.00195 D20 3.14063 0.00008 -0.00010 0.00004 -0.00019 3.14044 D21 1.91953 -0.00005 -0.03425 -0.00098 -0.03536 1.88417 D22 3.14065 0.00006 0.00192 -0.00328 -0.00145 3.13919 D23 -0.00373 0.00007 -0.00206 -0.00003 -0.00177 -0.00550 D24 -1.22483 -0.00006 -0.03621 -0.00106 -0.03695 -1.26177 D25 1.62693 0.00021 -0.09992 0.00559 -0.08954 1.53739 D26 -0.42569 0.00041 -0.08627 0.00407 -0.07738 -0.50307 D27 -2.14822 -0.00004 -0.14914 0.00799 -0.14637 -2.29459 D28 -2.43971 0.00004 -0.11326 0.00656 -0.10502 -2.54473 D29 1.79085 0.00025 -0.09961 0.00504 -0.09286 1.69799 D30 0.06833 -0.00021 -0.16248 0.00895 -0.16185 -0.09353 D31 -0.38498 -0.00025 -0.12377 0.00252 -0.11775 -0.50273 D32 -2.43760 -0.00004 -0.11012 0.00100 -0.10559 -2.54319 D33 2.12305 -0.00050 -0.17299 0.00491 -0.17458 1.94847 D34 -2.39305 -0.00007 0.08773 -0.00584 0.08209 -2.31095 D35 0.75216 -0.00017 0.08838 -0.00695 0.08163 0.83379 D36 -0.00110 0.00007 0.00053 -0.00183 0.00072 -0.00038 D37 -3.13908 -0.00003 0.00117 -0.00294 0.00026 -3.13882 D38 -3.14076 0.00011 -0.00052 0.00328 0.00052 -3.14024 D39 0.00444 0.00001 0.00012 0.00217 0.00006 0.00450 Item Value Threshold Converged? Maximum Force 0.000993 0.000450 NO RMS Force 0.000284 0.000300 YES Maximum Displacement 0.398265 0.001800 NO RMS Displacement 0.138602 0.001200 NO Predicted change in Energy=-5.286712D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.719443 -1.951593 -1.258658 2 1 0 -0.776814 -1.704885 -1.710214 3 1 0 -2.343977 -1.123506 -0.981971 4 6 0 -2.114976 0.542197 1.635444 5 1 0 -2.546308 -0.217320 2.259375 6 1 0 -1.106961 0.367619 1.310524 7 6 0 -2.780879 1.621520 1.284116 8 1 0 -3.789744 1.799488 1.604712 9 1 0 -2.345107 2.378980 0.660819 10 6 0 -1.381395 4.664921 3.153998 11 1 0 -0.595208 4.986532 2.496841 12 1 0 -1.491579 3.604849 3.281858 13 6 0 -2.174598 5.511580 3.773381 14 1 0 -2.077232 6.574198 3.654334 15 6 0 -2.099545 -3.193462 -1.051841 16 1 0 -1.483712 -4.029996 -1.323414 17 1 0 -2.956060 5.179198 4.430330 18 1 0 -3.045450 -3.428997 -0.601850 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073926 0.000000 3 H 1.073465 1.823277 0.000000 4 C 3.840737 4.246584 3.110927 0.000000 5 H 4.008487 4.593647 3.371711 1.073408 0.000000 6 H 3.514907 3.678196 3.001532 1.073380 1.820493 7 C 4.512148 4.903800 3.586252 1.315977 2.094633 8 H 5.153217 5.687452 4.162339 2.094414 2.458095 9 H 4.778045 4.975871 3.868614 2.092039 3.055591 10 C 7.960155 8.037444 7.179045 4.454324 5.098397 11 H 7.969019 7.906159 7.245198 4.775334 5.562667 12 H 7.179293 7.322905 6.423718 3.532583 4.094740 13 C 9.012632 9.170659 8.164951 5.410093 5.937228 14 H 9.846554 9.950512 8.990057 6.361005 6.949148 15 C 1.315100 2.097363 2.085508 4.601834 4.474502 16 H 2.092731 2.460785 3.050299 5.482543 5.338725 17 H 9.205542 9.478713 8.330170 5.479106 5.831240 18 H 2.091031 3.057407 2.439640 4.652058 4.330199 6 7 8 9 10 6 H 0.000000 7 C 2.091642 0.000000 8 H 3.055179 1.073435 0.000000 9 H 2.449632 1.073379 1.820363 0.000000 10 C 4.684071 3.836314 4.051066 3.517130 0.000000 11 H 4.796207 4.191798 4.599805 3.637644 1.073955 12 H 3.809691 3.096266 3.369527 3.016805 1.073425 13 C 5.802228 4.657960 4.592543 4.419310 1.315157 14 H 6.704961 5.535529 5.470970 5.160692 2.092813 15 C 4.387172 5.394901 5.902846 5.834862 8.941979 16 H 5.139901 6.357789 6.919146 6.764182 9.780556 17 H 6.025252 4.752519 4.483480 4.735367 2.091190 18 H 4.672173 5.397646 5.723630 5.984765 9.076727 11 12 13 14 15 11 H 0.000000 12 H 1.824495 0.000000 13 C 2.097547 2.084163 0.000000 14 H 2.461071 3.049388 1.073690 0.000000 15 C 9.042592 8.085023 9.953198 10.842313 0.000000 16 H 9.832679 8.916246 10.839572 11.729415 1.073682 17 H 3.057634 2.437678 1.073659 1.822233 10.044364 18 H 9.296596 8.183684 9.991744 10.914049 1.073641 16 17 18 16 H 0.000000 17 H 10.958223 0.000000 18 H 1.822328 9.971552 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.8122103 0.4346168 0.4301658 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 176.1035513712 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.804438374 A.U. after 12 cycles Convg = 0.1548D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002278758 0.000867890 0.000292449 2 1 0.000036700 -0.001020811 0.000075424 3 1 0.000764185 0.000639381 0.000039245 4 6 0.000351769 0.000037000 0.000217730 5 1 -0.000341032 0.000146555 0.000065920 6 1 0.000166078 0.000033451 0.000122096 7 6 -0.000263493 0.000020247 -0.000418589 8 1 -0.000088945 -0.000310393 0.000217626 9 1 0.000048355 -0.000000985 -0.000156675 10 6 -0.001212904 -0.001843746 0.001636302 11 1 -0.000447897 0.000740887 0.000341085 12 1 0.000870870 -0.000256155 -0.001088210 13 6 0.000954930 0.001584573 -0.000632592 14 1 -0.000059636 0.000165936 -0.000023871 15 6 0.001448819 -0.000661284 -0.000572893 16 1 0.000059686 -0.000129267 -0.000027076 17 1 0.000008940 -0.000177010 -0.000116342 18 1 -0.000017666 0.000163730 0.000028371 ------------------------------------------------------------------- Cartesian Forces: Max 0.002278758 RMS 0.000695114 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001356599 RMS 0.000380621 Search for a local minimum. Step number 41 out of a maximum of 96 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 40 41 DE= 2.61D-05 DEPred=-5.29D-05 R=-4.94D-01 Trust test=-4.94D-01 RLast= 6.66D-01 DXMaxT set to 1.50D+00 ITU= -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00012 0.00107 0.00237 0.00770 0.01261 Eigenvalues --- 0.01443 0.02061 0.02227 0.02517 0.02964 Eigenvalues --- 0.03292 0.03725 0.03951 0.04136 0.04592 Eigenvalues --- 0.04992 0.05260 0.07055 0.07173 0.07381 Eigenvalues --- 0.08600 0.10817 0.10891 0.12021 0.13932 Eigenvalues --- 0.14012 0.16057 0.16213 0.16540 0.17736 Eigenvalues --- 0.20063 0.21158 0.28509 0.36678 0.36961 Eigenvalues --- 0.37228 0.37229 0.37231 0.37237 0.37291 Eigenvalues --- 0.37724 0.38657 0.42549 0.50558 0.59565 Eigenvalues --- 0.69249 0.77064 0.82514 En-DIIS/RFO-DIIS IScMMF= 0 using points: 41 40 39 38 37 RFO step: Lambda=-3.89755232D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.79667 1.18130 -0.99482 0.20094 -0.18408 Iteration 1 RMS(Cart)= 0.08981882 RMS(Int)= 0.00263868 Iteration 2 RMS(Cart)= 0.00518906 RMS(Int)= 0.00054982 Iteration 3 RMS(Cart)= 0.00002069 RMS(Int)= 0.00054973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00054973 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02943 -0.00023 -0.00059 0.00065 0.00006 2.02949 R2 2.02855 0.00006 0.00044 -0.00033 0.00011 2.02866 R3 7.25794 0.00022 0.14812 -0.03552 0.11260 7.37055 R4 2.48518 0.00007 -0.00015 0.00024 0.00009 2.48527 R5 2.02845 0.00007 -0.00010 0.00013 0.00003 2.02848 R6 2.02840 0.00011 0.00023 -0.00035 -0.00013 2.02827 R7 2.48684 0.00010 0.00047 -0.00043 0.00004 2.48687 R8 2.02850 0.00010 -0.00002 0.00003 0.00001 2.02851 R9 2.02839 0.00011 0.00021 -0.00034 -0.00012 2.02827 R10 7.24958 0.00027 0.14687 -0.03472 0.11215 7.36173 R11 2.02948 -0.00031 -0.00076 0.00080 0.00004 2.02952 R12 2.02848 0.00003 0.00050 -0.00049 0.00001 2.02849 R13 2.48529 0.00010 0.00009 -0.00017 -0.00008 2.48521 R14 2.02898 0.00016 0.00026 -0.00036 -0.00010 2.02888 R15 2.02892 -0.00002 0.00013 -0.00043 -0.00031 2.02862 R16 2.02896 0.00014 0.00021 -0.00024 -0.00003 2.02893 R17 2.02889 -0.00001 0.00016 -0.00044 -0.00029 2.02860 A1 2.02843 0.00016 -0.00174 0.00190 0.00120 2.02963 A2 1.83182 0.00033 0.01355 0.00652 0.01877 1.85059 A3 2.13738 -0.00124 -0.00724 -0.00398 -0.01255 2.12483 A4 0.71511 -0.00062 -0.06031 -0.00589 -0.06593 0.64918 A5 2.11738 0.00108 0.00898 0.00208 0.01134 2.12872 A6 2.05429 0.00090 0.03280 -0.00128 0.03081 2.08510 A7 1.59075 0.00021 -0.00177 0.00571 0.00369 1.59443 A8 1.12584 0.00019 -0.03189 0.00624 -0.02635 1.09950 A9 1.96435 -0.00027 0.03221 -0.01186 0.02072 1.98507 A10 2.02443 0.00017 -0.00091 0.00095 0.00106 2.02548 A11 2.13197 -0.00022 -0.00328 -0.00054 -0.00376 2.12820 A12 2.12678 0.00005 0.00420 -0.00041 0.00270 2.12948 A13 2.13154 -0.00020 -0.00301 -0.00064 -0.00357 2.12798 A14 2.12747 0.00002 0.00331 -0.00034 0.00189 2.12937 A15 1.91339 -0.00027 0.02968 -0.01180 0.01825 1.93164 A16 2.02416 0.00019 -0.00030 0.00098 0.00167 2.02583 A17 1.63660 0.00021 -0.00096 0.00628 0.00511 1.64171 A18 1.13196 0.00017 -0.03159 0.00622 -0.02597 1.10599 A19 1.77866 0.00029 0.01329 0.00702 0.01903 1.79768 A20 0.70311 -0.00074 -0.06009 -0.00617 -0.06594 0.63717 A21 2.11793 0.00110 0.03488 -0.00170 0.03212 2.15005 A22 2.03060 -0.00004 -0.00346 0.00118 -0.00148 2.02912 A23 2.13757 -0.00132 -0.00793 -0.00412 -0.01351 2.12406 A24 2.11502 0.00136 0.01139 0.00293 0.01497 2.12999 A25 2.12966 0.00020 0.00101 -0.00039 0.00063 2.13028 A26 2.12687 -0.00029 -0.00078 0.00036 -0.00041 2.12646 A27 2.02666 0.00009 -0.00024 0.00003 -0.00021 2.02644 A28 2.12962 0.00015 0.00100 -0.00040 0.00060 2.13022 A29 2.12671 -0.00024 -0.00070 0.00065 -0.00005 2.12666 A30 2.02686 0.00009 -0.00030 -0.00025 -0.00055 2.02631 D1 -2.46725 0.00009 0.07299 -0.00087 0.07175 -2.39550 D2 -0.40026 0.00013 0.08295 -0.00430 0.07736 -0.32290 D3 1.62071 0.00032 0.06691 0.00057 0.06706 1.68777 D4 1.84464 0.00010 0.07554 0.00245 0.07847 1.92312 D5 -2.37154 0.00014 0.08549 -0.00098 0.08408 -2.28746 D6 -0.35058 0.00033 0.06945 0.00389 0.07378 -0.27679 D7 -0.02114 -0.00050 0.10908 -0.00091 0.10903 0.08789 D8 2.04586 -0.00047 0.11904 -0.00434 0.11463 2.16049 D9 -2.21636 -0.00028 0.10300 0.00053 0.10434 -2.11202 D10 0.00182 0.00003 -0.00109 -0.00105 -0.00252 -0.00070 D11 -3.13874 0.00002 -0.00137 -0.00063 -0.00238 -3.14112 D12 -3.14078 0.00011 0.00169 0.00146 0.00332 -3.13746 D13 0.00184 0.00010 0.00141 0.00188 0.00346 0.00530 D14 -2.31603 -0.00015 -0.05753 -0.00561 -0.06294 -2.37897 D15 0.82659 -0.00016 -0.05781 -0.00520 -0.06280 0.76379 D16 1.86333 -0.00004 0.02203 -0.00169 0.02026 1.88360 D17 -1.28136 -0.00004 0.02030 -0.00195 0.01829 -1.26307 D18 -2.53763 -0.00010 0.04238 -0.00295 0.03915 -2.49848 D19 0.00195 0.00003 0.00099 0.00027 0.00141 0.00336 D20 3.14044 0.00003 -0.00074 0.00002 -0.00057 3.13988 D21 1.88417 -0.00003 0.02135 -0.00098 0.02029 1.90447 D22 3.13919 0.00005 0.00031 -0.00050 -0.00005 3.13914 D23 -0.00550 0.00005 -0.00142 -0.00076 -0.00203 -0.00753 D24 -1.26177 -0.00001 0.02067 -0.00176 0.01883 -1.24294 D25 1.53739 0.00026 0.05538 0.00510 0.06010 1.59749 D26 -0.50307 0.00040 0.05163 0.00952 0.06149 -0.44159 D27 -2.29459 -0.00032 0.09321 0.00526 0.09939 -2.19520 D28 -2.54473 0.00004 0.06208 0.00342 0.06513 -2.47960 D29 1.69799 0.00018 0.05833 0.00785 0.06652 1.76451 D30 -0.09353 -0.00053 0.09991 0.00359 0.10443 0.01090 D31 -0.50273 0.00012 0.06974 0.00039 0.06886 -0.43387 D32 -2.54319 0.00025 0.06598 0.00482 0.07025 -2.47295 D33 1.94847 -0.00046 0.10756 0.00056 0.10815 2.05662 D34 -2.31095 -0.00012 -0.06079 -0.00492 -0.06549 -2.37644 D35 0.83379 -0.00021 -0.05958 -0.00598 -0.06534 0.76845 D36 -0.00038 0.00010 -0.00100 -0.00021 -0.00160 -0.00198 D37 -3.13882 0.00002 0.00021 -0.00127 -0.00144 -3.14027 D38 -3.14024 0.00011 -0.00015 0.00213 0.00213 -3.13811 D39 0.00450 0.00003 0.00106 0.00107 0.00228 0.00679 Item Value Threshold Converged? Maximum Force 0.001357 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.250344 0.001800 NO RMS Displacement 0.091709 0.001200 NO Predicted change in Energy=-7.572527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.651842 -2.019235 -1.252723 2 1 0 -0.675263 -1.823678 -1.654512 3 1 0 -2.224539 -1.161042 -0.956117 4 6 0 -2.149351 0.529405 1.657509 5 1 0 -2.581044 -0.229327 2.282174 6 1 0 -1.142329 0.353894 1.330239 7 6 0 -2.818249 1.607734 1.308754 8 1 0 -3.826138 1.780803 1.635066 9 1 0 -2.387129 2.367783 0.685486 10 6 0 -1.398553 4.752100 3.118059 11 1 0 -0.664862 5.119009 2.424877 12 1 0 -1.493343 3.685210 3.188847 13 6 0 -2.141574 5.567567 3.833922 14 1 0 -2.049167 6.634735 3.761027 15 6 0 -2.115962 -3.243338 -1.127122 16 1 0 -1.542926 -4.102811 -1.419854 17 1 0 -2.874727 5.203232 4.528288 18 1 0 -3.091991 -3.440718 -0.726138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073957 0.000000 3 H 1.073523 1.824033 0.000000 4 C 3.900325 4.321970 3.113568 0.000000 5 H 4.069727 4.655261 3.388469 1.073424 0.000000 6 H 3.544437 3.724072 2.948497 1.073314 1.821051 7 C 4.590923 5.014770 3.626052 1.315996 2.092512 8 H 5.244729 5.808754 4.234833 2.092394 2.451455 9 H 4.852137 5.096511 3.895370 2.093084 3.054832 10 C 8.063428 8.157294 7.228168 4.530790 5.187640 11 H 8.090327 8.052479 7.300874 4.884365 5.683029 12 H 7.231415 7.380734 6.418843 3.568536 4.162782 13 C 9.147314 9.322203 8.259875 5.488161 6.017062 14 H 10.009334 10.137082 9.113526 6.458319 7.041680 15 C 1.315147 2.090261 2.092125 4.689230 4.574261 16 H 2.093104 2.449970 3.055102 5.594224 5.457708 17 H 9.331643 9.614683 8.426472 5.532829 5.885914 18 H 2.090917 3.052421 2.449956 4.725698 4.429903 6 7 8 9 10 6 H 0.000000 7 C 2.093151 0.000000 8 H 3.054803 1.073440 0.000000 9 H 2.453770 1.073313 1.821261 0.000000 10 C 4.754595 3.895659 4.113519 3.546781 0.000000 11 H 4.912487 4.267535 4.664877 3.682517 1.073976 12 H 3.830836 3.099361 3.388647 2.966696 1.073429 13 C 5.869353 4.744959 4.691726 4.495727 1.315114 14 H 6.795591 5.645873 5.589096 5.270678 2.093089 15 C 4.463929 5.473536 5.983008 5.902861 9.080929 16 H 5.252210 6.456165 7.011598 6.856656 9.951027 17 H 6.061749 4.826614 4.581368 4.800484 2.090778 18 H 4.735921 5.450008 5.777417 6.018987 9.206946 11 12 13 14 15 11 H 0.000000 12 H 1.823680 0.000000 13 C 2.089806 2.092747 0.000000 14 H 2.449291 3.055491 1.073639 0.000000 15 C 9.200611 8.186576 10.111610 11.021561 0.000000 16 H 10.029701 9.049633 11.021649 11.932842 1.073665 17 H 3.052037 2.450859 1.073497 1.821933 10.193328 18 H 9.438686 8.286233 10.141333 11.078669 1.073489 16 17 18 16 H 0.000000 17 H 11.124591 0.000000 18 H 1.821870 10.118008 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.6438500 0.4222603 0.4167888 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.9918266779 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.804545553 A.U. after 12 cycles Convg = 0.8986D-09 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000061647 -0.000038207 -0.000015700 2 1 -0.000032209 0.000028962 -0.000096774 3 1 0.000123055 -0.000127374 0.000019046 4 6 0.000023976 -0.000096742 0.000136072 5 1 -0.000072891 -0.000010695 0.000101160 6 1 0.000252909 0.000215239 0.000167880 7 6 -0.000144212 -0.000004469 -0.000086009 8 1 -0.000119343 -0.000058436 0.000009815 9 1 0.000030350 -0.000067308 -0.000322592 10 6 -0.000010132 0.000115772 -0.000032144 11 1 0.000108136 -0.000045304 0.000046989 12 1 -0.000008114 0.000145138 -0.000093002 13 6 0.000074683 -0.000075570 0.000271885 14 1 0.000128062 0.000053578 -0.000136545 15 6 -0.000054354 -0.000036849 -0.000021492 16 1 0.000154010 0.000072182 -0.000120723 17 1 -0.000213275 -0.000098597 0.000050663 18 1 -0.000179003 0.000028682 0.000121470 ------------------------------------------------------------------- Cartesian Forces: Max 0.000322592 RMS 0.000115760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000473847 RMS 0.000131769 Search for a local minimum. Step number 42 out of a maximum of 96 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 39 40 41 42 DE= -1.07D-04 DEPred=-7.57D-05 R= 1.42D+00 SS= 1.41D+00 RLast= 4.33D-01 DXNew= 2.5227D+00 1.2992D+00 Trust test= 1.42D+00 RLast= 4.33D-01 DXMaxT set to 1.50D+00 ITU= 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 ITU= 1 0 Eigenvalues --- 0.00012 0.00102 0.00231 0.00570 0.01141 Eigenvalues --- 0.01305 0.02004 0.02192 0.02475 0.02941 Eigenvalues --- 0.03040 0.03307 0.03586 0.04000 0.04108 Eigenvalues --- 0.04862 0.05138 0.06996 0.07090 0.07402 Eigenvalues --- 0.08371 0.11020 0.11231 0.12715 0.14207 Eigenvalues --- 0.14362 0.14837 0.16074 0.16243 0.19505 Eigenvalues --- 0.20486 0.21084 0.28509 0.36757 0.37064 Eigenvalues --- 0.37228 0.37230 0.37231 0.37243 0.37327 Eigenvalues --- 0.37880 0.38855 0.42422 0.50933 0.59568 Eigenvalues --- 0.69328 0.77191 0.82523 En-DIIS/RFO-DIIS IScMMF= 0 using points: 42 41 40 39 38 RFO step: Lambda=-5.93032595D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.03611 0.25285 -0.21721 -0.20942 0.13766 Iteration 1 RMS(Cart)= 0.05647735 RMS(Int)= 0.00131155 Iteration 2 RMS(Cart)= 0.00203075 RMS(Int)= 0.00011132 Iteration 3 RMS(Cart)= 0.00000270 RMS(Int)= 0.00011131 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011131 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02949 0.00001 -0.00011 0.00048 0.00037 2.02985 R2 2.02866 -0.00016 -0.00005 -0.00003 -0.00008 2.02858 R3 7.37055 0.00013 0.04304 0.00425 0.04729 7.41783 R4 2.48527 -0.00003 -0.00004 0.00063 0.00059 2.48585 R5 2.02848 0.00010 0.00007 0.00002 0.00009 2.02857 R6 2.02827 0.00015 -0.00004 0.00018 0.00015 2.02842 R7 2.48687 0.00013 -0.00002 -0.00014 -0.00016 2.48671 R8 2.02851 0.00011 0.00007 -0.00003 0.00004 2.02855 R9 2.02827 0.00015 -0.00004 0.00017 0.00013 2.02840 R10 7.36173 0.00016 0.04252 0.00472 0.04724 7.40897 R11 2.02952 0.00003 -0.00014 0.00066 0.00052 2.03004 R12 2.02849 -0.00015 -0.00006 -0.00015 -0.00021 2.02827 R13 2.48521 0.00003 -0.00005 0.00021 0.00016 2.48537 R14 2.02888 0.00007 -0.00004 -0.00006 -0.00010 2.02879 R15 2.02862 0.00021 0.00000 -0.00033 -0.00033 2.02829 R16 2.02893 0.00006 -0.00001 0.00008 0.00007 2.02900 R17 2.02860 0.00020 -0.00004 -0.00031 -0.00035 2.02825 A1 2.02963 -0.00001 -0.00206 -0.00005 -0.00228 2.02735 A2 1.85059 0.00005 -0.01090 0.00646 -0.00426 1.84632 A3 2.12483 -0.00004 -0.00143 -0.00060 -0.00180 2.12303 A4 0.64918 -0.00012 0.02519 -0.01610 0.00900 0.65819 A5 2.12872 0.00005 0.00349 0.00065 0.00408 2.13280 A6 2.08510 0.00006 -0.00589 0.00529 -0.00052 2.08459 A7 1.59443 0.00017 -0.01199 0.00351 -0.00863 1.58581 A8 1.09950 0.00038 0.01237 0.00237 0.01467 1.11417 A9 1.98507 -0.00047 0.00070 -0.00561 -0.00498 1.98010 A10 2.02548 0.00012 -0.00225 0.00005 -0.00199 2.02349 A11 2.12820 0.00007 -0.00119 0.00019 -0.00126 2.12694 A12 2.12948 -0.00019 0.00344 -0.00025 0.00325 2.13273 A13 2.12798 0.00006 -0.00113 -0.00008 -0.00144 2.12653 A14 2.12937 -0.00016 0.00307 0.00004 0.00313 2.13249 A15 1.93164 -0.00047 0.00165 -0.00601 -0.00441 1.92723 A16 2.02583 0.00010 -0.00194 0.00004 -0.00168 2.02415 A17 1.64171 0.00018 -0.01177 0.00422 -0.00767 1.63404 A18 1.10599 0.00035 0.01122 0.00193 0.01306 1.11905 A19 1.79768 0.00005 -0.01149 0.00696 -0.00436 1.79332 A20 0.63717 -0.00012 0.02659 -0.01639 0.01010 0.64727 A21 2.15005 0.00002 -0.00536 0.00622 0.00097 2.15102 A22 2.02912 -0.00003 -0.00243 -0.00008 -0.00267 2.02645 A23 2.12406 0.00000 -0.00144 -0.00015 -0.00135 2.12271 A24 2.12999 0.00003 0.00388 0.00025 0.00403 2.13402 A25 2.13028 -0.00022 0.00034 -0.00035 -0.00002 2.13026 A26 2.12646 0.00008 -0.00019 -0.00021 -0.00040 2.12606 A27 2.02644 0.00014 -0.00015 0.00056 0.00041 2.02686 A28 2.13022 -0.00021 0.00026 -0.00017 0.00009 2.13030 A29 2.12666 0.00004 0.00002 -0.00016 -0.00014 2.12652 A30 2.02631 0.00018 -0.00028 0.00033 0.00005 2.02636 D1 -2.39550 -0.00004 -0.06810 -0.00774 -0.07555 -2.47105 D2 -0.32290 -0.00009 -0.06653 -0.01027 -0.07671 -0.39960 D3 1.68777 -0.00005 -0.05972 -0.00797 -0.06766 1.62011 D4 1.92312 0.00001 -0.07228 -0.00303 -0.07518 1.84793 D5 -2.28746 -0.00005 -0.07071 -0.00556 -0.07634 -2.36380 D6 -0.27679 0.00000 -0.06389 -0.00326 -0.06729 -0.34408 D7 0.08789 0.00003 -0.09062 0.00598 -0.08460 0.00329 D8 2.16049 -0.00003 -0.08905 0.00345 -0.08576 2.07474 D9 -2.11202 0.00002 -0.08223 0.00575 -0.07671 -2.18873 D10 -0.00070 0.00001 -0.00083 0.00182 0.00109 0.00039 D11 -3.14112 0.00002 -0.00102 0.00164 0.00071 -3.14041 D12 -3.13746 0.00001 0.00113 0.00011 0.00119 -3.13627 D13 0.00530 0.00001 0.00094 -0.00007 0.00081 0.00611 D14 -2.37897 -0.00011 0.02976 -0.01730 0.01241 -2.36656 D15 0.76379 -0.00010 0.02956 -0.01748 0.01203 0.77582 D16 1.88360 -0.00008 -0.01660 0.00007 -0.01654 1.86706 D17 -1.26307 -0.00003 -0.01719 0.00002 -0.01719 -1.28027 D18 -2.49848 -0.00017 -0.03182 0.00089 -0.03101 -2.52949 D19 0.00336 0.00003 0.00010 -0.00034 -0.00019 0.00317 D20 3.13988 0.00007 -0.00050 -0.00039 -0.00085 3.13903 D21 1.90447 -0.00006 -0.01513 0.00048 -0.01466 1.88981 D22 3.13914 0.00009 -0.00057 -0.00002 -0.00055 3.13859 D23 -0.00753 0.00013 -0.00116 -0.00007 -0.00120 -0.00874 D24 -1.24294 -0.00001 -0.01579 0.00081 -0.01502 -1.25796 D25 1.59749 -0.00005 -0.05061 -0.00210 -0.05266 1.54483 D26 -0.44159 0.00002 -0.05055 0.00079 -0.04987 -0.49146 D27 -2.19520 0.00005 -0.07451 0.01496 -0.05977 -2.25497 D28 -2.47960 -0.00005 -0.05791 -0.00219 -0.05981 -2.53940 D29 1.76451 0.00001 -0.05785 0.00070 -0.05702 1.70750 D30 0.01090 0.00004 -0.08181 0.01487 -0.06691 -0.05601 D31 -0.43387 -0.00010 -0.05541 -0.00472 -0.06004 -0.49392 D32 -2.47295 -0.00003 -0.05535 -0.00183 -0.05725 -2.53020 D33 2.05662 -0.00001 -0.07931 0.01235 -0.06715 1.98948 D34 -2.37644 -0.00008 0.03255 -0.02056 0.01193 -2.36451 D35 0.76845 -0.00015 0.03247 -0.01950 0.01291 0.78137 D36 -0.00198 0.00005 -0.00001 0.00267 0.00277 0.00079 D37 -3.14027 -0.00002 -0.00009 0.00373 0.00374 -3.13652 D38 -3.13811 0.00005 0.00039 -0.00209 -0.00175 -3.13986 D39 0.00679 -0.00002 0.00031 -0.00103 -0.00077 0.00602 Item Value Threshold Converged? Maximum Force 0.000474 0.000450 NO RMS Force 0.000132 0.000300 YES Maximum Displacement 0.178585 0.001800 NO RMS Displacement 0.056312 0.001200 NO Predicted change in Energy=-2.619856D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.697527 -2.037958 -1.287281 2 1 0 -0.753088 -1.803735 -1.742228 3 1 0 -2.292797 -1.201078 -0.974800 4 6 0 -2.139532 0.537085 1.642250 5 1 0 -2.577581 -0.220641 2.263787 6 1 0 -1.131955 0.355306 1.319893 7 6 0 -2.803036 1.618555 1.293237 8 1 0 -3.811566 1.793291 1.616735 9 1 0 -2.369288 2.380452 0.673942 10 6 0 -1.392306 4.755789 3.174501 11 1 0 -0.610773 5.093489 2.519381 12 1 0 -1.514625 3.692506 3.254968 13 6 0 -2.151775 5.602011 3.835463 14 1 0 -2.027402 6.665035 3.751181 15 6 0 -2.093743 -3.281196 -1.120554 16 1 0 -1.494338 -4.116666 -1.429641 17 1 0 -2.930460 5.267948 4.494305 18 1 0 -3.037198 -3.518871 -0.667358 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074152 0.000000 3 H 1.073481 1.822868 0.000000 4 C 3.925349 4.342391 3.145417 0.000000 5 H 4.084999 4.677940 3.395703 1.073473 0.000000 6 H 3.583984 3.765844 3.005911 1.073391 1.820024 7 C 4.609915 5.012824 3.654403 1.315913 2.091755 8 H 5.251756 5.794439 4.241339 2.091508 2.448942 9 H 4.880575 5.094841 3.943546 2.094854 3.055598 10 C 8.133613 8.222541 7.315179 4.550122 5.196069 11 H 8.156546 8.108839 7.393245 4.885415 5.672182 12 H 7.314622 7.467301 6.514879 3.598340 4.174331 13 C 9.209667 9.376142 8.333098 5.519403 6.046053 14 H 10.061660 10.174551 9.180471 6.481661 7.065944 15 C 1.315457 2.089671 2.094699 4.713221 4.588558 16 H 2.093461 2.448839 3.056972 5.613393 5.476663 17 H 9.398038 9.676983 8.495058 5.580399 5.935010 18 H 2.090963 3.051917 2.453736 4.752985 4.436347 6 7 8 9 10 6 H 0.000000 7 C 2.094999 0.000000 8 H 3.055525 1.073460 0.000000 9 H 2.459565 1.073383 1.820380 0.000000 10 C 4.782427 3.920657 4.129872 3.584621 0.000000 11 H 4.915362 4.287728 4.685206 3.722712 1.074252 12 H 3.876578 3.132038 3.400994 3.018879 1.073317 13 C 5.907287 4.770217 4.709990 4.518956 1.315202 14 H 6.820972 5.666573 5.610079 5.286202 2.093114 15 C 4.483856 5.507908 6.016152 5.945621 9.139620 16 H 5.262109 6.482247 7.041132 6.884994 9.996449 17 H 6.119278 4.856042 4.596738 4.821589 2.090481 18 H 4.752722 5.503809 5.834020 6.086641 9.270143 11 12 13 14 15 11 H 0.000000 12 H 1.822304 0.000000 13 C 2.089343 2.095028 0.000000 14 H 2.448250 3.056975 1.073588 0.000000 15 C 9.251145 8.253066 10.172357 11.075456 0.000000 16 H 10.059941 9.106544 11.072770 11.973727 1.073699 17 H 3.051510 2.454091 1.073323 1.821977 10.262291 18 H 9.498188 8.349061 10.210282 11.146977 1.073305 16 17 18 16 H 0.000000 17 H 11.190468 0.000000 18 H 1.821772 10.191287 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.8155202 0.4164862 0.4118571 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.5450421669 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.804571668 A.U. after 10 cycles Convg = 0.2240D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000521810 -0.000386862 -0.000266176 2 1 -0.000091533 0.000028426 -0.000023177 3 1 -0.000157375 -0.000333964 0.000143010 4 6 0.000094870 -0.000413113 0.000167643 5 1 -0.000136746 -0.000007678 0.000117275 6 1 0.000186131 0.000521570 0.000011569 7 6 -0.000282102 0.000229340 -0.000019028 8 1 -0.000164643 -0.000066850 0.000037422 9 1 0.000274634 -0.000290231 -0.000310599 10 6 0.000747055 0.000551287 -0.000209260 11 1 -0.000125584 -0.000060795 -0.000007463 12 1 -0.000402355 0.000109416 0.000063607 13 6 0.000088723 -0.000553623 0.000254535 14 1 0.000152281 0.000046461 -0.000141295 15 6 -0.000130943 0.000578228 0.000066163 16 1 0.000124297 0.000161094 -0.000181609 17 1 -0.000404746 -0.000064466 0.000077395 18 1 -0.000293772 -0.000048239 0.000219987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000747055 RMS 0.000268637 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000552783 RMS 0.000190817 Search for a local minimum. Step number 43 out of a maximum of 96 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 39 40 41 42 43 DE= -2.61D-05 DEPred=-2.62D-05 R= 9.97D-01 SS= 1.41D+00 RLast= 3.03D-01 DXNew= 2.5227D+00 9.1019D-01 Trust test= 9.97D-01 RLast= 3.03D-01 DXMaxT set to 1.50D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 ITU= 1 1 0 Eigenvalues --- 0.00016 0.00109 0.00219 0.00409 0.01189 Eigenvalues --- 0.01269 0.02031 0.02197 0.02488 0.02799 Eigenvalues --- 0.03018 0.03378 0.03507 0.04001 0.04360 Eigenvalues --- 0.04900 0.05157 0.06970 0.07176 0.07539 Eigenvalues --- 0.08348 0.10936 0.11147 0.12910 0.14057 Eigenvalues --- 0.14330 0.15489 0.16084 0.16295 0.19809 Eigenvalues --- 0.21109 0.23012 0.28509 0.36802 0.37076 Eigenvalues --- 0.37227 0.37230 0.37231 0.37242 0.37304 Eigenvalues --- 0.37879 0.38812 0.42376 0.51765 0.59585 Eigenvalues --- 0.69528 0.78128 0.82513 En-DIIS/RFO-DIIS IScMMF= 0 using points: 43 42 41 40 39 RFO step: Lambda=-7.77558740D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.79136 0.41971 0.16032 -0.15166 -0.21973 Iteration 1 RMS(Cart)= 0.02414835 RMS(Int)= 0.00027952 Iteration 2 RMS(Cart)= 0.00032856 RMS(Int)= 0.00006213 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00006213 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02985 -0.00006 -0.00021 0.00036 0.00014 2.03000 R2 2.02858 -0.00013 -0.00002 -0.00004 -0.00006 2.02853 R3 7.41783 0.00003 -0.02508 0.00594 -0.01915 7.39869 R4 2.48585 -0.00055 -0.00019 0.00024 0.00005 2.48590 R5 2.02857 0.00013 0.00001 0.00002 0.00003 2.02860 R6 2.02842 0.00008 -0.00008 0.00004 -0.00003 2.02838 R7 2.48671 0.00004 0.00014 -0.00006 0.00008 2.48679 R8 2.02855 0.00016 0.00002 0.00000 0.00003 2.02857 R9 2.02840 0.00008 -0.00008 0.00003 -0.00005 2.02835 R10 7.40897 0.00006 -0.02480 0.00646 -0.01834 7.39063 R11 2.03004 -0.00011 -0.00029 0.00046 0.00017 2.03021 R12 2.02827 -0.00006 -0.00002 -0.00008 -0.00010 2.02818 R13 2.48537 -0.00018 -0.00004 0.00009 0.00005 2.48542 R14 2.02879 0.00007 -0.00002 -0.00004 -0.00006 2.02873 R15 2.02829 0.00036 -0.00001 -0.00023 -0.00024 2.02804 R16 2.02900 0.00000 -0.00003 0.00002 -0.00001 2.02898 R17 2.02825 0.00036 -0.00007 -0.00020 -0.00027 2.02798 A1 2.02735 0.00009 -0.00147 0.00028 -0.00119 2.02615 A2 1.84632 0.00010 -0.00197 0.00661 0.00464 1.85096 A3 2.12303 0.00015 -0.00125 -0.00066 -0.00184 2.12119 A4 0.65819 -0.00005 0.00914 -0.01550 -0.00641 0.65178 A5 2.13280 -0.00024 0.00271 0.00038 0.00303 2.13583 A6 2.08459 -0.00019 -0.00433 0.00462 0.00033 2.08491 A7 1.58581 0.00020 -0.00028 0.00337 0.00301 1.58882 A8 1.11417 0.00043 0.00747 0.00477 0.01238 1.12655 A9 1.98010 -0.00055 -0.00753 -0.00723 -0.01486 1.96524 A10 2.02349 0.00025 -0.00197 0.00027 -0.00178 2.02171 A11 2.12694 0.00013 -0.00086 0.00021 -0.00078 2.12616 A12 2.13273 -0.00038 0.00283 -0.00047 0.00256 2.13530 A13 2.12653 0.00015 -0.00076 0.00007 -0.00079 2.12574 A14 2.13249 -0.00035 0.00247 -0.00031 0.00233 2.13482 A15 1.92723 -0.00055 -0.00707 -0.00757 -0.01471 1.91251 A16 2.02415 0.00021 -0.00171 0.00025 -0.00154 2.02261 A17 1.63404 0.00020 -0.00015 0.00416 0.00394 1.63798 A18 1.11905 0.00040 0.00739 0.00419 0.01169 1.13075 A19 1.79332 0.00009 -0.00194 0.00633 0.00440 1.79772 A20 0.64727 -0.00009 0.00939 -0.01629 -0.00696 0.64031 A21 2.15102 -0.00027 -0.00458 0.00523 0.00070 2.15172 A22 2.02645 0.00008 -0.00172 0.00041 -0.00132 2.02513 A23 2.12271 0.00018 -0.00159 -0.00062 -0.00212 2.12059 A24 2.13402 -0.00027 0.00330 0.00021 0.00344 2.13746 A25 2.13026 -0.00030 0.00062 -0.00042 0.00020 2.13046 A26 2.12606 0.00020 -0.00034 0.00015 -0.00019 2.12586 A27 2.02686 0.00010 -0.00027 0.00027 -0.00001 2.02685 A28 2.13030 -0.00031 0.00049 -0.00033 0.00015 2.13046 A29 2.12652 0.00012 -0.00018 0.00020 0.00002 2.12654 A30 2.02636 0.00019 -0.00030 0.00013 -0.00017 2.02618 D1 -2.47105 -0.00005 -0.01868 -0.01458 -0.03321 -2.50427 D2 -0.39960 0.00002 -0.02268 -0.01733 -0.03989 -0.43949 D3 1.62011 -0.00012 -0.01482 -0.01427 -0.02914 1.59098 D4 1.84793 -0.00008 -0.01659 -0.01013 -0.02670 1.82123 D5 -2.36380 -0.00002 -0.02059 -0.01288 -0.03338 -2.39718 D6 -0.34408 -0.00016 -0.01274 -0.00982 -0.02263 -0.36671 D7 0.00329 0.00010 -0.02804 -0.00184 -0.02993 -0.02664 D8 2.07474 0.00016 -0.03205 -0.00459 -0.03661 2.03813 D9 -2.18873 0.00002 -0.02419 -0.00153 -0.02586 -2.21458 D10 0.00039 -0.00004 -0.00080 0.00103 0.00027 0.00066 D11 -3.14041 -0.00001 -0.00083 0.00090 0.00011 -3.14030 D12 -3.13627 0.00000 0.00099 -0.00009 0.00088 -3.13539 D13 0.00611 0.00002 0.00096 -0.00022 0.00072 0.00683 D14 -2.36656 -0.00016 0.01088 -0.01703 -0.00618 -2.37274 D15 0.77582 -0.00013 0.01085 -0.01716 -0.00634 0.76948 D16 1.86706 -0.00005 -0.00643 -0.00193 -0.00834 1.85873 D17 -1.28027 0.00000 -0.00719 -0.00139 -0.00857 -1.28883 D18 -2.52949 -0.00012 -0.01276 -0.00226 -0.01494 -2.54443 D19 0.00317 0.00003 0.00062 -0.00094 -0.00037 0.00281 D20 3.13903 0.00007 -0.00014 -0.00041 -0.00059 3.13843 D21 1.88981 -0.00004 -0.00571 -0.00128 -0.00697 1.88284 D22 3.13859 0.00008 -0.00049 -0.00007 -0.00061 3.13799 D23 -0.00874 0.00013 -0.00125 0.00046 -0.00084 -0.00957 D24 -1.25796 0.00002 -0.00682 -0.00041 -0.00721 -1.26517 D25 1.54483 -0.00009 -0.01066 -0.00558 -0.01625 1.52857 D26 -0.49146 -0.00015 -0.00640 -0.00433 -0.01079 -0.50224 D27 -2.25497 0.00001 -0.02122 0.00835 -0.01300 -2.26796 D28 -2.53940 -0.00001 -0.01424 -0.00604 -0.02023 -2.55964 D29 1.70750 -0.00008 -0.00998 -0.00479 -0.01477 1.69273 D30 -0.05601 0.00009 -0.02481 0.00790 -0.01698 -0.07299 D31 -0.49392 0.00005 -0.01743 -0.00864 -0.02594 -0.51986 D32 -2.53020 -0.00002 -0.01317 -0.00739 -0.02048 -2.55068 D33 1.98948 0.00015 -0.02800 0.00530 -0.02269 1.96679 D34 -2.36451 -0.00009 0.01228 -0.01880 -0.00655 -2.37105 D35 0.78137 -0.00021 0.01224 -0.01847 -0.00626 0.77510 D36 0.00079 -0.00005 -0.00090 0.00068 -0.00017 0.00062 D37 -3.13652 -0.00018 -0.00094 0.00101 0.00011 -3.13641 D38 -3.13986 0.00016 0.00105 -0.00024 0.00078 -3.13907 D39 0.00602 0.00004 0.00100 0.00009 0.00107 0.00708 Item Value Threshold Converged? Maximum Force 0.000553 0.000450 NO RMS Force 0.000191 0.000300 YES Maximum Displacement 0.082247 0.001800 NO RMS Displacement 0.024178 0.001200 NO Predicted change in Energy=-1.853285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.715784 -2.024358 -1.283975 2 1 0 -0.788839 -1.776939 -1.767216 3 1 0 -2.312744 -1.195067 -0.955027 4 6 0 -2.131638 0.545257 1.640587 5 1 0 -2.571321 -0.208293 2.266066 6 1 0 -1.121397 0.362250 1.327456 7 6 0 -2.797239 1.620949 1.277822 8 1 0 -3.808609 1.793567 1.593545 9 1 0 -2.364571 2.380640 0.655118 10 6 0 -1.392746 4.735293 3.181453 11 1 0 -0.591245 5.065341 2.546731 12 1 0 -1.530596 3.673284 3.252395 13 6 0 -2.155012 5.590885 3.827002 14 1 0 -2.012789 6.652157 3.749569 15 6 0 -2.086262 -3.273825 -1.104877 16 1 0 -1.482588 -4.099700 -1.430950 17 1 0 -2.953933 5.266450 4.465918 18 1 0 -3.011678 -3.526569 -0.623835 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074227 0.000000 3 H 1.073449 1.822227 0.000000 4 C 3.915217 4.336914 3.130293 0.000000 5 H 4.078337 4.680305 3.378761 1.073490 0.000000 6 H 3.587307 3.776734 3.009032 1.073373 1.819007 7 C 4.584824 4.985134 3.626333 1.315954 2.091360 8 H 5.218869 5.758666 4.202947 2.091106 2.447572 9 H 4.856441 5.063210 3.921853 2.096196 3.056219 10 C 8.107854 8.201414 7.288760 4.525111 5.163914 11 H 8.136507 8.091105 7.376894 4.860563 5.640096 12 H 7.285333 7.446585 6.481897 3.569836 4.137945 13 C 9.181881 9.351284 8.303120 5.499028 6.019991 14 H 10.035273 10.148036 9.154350 6.461901 7.041201 15 C 1.315484 2.088700 2.096423 4.703724 4.582142 16 H 2.093567 2.447362 3.058195 5.606356 5.476889 17 H 9.367506 9.651369 8.458662 5.563122 5.912575 18 H 2.090876 3.051154 2.456441 4.741503 4.422262 6 7 8 9 10 6 H 0.000000 7 C 2.096481 0.000000 8 H 3.056236 1.073475 0.000000 9 H 2.464025 1.073356 1.819491 0.000000 10 C 4.757566 3.910953 4.124512 3.587646 0.000000 11 H 4.887408 4.282567 4.686630 3.732359 1.074341 12 H 3.851724 3.116954 3.387397 3.018657 1.073265 13 C 5.886825 4.761424 4.705563 4.517790 1.315226 14 H 6.798834 5.660208 5.610642 5.286325 2.093222 15 C 4.479761 5.490133 5.993866 5.928577 9.110410 16 H 5.258162 6.464640 7.020580 6.864720 9.966917 17 H 6.104040 4.845430 4.587146 4.816372 2.090283 18 H 4.743798 5.491742 5.818567 6.078618 9.239022 11 12 13 14 15 11 H 0.000000 12 H 1.821583 0.000000 13 C 2.088218 2.096965 0.000000 14 H 2.446547 3.058329 1.073556 0.000000 15 C 9.225563 8.219301 10.144517 11.049714 0.000000 16 H 10.030674 9.074982 11.045616 11.946603 1.073692 17 H 3.050576 2.456971 1.073195 1.821838 10.233421 18 H 9.472693 8.310033 10.181934 11.123440 1.073162 16 17 18 16 H 0.000000 17 H 11.165244 0.000000 18 H 1.821546 10.160025 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.8845613 0.4188590 0.4145435 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.7747128183 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.804594444 A.U. after 10 cycles Convg = 0.1254D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000981592 -0.000428826 -0.000496574 2 1 -0.000091194 0.000096693 -0.000014411 3 1 -0.000331940 -0.000545473 0.000202544 4 6 0.000094315 -0.000583188 0.000282652 5 1 -0.000218940 -0.000000408 0.000128056 6 1 0.000189000 0.000781934 -0.000127523 7 6 -0.000424255 0.000299296 -0.000023213 8 1 -0.000186237 -0.000104422 0.000089702 9 1 0.000497796 -0.000433631 -0.000338859 10 6 0.001107744 0.000913547 -0.000536483 11 1 -0.000090915 -0.000132523 -0.000034248 12 1 -0.000619617 0.000198774 0.000290006 13 6 -0.000006184 -0.000905441 0.000357641 14 1 0.000199145 0.000038120 -0.000157505 15 6 -0.000317163 0.000756559 0.000172659 16 1 0.000131211 0.000202322 -0.000222304 17 1 -0.000522453 -0.000057756 0.000131396 18 1 -0.000391906 -0.000095576 0.000296462 ------------------------------------------------------------------- Cartesian Forces: Max 0.001107744 RMS 0.000411499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000623636 RMS 0.000256472 Search for a local minimum. Step number 44 out of a maximum of 96 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 41 42 43 44 DE= -2.28D-05 DEPred=-1.85D-05 R= 1.23D+00 SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.5227D+00 3.5658D-01 Trust test= 1.23D+00 RLast= 1.19D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 ITU= 1 1 1 0 Eigenvalues --- 0.00015 0.00097 0.00174 0.00289 0.01196 Eigenvalues --- 0.01294 0.02065 0.02191 0.02481 0.02862 Eigenvalues --- 0.03014 0.03364 0.03495 0.04003 0.04555 Eigenvalues --- 0.04973 0.05209 0.06940 0.07202 0.07692 Eigenvalues --- 0.08359 0.10822 0.10941 0.12947 0.13827 Eigenvalues --- 0.14341 0.15823 0.16108 0.16368 0.19844 Eigenvalues --- 0.21158 0.28363 0.28510 0.36845 0.37143 Eigenvalues --- 0.37227 0.37230 0.37231 0.37251 0.37345 Eigenvalues --- 0.38146 0.38922 0.42340 0.53492 0.59612 Eigenvalues --- 0.69405 0.79192 0.82524 En-DIIS/RFO-DIIS IScMMF= 0 using points: 44 43 42 41 40 RFO step: Lambda=-1.20690647D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.73451 -1.39386 -0.43639 -0.05305 0.14879 Iteration 1 RMS(Cart)= 0.05583622 RMS(Int)= 0.00225185 Iteration 2 RMS(Cart)= 0.00254378 RMS(Int)= 0.00019889 Iteration 3 RMS(Cart)= 0.00000550 RMS(Int)= 0.00019883 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019883 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03000 -0.00005 0.00037 0.00008 0.00045 2.03045 R2 2.02853 -0.00017 -0.00008 -0.00012 -0.00020 2.02832 R3 7.39869 0.00005 -0.00456 0.01690 0.01233 7.41102 R4 2.48590 -0.00062 0.00029 0.00009 0.00038 2.48628 R5 2.02860 0.00016 0.00007 0.00006 0.00013 2.02874 R6 2.02838 0.00008 0.00003 0.00000 0.00003 2.02841 R7 2.48679 -0.00007 0.00008 0.00011 0.00018 2.48697 R8 2.02857 0.00019 0.00005 0.00005 0.00010 2.02868 R9 2.02835 0.00009 0.00000 0.00001 0.00000 2.02835 R10 7.39063 0.00009 -0.00336 0.01769 0.01433 7.40496 R11 2.03021 -0.00009 0.00047 0.00008 0.00055 2.03076 R12 2.02818 -0.00010 -0.00018 -0.00014 -0.00032 2.02786 R13 2.48542 -0.00025 0.00015 -0.00008 0.00007 2.48549 R14 2.02873 0.00008 -0.00010 0.00001 -0.00009 2.02864 R15 2.02804 0.00048 -0.00049 -0.00004 -0.00052 2.02752 R16 2.02898 -0.00001 0.00002 -0.00001 0.00001 2.02899 R17 2.02798 0.00049 -0.00052 -0.00005 -0.00057 2.02741 A1 2.02615 0.00014 -0.00236 0.00011 -0.00193 2.02422 A2 1.85096 0.00011 0.00746 0.01008 0.01720 1.86816 A3 2.12119 0.00033 -0.00344 -0.00057 -0.00437 2.11682 A4 0.65178 0.00004 -0.01282 -0.02937 -0.04202 0.60976 A5 2.13583 -0.00047 0.00580 0.00045 0.00629 2.14211 A6 2.08491 -0.00039 0.00280 0.00856 0.01126 2.09617 A7 1.58882 0.00022 0.00239 0.00494 0.00729 1.59611 A8 1.12655 0.00049 0.02195 0.00668 0.02898 1.15553 A9 1.96524 -0.00062 -0.02305 -0.01148 -0.03470 1.93054 A10 2.02171 0.00037 -0.00305 0.00001 -0.00342 2.01829 A11 2.12616 0.00017 -0.00154 0.00017 -0.00152 2.12465 A12 2.13530 -0.00054 0.00458 -0.00018 0.00494 2.14023 A13 2.12574 0.00019 -0.00162 0.00022 -0.00147 2.12428 A14 2.13482 -0.00050 0.00422 -0.00016 0.00453 2.13935 A15 1.91251 -0.00060 -0.02286 -0.01197 -0.03496 1.87755 A16 2.02261 0.00031 -0.00261 -0.00005 -0.00306 2.01954 A17 1.63798 0.00022 0.00423 0.00659 0.01079 1.64877 A18 1.13075 0.00044 0.02033 0.00615 0.02679 1.15754 A19 1.79772 0.00009 0.00695 0.01047 0.01710 1.81482 A20 0.64031 0.00003 -0.01354 -0.03012 -0.04342 0.59689 A21 2.15172 -0.00049 0.00400 0.01037 0.01403 2.16575 A22 2.02513 0.00015 -0.00265 -0.00018 -0.00265 2.02248 A23 2.12059 0.00039 -0.00373 0.00007 -0.00412 2.11648 A24 2.13746 -0.00054 0.00639 0.00011 0.00677 2.14423 A25 2.13046 -0.00039 0.00019 -0.00013 0.00006 2.13052 A26 2.12586 0.00028 -0.00038 0.00018 -0.00020 2.12567 A27 2.02685 0.00011 0.00018 -0.00005 0.00014 2.02699 A28 2.13046 -0.00039 0.00019 -0.00021 -0.00002 2.13044 A29 2.12654 0.00017 0.00000 0.00021 0.00021 2.12676 A30 2.02618 0.00022 -0.00019 0.00000 -0.00019 2.02599 D1 -2.50427 -0.00008 -0.07115 -0.02158 -0.09303 -2.59730 D2 -0.43949 0.00010 -0.08117 -0.02577 -0.10689 -0.54638 D3 1.59098 -0.00020 -0.06330 -0.02071 -0.08439 1.50658 D4 1.82123 -0.00016 -0.06057 -0.01524 -0.07585 1.74538 D5 -2.39718 0.00002 -0.07060 -0.01943 -0.08971 -2.48689 D6 -0.36671 -0.00028 -0.05273 -0.01437 -0.06721 -0.43392 D7 -0.02664 0.00014 -0.06406 0.00058 -0.06341 -0.09006 D8 2.03813 0.00033 -0.07408 -0.00361 -0.07727 1.96086 D9 -2.21458 0.00003 -0.05621 0.00145 -0.05477 -2.26936 D10 0.00066 -0.00006 0.00106 -0.00114 -0.00023 0.00044 D11 -3.14030 -0.00002 0.00064 -0.00084 -0.00035 -3.14065 D12 -3.13539 -0.00001 0.00154 0.00055 0.00218 -3.13321 D13 0.00683 0.00002 0.00112 0.00085 0.00206 0.00889 D14 -2.37274 -0.00017 -0.01193 -0.03165 -0.04353 -2.41626 D15 0.76948 -0.00014 -0.01236 -0.03135 -0.04364 0.72584 D16 1.85873 -0.00004 -0.01639 -0.00216 -0.01850 1.84022 D17 -1.28883 0.00001 -0.01678 -0.00182 -0.01856 -1.30739 D18 -2.54443 -0.00010 -0.02931 -0.00256 -0.03166 -2.57609 D19 0.00281 0.00003 -0.00085 0.00000 -0.00095 0.00186 D20 3.13843 0.00008 -0.00124 0.00034 -0.00101 3.13743 D21 1.88284 -0.00003 -0.01377 -0.00041 -0.01411 1.86873 D22 3.13799 0.00009 -0.00101 -0.00028 -0.00140 3.13659 D23 -0.00957 0.00014 -0.00140 0.00005 -0.00146 -0.01103 D24 -1.26517 0.00003 -0.01393 -0.00069 -0.01456 -1.27973 D25 1.52857 -0.00017 -0.03856 -0.00850 -0.04740 1.48118 D26 -0.50224 -0.00028 -0.03007 -0.00596 -0.03617 -0.53841 D27 -2.26796 0.00003 -0.03064 0.01886 -0.01169 -2.27965 D28 -2.55964 -0.00005 -0.04608 -0.00911 -0.05552 -2.61516 D29 1.69273 -0.00016 -0.03759 -0.00657 -0.04429 1.64843 D30 -0.07299 0.00014 -0.03816 0.01825 -0.01982 -0.09280 D31 -0.51986 0.00012 -0.05452 -0.01342 -0.06790 -0.58776 D32 -2.55068 0.00001 -0.04604 -0.01089 -0.05667 -2.60735 D33 1.96679 0.00031 -0.04660 0.01394 -0.03220 1.93459 D34 -2.37105 -0.00009 -0.01323 -0.03514 -0.04832 -2.41937 D35 0.77510 -0.00022 -0.01235 -0.03615 -0.04844 0.72666 D36 0.00062 -0.00006 0.00069 0.00169 0.00223 0.00285 D37 -3.13641 -0.00019 0.00157 0.00069 0.00211 -3.13430 D38 -3.13907 0.00015 0.00048 -0.00090 -0.00032 -3.13939 D39 0.00708 0.00002 0.00136 -0.00190 -0.00044 0.00664 Item Value Threshold Converged? Maximum Force 0.000624 0.000450 NO RMS Force 0.000256 0.000300 YES Maximum Displacement 0.168019 0.001800 NO RMS Displacement 0.056588 0.001200 NO Predicted change in Energy=-4.538099D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.751379 -2.021004 -1.283296 2 1 0 -0.877509 -1.740636 -1.842065 3 1 0 -2.339529 -1.212305 -0.893237 4 6 0 -2.123427 0.564629 1.641794 5 1 0 -2.567904 -0.177441 2.277644 6 1 0 -1.106022 0.380239 1.353603 7 6 0 -2.793490 1.624117 1.241184 8 1 0 -3.812384 1.791713 1.534835 9 1 0 -2.361460 2.376050 0.608694 10 6 0 -1.398299 4.717300 3.200930 11 1 0 -0.545055 5.026113 2.625223 12 1 0 -1.587931 3.661434 3.227807 13 6 0 -2.152134 5.593851 3.828079 14 1 0 -1.951889 6.647864 3.790980 15 6 0 -2.062771 -3.284695 -1.090561 16 1 0 -1.462381 -4.085407 -1.479430 17 1 0 -3.001984 5.294411 4.410524 18 1 0 -2.933443 -3.574913 -0.534923 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074466 0.000000 3 H 1.073341 1.821240 0.000000 4 C 3.921742 4.359338 3.103316 0.000000 5 H 4.092154 4.719429 3.343289 1.073561 0.000000 6 H 3.624319 3.842216 3.017619 1.073390 1.817130 7 C 4.554767 4.949644 3.578704 1.316050 2.090634 8 H 5.169760 5.700390 4.133880 2.090396 2.445008 9 H 4.825547 5.015520 3.890060 2.098858 3.057504 10 C 8.101709 8.210236 7.266934 4.494597 5.116535 11 H 8.148226 8.115176 7.383600 4.833553 5.593720 12 H 7.257194 7.442490 6.426603 3.520284 4.074325 13 C 9.180020 9.357879 8.285511 5.483953 5.990369 14 H 10.046778 10.161320 9.158297 6.454005 7.018152 15 C 1.315685 2.086557 2.100079 4.720883 4.610313 16 H 2.093740 2.443671 3.060674 5.639313 5.532628 17 H 9.354084 9.648842 8.420574 5.550547 5.888869 18 H 2.090926 3.049599 2.462324 4.746580 4.425716 6 7 8 9 10 6 H 0.000000 7 C 2.099385 0.000000 8 H 3.057696 1.073530 0.000000 9 H 2.472706 1.073358 1.817793 0.000000 10 C 4.723150 3.918538 4.142793 3.623371 0.000000 11 H 4.849314 4.306344 4.725011 3.793224 1.074630 12 H 3.809346 3.090421 3.363064 3.018329 1.073096 13 C 5.865077 4.781437 4.740426 4.556588 1.315265 14 H 6.777862 5.696296 5.668671 5.342573 2.093250 15 C 4.507888 5.483377 5.976937 5.917830 9.104414 16 H 5.300477 6.463146 7.010624 6.849747 9.969831 17 H 6.090035 4.853786 4.603827 4.835392 2.089971 18 H 4.748602 5.495822 5.818687 6.086788 9.223560 11 12 13 14 15 11 H 0.000000 12 H 1.820177 0.000000 13 C 2.086119 2.100687 0.000000 14 H 2.443000 3.060783 1.073508 0.000000 15 C 9.229303 8.192831 10.150348 11.067857 0.000000 16 H 10.035410 9.065726 11.060444 11.967453 1.073698 17 H 3.048899 2.462718 1.072918 1.821640 10.234506 18 H 9.469348 8.266393 10.183931 11.143700 1.072860 16 17 18 16 H 0.000000 17 H 11.182259 0.000000 18 H 1.821187 10.155149 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0138027 0.4187639 0.4151609 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.8155130564 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.804662113 A.U. after 10 cycles Convg = 0.3714D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001973493 -0.000726590 -0.001003140 2 1 -0.000188280 0.000287548 0.000022310 3 1 -0.000687775 -0.000928780 0.000314139 4 6 0.000120535 -0.000957944 0.000511283 5 1 -0.000375865 0.000041450 0.000145272 6 1 0.000177382 0.001297092 -0.000404752 7 6 -0.000728419 0.000487008 -0.000071510 8 1 -0.000214633 -0.000192270 0.000200031 9 1 0.000944186 -0.000737820 -0.000362948 10 6 0.002203877 0.001595321 -0.000828188 11 1 -0.000184712 -0.000276271 -0.000152824 12 1 -0.001135956 0.000308802 0.000618701 13 6 -0.000295733 -0.001539259 0.000363125 14 1 0.000274405 0.000012946 -0.000148565 15 6 -0.000647529 0.001282247 0.000381922 16 1 0.000099718 0.000285943 -0.000287540 17 1 -0.000773615 -0.000030895 0.000216454 18 1 -0.000561080 -0.000208529 0.000486231 ------------------------------------------------------------------- Cartesian Forces: Max 0.002203877 RMS 0.000732602 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001084867 RMS 0.000416769 Search for a local minimum. Step number 45 out of a maximum of 96 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 41 43 44 45 DE= -6.77D-05 DEPred=-4.54D-05 R= 1.49D+00 SS= 1.41D+00 RLast= 3.10D-01 DXNew= 2.5227D+00 9.3138D-01 Trust test= 1.49D+00 RLast= 3.10D-01 DXMaxT set to 1.50D+00 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 ITU= 1 1 1 1 0 Eigenvalues --- 0.00013 0.00076 0.00143 0.00267 0.01096 Eigenvalues --- 0.01297 0.02135 0.02203 0.02459 0.02748 Eigenvalues --- 0.02957 0.03139 0.03481 0.03990 0.04464 Eigenvalues --- 0.05020 0.05348 0.06885 0.07252 0.07856 Eigenvalues --- 0.08341 0.10569 0.10716 0.12880 0.13763 Eigenvalues --- 0.14542 0.15958 0.16135 0.16510 0.19771 Eigenvalues --- 0.21263 0.28509 0.31442 0.36854 0.37181 Eigenvalues --- 0.37227 0.37229 0.37231 0.37263 0.37375 Eigenvalues --- 0.38280 0.38944 0.42313 0.54876 0.59653 Eigenvalues --- 0.69297 0.80321 0.82515 En-DIIS/RFO-DIIS IScMMF= 0 using points: 45 44 43 42 41 RFO step: Lambda=-2.51653100D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.94014 -3.44211 1.19215 -0.01120 0.32102 Iteration 1 RMS(Cart)= 0.10962568 RMS(Int)= 0.00884669 Iteration 2 RMS(Cart)= 0.01077792 RMS(Int)= 0.00061672 Iteration 3 RMS(Cart)= 0.00010255 RMS(Int)= 0.00061091 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00061091 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03045 -0.00009 0.00053 -0.00022 0.00031 2.03075 R2 2.02832 -0.00021 -0.00032 0.00012 -0.00019 2.02813 R3 7.41102 0.00007 0.00188 0.01957 0.02145 7.43247 R4 2.48628 -0.00096 0.00045 -0.00116 -0.00071 2.48558 R5 2.02874 0.00021 0.00017 0.00003 0.00020 2.02893 R6 2.02841 0.00005 0.00011 -0.00014 -0.00003 2.02838 R7 2.48697 -0.00029 0.00027 0.00008 0.00035 2.48732 R8 2.02868 0.00023 0.00015 0.00004 0.00019 2.02886 R9 2.02835 0.00008 0.00008 -0.00010 -0.00002 2.02833 R10 7.40496 0.00012 0.00472 0.02073 0.02545 7.43041 R11 2.03076 -0.00014 0.00064 -0.00033 0.00030 2.03106 R12 2.02786 -0.00009 -0.00041 0.00029 -0.00012 2.02773 R13 2.48549 -0.00038 0.00005 0.00002 0.00007 2.48556 R14 2.02864 0.00007 -0.00003 -0.00006 -0.00009 2.02855 R15 2.02752 0.00074 -0.00045 0.00011 -0.00034 2.02718 R16 2.02899 -0.00005 0.00003 -0.00011 -0.00007 2.02892 R17 2.02741 0.00076 -0.00050 0.00014 -0.00036 2.02705 A1 2.02422 0.00020 -0.00163 -0.00060 -0.00139 2.02284 A2 1.86816 0.00011 0.02170 0.00986 0.03031 1.89848 A3 2.11682 0.00076 -0.00113 0.00041 -0.00169 2.11513 A4 0.60976 0.00024 -0.05352 -0.01671 -0.07004 0.53972 A5 2.14211 -0.00096 0.00274 0.00022 0.00310 2.14521 A6 2.09617 -0.00083 0.01162 0.00298 0.01396 2.11013 A7 1.59611 0.00029 0.01110 0.00309 0.01408 1.61019 A8 1.15553 0.00060 0.04155 0.01859 0.06110 1.21663 A9 1.93054 -0.00076 -0.05012 -0.01936 -0.07001 1.86053 A10 2.01829 0.00061 -0.00368 0.00278 -0.00232 2.01597 A11 2.12465 0.00025 -0.00018 0.00000 -0.00066 2.12399 A12 2.14023 -0.00086 0.00385 -0.00278 0.00298 2.14321 A13 2.12428 0.00028 -0.00007 -0.00012 -0.00039 2.12388 A14 2.13935 -0.00080 0.00371 -0.00279 0.00261 2.14196 A15 1.87755 -0.00072 -0.05023 -0.01963 -0.07031 1.80724 A16 2.01954 0.00052 -0.00364 0.00291 -0.00221 2.01733 A17 1.64877 0.00026 0.01574 0.00427 0.01996 1.66873 A18 1.15754 0.00052 0.03871 0.01679 0.05632 1.21386 A19 1.81482 0.00010 0.02181 0.00459 0.02584 1.84066 A20 0.59689 0.00021 -0.05574 -0.02084 -0.07621 0.52067 A21 2.16575 -0.00101 0.01557 0.00109 0.01536 2.18112 A22 2.02248 0.00025 -0.00185 0.00097 -0.00095 2.02153 A23 2.11648 0.00083 -0.00005 -0.00295 -0.00388 2.11260 A24 2.14423 -0.00108 0.00190 0.00198 0.00477 2.14900 A25 2.13052 -0.00052 -0.00038 -0.00007 -0.00045 2.13007 A26 2.12567 0.00042 0.00017 0.00013 0.00029 2.12596 A27 2.02699 0.00010 0.00022 -0.00006 0.00016 2.02715 A28 2.13044 -0.00050 -0.00050 -0.00007 -0.00056 2.12987 A29 2.12676 0.00025 0.00045 0.00005 0.00050 2.12725 A30 2.02599 0.00025 0.00005 0.00002 0.00007 2.02606 D1 -2.59730 -0.00017 -0.13024 -0.06429 -0.19532 -2.79262 D2 -0.54638 0.00025 -0.14854 -0.06643 -0.21439 -0.76078 D3 1.50658 -0.00036 -0.12054 -0.06009 -0.18173 1.32485 D4 1.74538 -0.00030 -0.10895 -0.05305 -0.16223 1.58315 D5 -2.48689 0.00011 -0.12725 -0.05519 -0.18130 -2.66819 D6 -0.43392 -0.00050 -0.09925 -0.04885 -0.14864 -0.58256 D7 -0.09006 0.00023 -0.08687 -0.04593 -0.13284 -0.22290 D8 1.96086 0.00065 -0.10516 -0.04808 -0.15191 1.80895 D9 -2.26936 0.00004 -0.07716 -0.04174 -0.11925 -2.38860 D10 0.00044 -0.00008 -0.00038 0.00278 0.00219 0.00263 D11 -3.14065 -0.00003 -0.00030 0.00228 0.00177 -3.13888 D12 -3.13321 -0.00007 0.00147 -0.00273 -0.00115 -3.13436 D13 0.00889 -0.00003 0.00155 -0.00323 -0.00157 0.00733 D14 -2.41626 -0.00018 -0.05881 -0.02178 -0.08049 -2.49675 D15 0.72584 -0.00013 -0.05873 -0.02228 -0.08091 0.64493 D16 1.84022 -0.00001 -0.02476 -0.00960 -0.03422 1.80600 D17 -1.30739 0.00004 -0.02369 -0.01026 -0.03384 -1.34123 D18 -2.57609 -0.00007 -0.04194 -0.01875 -0.06007 -2.63616 D19 0.00186 0.00004 -0.00169 0.00078 -0.00119 0.00067 D20 3.13743 0.00009 -0.00062 0.00012 -0.00081 3.13662 D21 1.86873 -0.00002 -0.01887 -0.00836 -0.02704 1.84169 D22 3.13659 0.00011 -0.00162 0.00141 -0.00052 3.13607 D23 -0.01103 0.00016 -0.00055 0.00074 -0.00014 -0.01117 D24 -1.27973 0.00005 -0.01881 -0.00774 -0.02637 -1.30610 D25 1.48118 -0.00027 -0.07052 -0.02877 -0.10002 1.38116 D26 -0.53841 -0.00050 -0.05826 -0.03261 -0.09154 -0.62995 D27 -2.27965 0.00001 -0.01655 -0.02572 -0.04243 -2.32208 D28 -2.61516 -0.00009 -0.07971 -0.03329 -0.11367 -2.72883 D29 1.64843 -0.00031 -0.06745 -0.03713 -0.10519 1.54325 D30 -0.09280 0.00020 -0.02574 -0.03024 -0.05608 -0.14888 D31 -0.58776 0.00030 -0.09627 -0.03417 -0.12968 -0.71744 D32 -2.60735 0.00007 -0.08401 -0.03802 -0.12120 -2.72855 D33 1.93459 0.00059 -0.04231 -0.03112 -0.07209 1.86251 D34 -2.41937 -0.00008 -0.06659 -0.01665 -0.08318 -2.50255 D35 0.72666 -0.00022 -0.06761 -0.01611 -0.08366 0.64300 D36 0.00285 -0.00016 0.00424 -0.01032 -0.00620 -0.00335 D37 -3.13430 -0.00029 0.00322 -0.00978 -0.00668 -3.14098 D38 -3.13939 0.00018 -0.00194 0.00808 0.00620 -3.13319 D39 0.00664 0.00004 -0.00296 0.00862 0.00573 0.01236 Item Value Threshold Converged? Maximum Force 0.001085 0.000450 NO RMS Force 0.000417 0.000300 NO Maximum Displacement 0.393342 0.001800 NO RMS Displacement 0.113974 0.001200 NO Predicted change in Energy=-3.856727D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.826132 -2.010456 -1.279818 2 1 0 -1.085656 -1.668540 -1.979543 3 1 0 -2.387430 -1.244579 -0.779600 4 6 0 -2.104184 0.602397 1.646767 5 1 0 -2.557344 -0.116795 2.302638 6 1 0 -1.073993 0.422662 1.404829 7 6 0 -2.779510 1.627810 1.172489 8 1 0 -3.811325 1.787794 1.422365 9 1 0 -2.341984 2.358804 0.519581 10 6 0 -1.405336 4.673668 3.244940 11 1 0 -0.463930 4.926804 2.792331 12 1 0 -1.689791 3.640732 3.185595 13 6 0 -2.150966 5.592779 3.818776 14 1 0 -1.852681 6.623075 3.861613 15 6 0 -2.014464 -3.293521 -1.060008 16 1 0 -1.440142 -4.047911 -1.563790 17 1 0 -3.092155 5.353777 4.274630 18 1 0 -2.751969 -3.647178 -0.366011 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074628 0.000000 3 H 1.073239 1.820500 0.000000 4 C 3.933093 4.398259 3.062484 0.000000 5 H 4.117599 4.786529 3.286482 1.073666 0.000000 6 H 3.700420 3.978346 3.045741 1.073374 1.815876 7 C 4.489958 4.865220 3.494996 1.316235 2.090512 8 H 5.066507 5.563138 4.008917 2.090419 2.444343 9 H 4.753354 4.903416 3.830706 2.100491 3.058474 10 C 8.082575 8.223200 7.224063 4.429198 5.016332 11 H 8.158650 8.164306 7.385426 4.764792 5.482706 12 H 7.203779 7.431823 6.330540 3.430917 3.956168 13 C 9.160260 9.353189 8.243206 5.442768 5.921406 14 H 10.048526 10.171446 9.150235 6.420074 6.953617 15 C 1.315310 2.085375 2.101403 4.744772 4.657650 16 H 2.093048 2.441294 3.061204 5.689814 5.625929 17 H 9.310566 9.615282 8.341474 5.518818 5.839686 18 H 2.090712 3.048785 2.465040 4.746555 4.429805 6 7 8 9 10 6 H 0.000000 7 C 2.101226 0.000000 8 H 3.058902 1.073628 0.000000 9 H 2.477925 1.073345 1.816600 0.000000 10 C 4.644012 3.932004 4.175983 3.696415 0.000000 11 H 4.752329 4.343864 4.789075 3.909872 1.074791 12 H 3.729116 3.048268 3.323141 3.029245 1.073030 13 C 5.806645 4.808210 4.793484 4.623826 1.315302 14 H 6.714705 5.748310 5.759006 5.439908 2.092986 15 C 4.557404 5.457915 5.933857 5.878023 9.076327 16 H 5.378920 6.441656 6.971017 6.797040 9.959469 17 H 6.051828 4.858380 4.622646 4.861379 2.090016 18 H 4.745005 5.494837 5.818887 6.084750 9.169998 11 12 13 14 15 11 H 0.000000 12 H 1.819718 0.000000 13 C 2.084035 2.103352 0.000000 14 H 2.439125 3.062336 1.073461 0.000000 15 C 9.209691 8.137225 10.138417 11.071920 0.000000 16 H 10.023686 9.040697 11.064365 11.978110 1.073659 17 H 3.047471 2.467214 1.072735 1.821536 10.217414 18 H 9.419310 8.176537 10.161223 11.142693 1.072669 16 17 18 16 H 0.000000 17 H 11.189639 0.000000 18 H 1.821030 10.132544 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1995190 0.4199544 0.4179980 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 175.0177464943 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.804811093 A.U. after 12 cycles Convg = 0.3297D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002008932 -0.000060333 -0.001967886 2 1 -0.000160665 0.000310810 0.000207506 3 1 -0.000586187 -0.001089122 0.000528920 4 6 0.000150618 -0.001193573 0.000853907 5 1 -0.000527780 0.000116394 0.000128475 6 1 0.000167488 0.001592028 -0.000722305 7 6 -0.001035634 0.000614984 -0.000221014 8 1 -0.000207615 -0.000319394 0.000303142 9 1 0.001299608 -0.000913952 -0.000299668 10 6 0.002508204 0.002099400 -0.001625524 11 1 0.000020524 -0.000533573 0.000102510 12 1 -0.001222415 0.000471320 0.001034981 13 6 -0.000558460 -0.001939243 0.000406136 14 1 0.000305414 0.000007788 -0.000065990 15 6 -0.000701590 0.000906372 0.000679867 16 1 0.000009773 0.000231171 -0.000295327 17 1 -0.000916572 0.000018889 0.000261215 18 1 -0.000553643 -0.000319966 0.000691053 ------------------------------------------------------------------- Cartesian Forces: Max 0.002508204 RMS 0.000905522 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001484853 RMS 0.000497834 Search for a local minimum. Step number 46 out of a maximum of 96 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 45 46 DE= -1.49D-04 DEPred=-3.86D-05 R= 3.86D+00 SS= 1.41D+00 RLast= 6.35D-01 DXNew= 2.5227D+00 1.9047D+00 Trust test= 3.86D+00 RLast= 6.35D-01 DXMaxT set to 1.90D+00 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00012 0.00040 0.00140 0.00259 0.01106 Eigenvalues --- 0.01326 0.02217 0.02282 0.02300 0.02634 Eigenvalues --- 0.02763 0.03074 0.03470 0.03884 0.04121 Eigenvalues --- 0.05175 0.05643 0.06893 0.07413 0.08041 Eigenvalues --- 0.08303 0.10050 0.10151 0.12327 0.13707 Eigenvalues --- 0.14841 0.15879 0.16110 0.16297 0.19098 Eigenvalues --- 0.19870 0.21457 0.28509 0.36780 0.37022 Eigenvalues --- 0.37226 0.37230 0.37233 0.37243 0.37322 Eigenvalues --- 0.37825 0.38788 0.42297 0.49729 0.59559 Eigenvalues --- 0.69337 0.77385 0.82531 En-DIIS/RFO-DIIS IScMMF= 0 using points: 46 45 44 43 42 RFO step: Lambda=-5.34879414D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.49401 -2.41035 0.00000 1.20463 -0.28829 Iteration 1 RMS(Cart)= 0.14076601 RMS(Int)= 0.03398185 Iteration 2 RMS(Cart)= 0.04971400 RMS(Int)= 0.00390776 Iteration 3 RMS(Cart)= 0.00211277 RMS(Int)= 0.00332033 Iteration 4 RMS(Cart)= 0.00000561 RMS(Int)= 0.00332033 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00332033 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03075 -0.00015 0.00002 -0.00067 -0.00065 2.03010 R2 2.02813 -0.00022 -0.00007 -0.00023 -0.00030 2.02782 R3 7.43247 0.00013 0.05192 0.10758 0.15950 7.59197 R4 2.48558 -0.00044 -0.00128 0.00312 0.00184 2.48742 R5 2.02893 0.00022 0.00017 -0.00010 0.00007 2.02900 R6 2.02838 0.00006 0.00000 0.00014 0.00014 2.02852 R7 2.48732 -0.00045 0.00024 0.00056 0.00080 2.48812 R8 2.02886 0.00022 0.00017 -0.00012 0.00005 2.02891 R9 2.02833 0.00009 0.00005 0.00015 0.00020 2.02853 R10 7.43041 0.00020 0.05530 0.11153 0.16683 7.59724 R11 2.03106 -0.00015 -0.00005 -0.00056 -0.00061 2.03045 R12 2.02773 -0.00019 0.00014 -0.00054 -0.00040 2.02733 R13 2.48556 -0.00041 0.00004 -0.00068 -0.00065 2.48491 R14 2.02855 0.00009 -0.00002 0.00062 0.00060 2.02915 R15 2.02718 0.00091 0.00009 0.00058 0.00067 2.02784 R16 2.02892 -0.00002 -0.00009 0.00046 0.00037 2.02929 R17 2.02705 0.00093 0.00013 0.00057 0.00070 2.02775 A1 2.02284 0.00021 0.00014 0.00454 0.00601 2.02885 A2 1.89848 0.00011 0.02405 0.04324 0.06211 1.96058 A3 2.11513 0.00096 0.00264 -0.00830 -0.01176 2.10337 A4 0.53972 0.00025 -0.05767 -0.15312 -0.20772 0.33199 A5 2.14521 -0.00117 -0.00274 0.00365 0.00539 2.15060 A6 2.11013 -0.00109 0.01009 0.03583 0.03780 2.14794 A7 1.61019 0.00035 0.00911 0.02517 0.03412 1.64431 A8 1.21663 0.00057 0.05761 0.02904 0.08742 1.30405 A9 1.86053 -0.00079 -0.06062 -0.05554 -0.11694 1.74359 A10 2.01597 0.00079 0.00072 0.00332 0.00145 2.01741 A11 2.12399 0.00025 0.00076 -0.00105 -0.00062 2.12337 A12 2.14321 -0.00104 -0.00148 -0.00229 -0.00086 2.14235 A13 2.12388 0.00027 0.00106 -0.00069 0.00071 2.12460 A14 2.14196 -0.00096 -0.00149 -0.00234 -0.00129 2.14066 A15 1.80724 -0.00073 -0.06080 -0.05817 -0.11957 1.68767 A16 2.01733 0.00069 0.00043 0.00301 0.00056 2.01789 A17 1.66873 0.00030 0.01411 0.03249 0.04647 1.71520 A18 1.21386 0.00049 0.05265 0.02633 0.07960 1.29347 A19 1.84066 0.00012 0.01765 0.05815 0.07031 1.91097 A20 0.52067 0.00055 -0.06478 -0.14716 -0.20643 0.31425 A21 2.18112 -0.00130 0.00973 0.04953 0.04112 2.22224 A22 2.02153 0.00029 0.00146 -0.00196 -0.00283 2.01870 A23 2.11260 0.00119 -0.00047 0.00275 -0.00729 2.10530 A24 2.14900 -0.00148 -0.00106 -0.00022 0.00987 2.15887 A25 2.13007 -0.00052 -0.00091 0.00091 -0.00001 2.13006 A26 2.12596 0.00046 0.00068 -0.00022 0.00045 2.12641 A27 2.02715 0.00006 0.00024 -0.00067 -0.00043 2.02672 A28 2.12987 -0.00044 -0.00094 0.00076 -0.00018 2.12969 A29 2.12725 0.00023 0.00049 -0.00011 0.00038 2.12763 A30 2.02606 0.00020 0.00045 -0.00065 -0.00020 2.02586 D1 -2.79262 -0.00020 -0.19791 -0.09508 -0.29594 -3.08856 D2 -0.76078 0.00043 -0.20792 -0.10546 -0.31378 -1.07456 D3 1.32485 -0.00041 -0.18698 -0.08983 -0.27994 1.04491 D4 1.58315 -0.00036 -0.17007 -0.06694 -0.23810 1.34505 D5 -2.66819 0.00027 -0.18008 -0.07732 -0.25594 -2.92413 D6 -0.58256 -0.00057 -0.15914 -0.06169 -0.22211 -0.80466 D7 -0.22290 0.00017 -0.13731 0.01525 -0.12038 -0.34328 D8 1.80895 0.00080 -0.14732 0.00487 -0.13822 1.67073 D9 -2.38860 -0.00004 -0.12639 0.02050 -0.10438 -2.49299 D10 0.00263 -0.00016 0.00354 -0.01961 -0.01805 -0.01542 D11 -3.13888 -0.00011 0.00307 -0.01548 -0.01439 3.12992 D12 -3.13436 -0.00001 -0.00418 0.01042 0.00741 -3.12694 D13 0.00733 0.00003 -0.00465 0.01455 0.01107 0.01840 D14 -2.49675 -0.00018 -0.07112 -0.16259 -0.23291 -2.72966 D15 0.64493 -0.00013 -0.07160 -0.15846 -0.22925 0.41568 D16 1.80600 0.00002 -0.03130 -0.00208 -0.03326 1.77274 D17 -1.34123 0.00008 -0.03065 -0.00664 -0.03715 -1.37838 D18 -2.63616 0.00000 -0.05598 -0.00296 -0.05808 -2.69424 D19 0.00067 0.00003 -0.00063 0.00590 0.00479 0.00546 D20 3.13662 0.00009 0.00002 0.00134 0.00091 3.13753 D21 1.84169 0.00000 -0.02532 0.00503 -0.02003 1.82166 D22 3.13607 0.00009 0.00091 -0.00040 0.00009 3.13616 D23 -0.01117 0.00014 0.00155 -0.00496 -0.00379 -0.01496 D24 -1.30610 0.00006 -0.02378 -0.00127 -0.02472 -1.33082 D25 1.38116 -0.00045 -0.10629 -0.05977 -0.16887 1.21228 D26 -0.62995 -0.00057 -0.10811 -0.02711 -0.13714 -0.76710 D27 -2.32208 0.00006 -0.05800 0.12852 0.07332 -2.24876 D28 -2.72883 -0.00026 -0.11765 -0.06538 -0.18630 -2.91513 D29 1.54325 -0.00038 -0.11947 -0.03273 -0.15457 1.38867 D30 -0.14888 0.00025 -0.06936 0.12291 0.05589 -0.09299 D31 -0.71744 0.00034 -0.12506 -0.07583 -0.20131 -0.91875 D32 -2.72855 0.00022 -0.12688 -0.04317 -0.16958 -2.89813 D33 1.86251 0.00085 -0.07677 0.11247 0.04089 1.90340 D34 -2.50255 -0.00006 -0.07056 -0.20180 -0.27081 -2.77336 D35 0.64300 -0.00013 -0.07113 -0.20770 -0.27729 0.36571 D36 -0.00335 0.00003 -0.01035 0.03290 0.02037 0.01702 D37 -3.14098 -0.00004 -0.01093 0.02700 0.01389 -3.12709 D38 -3.13319 -0.00011 0.00834 -0.02819 -0.01922 3.13078 D39 0.01236 -0.00018 0.00776 -0.03409 -0.02569 -0.01333 Item Value Threshold Converged? Maximum Force 0.001485 0.000450 NO RMS Force 0.000498 0.000300 NO Maximum Displacement 0.586382 0.001800 NO RMS Displacement 0.179105 0.001200 NO Predicted change in Energy=-2.001929D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.887255 -2.051225 -1.271875 2 1 0 -1.391467 -1.670375 -2.145506 3 1 0 -2.281929 -1.319534 -0.593379 4 6 0 -2.100276 0.673840 1.672431 5 1 0 -2.564884 0.001443 2.368751 6 1 0 -1.051248 0.517734 1.506715 7 6 0 -2.785674 1.616252 1.059504 8 1 0 -3.835961 1.754772 1.233982 9 1 0 -2.336809 2.299153 0.363472 10 6 0 -1.423042 4.693004 3.259399 11 1 0 -0.386829 4.864513 3.032833 12 1 0 -1.807545 3.732133 2.976875 13 6 0 -2.135973 5.612714 3.871757 14 1 0 -1.721025 6.562823 4.151244 15 6 0 -1.961186 -3.347778 -1.057201 16 1 0 -1.547739 -4.063017 -1.743247 17 1 0 -3.168478 5.456920 4.119105 18 1 0 -2.441669 -3.752049 -0.187076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074282 0.000000 3 H 1.073078 1.823488 0.000000 4 C 4.017498 4.535901 3.023315 0.000000 5 H 4.234003 4.954835 3.255650 1.073703 0.000000 6 H 3.875438 4.271098 3.049676 1.073448 1.816798 7 C 4.437665 4.797688 3.406555 1.316659 2.090570 8 H 4.956045 5.397047 3.899438 2.091232 2.444893 9 H 4.669287 4.790176 3.743457 2.100229 3.058207 10 C 8.138339 8.349047 7.192510 4.373876 4.909969 11 H 8.283069 8.398170 7.415070 4.727403 5.369765 12 H 7.176730 7.456473 6.204119 3.337727 3.855052 13 C 9.233351 9.476557 8.247109 5.406551 5.824891 14 H 10.180357 10.370304 9.217245 6.400661 6.851356 15 C 1.316284 2.079103 2.105180 4.862474 4.828963 16 H 2.093985 2.431249 3.063973 5.866001 5.870515 17 H 9.331476 9.654090 8.301434 5.477693 5.761102 18 H 2.092120 3.044953 2.471381 4.812775 4.542701 6 7 8 9 10 6 H 0.000000 7 C 2.101184 0.000000 8 H 3.059292 1.073654 0.000000 9 H 2.476514 1.073450 1.817029 0.000000 10 C 4.543458 4.020287 4.307865 3.866767 0.000000 11 H 4.654566 4.494407 4.980248 4.184374 1.074469 12 H 3.614653 3.018278 3.325974 3.027115 1.072816 13 C 5.720916 4.929766 4.973081 4.829916 1.314960 14 H 6.632136 5.929663 6.008388 5.736313 2.092941 15 C 4.726927 5.459104 5.899180 5.835001 9.142036 16 H 5.638443 6.453061 6.924343 6.748193 10.085134 17 H 5.975183 4.925285 4.740820 4.976741 2.090266 18 H 4.799296 5.521861 5.855640 6.077099 9.177946 11 12 13 14 15 11 H 0.000000 12 H 1.817649 0.000000 13 C 2.079207 2.108379 0.000000 14 H 2.432113 3.065849 1.073779 0.000000 15 C 9.308529 8.150001 10.228177 11.198464 0.000000 16 H 10.191146 9.116547 11.202414 12.152511 1.073855 17 H 3.044422 2.476231 1.073089 1.821860 10.284669 18 H 9.425249 8.150195 10.211090 11.213247 1.073041 16 17 18 16 H 0.000000 17 H 11.297043 0.000000 18 H 1.821396 10.191984 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.2538531 0.4130581 0.4125158 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.4484430745 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805009744 A.U. after 12 cycles Convg = 0.4743D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004044816 -0.002306597 -0.002008839 2 1 -0.000992489 0.001546552 -0.000179593 3 1 -0.001080821 -0.001195119 0.000080349 4 6 -0.000116730 -0.001455908 0.000540268 5 1 -0.000443616 0.000246042 0.000257488 6 1 0.000176791 0.001626903 -0.000708591 7 6 -0.000822932 0.000951878 -0.000045356 8 1 -0.000198298 -0.000485534 0.000250814 9 1 0.001288971 -0.000991164 -0.000273144 10 6 0.005305221 0.001207663 0.001862143 11 1 0.000141777 -0.000365815 -0.001258794 12 1 -0.002388255 0.001047691 0.000357315 13 6 -0.002451056 -0.001632359 -0.000814502 14 1 0.000273544 -0.000302014 -0.000124089 15 6 -0.001717945 0.001871060 0.001403907 16 1 0.000006895 0.000430379 -0.000104110 17 1 -0.000720185 0.000148054 0.000197894 18 1 -0.000305684 -0.000341712 0.000566840 ------------------------------------------------------------------- Cartesian Forces: Max 0.005305221 RMS 0.001383004 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002511158 RMS 0.000733781 Search for a local minimum. Step number 47 out of a maximum of 96 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 46 47 DE= -1.99D-04 DEPred=-2.00D-04 R= 9.92D-01 SS= 1.41D+00 RLast= 1.06D+00 DXNew= 3.2033D+00 3.1872D+00 Trust test= 9.92D-01 RLast= 1.06D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 ITU= -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00008 0.00068 0.00141 0.00262 0.01041 Eigenvalues --- 0.01061 0.01336 0.02060 0.02295 0.02447 Eigenvalues --- 0.02722 0.02809 0.03313 0.03578 0.04040 Eigenvalues --- 0.05435 0.06056 0.07104 0.07730 0.08046 Eigenvalues --- 0.08445 0.08833 0.09278 0.11357 0.13672 Eigenvalues --- 0.14229 0.15631 0.16028 0.16220 0.17181 Eigenvalues --- 0.19306 0.21674 0.28510 0.36770 0.37025 Eigenvalues --- 0.37226 0.37230 0.37233 0.37247 0.37336 Eigenvalues --- 0.37795 0.38749 0.42275 0.48439 0.59555 Eigenvalues --- 0.69377 0.77256 0.82598 Eigenvalue 1 is 7.81D-05 Eigenvector: D2 D1 D3 D8 D5 1 0.30021 0.29431 0.27826 0.26864 0.26634 D7 D4 D9 D6 D31 1 0.26275 0.26045 0.24669 0.24439 0.20571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 47 46 45 44 43 RFO step: Lambda=-1.37298880D-04. EnCoef did 100 forward-backward iterations Matrix for removal 2 Erem= -232.804594444142 Crem= 0.712D-03 DidBck=T Rises=F En-DIIS coefs: 0.67689 0.00784 0.00192 0.00071 0.31263 Point # 5 is marked for removal RFO step: Lambda=-4.82118047D-04 EMin= 1.00000000D-04 Iteration 1 RMS(Cart)= 0.07793996 RMS(Int)= 0.00677296 Iteration 2 RMS(Cart)= 0.00555299 RMS(Int)= 0.00202688 Iteration 3 RMS(Cart)= 0.00002805 RMS(Int)= 0.00202675 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00202675 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03010 0.00024 -0.00007 0.00033 0.00026 2.03036 R2 2.02782 -0.00037 0.00024 0.00052 0.00076 2.02858 R3 7.59197 0.00017 -0.05618 0.00029 -0.05589 7.53608 R4 2.48742 -0.00151 -0.00051 -0.00368 -0.00419 2.48323 R5 2.02900 0.00020 -0.00014 -0.00042 -0.00056 2.02844 R6 2.02852 0.00005 -0.00003 -0.00004 -0.00007 2.02845 R7 2.48812 -0.00060 -0.00045 -0.00020 -0.00065 2.48747 R8 2.02891 0.00017 -0.00012 -0.00037 -0.00049 2.02842 R9 2.02853 0.00009 -0.00004 0.00008 0.00004 2.02857 R10 7.59724 0.00025 -0.06069 0.00245 -0.05824 7.53901 R11 2.03045 0.00034 -0.00012 0.00066 0.00054 2.03099 R12 2.02733 -0.00018 0.00030 0.00082 0.00112 2.02845 R13 2.48491 -0.00002 0.00015 -0.00023 -0.00008 2.48483 R14 2.02915 -0.00019 -0.00012 -0.00044 -0.00056 2.02859 R15 2.02784 0.00072 0.00013 0.00199 0.00212 2.02996 R16 2.02929 -0.00022 -0.00010 -0.00053 -0.00062 2.02867 R17 2.02775 0.00073 0.00015 0.00198 0.00213 2.02989 A1 2.02885 -0.00030 -0.00053 0.00045 -0.00299 2.02586 A2 1.96058 -0.00035 -0.03646 0.01077 -0.02061 1.93997 A3 2.10337 0.00219 0.00628 0.01620 0.02678 2.13015 A4 0.33199 0.00086 0.10437 -0.01454 0.08837 0.42036 A5 2.15060 -0.00187 -0.00564 -0.01598 -0.02345 2.12715 A6 2.14794 -0.00172 -0.02025 -0.01092 -0.02697 2.12097 A7 1.64431 0.00043 -0.01869 0.01083 -0.00756 1.63675 A8 1.30405 0.00057 -0.06046 0.03326 -0.02910 1.27495 A9 1.74359 -0.00079 0.07537 -0.03549 0.04102 1.78461 A10 2.01741 0.00076 0.00189 0.00870 0.01439 2.03180 A11 2.12337 0.00027 0.00113 0.00434 0.00620 2.12958 A12 2.14235 -0.00103 -0.00301 -0.01297 -0.02054 2.12181 A13 2.12460 0.00020 0.00060 0.00433 0.00488 2.12948 A14 2.14066 -0.00091 -0.00255 -0.01160 -0.01819 2.12248 A15 1.68767 -0.00065 0.07635 -0.03455 0.04273 1.73040 A16 2.01789 0.00070 0.00196 0.00733 0.01334 2.03123 A17 1.71520 0.00034 -0.02592 0.01178 -0.01393 1.70127 A18 1.29347 0.00047 -0.05553 0.03167 -0.02545 1.26801 A19 1.91097 0.00007 -0.03760 0.00503 -0.03072 1.88025 A20 0.31425 0.00024 0.10651 -0.01823 0.08676 0.40100 A21 2.22224 -0.00251 -0.02274 -0.02341 -0.03912 2.18312 A22 2.01870 0.00026 0.00246 0.00450 0.00751 2.02621 A23 2.10530 0.00226 0.00553 0.01293 0.02189 2.12720 A24 2.15887 -0.00250 -0.00789 -0.01641 -0.02938 2.12949 A25 2.13006 -0.00067 0.00006 -0.00271 -0.00264 2.12742 A26 2.12641 0.00058 -0.00011 0.00278 0.00267 2.12908 A27 2.02672 0.00009 0.00005 -0.00008 -0.00003 2.02668 A28 2.12969 -0.00057 0.00020 -0.00137 -0.00117 2.12852 A29 2.12763 0.00036 -0.00035 0.00026 -0.00009 2.12755 A30 2.02586 0.00021 0.00016 0.00111 0.00126 2.02712 D1 -3.08856 -0.00050 0.19673 -0.07713 0.12260 -2.96596 D2 -1.07456 0.00015 0.21494 -0.07261 0.14161 -0.93295 D3 1.04491 -0.00073 0.18330 -0.07724 0.10950 1.15441 D4 1.34505 -0.00023 0.16019 -0.05317 0.10794 1.45299 D5 -2.92413 0.00041 0.17840 -0.04865 0.12695 -2.79718 D6 -0.80466 -0.00047 0.14676 -0.05327 0.09485 -0.70982 D7 -0.34328 0.00037 0.11000 -0.03037 0.07899 -0.26429 D8 1.67073 0.00102 0.12821 -0.02585 0.09799 1.76872 D9 -2.49299 0.00014 0.09657 -0.03048 0.06589 -2.42710 D10 -0.01542 0.00037 0.00513 0.01368 0.02023 0.00481 D11 3.12992 0.00038 0.00416 0.01256 0.01814 -3.13512 D12 -3.12694 -0.00049 -0.00299 -0.01392 -0.01758 3.13866 D13 0.01840 -0.00048 -0.00396 -0.01504 -0.01967 -0.00127 D14 -2.72966 0.00007 0.11620 -0.03488 0.08057 -2.64909 D15 0.41568 0.00009 0.11524 -0.03600 0.07849 0.49417 D16 1.77274 -0.00005 0.02994 -0.01375 0.01585 1.78859 D17 -1.37838 0.00016 0.03116 -0.00503 0.02586 -1.35251 D18 -2.69424 -0.00002 0.05230 -0.02138 0.02936 -2.66488 D19 0.00546 -0.00013 -0.00076 -0.00465 -0.00466 0.00079 D20 3.13753 0.00008 0.00046 0.00408 0.00534 -3.14032 D21 1.82166 -0.00010 0.02160 -0.01227 0.00884 1.83050 D22 3.13616 0.00009 0.00076 0.00324 0.00475 3.14091 D23 -0.01496 0.00030 0.00199 0.01196 0.01476 -0.00020 D24 -1.33082 0.00012 0.02312 -0.00439 0.01826 -1.31256 D25 1.21228 -0.00012 0.10603 -0.02137 0.08671 1.29900 D26 -0.76710 -0.00055 0.08788 -0.03768 0.05204 -0.71505 D27 -2.24876 -0.00022 -0.00259 -0.03686 -0.03993 -2.28868 D28 -2.91513 0.00001 0.11975 -0.02280 0.09929 -2.81584 D29 1.38867 -0.00042 0.10160 -0.03911 0.06462 1.45329 D30 -0.09299 -0.00010 0.01114 -0.03829 -0.02735 -0.12034 D31 -0.91875 0.00067 0.13531 -0.01711 0.11655 -0.80220 D32 -2.89813 0.00024 0.11716 -0.03342 0.08188 -2.81625 D33 1.90340 0.00057 0.02670 -0.03260 -0.01009 1.89330 D34 -2.77336 0.00003 0.13091 -0.00560 0.12455 -2.64881 D35 0.36571 0.00003 0.13310 -0.00829 0.12405 0.48976 D36 0.01702 -0.00057 -0.00527 -0.02491 -0.02940 -0.01238 D37 -3.12709 -0.00057 -0.00308 -0.02760 -0.02990 3.12620 D38 3.13078 0.00041 0.00411 0.02113 0.02522 -3.12718 D39 -0.01333 0.00041 0.00630 0.01844 0.02472 0.01139 Item Value Threshold Converged? Maximum Force 0.002511 0.000450 NO RMS Force 0.000734 0.000300 NO Maximum Displacement 0.285048 0.001800 NO RMS Displacement 0.079401 0.001200 NO Predicted change in Energy=-8.724250D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.848859 -2.026954 -1.279755 2 1 0 -1.253793 -1.651746 -2.091845 3 1 0 -2.326051 -1.288406 -0.663970 4 6 0 -2.098512 0.640919 1.673829 5 1 0 -2.550313 -0.052437 2.357447 6 1 0 -1.054633 0.497796 1.468793 7 6 0 -2.783729 1.615001 1.113179 8 1 0 -3.827817 1.764225 1.312649 9 1 0 -2.325499 2.304104 0.429439 10 6 0 -1.401778 4.679981 3.260730 11 1 0 -0.403458 4.891953 2.923805 12 1 0 -1.761556 3.685817 3.075250 13 6 0 -2.148252 5.594688 3.839603 14 1 0 -1.791025 6.592127 4.012432 15 6 0 -1.992240 -3.314032 -1.056938 16 1 0 -1.517759 -4.053716 -1.673537 17 1 0 -3.151206 5.388613 4.164477 18 1 0 -2.592510 -3.686612 -0.247803 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074418 0.000000 3 H 1.073479 1.822246 0.000000 4 C 3.987924 4.488894 3.039634 0.000000 5 H 4.197618 4.902545 3.272136 1.073406 0.000000 6 H 3.815714 4.163933 3.058709 1.073410 1.824697 7 C 4.456899 4.825403 3.434748 1.316315 2.093569 8 H 5.000988 5.466722 3.934575 2.093505 2.454359 9 H 4.680448 4.811879 3.755220 2.089549 3.053038 10 C 8.111650 8.292329 7.202721 4.395192 4.952861 11 H 8.223769 8.288535 7.400361 4.744148 5.420032 12 H 7.183972 7.446226 6.248465 3.368816 3.887406 13 C 9.186234 9.407068 8.227439 5.406743 5.852218 14 H 10.114304 10.271916 9.179204 6.401600 6.889537 15 C 1.314068 2.092733 2.090219 4.807289 4.754732 16 H 2.091041 2.452370 3.052785 5.794975 5.772801 17 H 9.291200 9.607726 8.281145 5.463706 5.764673 18 H 2.091030 3.055051 2.448589 4.760697 4.471726 6 7 8 9 10 6 H 0.000000 7 C 2.089110 0.000000 8 H 3.052667 1.073395 0.000000 9 H 2.440924 1.073471 1.824415 0.000000 10 C 4.563137 3.989470 4.264073 3.809758 0.000000 11 H 4.674367 4.436494 4.909659 4.075913 1.074753 12 H 3.639220 3.030321 3.326968 3.037676 1.073408 13 C 5.726696 4.865710 4.886602 4.742212 1.314917 14 H 6.644791 5.844905 5.894572 5.613433 2.091141 15 C 4.667811 5.443457 5.896862 5.820982 9.104677 16 H 5.550223 6.442267 6.935568 6.745133 10.031844 17 H 5.965101 4.866786 4.661213 4.913908 2.092706 18 H 4.777137 5.476854 5.802811 6.034785 9.150274 11 12 13 14 15 11 H 0.000000 12 H 1.822671 0.000000 13 C 2.092087 2.092261 0.000000 14 H 2.449702 3.053820 1.073483 0.000000 15 C 9.257902 8.131795 10.166894 11.129734 0.000000 16 H 10.119398 9.083545 11.130315 12.072236 1.073526 17 H 3.055497 2.452969 1.074210 1.822541 10.214813 18 H 9.404405 8.129322 10.151196 11.155467 1.074170 16 17 18 16 H 0.000000 17 H 11.220879 0.000000 18 H 1.822792 10.106437 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1036712 0.4172754 0.4161844 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.7904397009 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805124165 A.U. after 12 cycles Convg = 0.2100D-08 -V/T = 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001082298 0.002002863 -0.000282436 2 1 0.000156119 -0.000689562 0.000324232 3 1 0.000471774 0.000233194 -0.000016568 4 6 0.000397540 0.000263153 0.000323479 5 1 0.000110622 0.000011280 0.000201027 6 1 0.000140323 -0.000549285 0.000405892 7 6 -0.000232106 -0.000199096 -0.000640475 8 1 -0.000112035 0.000041039 -0.000115487 9 1 -0.000464546 0.000324360 -0.000130343 10 6 -0.000549456 -0.000229108 -0.002074433 11 1 -0.000252307 0.000033304 0.001131583 12 1 0.000444662 -0.000137000 0.000580284 13 6 0.000036904 0.000420086 0.000232016 14 1 0.000022136 0.000255445 0.000238693 15 6 0.000150643 -0.001477675 -0.000020031 16 1 0.000065196 -0.000253992 -0.000049239 17 1 0.000459723 -0.000221001 0.000057942 18 1 0.000237106 0.000171995 -0.000166137 ------------------------------------------------------------------- Cartesian Forces: Max 0.002074433 RMS 0.000568465 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001438299 RMS 0.000319399 Search for a local minimum. Step number 48 out of a maximum of 96 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 47 48 DE= -1.14D-04 DEPred=-8.72D-05 R= 1.31D+00 SS= 1.41D+00 RLast= 4.86D-01 DXNew= 5.0454D+00 1.4578D+00 Trust test= 1.31D+00 RLast= 4.86D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 ITU= 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00008 0.00059 0.00139 0.00262 0.01203 Eigenvalues --- 0.01339 0.01512 0.02223 0.02415 0.02438 Eigenvalues --- 0.02833 0.02938 0.03352 0.03673 0.04080 Eigenvalues --- 0.05295 0.05934 0.07228 0.07327 0.07606 Eigenvalues --- 0.08357 0.08744 0.09560 0.10689 0.13464 Eigenvalues --- 0.14138 0.15344 0.16024 0.16205 0.17247 Eigenvalues --- 0.19396 0.21648 0.28509 0.36765 0.37060 Eigenvalues --- 0.37226 0.37230 0.37233 0.37248 0.37346 Eigenvalues --- 0.37807 0.38773 0.42363 0.48458 0.59555 Eigenvalues --- 0.69409 0.77997 0.82636 Eigenvalue 1 is 8.46D-05 Eigenvector: D2 D1 D3 D5 D8 1 0.30212 0.29338 0.27592 0.27280 0.26746 D4 D7 D6 D9 D31 1 0.26406 0.25872 0.24660 0.24126 0.20617 En-DIIS/RFO-DIIS IScMMF= 0 using points: 48 47 46 45 44 RFO step: Lambda=-2.73591416D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.91301 0.62329 0.28336 -1.25633 0.43666 Iteration 1 RMS(Cart)= 0.14896512 RMS(Int)= 0.04869118 Iteration 2 RMS(Cart)= 0.06546583 RMS(Int)= 0.00482877 Iteration 3 RMS(Cart)= 0.00356597 RMS(Int)= 0.00308826 Iteration 4 RMS(Cart)= 0.00000607 RMS(Int)= 0.00308825 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00308825 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03036 -0.00040 -0.00032 -0.00059 -0.00091 2.02945 R2 2.02858 -0.00006 -0.00030 -0.00066 -0.00096 2.02762 R3 7.53608 0.00016 0.10260 0.00670 0.10930 7.64538 R4 2.48323 0.00144 0.00060 0.00133 0.00194 2.48517 R5 2.02844 0.00007 0.00019 -0.00003 0.00016 2.02860 R6 2.02845 0.00013 0.00004 0.00004 0.00008 2.02853 R7 2.48747 0.00086 0.00069 0.00058 0.00127 2.48875 R8 2.02842 0.00009 0.00018 -0.00006 0.00011 2.02853 R9 2.02857 0.00009 0.00008 -0.00004 0.00004 2.02861 R10 7.53901 0.00024 0.10914 0.00803 0.11717 7.65617 R11 2.03099 -0.00058 -0.00036 -0.00076 -0.00113 2.02986 R12 2.02845 -0.00012 -0.00028 -0.00071 -0.00099 2.02746 R13 2.48483 0.00025 -0.00031 0.00011 -0.00020 2.48463 R14 2.02859 0.00028 0.00034 0.00021 0.00054 2.02913 R15 2.02996 -0.00037 0.00012 -0.00038 -0.00026 2.02970 R16 2.02867 0.00023 0.00019 0.00018 0.00037 2.02904 R17 2.02989 -0.00032 0.00014 -0.00039 -0.00025 2.02964 A1 2.02586 0.00020 0.00319 -0.00099 0.00604 2.03190 A2 1.93997 0.00024 0.05244 0.00251 0.04683 1.98680 A3 2.13015 -0.00061 -0.00812 0.00269 -0.01138 2.11878 A4 0.42036 -0.00035 -0.15815 0.00521 -0.15171 0.26865 A5 2.12715 0.00042 0.00472 -0.00169 0.00533 2.13248 A6 2.12097 0.00033 0.02915 -0.00790 0.01436 2.13533 A7 1.63675 0.00027 0.02732 0.00060 0.02720 1.66395 A8 1.27495 0.00017 0.08684 0.02645 0.11490 1.38985 A9 1.78461 -0.00044 -0.10852 -0.02528 -0.13497 1.64964 A10 2.03180 -0.00023 -0.00089 -0.00029 -0.00730 2.02450 A11 2.12958 -0.00013 -0.00074 -0.00193 -0.00380 2.12578 A12 2.12181 0.00036 0.00161 0.00222 0.01109 2.13290 A13 2.12948 -0.00009 0.00028 -0.00233 -0.00205 2.12743 A14 2.12248 0.00029 0.00105 0.00189 0.00936 2.13184 A15 1.73040 -0.00038 -0.11021 -0.02406 -0.13522 1.59517 A16 2.03123 -0.00020 -0.00134 0.00044 -0.00732 2.02391 A17 1.70127 0.00018 0.03778 0.00052 0.03759 1.73886 A18 1.26801 0.00020 0.07937 0.02509 0.10567 1.37368 A19 1.88025 0.00031 0.05409 0.00507 0.05675 1.93699 A20 0.40100 0.00029 -0.16176 0.00874 -0.15203 0.24897 A21 2.18312 0.00037 0.03192 -0.00759 0.01237 2.19548 A22 2.02621 0.00028 -0.00179 0.00213 -0.00177 2.02444 A23 2.12720 -0.00049 -0.00720 0.00465 -0.00766 2.11953 A24 2.12949 0.00023 0.00881 -0.00645 0.00972 2.13921 A25 2.12742 0.00035 -0.00017 0.00106 0.00089 2.12831 A26 2.12908 -0.00040 0.00033 -0.00143 -0.00110 2.12798 A27 2.02668 0.00006 -0.00016 0.00037 0.00021 2.02689 A28 2.12852 0.00022 -0.00045 0.00052 0.00007 2.12858 A29 2.12755 -0.00018 0.00053 -0.00036 0.00016 2.12771 A30 2.02712 -0.00004 -0.00008 -0.00015 -0.00023 2.02689 D1 -2.96596 0.00018 -0.28885 -0.08121 -0.37385 2.94337 D2 -0.93295 -0.00015 -0.30966 -0.08377 -0.39111 -1.32406 D3 1.15441 0.00034 -0.27177 -0.07367 -0.35020 0.80421 D4 1.45299 0.00013 -0.23694 -0.07178 -0.31029 1.14270 D5 -2.79718 -0.00021 -0.25774 -0.07434 -0.32754 -3.12472 D6 -0.70982 0.00028 -0.21985 -0.06425 -0.28663 -0.99645 D7 -0.26429 -0.00009 -0.15262 -0.08628 -0.23869 -0.50298 D8 1.76872 -0.00042 -0.17343 -0.08884 -0.25594 1.51278 D9 -2.42710 0.00007 -0.13554 -0.07874 -0.21503 -2.64214 D10 0.00481 -0.00012 -0.00954 -0.00024 -0.01154 -0.00673 D11 -3.13512 -0.00019 -0.00769 -0.00108 -0.01053 3.13754 D12 3.13866 0.00023 0.00361 0.00128 0.00549 -3.13903 D13 -0.00127 0.00016 0.00547 0.00044 0.00651 0.00524 D14 -2.64909 -0.00007 -0.17889 0.00585 -0.17187 -2.82096 D15 0.49417 -0.00014 -0.17703 0.00502 -0.17086 0.32331 D16 1.78859 0.00001 -0.03919 -0.01776 -0.05645 1.73215 D17 -1.35251 -0.00005 -0.04180 -0.01930 -0.06083 -1.41334 D18 -2.66488 -0.00006 -0.06912 -0.03448 -0.10149 -2.76637 D19 0.00079 0.00003 0.00241 -0.00041 0.00111 0.00191 D20 -3.14032 -0.00003 -0.00020 -0.00195 -0.00327 3.13960 D21 1.83050 -0.00004 -0.02752 -0.01713 -0.04393 1.78657 D22 3.14091 -0.00001 -0.00018 -0.00113 -0.00229 3.13862 D23 -0.00020 -0.00007 -0.00279 -0.00268 -0.00668 -0.00687 D24 -1.31256 -0.00009 -0.03011 -0.01785 -0.04734 -1.35990 D25 1.29900 0.00003 -0.15940 -0.05910 -0.22142 1.07758 D26 -0.71505 0.00025 -0.13732 -0.04563 -0.18583 -0.90089 D27 -2.28868 0.00030 0.01312 -0.05248 -0.03983 -2.32851 D28 -2.81584 -0.00012 -0.17748 -0.06785 -0.24832 -3.06416 D29 1.45329 0.00011 -0.15540 -0.05438 -0.21273 1.24056 D30 -0.12034 0.00016 -0.00496 -0.06123 -0.06673 -0.18707 D31 -0.80220 -0.00038 -0.19474 -0.06761 -0.25892 -1.06112 D32 -2.81625 -0.00016 -0.17266 -0.05414 -0.22334 -3.03959 D33 1.89330 -0.00011 -0.02222 -0.06099 -0.07733 1.81597 D34 -2.64881 -0.00012 -0.20315 0.00012 -0.20135 -2.85016 D35 0.48976 0.00012 -0.20692 0.00413 -0.20111 0.28866 D36 -0.01238 0.00042 0.00743 0.00707 0.01365 0.00128 D37 3.12620 0.00066 0.00366 0.01109 0.01390 3.14009 D38 -3.12718 -0.00055 -0.00728 -0.00846 -0.01657 3.13944 D39 0.01139 -0.00031 -0.01104 -0.00445 -0.01632 -0.00493 Item Value Threshold Converged? Maximum Force 0.001438 0.000450 NO RMS Force 0.000319 0.000300 NO Maximum Displacement 0.903685 0.001800 NO RMS Displacement 0.205846 0.001200 NO Predicted change in Energy=-1.750348D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.988294 -2.041213 -1.269235 2 1 0 -1.732002 -1.643013 -2.233131 3 1 0 -2.288525 -1.330511 -0.523558 4 6 0 -2.049173 0.727624 1.680009 5 1 0 -2.520647 0.091276 2.404681 6 1 0 -0.990517 0.598313 1.558258 7 6 0 -2.733654 1.609033 0.980680 8 1 0 -3.792782 1.732286 1.104612 9 1 0 -2.267649 2.249350 0.255957 10 6 0 -1.419600 4.638986 3.327395 11 1 0 -0.350752 4.731225 3.273820 12 1 0 -1.832889 3.727754 2.940187 13 6 0 -2.165210 5.591567 3.842544 14 1 0 -1.740686 6.498956 4.229078 15 6 0 -1.924786 -3.331288 -1.021965 16 1 0 -1.621630 -4.039140 -1.770242 17 1 0 -3.234556 5.508098 3.898770 18 1 0 -2.175638 -3.737981 -0.060076 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073939 0.000000 3 H 1.072972 1.824833 0.000000 4 C 4.045763 4.586195 3.024718 0.000000 5 H 4.281187 5.013883 3.263425 1.073488 0.000000 6 H 3.994668 4.466316 3.120761 1.073451 1.820664 7 C 4.352237 4.680565 3.331935 1.316988 2.092065 8 H 4.809430 5.174938 3.780800 2.092988 2.449780 9 H 4.562146 4.651126 3.663808 2.095544 3.055864 10 C 8.128805 8.395270 7.156798 4.290570 4.769210 11 H 8.317861 8.536117 7.410782 4.631812 5.195476 12 H 7.143134 7.457785 6.147454 3.261228 3.739485 13 C 9.188085 9.457307 8.184939 5.324281 5.696226 14 H 10.160080 10.394801 9.175414 6.316738 6.707840 15 C 1.315093 2.086711 2.093758 4.877592 4.879641 16 H 2.092167 2.442923 3.055428 5.899921 5.941258 17 H 9.233283 9.539196 8.198691 5.401940 5.664267 18 H 2.091934 3.050881 2.454276 4.794321 4.566976 6 7 8 9 10 6 H 0.000000 7 C 2.096110 0.000000 8 H 3.056858 1.073454 0.000000 9 H 2.460280 1.073494 1.820330 0.000000 10 C 4.431816 4.051472 4.361383 3.982872 0.000000 11 H 4.520334 4.548054 5.054372 4.352206 1.074157 12 H 3.523169 3.023248 3.345506 3.095123 1.072884 13 C 5.615199 4.937001 5.003931 4.903521 1.314810 14 H 6.520247 5.953942 6.057601 5.841449 2.091798 15 C 4.792930 5.391811 5.800993 5.735344 9.093811 16 H 5.743099 6.380127 6.803531 6.638368 10.066607 17 H 5.883850 4.895800 4.730295 4.982412 2.091863 18 H 4.777757 5.475866 5.821982 5.996372 9.067531 11 12 13 14 15 11 H 0.000000 12 H 1.820713 0.000000 13 C 2.087077 2.097256 0.000000 14 H 2.443216 3.057662 1.073770 0.000000 15 C 9.270139 8.095503 10.165559 11.146346 0.000000 16 H 10.196911 9.086111 11.160169 12.126726 1.073721 17 H 3.051297 2.460319 1.074071 1.822786 10.201170 18 H 9.282916 8.053338 10.112914 11.107695 1.074038 16 17 18 16 H 0.000000 17 H 11.220025 0.000000 18 H 1.822715 10.113542 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3763998 0.4186130 0.4157618 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.8248889016 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805378524 A.U. after 12 cycles Convg = 0.5443D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000818397 -0.000637174 -0.000296090 2 1 -0.000408661 0.000532524 0.000024019 3 1 -0.000081152 0.000282049 -0.000350441 4 6 -0.000116998 -0.000418309 0.000366561 5 1 -0.000247238 0.000089962 0.000242223 6 1 0.000110937 0.000646574 -0.000316557 7 6 -0.000253804 0.000270333 -0.000318507 8 1 -0.000199666 -0.000304277 0.000205142 9 1 0.000548088 -0.000411557 -0.000138022 10 6 0.001455717 0.000004330 0.000344825 11 1 0.000109833 -0.000025830 -0.000014942 12 1 -0.000601508 0.000245176 0.000066970 13 6 -0.000962467 0.000064019 -0.000277791 14 1 -0.000014702 -0.000003049 -0.000004913 15 6 -0.000447930 -0.000258286 0.000430678 16 1 0.000098073 -0.000036463 0.000023522 17 1 0.000186712 -0.000093519 0.000149710 18 1 0.000006371 0.000053497 -0.000136387 ------------------------------------------------------------------- Cartesian Forces: Max 0.001455717 RMS 0.000383562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000682878 RMS 0.000217053 Search for a local minimum. Step number 49 out of a maximum of 96 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 48 49 DE= -2.54D-04 DEPred=-1.75D-04 R= 1.45D+00 SS= 1.41D+00 RLast= 1.22D+00 DXNew= 5.0454D+00 3.6655D+00 Trust test= 1.45D+00 RLast= 1.22D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 ITU= -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00006 0.00049 0.00156 0.00263 0.00783 Eigenvalues --- 0.01014 0.01336 0.01949 0.02262 0.02544 Eigenvalues --- 0.02747 0.02790 0.03278 0.03594 0.04004 Eigenvalues --- 0.05490 0.06342 0.07307 0.07560 0.08049 Eigenvalues --- 0.08280 0.08482 0.08683 0.10980 0.13470 Eigenvalues --- 0.14737 0.15866 0.16027 0.16222 0.17250 Eigenvalues --- 0.19257 0.21806 0.28510 0.36758 0.37078 Eigenvalues --- 0.37226 0.37230 0.37232 0.37251 0.37382 Eigenvalues --- 0.37836 0.38835 0.42365 0.48433 0.59555 Eigenvalues --- 0.69401 0.77878 0.82758 Eigenvalue 1 is 6.00D-05 Eigenvector: D2 D1 D3 D5 D4 1 0.30705 0.30528 0.29183 0.26208 0.26030 D6 D8 D7 D9 D28 1 0.24686 0.24428 0.24251 0.22907 0.20470 En-DIIS/RFO-DIIS IScMMF= 0 using points: 49 48 47 46 45 RFO step: Lambda=-1.47415882D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.36001 0.75855 0.53235 -0.14804 -0.50287 Iteration 1 RMS(Cart)= 0.05530954 RMS(Int)= 0.00673969 Iteration 2 RMS(Cart)= 0.00579714 RMS(Int)= 0.00413752 Iteration 3 RMS(Cart)= 0.00011946 RMS(Int)= 0.00413637 Iteration 4 RMS(Cart)= 0.00000047 RMS(Int)= 0.00413637 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02945 0.00008 0.00034 -0.00027 0.00007 2.02952 R2 2.02762 -0.00003 0.00041 -0.00020 0.00021 2.02783 R3 7.64538 0.00027 0.03803 0.06185 0.09988 7.74527 R4 2.48517 0.00028 -0.00089 0.00128 0.00039 2.48555 R5 2.02860 0.00022 -0.00002 0.00001 -0.00001 2.02859 R6 2.02853 0.00007 0.00002 0.00011 0.00013 2.02866 R7 2.48875 -0.00032 -0.00019 0.00000 -0.00019 2.48856 R8 2.02853 0.00019 0.00000 -0.00007 -0.00007 2.02846 R9 2.02861 0.00009 0.00009 0.00005 0.00014 2.02875 R10 7.65617 0.00035 0.03950 0.06271 0.10221 7.75838 R11 2.02986 0.00011 0.00054 -0.00040 0.00014 2.03000 R12 2.02746 0.00000 0.00044 -0.00022 0.00022 2.02768 R13 2.48463 0.00037 -0.00027 0.00097 0.00070 2.48533 R14 2.02913 -0.00001 -0.00007 0.00004 -0.00003 2.02910 R15 2.02970 -0.00017 0.00068 -0.00130 -0.00061 2.02909 R16 2.02904 0.00004 -0.00011 0.00018 0.00007 2.02911 R17 2.02964 -0.00014 0.00069 -0.00116 -0.00048 2.02916 A1 2.03190 -0.00030 -0.00100 -0.00224 0.00094 2.03284 A2 1.98680 -0.00027 0.02326 0.00353 0.01613 2.00293 A3 2.11878 0.00049 0.00195 0.00145 -0.00495 2.11382 A4 0.26865 0.00010 -0.06286 -0.00971 -0.06980 0.19886 A5 2.13248 -0.00019 -0.00112 0.00084 0.00403 2.13651 A6 2.13533 -0.00017 0.01924 -0.00043 0.00773 2.14306 A7 1.66395 0.00030 0.01099 -0.00052 0.00978 1.67373 A8 1.38985 0.00028 0.01064 0.01468 0.02678 1.41663 A9 1.64964 -0.00049 -0.02008 -0.01269 -0.03363 1.61601 A10 2.02450 0.00031 0.00615 -0.00050 -0.00091 2.02360 A11 2.12578 0.00009 0.00244 -0.00212 -0.00034 2.12543 A12 2.13290 -0.00040 -0.00859 0.00262 0.00125 2.13415 A13 2.12743 -0.00001 0.00216 -0.00287 -0.00007 2.12737 A14 2.13184 -0.00031 -0.00768 0.00241 0.00111 2.13295 A15 1.59517 -0.00030 -0.02158 -0.01203 -0.03417 1.56100 A16 2.02391 0.00033 0.00552 0.00046 -0.00104 2.02287 A17 1.73886 0.00016 0.01458 -0.00084 0.01307 1.75193 A18 1.37368 0.00022 0.00949 0.01343 0.02399 1.39767 A19 1.93699 0.00017 0.01880 0.00364 0.01953 1.95652 A20 0.24897 0.00011 -0.06510 -0.00698 -0.06936 0.17960 A21 2.19548 -0.00066 0.02194 -0.00161 0.00122 2.19670 A22 2.02444 0.00021 -0.00029 0.00256 -0.00166 2.02278 A23 2.11953 0.00047 0.00080 0.00123 -0.00565 2.11388 A24 2.13921 -0.00068 -0.00088 -0.00381 0.00731 2.14652 A25 2.12831 0.00004 -0.00112 0.00177 0.00065 2.12896 A26 2.12798 -0.00005 0.00146 -0.00245 -0.00100 2.12698 A27 2.02689 0.00001 -0.00034 0.00070 0.00035 2.02725 A28 2.12858 0.00004 -0.00058 0.00131 0.00073 2.12931 A29 2.12771 -0.00002 0.00038 -0.00108 -0.00069 2.12701 A30 2.02689 -0.00002 0.00020 -0.00023 -0.00003 2.02686 D1 2.94337 -0.00020 -0.03705 -0.06352 -0.10549 2.83788 D2 -1.32406 0.00007 -0.04496 -0.06371 -0.10703 -1.43108 D3 0.80421 -0.00026 -0.03649 -0.05924 -0.10123 0.70299 D4 1.14270 0.00000 -0.02518 -0.04605 -0.07322 1.06949 D5 -3.12472 0.00027 -0.03309 -0.04624 -0.07475 3.08371 D6 -0.99645 -0.00006 -0.02463 -0.04177 -0.06895 -1.06540 D7 -0.50298 0.00005 0.01696 -0.04725 -0.02937 -0.53235 D8 1.51278 0.00032 0.00906 -0.04744 -0.03091 1.48187 D9 -2.64214 -0.00001 0.01752 -0.04297 -0.02511 -2.66724 D10 -0.00673 0.00016 -0.00086 0.00639 0.00251 -0.00423 D11 3.13754 0.00013 0.00042 0.00361 0.00100 3.13854 D12 -3.13903 -0.00004 -0.00135 0.00008 -0.00009 -3.13913 D13 0.00524 -0.00008 -0.00008 -0.00271 -0.00160 0.00364 D14 -2.82096 0.00004 -0.07253 -0.01140 -0.08209 -2.90304 D15 0.32331 0.00000 -0.07125 -0.01418 -0.08359 0.23972 D16 1.73215 -0.00002 -0.00085 -0.01060 -0.01090 1.72125 D17 -1.41334 0.00010 0.00080 -0.01180 -0.01078 -1.42412 D18 -2.76637 -0.00001 0.00042 -0.01978 -0.01720 -2.78357 D19 0.00191 -0.00007 0.00125 -0.00147 -0.00104 0.00087 D20 3.13960 0.00004 0.00291 -0.00267 -0.00092 3.13868 D21 1.78657 -0.00007 0.00253 -0.01065 -0.00734 1.77923 D22 3.13862 0.00002 0.00183 -0.00124 -0.00041 3.13821 D23 -0.00687 0.00013 0.00349 -0.00244 -0.00029 -0.00716 D24 -1.35990 0.00002 0.00311 -0.01042 -0.00671 -1.36661 D25 1.07758 -0.00005 -0.00823 -0.03794 -0.04963 1.02795 D26 -0.90089 -0.00011 -0.01020 -0.04281 -0.05588 -0.95677 D27 -2.32851 -0.00004 0.04715 -0.02412 0.02359 -2.30493 D28 -3.06416 -0.00011 -0.00773 -0.04361 -0.05542 -3.11958 D29 1.24056 -0.00016 -0.00970 -0.04848 -0.06168 1.17889 D30 -0.18707 -0.00009 0.04765 -0.02979 0.01779 -0.16927 D31 -1.06112 0.00023 -0.01672 -0.04175 -0.05553 -1.11665 D32 -3.03959 0.00017 -0.01869 -0.04662 -0.06178 -3.10137 D33 1.81597 0.00024 0.03866 -0.02793 0.01769 1.83365 D34 -2.85016 0.00002 -0.07447 -0.01363 -0.08507 -2.93523 D35 0.28866 0.00013 -0.07914 -0.00575 -0.08187 0.20678 D36 0.00128 -0.00003 -0.00208 0.00180 -0.00215 -0.00088 D37 3.14009 0.00007 -0.00676 0.00967 0.00104 3.14114 D38 3.13944 0.00002 0.00421 -0.00377 -0.00072 3.13872 D39 -0.00493 0.00013 -0.00047 0.00410 0.00248 -0.00245 Item Value Threshold Converged? Maximum Force 0.000683 0.000450 NO RMS Force 0.000217 0.000300 YES Maximum Displacement 0.215432 0.001800 NO RMS Displacement 0.060352 0.001200 NO Predicted change in Energy=-5.606776D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.004206 -2.075754 -1.279937 2 1 0 -1.846003 -1.688140 -2.268954 3 1 0 -2.225885 -1.357250 -0.514356 4 6 0 -2.042634 0.752398 1.686332 5 1 0 -2.519873 0.133719 2.422432 6 1 0 -0.980536 0.631042 1.588022 7 6 0 -2.724514 1.603542 0.948236 8 1 0 -3.787019 1.717646 1.049662 9 1 0 -2.254016 2.227384 0.212030 10 6 0 -1.419133 4.668225 3.348088 11 1 0 -0.347429 4.739912 3.365016 12 1 0 -1.822709 3.788453 2.884994 13 6 0 -2.171757 5.611638 3.870803 14 1 0 -1.750441 6.484562 4.332806 15 6 0 -1.920109 -3.365068 -1.033754 16 1 0 -1.695673 -4.078094 -1.804584 17 1 0 -3.243822 5.552540 3.860182 18 1 0 -2.073233 -3.765432 -0.049235 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073977 0.000000 3 H 1.073082 1.825490 0.000000 4 C 4.098618 4.651793 3.054050 0.000000 5 H 4.342260 5.077635 3.306681 1.073482 0.000000 6 H 4.074289 4.583001 3.150268 1.073520 1.820200 7 C 4.361285 4.685857 3.339774 1.316887 2.091772 8 H 4.795345 5.136159 3.786591 2.092828 2.449281 9 H 4.561289 4.653287 3.657598 2.096147 3.056140 10 C 8.200133 8.493336 7.202477 4.299289 4.757123 11 H 8.412716 8.677972 7.466827 4.646716 5.179285 12 H 7.195034 7.520425 6.180323 3.271512 3.749278 13 C 9.254954 9.544081 8.233950 5.329240 5.676844 14 H 10.239447 10.506446 9.231199 6.320356 6.676433 15 C 1.315298 2.084058 2.096332 4.936335 4.954437 16 H 2.092801 2.439287 3.057582 5.969969 6.023814 17 H 9.281612 9.588933 8.241236 5.404612 5.652861 18 H 2.091507 3.048594 2.457434 4.839826 4.638103 6 7 8 9 10 6 H 0.000000 7 C 2.096794 0.000000 8 H 3.057268 1.073417 0.000000 9 H 2.462400 1.073567 1.819769 0.000000 10 C 4.425952 4.105557 4.426688 4.060739 0.000000 11 H 4.521211 4.618244 5.130861 4.459730 1.074232 12 H 3.515770 3.055834 3.393405 3.125332 1.073000 13 C 5.606820 4.991170 5.072581 4.984633 1.315181 14 H 6.510783 6.019011 6.135973 5.946255 2.092490 15 C 4.870873 5.409476 5.801720 5.739250 9.164350 16 H 5.847833 6.396680 6.790512 6.643608 10.155028 17 H 5.874208 4.933933 4.785446 5.034421 2.091350 18 H 4.817009 5.499545 5.848827 6.001232 9.115713 11 12 13 14 15 11 H 0.000000 12 H 1.819930 0.000000 13 C 2.084202 2.101822 0.000000 14 H 2.439029 3.061108 1.073755 0.000000 15 C 9.354849 8.157140 10.232265 11.218019 0.000000 16 H 10.310177 9.159195 11.239554 12.216393 1.073758 17 H 3.048713 2.466283 1.073746 1.822698 10.257999 18 H 9.326113 8.107629 10.163948 11.152078 1.073786 16 17 18 16 H 0.000000 17 H 11.279869 0.000000 18 H 1.822514 10.172434 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3817581 0.4129663 0.4095746 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 174.2734488470 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805423572 A.U. after 10 cycles Convg = 0.4400D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000873151 -0.001137896 -0.001214761 2 1 -0.000375504 0.000981965 0.000170013 3 1 -0.000157284 -0.000003670 -0.000257048 4 6 0.000015626 -0.000642866 0.000522974 5 1 -0.000303001 0.000076637 0.000194333 6 1 0.000092807 0.000789658 -0.000413452 7 6 -0.000321876 0.000538725 -0.000491839 8 1 -0.000220936 -0.000327667 0.000294439 9 1 0.000670414 -0.000528197 -0.000111678 10 6 0.002409296 0.000951427 0.000573319 11 1 0.000243780 -0.000338827 -0.000144423 12 1 -0.001202805 0.000511005 0.000403100 13 6 -0.001274451 -0.001022069 -0.000575860 14 1 0.000079692 -0.000068865 -0.000128591 15 6 -0.000392632 0.000183871 0.001037442 16 1 0.000022814 0.000099580 -0.000022802 17 1 -0.000128967 0.000060941 0.000121500 18 1 -0.000030123 -0.000123754 0.000043334 ------------------------------------------------------------------- Cartesian Forces: Max 0.002409296 RMS 0.000630454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001432063 RMS 0.000354369 Search for a local minimum. Step number 50 out of a maximum of 96 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 49 50 DE= -4.50D-05 DEPred=-5.61D-05 R= 8.03D-01 SS= 1.41D+00 RLast= 3.67D-01 DXNew= 5.0454D+00 1.1008D+00 Trust test= 8.03D-01 RLast= 3.67D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 ITU= 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00084 0.00161 0.00260 0.00536 Eigenvalues --- 0.01011 0.01268 0.01589 0.02186 0.02555 Eigenvalues --- 0.02727 0.02793 0.03192 0.03605 0.03981 Eigenvalues --- 0.05568 0.06394 0.07450 0.07666 0.08059 Eigenvalues --- 0.08214 0.08402 0.08557 0.11198 0.13521 Eigenvalues --- 0.15528 0.15910 0.16028 0.16235 0.18509 Eigenvalues --- 0.19246 0.21817 0.28510 0.36769 0.37104 Eigenvalues --- 0.37227 0.37230 0.37234 0.37250 0.37427 Eigenvalues --- 0.37932 0.38826 0.42383 0.48658 0.59555 Eigenvalues --- 0.69463 0.78022 0.82961 Eigenvalue 1 is 5.17D-05 Eigenvector: D1 D2 D3 D4 D5 1 0.30852 0.30833 0.29513 0.25540 0.25520 D7 D8 D6 D9 D28 1 0.24625 0.24605 0.24201 0.23286 0.20929 En-DIIS/RFO-DIIS IScMMF= 0 using points: 50 49 48 47 46 RFO step: Lambda=-2.99479507D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.63313 0.33256 0.41920 0.07080 -0.45569 Iteration 1 RMS(Cart)= 0.06725452 RMS(Int)= 0.00531766 Iteration 2 RMS(Cart)= 0.00585139 RMS(Int)= 0.00230157 Iteration 3 RMS(Cart)= 0.00005193 RMS(Int)= 0.00230096 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00230096 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02952 0.00014 -0.00019 -0.00019 -0.00038 2.02914 R2 2.02783 -0.00015 0.00011 -0.00043 -0.00032 2.02751 R3 7.74527 0.00018 0.01078 0.06747 0.07824 7.82351 R4 2.48555 0.00002 -0.00098 0.00059 -0.00039 2.48516 R5 2.02859 0.00022 -0.00019 0.00040 0.00022 2.02880 R6 2.02866 0.00004 -0.00002 0.00002 0.00001 2.02867 R7 2.48856 -0.00024 0.00014 0.00017 0.00031 2.48886 R8 2.02846 0.00021 -0.00014 0.00038 0.00024 2.02870 R9 2.02875 0.00006 0.00005 -0.00001 0.00004 2.02879 R10 7.75838 0.00026 0.01209 0.06842 0.08051 7.83889 R11 2.03000 0.00022 -0.00008 -0.00037 -0.00045 2.02955 R12 2.02768 -0.00014 0.00020 -0.00036 -0.00016 2.02752 R13 2.48533 -0.00021 -0.00058 0.00032 -0.00025 2.48508 R14 2.02910 -0.00008 0.00005 0.00012 0.00017 2.02928 R15 2.02909 0.00012 0.00135 -0.00081 0.00055 2.02963 R16 2.02911 -0.00004 -0.00011 0.00013 0.00002 2.02913 R17 2.02916 0.00009 0.00132 -0.00086 0.00046 2.02962 A1 2.03284 -0.00046 0.00104 -0.00365 -0.00067 2.03217 A2 2.00293 -0.00046 0.01284 0.00086 0.00782 2.01076 A3 2.11382 0.00110 0.00716 0.00170 0.00421 2.11803 A4 0.19886 0.00018 -0.02983 -0.00578 -0.03465 0.16421 A5 2.13651 -0.00064 -0.00823 0.00194 -0.00354 2.13297 A6 2.14306 -0.00062 0.00352 -0.00149 -0.00480 2.13826 A7 1.67373 0.00029 0.00812 -0.00348 0.00445 1.67818 A8 1.41663 0.00032 0.01487 0.02440 0.03937 1.45600 A9 1.61601 -0.00055 -0.02053 -0.01850 -0.03945 1.57657 A10 2.02360 0.00038 0.00678 -0.00085 0.00259 2.02618 A11 2.12543 0.00013 0.00236 -0.00152 0.00067 2.12610 A12 2.13415 -0.00051 -0.00914 0.00237 -0.00325 2.13090 A13 2.12737 0.00000 0.00230 -0.00265 0.00010 2.12747 A14 2.13295 -0.00040 -0.00832 0.00239 -0.00281 2.13014 A15 1.56100 -0.00035 -0.02086 -0.01708 -0.03825 1.52275 A16 2.02287 0.00040 0.00602 0.00026 0.00271 2.02558 A17 1.75193 0.00016 0.00973 -0.00320 0.00627 1.75820 A18 1.39767 0.00026 0.01405 0.02291 0.03691 1.43458 A19 1.95652 0.00013 0.01110 0.00276 0.01265 1.96917 A20 0.17960 0.00037 -0.03001 -0.00270 -0.03222 0.14738 A21 2.19670 -0.00132 0.00281 -0.00311 -0.01181 2.18490 A22 2.02278 0.00026 0.00227 0.00179 0.00123 2.02401 A23 2.11388 0.00117 0.00744 0.00191 0.00507 2.11895 A24 2.14652 -0.00143 -0.00983 -0.00370 -0.00631 2.14022 A25 2.12896 -0.00025 -0.00129 0.00116 -0.00012 2.12883 A26 2.12698 0.00024 0.00164 -0.00101 0.00063 2.12761 A27 2.02725 0.00000 -0.00035 -0.00016 -0.00050 2.02674 A28 2.12931 -0.00019 -0.00080 0.00035 -0.00045 2.12886 A29 2.12701 0.00019 0.00039 0.00018 0.00056 2.12758 A30 2.02686 0.00000 0.00041 -0.00053 -0.00012 2.02674 D1 2.83788 -0.00021 -0.03614 -0.09293 -0.13143 2.70645 D2 -1.43108 0.00015 -0.03580 -0.09237 -0.12720 -1.55828 D3 0.70299 -0.00029 -0.03626 -0.08818 -0.12698 0.57600 D4 1.06949 -0.00006 -0.02944 -0.07315 -0.10369 0.96580 D5 3.08371 0.00030 -0.02910 -0.07259 -0.09946 2.98426 D6 -1.06540 -0.00014 -0.02957 -0.06841 -0.09924 -1.16464 D7 -0.53235 0.00003 -0.00549 -0.08750 -0.09270 -0.62505 D8 1.48187 0.00039 -0.00515 -0.08695 -0.08847 1.39341 D9 -2.66724 -0.00005 -0.00562 -0.08276 -0.08825 -2.75549 D10 -0.00423 0.00008 -0.00096 0.00114 -0.00119 -0.00541 D11 3.13854 0.00009 0.00042 0.00011 -0.00083 3.13771 D12 -3.13913 -0.00008 -0.00354 0.00224 -0.00092 -3.14004 D13 0.00364 -0.00007 -0.00216 0.00121 -0.00056 0.00308 D14 -2.90304 0.00004 -0.03911 -0.00448 -0.04261 -2.94566 D15 0.23972 0.00005 -0.03773 -0.00550 -0.04225 0.19747 D16 1.72125 -0.00002 -0.00312 -0.01796 -0.02095 1.70030 D17 -1.42412 0.00009 -0.00093 -0.01700 -0.01791 -1.44204 D18 -2.78357 -0.00005 -0.00537 -0.03289 -0.03759 -2.82116 D19 0.00087 -0.00003 0.00073 -0.00191 -0.00144 -0.00057 D20 3.13868 0.00007 0.00292 -0.00095 0.00159 3.14027 D21 1.77923 -0.00007 -0.00152 -0.01684 -0.01808 1.76115 D22 3.13821 0.00004 0.00210 -0.00088 0.00092 3.13913 D23 -0.00716 0.00015 0.00429 0.00007 0.00395 -0.00321 D24 -1.36661 0.00001 -0.00015 -0.01582 -0.01572 -1.38233 D25 1.02795 -0.00008 -0.01777 -0.06160 -0.08080 0.94715 D26 -0.95677 -0.00016 -0.01558 -0.06141 -0.07841 -1.03518 D27 -2.30493 -0.00005 0.01076 -0.05212 -0.04123 -2.34616 D28 -3.11958 -0.00014 -0.01783 -0.06824 -0.08791 3.07570 D29 1.17889 -0.00022 -0.01564 -0.06804 -0.08552 1.09337 D30 -0.16927 -0.00011 0.01071 -0.05876 -0.04834 -0.21761 D31 -1.11665 0.00028 -0.01762 -0.06485 -0.08076 -1.19741 D32 -3.10137 0.00020 -0.01543 -0.06466 -0.07837 3.10344 D33 1.83365 0.00032 0.01091 -0.05537 -0.04119 1.79246 D34 -2.93523 0.00015 -0.03735 -0.00544 -0.04081 -2.97604 D35 0.20678 0.00015 -0.04167 -0.00321 -0.04290 0.16388 D36 -0.00088 0.00005 -0.00171 0.00484 0.00249 0.00161 D37 3.14114 0.00005 -0.00604 0.00707 0.00039 3.14153 D38 3.13872 -0.00007 0.00179 -0.00133 -0.00089 3.13783 D39 -0.00245 -0.00007 -0.00254 0.00090 -0.00298 -0.00544 Item Value Threshold Converged? Maximum Force 0.001432 0.000450 NO RMS Force 0.000354 0.000300 NO Maximum Displacement 0.353568 0.001800 NO RMS Displacement 0.071945 0.001200 NO Predicted change in Energy=-7.172286D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.062775 -2.099108 -1.289602 2 1 0 -2.033104 -1.718918 -2.293379 3 1 0 -2.225150 -1.379222 -0.510798 4 6 0 -2.018082 0.777497 1.687467 5 1 0 -2.500969 0.176972 2.434995 6 1 0 -0.953299 0.666332 1.607894 7 6 0 -2.695512 1.600034 0.913425 8 1 0 -3.760644 1.707078 0.994226 9 1 0 -2.216319 2.203114 0.165587 10 6 0 -1.419865 4.668322 3.396487 11 1 0 -0.352140 4.696766 3.508810 12 1 0 -1.815692 3.812932 2.883871 13 6 0 -2.184455 5.628250 3.869024 14 1 0 -1.777242 6.478299 4.383556 15 6 0 -1.900009 -3.379559 -1.037776 16 1 0 -1.736336 -4.096608 -1.820103 17 1 0 -3.252867 5.607942 3.761160 18 1 0 -1.924531 -3.768800 -0.037060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073775 0.000000 3 H 1.072911 1.824793 0.000000 4 C 4.140023 4.698877 3.086532 0.000000 5 H 4.386933 5.115742 3.342979 1.073597 0.000000 6 H 4.156210 4.698439 3.207920 1.073523 1.821771 7 C 4.351705 4.662383 3.335509 1.317049 2.092398 8 H 4.752440 5.052741 3.761394 2.093138 2.450270 9 H 4.544256 4.632755 3.645642 2.094707 3.055568 10 C 8.256565 8.575982 7.244870 4.291518 4.718631 11 H 8.493229 8.812040 7.522170 4.631773 5.118504 12 H 7.240935 7.579746 6.216904 3.268977 3.727104 13 C 9.291840 9.590568 8.263725 5.321341 5.645623 14 H 10.287767 10.575504 9.268007 6.310788 6.635314 15 C 1.315090 2.086140 2.093984 4.972123 5.007015 16 H 2.092366 2.442431 3.055717 6.011599 6.078981 17 H 9.291133 9.582700 8.253865 5.399824 5.640878 18 H 2.091851 3.050373 2.454564 4.863288 4.691744 6 7 8 9 10 6 H 0.000000 7 C 2.095088 0.000000 8 H 3.056293 1.073543 0.000000 9 H 2.457065 1.073589 1.821438 0.000000 10 C 4.408250 4.148164 4.474268 4.141292 0.000000 11 H 4.496585 4.670885 5.184522 4.568436 1.073993 12 H 3.503274 3.090899 3.433397 3.184507 1.072915 13 C 5.590088 5.022277 5.111206 5.044603 1.315048 14 H 6.493238 6.056607 6.179481 6.021732 2.092377 15 C 4.925958 5.407065 5.784883 5.719647 9.201174 16 H 5.920296 6.390925 6.760254 6.622676 10.204751 17 H 5.860382 4.948087 4.809418 5.059193 2.091834 18 H 4.829033 5.506561 5.866865 5.982471 9.122991 11 12 13 14 15 11 H 0.000000 12 H 1.820356 0.000000 13 C 2.086815 2.098069 0.000000 14 H 2.443349 3.058548 1.073847 0.000000 15 C 9.396508 8.192579 10.261492 11.250923 0.000000 16 H 10.374813 9.202961 11.275630 12.260330 1.073771 17 H 3.050924 2.461132 1.074035 1.822735 10.277898 18 H 9.311897 8.125660 10.179863 11.160940 1.074031 16 17 18 16 H 0.000000 17 H 11.297285 0.000000 18 H 1.822667 10.203639 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.4358033 0.4104994 0.4058454 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.9867483206 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805518158 A.U. after 10 cycles Convg = 0.4948D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000709393 -0.000773251 -0.000522743 2 1 -0.000374691 0.000646882 0.000015676 3 1 -0.000187194 0.000359903 -0.000212303 4 6 -0.000058605 -0.000286871 0.000435602 5 1 -0.000146798 0.000111892 0.000099691 6 1 0.000079878 0.000439049 -0.000247949 7 6 -0.000219580 0.000146838 -0.000447598 8 1 -0.000073568 -0.000197849 0.000201557 9 1 0.000381601 -0.000297023 -0.000053893 10 6 0.001326735 0.000207065 0.000682422 11 1 0.000248576 -0.000019265 -0.000050571 12 1 -0.000771014 0.000219374 0.000046087 13 6 -0.000867386 -0.000206332 -0.000509382 14 1 0.000032636 -0.000082065 -0.000082627 15 6 -0.000229055 -0.000258380 0.000645927 16 1 0.000073084 0.000027774 0.000006525 17 1 0.000126972 -0.000072201 0.000124531 18 1 -0.000050981 0.000034459 -0.000130952 ------------------------------------------------------------------- Cartesian Forces: Max 0.001326735 RMS 0.000384008 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000826389 RMS 0.000215537 Search for a local minimum. Step number 51 out of a maximum of 96 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 50 51 DE= -9.46D-05 DEPred=-7.17D-05 R= 1.32D+00 SS= 1.41D+00 RLast= 4.26D-01 DXNew= 5.0454D+00 1.2786D+00 Trust test= 1.32D+00 RLast= 4.26D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00004 0.00085 0.00155 0.00259 0.00454 Eigenvalues --- 0.00895 0.01196 0.01530 0.02166 0.02576 Eigenvalues --- 0.02709 0.02816 0.02997 0.03608 0.03964 Eigenvalues --- 0.05197 0.06350 0.06860 0.07735 0.07874 Eigenvalues --- 0.08070 0.08325 0.08481 0.10047 0.13472 Eigenvalues --- 0.14476 0.15944 0.16030 0.16226 0.17928 Eigenvalues --- 0.18950 0.21835 0.28509 0.36775 0.37061 Eigenvalues --- 0.37226 0.37230 0.37234 0.37247 0.37367 Eigenvalues --- 0.37985 0.38739 0.42424 0.49220 0.59555 Eigenvalues --- 0.69502 0.77841 0.82990 Eigenvalue 1 is 4.36D-05 Eigenvector: D1 D2 D3 D4 D5 1 0.31277 0.30940 0.30067 0.25097 0.24759 D7 D8 D6 D9 D28 1 0.24456 0.24119 0.23886 0.23245 0.20850 En-DIIS/RFO-DIIS IScMMF= 0 using points: 51 50 49 48 47 RFO step: Lambda=-1.72408403D-05. DidBck=F Rises=F RFO-DIIS coefs: 2.02833 -0.69380 0.09688 -0.08173 -0.34968 Iteration 1 RMS(Cart)= 0.10849023 RMS(Int)= 0.05860728 Iteration 2 RMS(Cart)= 0.08246384 RMS(Int)= 0.01048751 Iteration 3 RMS(Cart)= 0.00971307 RMS(Int)= 0.00262448 Iteration 4 RMS(Cart)= 0.00038359 RMS(Int)= 0.00258820 Iteration 5 RMS(Cart)= 0.00000071 RMS(Int)= 0.00258820 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02914 0.00020 -0.00067 0.00046 -0.00021 2.02893 R2 2.02751 0.00012 -0.00041 0.00069 0.00028 2.02779 R3 7.82351 0.00012 0.14149 0.02388 0.16536 7.98887 R4 2.48516 0.00027 -0.00090 0.00074 -0.00016 2.48500 R5 2.02880 0.00007 0.00009 0.00006 0.00015 2.02895 R6 2.02867 0.00005 0.00006 0.00024 0.00030 2.02897 R7 2.48886 -0.00023 0.00057 -0.00023 0.00035 2.48921 R8 2.02870 0.00007 0.00010 0.00004 0.00014 2.02885 R9 2.02879 0.00004 0.00012 0.00012 0.00024 2.02903 R10 7.83889 0.00019 0.14717 0.02502 0.17219 8.01108 R11 2.02955 0.00024 -0.00071 0.00049 -0.00023 2.02933 R12 2.02752 0.00009 -0.00013 0.00036 0.00024 2.02775 R13 2.48508 -0.00002 -0.00014 0.00002 -0.00012 2.48496 R14 2.02928 -0.00009 0.00021 -0.00029 -0.00009 2.02919 R15 2.02963 -0.00014 0.00098 -0.00088 0.00010 2.02974 R16 2.02913 -0.00001 -0.00001 0.00016 0.00015 2.02929 R17 2.02962 -0.00013 0.00096 -0.00092 0.00004 2.02966 A1 2.03217 -0.00034 0.00118 -0.00215 0.00313 2.03529 A2 2.01076 -0.00033 0.02644 0.00099 0.01961 2.03037 A3 2.11803 0.00062 0.00713 -0.00006 0.00316 2.12119 A4 0.16421 0.00011 -0.09353 -0.00283 -0.09656 0.06765 A5 2.13297 -0.00027 -0.00820 0.00223 -0.00627 2.12670 A6 2.13826 -0.00026 -0.00559 -0.00003 -0.00912 2.12913 A7 1.67818 0.00026 0.01694 -0.00146 0.01455 1.69273 A8 1.45600 0.00026 0.08884 0.02198 0.11091 1.56691 A9 1.57657 -0.00049 -0.09570 -0.02083 -0.11666 1.45991 A10 2.02618 0.00021 0.00424 0.00015 -0.00087 2.02531 A11 2.12610 0.00008 0.00110 -0.00103 -0.00172 2.12438 A12 2.13090 -0.00029 -0.00532 0.00087 0.00259 2.13349 A13 2.12747 -0.00002 0.00090 -0.00209 -0.00203 2.12544 A14 2.13014 -0.00022 -0.00484 0.00122 0.00258 2.13272 A15 1.52275 -0.00030 -0.09416 -0.01929 -0.11365 1.40910 A16 2.02558 0.00023 0.00395 0.00087 -0.00055 2.02503 A17 1.75820 0.00011 0.02217 -0.00179 0.01916 1.77736 A18 1.43458 0.00021 0.08266 0.02085 0.10344 1.53801 A19 1.96917 0.00018 0.03328 0.00314 0.03637 2.00554 A20 0.14738 0.00018 -0.09159 0.00033 -0.09302 0.05436 A21 2.18490 -0.00077 -0.02008 -0.00173 -0.03054 2.15435 A22 2.02401 0.00025 0.00257 0.00253 0.00225 2.02626 A23 2.11895 0.00058 0.00767 -0.00168 0.00305 2.12200 A24 2.14022 -0.00083 -0.01012 -0.00084 -0.00529 2.13492 A25 2.12883 -0.00009 -0.00045 0.00047 0.00002 2.12886 A26 2.12761 0.00003 0.00077 -0.00130 -0.00053 2.12708 A27 2.02674 0.00005 -0.00032 0.00083 0.00051 2.02725 A28 2.12886 -0.00002 -0.00060 0.00080 0.00020 2.12907 A29 2.12758 0.00002 0.00039 -0.00097 -0.00058 2.12699 A30 2.02674 0.00000 0.00021 0.00017 0.00038 2.02712 D1 2.70645 -0.00016 -0.28886 -0.08095 -0.37178 2.33467 D2 -1.55828 0.00005 -0.28582 -0.07928 -0.36179 -1.92007 D3 0.57600 -0.00019 -0.27723 -0.07708 -0.35816 0.21784 D4 0.96580 -0.00002 -0.22723 -0.06329 -0.29156 0.67424 D5 2.98426 0.00019 -0.22419 -0.06162 -0.28157 2.70268 D6 -1.16464 -0.00005 -0.21561 -0.05942 -0.27794 -1.44259 D7 -0.62505 0.00003 -0.18050 -0.07569 -0.25659 -0.88164 D8 1.39341 0.00024 -0.17746 -0.07402 -0.24660 1.14681 D9 -2.75549 0.00000 -0.16888 -0.07183 -0.24297 -2.99847 D10 -0.00541 0.00014 0.00171 0.00447 0.00524 -0.00017 D11 3.13771 0.00013 0.00128 0.00299 0.00333 3.14104 D12 -3.14004 -0.00005 -0.00475 0.00192 -0.00281 3.14033 D13 0.00308 -0.00006 -0.00518 0.00044 -0.00472 -0.00164 D14 -2.94566 0.00004 -0.11725 -0.00121 -0.11754 -3.06319 D15 0.19747 0.00003 -0.11768 -0.00269 -0.11945 0.07801 D16 1.70030 0.00001 -0.04399 -0.01382 -0.05737 1.64293 D17 -1.44204 0.00004 -0.03923 -0.01596 -0.05517 -1.49720 D18 -2.82116 -0.00005 -0.07792 -0.02813 -0.10441 -2.92557 D19 -0.00057 0.00001 -0.00298 0.00104 -0.00242 -0.00299 D20 3.14027 0.00003 0.00178 -0.00110 -0.00021 3.14006 D21 1.76115 -0.00006 -0.03691 -0.01327 -0.04945 1.71170 D22 3.13913 0.00003 0.00148 -0.00105 -0.00032 3.13881 D23 -0.00321 0.00005 0.00625 -0.00319 0.00189 -0.00132 D24 -1.38233 -0.00004 -0.03245 -0.01536 -0.04736 -1.42969 D25 0.94715 0.00001 -0.16489 -0.05056 -0.21814 0.72901 D26 -1.03518 -0.00007 -0.16130 -0.04555 -0.20951 -1.24470 D27 -2.34616 -0.00005 -0.06566 -0.05265 -0.12040 -2.46656 D28 3.07570 -0.00006 -0.18134 -0.05654 -0.23954 2.83616 D29 1.09337 -0.00013 -0.17775 -0.05152 -0.23091 0.86246 D30 -0.21761 -0.00012 -0.08211 -0.05862 -0.14180 -0.35941 D31 -1.19741 0.00020 -0.17257 -0.05251 -0.22136 -1.41877 D32 3.10344 0.00013 -0.16898 -0.04750 -0.21272 2.89071 D33 1.79246 0.00014 -0.07334 -0.05459 -0.12361 1.66885 D34 -2.97604 0.00010 -0.11373 0.00254 -0.10866 -3.08469 D35 0.16388 0.00015 -0.11489 0.00509 -0.10726 0.05663 D36 0.00161 -0.00002 -0.00255 0.00067 -0.00217 -0.00057 D37 3.14153 0.00004 -0.00371 0.00323 -0.00077 3.14075 D38 3.13783 -0.00002 0.00052 0.00193 0.00020 3.13803 D39 -0.00544 0.00003 -0.00063 0.00448 0.00160 -0.00383 Item Value Threshold Converged? Maximum Force 0.000826 0.000450 NO RMS Force 0.000216 0.000300 YES Maximum Displacement 0.958406 0.001800 NO RMS Displacement 0.194051 0.001200 NO Predicted change in Energy=-9.584037D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.221138 -2.138559 -1.279975 2 1 0 -2.540270 -1.813943 -2.252359 3 1 0 -2.217029 -1.398081 -0.503357 4 6 0 -1.940985 0.850514 1.696424 5 1 0 -2.444695 0.308046 2.474101 6 1 0 -0.871037 0.763041 1.677634 7 6 0 -2.601987 1.578812 0.820205 8 1 0 -3.672331 1.659050 0.844354 9 1 0 -2.106047 2.125410 0.040371 10 6 0 -1.439674 4.639472 3.513322 11 1 0 -0.432201 4.563185 3.877169 12 1 0 -1.771313 3.845610 2.872064 13 6 0 -2.216040 5.648620 3.842049 14 1 0 -1.879399 6.438510 4.486872 15 6 0 -1.855671 -3.381652 -1.055490 16 1 0 -1.860029 -4.124685 -1.830760 17 1 0 -3.224087 5.729987 3.480263 18 1 0 -1.535054 -3.712015 -0.085102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073663 0.000000 3 H 1.073062 1.826591 0.000000 4 C 4.227528 4.801183 3.157755 0.000000 5 H 4.486529 5.181834 3.439180 1.073674 0.000000 6 H 4.357696 4.987187 3.352442 1.073682 1.821477 7 C 4.286566 4.577690 3.280533 1.317232 2.091640 8 H 4.587000 4.788828 3.644211 2.092203 2.447116 9 H 4.465198 4.578610 3.566924 2.096453 3.056229 10 C 8.338351 8.723586 7.293150 4.231860 4.566322 11 H 8.643484 9.093010 7.609948 4.562457 4.911715 12 H 7.297401 7.673432 6.252074 3.222037 3.623007 13 C 9.320693 9.640373 8.278801 5.263191 5.517725 14 H 10.341153 10.675063 9.296695 6.246287 6.477144 15 C 1.315006 2.087794 2.090451 5.048915 5.139926 16 H 2.092476 2.445404 3.053492 6.099195 6.206671 17 H 9.250935 9.499549 8.227560 5.351419 5.569314 18 H 2.091458 3.051252 2.448330 4.914803 4.851583 6 7 8 9 10 6 H 0.000000 7 C 2.096868 0.000000 8 H 3.056867 1.073619 0.000000 9 H 2.462099 1.073716 1.821298 0.000000 10 C 4.326640 4.239280 4.581600 4.338888 0.000000 11 H 4.412666 4.791606 5.303811 4.844123 1.073874 12 H 3.426279 3.168363 3.536456 3.330108 1.073039 13 C 5.510227 5.083684 5.198425 5.184386 1.314985 14 H 6.412453 6.130518 6.271027 6.198836 2.092295 15 C 5.061419 5.355504 5.684922 5.620617 9.240429 16 H 6.097278 6.333086 6.625123 6.528808 10.273575 17 H 5.784191 4.969424 4.870469 5.106451 2.091518 18 H 4.855336 5.472730 5.854928 5.866627 9.094234 11 12 13 14 15 11 H 0.000000 12 H 1.821640 0.000000 13 C 2.088416 2.095112 0.000000 14 H 2.446010 3.056537 1.073802 0.000000 15 C 9.459273 8.225942 10.279181 11.276255 0.000000 16 H 10.492770 9.254730 11.305971 12.308287 1.073852 17 H 3.051817 2.455877 1.074090 1.823034 10.269741 18 H 9.240932 8.119012 10.173876 11.137984 1.074052 16 17 18 16 H 0.000000 17 H 11.277507 0.000000 18 H 1.822971 10.233087 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5968124 0.4091844 0.4015136 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.7196022709 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805626718 A.U. after 12 cycles Convg = 0.4800D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000186322 -0.000865932 0.000469511 2 1 -0.000142688 0.000591939 0.000071260 3 1 -0.000255499 0.000821819 -0.000606061 4 6 -0.000093781 -0.000322482 0.000527675 5 1 -0.000112535 0.000042545 -0.000004635 6 1 -0.000041731 0.000533615 -0.000546784 7 6 -0.000225195 0.000100472 -0.000481091 8 1 -0.000039905 -0.000051933 0.000249840 9 1 0.000555162 -0.000368548 0.000209786 10 6 0.000513703 -0.000013512 0.000268692 11 1 0.000187236 0.000011399 0.000114055 12 1 -0.000354280 0.000001399 -0.000007373 13 6 -0.000503438 0.000051748 -0.000288479 14 1 0.000007488 0.000018417 -0.000083716 15 6 0.000212394 -0.000511834 0.000051064 16 1 0.000049922 -0.000004148 0.000059186 17 1 0.000163554 -0.000049881 0.000157219 18 1 -0.000106729 0.000014918 -0.000160150 ------------------------------------------------------------------- Cartesian Forces: Max 0.000865932 RMS 0.000321763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000508385 RMS 0.000188143 Search for a local minimum. Step number 52 out of a maximum of 96 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 51 52 DE= -1.09D-04 DEPred=-9.58D-05 R= 1.13D+00 SS= 1.41D+00 RLast= 1.17D+00 DXNew= 5.0454D+00 3.5143D+00 Trust test= 1.13D+00 RLast= 1.17D+00 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00089 0.00151 0.00254 0.00305 Eigenvalues --- 0.00800 0.01069 0.01369 0.02074 0.02555 Eigenvalues --- 0.02666 0.02719 0.02885 0.03612 0.03947 Eigenvalues --- 0.04877 0.06235 0.06689 0.07560 0.07883 Eigenvalues --- 0.07977 0.08600 0.08837 0.09741 0.13508 Eigenvalues --- 0.13877 0.16029 0.16081 0.16230 0.17781 Eigenvalues --- 0.19063 0.21789 0.28509 0.36767 0.37045 Eigenvalues --- 0.37226 0.37229 0.37234 0.37247 0.37352 Eigenvalues --- 0.37954 0.38719 0.42151 0.49233 0.59555 Eigenvalues --- 0.69571 0.77627 0.82984 Eigenvalue 1 is 5.35D-05 Eigenvector: D1 D3 D2 D4 D7 1 0.30307 0.29616 0.29471 0.25362 0.24851 D6 D5 D9 D8 D28 1 0.24671 0.24526 0.24160 0.24015 0.20778 En-DIIS/RFO-DIIS IScMMF= 0 using points: 52 51 50 49 48 RFO step: Lambda=-1.03649725D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.84810 0.89103 -0.70324 -0.19797 0.16208 Iteration 1 RMS(Cart)= 0.02887370 RMS(Int)= 0.00146437 Iteration 2 RMS(Cart)= 0.00053729 RMS(Int)= 0.00067311 Iteration 3 RMS(Cart)= 0.00000135 RMS(Int)= 0.00067311 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00067311 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02893 0.00016 -0.00010 0.00018 0.00008 2.02901 R2 2.02779 0.00013 -0.00012 0.00045 0.00033 2.02812 R3 7.98887 0.00005 0.01858 0.01445 0.03303 8.02190 R4 2.48500 0.00051 -0.00057 0.00081 0.00024 2.48524 R5 2.02895 0.00003 0.00011 -0.00004 0.00007 2.02902 R6 2.02897 -0.00008 -0.00005 0.00007 0.00002 2.02899 R7 2.48921 -0.00041 -0.00004 -0.00010 -0.00014 2.48907 R8 2.02885 0.00004 0.00013 0.00002 0.00015 2.02900 R9 2.02903 -0.00008 -0.00001 -0.00004 -0.00005 2.02898 R10 8.01108 0.00012 0.01803 0.01516 0.03319 8.04427 R11 2.02933 0.00021 -0.00011 0.00015 0.00004 2.02937 R12 2.02775 0.00011 0.00001 0.00030 0.00032 2.02807 R13 2.48496 0.00016 -0.00011 0.00013 0.00002 2.48498 R14 2.02919 -0.00003 0.00005 -0.00002 0.00004 2.02923 R15 2.02974 -0.00021 0.00041 -0.00058 -0.00017 2.02956 R16 2.02929 -0.00004 -0.00006 0.00007 0.00001 2.02929 R17 2.02966 -0.00018 0.00036 -0.00055 -0.00019 2.02948 A1 2.03529 -0.00049 -0.00192 -0.00184 -0.00419 2.03110 A2 2.03037 -0.00048 -0.00421 -0.00140 -0.00438 2.02598 A3 2.12119 0.00023 0.00430 -0.00046 0.00476 2.12596 A4 0.06765 -0.00008 0.01114 -0.00139 0.00915 0.07680 A5 2.12670 0.00026 -0.00238 0.00230 -0.00057 2.12613 A6 2.12913 0.00025 -0.00421 0.00181 -0.00109 2.12804 A7 1.69273 0.00012 -0.00298 -0.00180 -0.00433 1.68840 A8 1.56691 0.00008 -0.00541 0.01345 0.00753 1.57444 A9 1.45991 -0.00027 0.00923 -0.01227 -0.00318 1.45673 A10 2.02531 0.00029 0.00319 0.00047 0.00469 2.03001 A11 2.12438 0.00018 0.00136 0.00064 0.00209 2.12647 A12 2.13349 -0.00047 -0.00455 -0.00111 -0.00678 2.12671 A13 2.12544 0.00008 0.00071 0.00021 0.00077 2.12621 A14 2.13272 -0.00039 -0.00394 -0.00090 -0.00583 2.12689 A15 1.40910 -0.00008 0.00968 -0.01129 -0.00181 1.40729 A16 2.02503 0.00031 0.00324 0.00070 0.00505 2.03008 A17 1.77736 -0.00005 -0.00390 -0.00276 -0.00628 1.77107 A18 1.53801 0.00002 -0.00470 0.01262 0.00749 1.54550 A19 2.00554 0.00011 -0.00467 0.00117 -0.00243 2.00311 A20 0.05436 0.00016 0.01247 0.00150 0.01340 0.06776 A21 2.15435 -0.00031 -0.00605 0.00024 -0.00270 2.15166 A22 2.02626 0.00017 0.00079 0.00151 0.00259 2.02886 A23 2.12200 0.00020 0.00432 -0.00149 0.00430 2.12629 A24 2.13492 -0.00037 -0.00517 -0.00002 -0.00689 2.12803 A25 2.12886 0.00000 -0.00022 0.00042 0.00020 2.12906 A26 2.12708 0.00002 0.00069 -0.00086 -0.00017 2.12690 A27 2.02725 -0.00002 -0.00047 0.00044 -0.00003 2.02723 A28 2.12907 0.00006 -0.00035 0.00058 0.00023 2.12930 A29 2.12699 0.00000 0.00046 -0.00066 -0.00021 2.12679 A30 2.02712 -0.00006 -0.00011 0.00008 -0.00002 2.02710 D1 2.33467 -0.00007 0.01614 -0.04918 -0.03224 2.30242 D2 -1.92007 0.00024 0.02049 -0.04699 -0.02675 -1.94683 D3 0.21784 -0.00023 0.01368 -0.04899 -0.03437 0.18346 D4 0.67424 -0.00002 0.01531 -0.04375 -0.02813 0.64611 D5 2.70268 0.00029 0.01966 -0.04156 -0.02264 2.68004 D6 -1.44259 -0.00018 0.01285 -0.04356 -0.03026 -1.47285 D7 -0.88164 -0.00005 0.00809 -0.04989 -0.04199 -0.92363 D8 1.14681 0.00026 0.01244 -0.04770 -0.03650 1.11030 D9 -2.99847 -0.00020 0.00563 -0.04970 -0.04412 -3.04259 D10 -0.00017 -0.00001 0.00029 0.00008 0.00103 0.00085 D11 3.14104 0.00001 0.00062 -0.00013 0.00115 -3.14100 D12 3.14033 0.00007 -0.00115 0.00238 0.00098 3.14131 D13 -0.00164 0.00009 -0.00081 0.00217 0.00110 -0.00054 D14 -3.06319 -0.00001 0.01127 0.00086 0.01173 -3.05146 D15 0.07801 0.00001 0.01161 0.00065 0.01186 0.08987 D16 1.64293 0.00004 0.00199 -0.00851 -0.00677 1.63616 D17 -1.49720 0.00001 0.00461 -0.01054 -0.00601 -1.50322 D18 -2.92557 -0.00007 0.00391 -0.01858 -0.01533 -2.94090 D19 -0.00299 0.00007 -0.00092 0.00115 0.00042 -0.00257 D20 3.14006 0.00004 0.00170 -0.00088 0.00118 3.14124 D21 1.71170 -0.00004 0.00100 -0.00892 -0.00814 1.70355 D22 3.13881 0.00005 0.00108 -0.00015 0.00124 3.14005 D23 -0.00132 0.00002 0.00371 -0.00218 0.00200 0.00068 D24 -1.42969 -0.00006 0.00300 -0.01022 -0.00732 -1.43701 D25 0.72901 -0.00013 0.00752 -0.03565 -0.02730 0.70170 D26 -1.24470 -0.00016 0.00198 -0.03130 -0.02894 -1.27363 D27 -2.46656 -0.00018 -0.00489 -0.03723 -0.04231 -2.50887 D28 2.83616 -0.00005 0.00967 -0.03691 -0.02634 2.80982 D29 0.86246 -0.00008 0.00413 -0.03256 -0.02798 0.83448 D30 -0.35941 -0.00011 -0.00273 -0.03849 -0.04135 -0.40075 D31 -1.41877 0.00027 0.01390 -0.03364 -0.01999 -1.43876 D32 2.89071 0.00024 0.00836 -0.02929 -0.02163 2.86909 D33 1.66885 0.00021 0.00150 -0.03522 -0.03500 1.63385 D34 -3.08469 0.00012 0.01593 0.00261 0.01780 -3.06689 D35 0.05663 0.00013 0.01424 0.00360 0.01711 0.07373 D36 -0.00057 0.00006 -0.00012 0.00101 0.00154 0.00098 D37 3.14075 0.00007 -0.00181 0.00200 0.00085 -3.14158 D38 3.13803 -0.00004 0.00197 0.00081 0.00286 3.14089 D39 -0.00383 -0.00003 0.00029 0.00180 0.00217 -0.00167 Item Value Threshold Converged? Maximum Force 0.000508 0.000450 NO RMS Force 0.000188 0.000300 YES Maximum Displacement 0.110950 0.001800 NO RMS Displacement 0.028849 0.001200 NO Predicted change in Energy=-2.407598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.246910 -2.156279 -1.283563 2 1 0 -2.598983 -1.832669 -2.244896 3 1 0 -2.242471 -1.418338 -0.504294 4 6 0 -1.932055 0.849562 1.697358 5 1 0 -2.435498 0.308080 2.475947 6 1 0 -0.861894 0.765552 1.674611 7 6 0 -2.590955 1.577541 0.819404 8 1 0 -3.661243 1.660110 0.841734 9 1 0 -2.087901 2.119421 0.040874 10 6 0 -1.448094 4.642937 3.542995 11 1 0 -0.450904 4.551321 3.930893 12 1 0 -1.784421 3.847500 2.905862 13 6 0 -2.213804 5.671501 3.834471 14 1 0 -1.878478 6.467585 4.472357 15 6 0 -1.844186 -3.390269 -1.072241 16 1 0 -1.847632 -4.131009 -1.849711 17 1 0 -3.211166 5.763688 3.446859 18 1 0 -1.492395 -3.714913 -0.110875 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073704 0.000000 3 H 1.073237 1.824408 0.000000 4 C 4.245009 4.814615 3.176004 0.000000 5 H 4.499172 5.186125 3.449582 1.073713 0.000000 6 H 4.382483 5.013059 3.379792 1.073694 1.824184 7 C 4.299099 4.584706 3.293768 1.317158 2.092805 8 H 4.591519 4.780709 3.647128 2.092647 2.449712 9 H 4.478954 4.594014 3.582853 2.093028 3.054727 10 C 8.376342 8.761147 7.331483 4.246209 4.572148 11 H 8.683783 9.138377 7.649668 4.570066 4.905158 12 H 7.335567 7.710910 6.290312 3.235724 3.624393 13 C 9.352513 9.665382 8.312130 5.281830 5.537239 14 H 10.374844 10.702094 9.332059 6.266233 6.498879 15 C 1.315133 2.090683 2.090384 5.065033 5.159174 16 H 2.092727 2.450116 3.053626 6.115138 6.225947 17 H 9.275374 9.511860 8.254179 5.370802 5.595354 18 H 2.091370 3.053100 2.447785 4.929243 4.874994 6 7 8 9 10 6 H 0.000000 7 C 2.092930 0.000000 8 H 3.054549 1.073700 0.000000 9 H 2.450541 1.073688 1.824211 0.000000 10 C 4.343801 4.256845 4.592613 4.363752 0.000000 11 H 4.426259 4.806720 5.311147 4.870949 1.073894 12 H 3.444625 3.186929 3.545104 3.359540 1.073207 13 C 5.528199 5.098370 5.209876 5.198509 1.314995 14 H 6.432263 6.145260 6.282634 6.211958 2.092435 15 C 5.077493 5.367972 5.698361 5.626287 9.273063 16 H 6.113005 6.345412 6.638533 6.534518 10.306456 17 H 5.800112 4.981165 4.881455 5.113036 2.091350 18 H 4.864161 5.484736 5.873860 5.866610 9.121754 11 12 13 14 15 11 H 0.000000 12 H 1.823272 0.000000 13 C 2.090914 2.091330 0.000000 14 H 2.450147 3.054112 1.073822 0.000000 15 C 9.489016 8.259187 10.311552 11.310218 0.000000 16 H 10.523739 9.288492 11.337248 12.340976 1.073857 17 H 3.053387 2.449501 1.073997 1.822957 10.299797 18 H 9.260195 8.147151 10.207397 11.173108 1.073953 16 17 18 16 H 0.000000 17 H 11.305659 0.000000 18 H 1.822877 10.269154 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.6326973 0.4065546 0.3986313 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.4775983884 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805648819 A.U. after 10 cycles Convg = 0.1102D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000163922 -0.000391966 0.000914903 2 1 0.000007576 0.000032645 -0.000103126 3 1 -0.000201332 0.000682577 -0.000466041 4 6 0.000062419 -0.000017174 0.000245267 5 1 0.000102373 0.000074995 -0.000032904 6 1 -0.000055550 -0.000000920 0.000021027 7 6 -0.000125240 -0.000156327 -0.000266876 8 1 0.000104332 0.000092542 -0.000011161 9 1 -0.000065042 -0.000061162 0.000019189 10 6 -0.000419020 -0.000221755 -0.000320633 11 1 0.000012283 0.000189979 0.000100066 12 1 0.000244629 -0.000359562 0.000102511 13 6 0.000086591 0.000418820 0.000134077 14 1 -0.000059476 0.000005679 0.000009363 15 6 0.000035284 -0.000272733 -0.000374180 16 1 0.000008178 -0.000003465 0.000055275 17 1 0.000151005 -0.000053801 0.000087551 18 1 -0.000052933 0.000041630 -0.000114309 ------------------------------------------------------------------- Cartesian Forces: Max 0.000914903 RMS 0.000236683 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000404277 RMS 0.000113013 Search for a local minimum. Step number 53 out of a maximum of 96 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 52 53 DE= -2.21D-05 DEPred=-2.41D-05 R= 9.18D-01 SS= 1.41D+00 RLast= 1.52D-01 DXNew= 5.0454D+00 4.5619D-01 Trust test= 9.18D-01 RLast= 1.52D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00081 0.00190 0.00264 0.00315 Eigenvalues --- 0.00877 0.00997 0.01359 0.02089 0.02568 Eigenvalues --- 0.02714 0.02747 0.02970 0.03614 0.03954 Eigenvalues --- 0.05135 0.06049 0.06583 0.06997 0.07874 Eigenvalues --- 0.08008 0.08460 0.08804 0.09781 0.13491 Eigenvalues --- 0.15270 0.15774 0.16034 0.16231 0.18331 Eigenvalues --- 0.18773 0.21821 0.28507 0.36774 0.37049 Eigenvalues --- 0.37225 0.37230 0.37234 0.37246 0.37415 Eigenvalues --- 0.38078 0.38746 0.42040 0.49195 0.59556 Eigenvalues --- 0.69839 0.77328 0.82933 Eigenvalue 1 is 4.66D-05 Eigenvector: D1 D3 D2 D7 D9 1 0.29997 0.29504 0.28936 0.25615 0.25123 D4 D8 D6 D5 D28 1 0.24833 0.24555 0.24340 0.23772 0.20804 En-DIIS/RFO-DIIS IScMMF= 0 using points: 53 52 51 50 49 RFO step: Lambda=-2.82749117D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86917 0.25845 0.16369 -0.15676 -0.13455 Iteration 1 RMS(Cart)= 0.06132122 RMS(Int)= 0.01531570 Iteration 2 RMS(Cart)= 0.02692242 RMS(Int)= 0.00120597 Iteration 3 RMS(Cart)= 0.00061821 RMS(Int)= 0.00085083 Iteration 4 RMS(Cart)= 0.00000132 RMS(Int)= 0.00085083 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00085083 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02901 0.00010 -0.00014 -0.00008 -0.00022 2.02879 R2 2.02812 0.00013 -0.00007 -0.00021 -0.00028 2.02784 R3 8.02190 0.00000 0.05301 0.00783 0.06084 8.08275 R4 2.48524 0.00015 -0.00011 -0.00007 -0.00019 2.48505 R5 2.02902 -0.00011 0.00007 -0.00002 0.00005 2.02908 R6 2.02899 -0.00006 0.00005 -0.00004 0.00001 2.02900 R7 2.48907 0.00005 0.00013 0.00060 0.00072 2.48979 R8 2.02900 -0.00010 0.00006 0.00005 0.00011 2.02911 R9 2.02898 -0.00008 0.00007 -0.00012 -0.00005 2.02893 R10 8.04427 0.00006 0.05484 0.00892 0.06376 8.10803 R11 2.02937 0.00003 -0.00015 -0.00026 -0.00041 2.02896 R12 2.02807 0.00013 -0.00003 -0.00024 -0.00027 2.02780 R13 2.48498 0.00024 0.00000 0.00009 0.00009 2.48507 R14 2.02923 -0.00001 0.00003 0.00013 0.00016 2.02939 R15 2.02956 -0.00018 0.00011 -0.00008 0.00004 2.02960 R16 2.02929 -0.00004 0.00004 -0.00001 0.00002 2.02932 R17 2.02948 -0.00013 0.00010 -0.00013 -0.00003 2.02945 A1 2.03110 -0.00013 0.00088 -0.00151 0.00109 2.03219 A2 2.02598 -0.00012 0.00753 0.00007 0.00481 2.03079 A3 2.12596 -0.00027 0.00034 -0.00183 -0.00258 2.12338 A4 0.07680 -0.00011 -0.03300 -0.00599 -0.03902 0.03778 A5 2.12613 0.00040 -0.00121 0.00334 0.00149 2.12761 A6 2.12804 0.00040 -0.00138 0.00187 0.00005 2.12809 A7 1.68840 0.00014 0.00504 -0.00017 0.00466 1.69306 A8 1.57444 0.00013 0.02824 0.02030 0.04832 1.62276 A9 1.45673 -0.00028 -0.03049 -0.01986 -0.05031 1.40642 A10 2.03001 -0.00003 -0.00009 0.00051 -0.00120 2.02881 A11 2.12647 0.00003 -0.00034 0.00097 -0.00019 2.12628 A12 2.12671 0.00000 0.00044 -0.00148 0.00139 2.12810 A13 2.12621 0.00004 -0.00034 0.00091 0.00004 2.12625 A14 2.12689 0.00000 0.00042 -0.00148 0.00108 2.12797 A15 1.40729 -0.00010 -0.03001 -0.01841 -0.04846 1.35883 A16 2.03008 -0.00004 -0.00008 0.00056 -0.00113 2.02896 A17 1.77107 -0.00003 0.00685 -0.00084 0.00567 1.77674 A18 1.54550 0.00010 0.02620 0.01950 0.04546 1.59097 A19 2.00311 0.00005 0.01127 0.00223 0.01357 2.01668 A20 0.06776 0.00004 -0.03234 -0.00238 -0.03536 0.03240 A21 2.15166 0.00027 -0.00682 0.00060 -0.00890 2.14275 A22 2.02886 0.00006 0.00008 0.00102 0.00017 2.02903 A23 2.12629 -0.00032 0.00054 -0.00261 -0.00293 2.12336 A24 2.12803 0.00025 -0.00063 0.00159 0.00276 2.13079 A25 2.12906 0.00009 0.00003 -0.00008 -0.00005 2.12900 A26 2.12690 -0.00006 0.00000 0.00003 0.00004 2.12694 A27 2.02723 -0.00002 -0.00003 0.00005 0.00002 2.02724 A28 2.12930 0.00006 -0.00004 -0.00049 -0.00053 2.12877 A29 2.12679 -0.00003 0.00002 0.00029 0.00031 2.12710 A30 2.02710 -0.00002 0.00001 0.00021 0.00022 2.02732 D1 2.30242 0.00000 -0.09571 -0.07018 -0.16634 2.13608 D2 -1.94683 0.00000 -0.09413 -0.06696 -0.15993 -2.10676 D3 0.18346 0.00000 -0.09182 -0.06981 -0.16292 0.02055 D4 0.64611 0.00003 -0.07358 -0.05332 -0.12713 0.51898 D5 2.68004 0.00003 -0.07200 -0.05009 -0.12072 2.55932 D6 -1.47285 0.00003 -0.06970 -0.05294 -0.12371 -1.59656 D7 -0.92363 0.00000 -0.05821 -0.06885 -0.12716 -1.05079 D8 1.11030 -0.00001 -0.05663 -0.06563 -0.12075 0.98956 D9 -3.04259 -0.00001 -0.05432 -0.06848 -0.12373 3.11686 D10 0.00085 -0.00004 0.00053 -0.00374 -0.00343 -0.00258 D11 -3.14100 -0.00003 0.00017 -0.00309 -0.00314 3.13904 D12 3.14131 0.00007 -0.00077 0.00162 0.00087 -3.14101 D13 -0.00054 0.00008 -0.00113 0.00227 0.00116 0.00062 D14 -3.05146 -0.00004 -0.03999 -0.00526 -0.04505 -3.09651 D15 0.08987 -0.00003 -0.04035 -0.00460 -0.04475 0.04512 D16 1.63616 0.00004 -0.01400 -0.01203 -0.02594 1.61022 D17 -1.50322 0.00000 -0.01292 -0.01232 -0.02528 -1.52849 D18 -2.94090 -0.00005 -0.02458 -0.02422 -0.04840 -2.98930 D19 -0.00257 0.00005 -0.00092 0.00045 -0.00056 -0.00314 D20 3.14124 0.00002 0.00016 0.00016 0.00010 3.14134 D21 1.70355 -0.00004 -0.01150 -0.01174 -0.02303 1.68053 D22 3.14005 0.00001 0.00001 -0.00021 -0.00038 3.13967 D23 0.00068 -0.00003 0.00109 -0.00050 0.00028 0.00096 D24 -1.43701 -0.00008 -0.01057 -0.01239 -0.02284 -1.45985 D25 0.70170 0.00000 -0.05448 -0.04783 -0.10331 0.59840 D26 -1.27363 0.00000 -0.05331 -0.04250 -0.09677 -1.37041 D27 -2.50887 -0.00004 -0.01867 -0.04433 -0.06382 -2.57268 D28 2.80982 0.00003 -0.06019 -0.04938 -0.10998 2.69984 D29 0.83448 0.00003 -0.05902 -0.04405 -0.10344 0.73104 D30 -0.40075 -0.00001 -0.02437 -0.04588 -0.07049 -0.47124 D31 -1.43876 0.00001 -0.05663 -0.04468 -0.10012 -1.53888 D32 2.86909 0.00001 -0.05546 -0.03935 -0.09359 2.77550 D33 1.63385 -0.00003 -0.02082 -0.04118 -0.06063 1.57322 D34 -3.06689 0.00002 -0.03953 -0.00319 -0.04186 -3.10875 D35 0.07373 0.00005 -0.03944 -0.00437 -0.04295 0.03078 D36 0.00098 -0.00001 -0.00004 0.00075 0.00061 0.00158 D37 -3.14158 0.00003 0.00004 -0.00043 -0.00048 3.14112 D38 3.14089 -0.00005 -0.00070 -0.00067 -0.00214 3.13876 D39 -0.00167 -0.00001 -0.00061 -0.00185 -0.00323 -0.00489 Item Value Threshold Converged? Maximum Force 0.000404 0.000450 YES RMS Force 0.000113 0.000300 YES Maximum Displacement 0.403853 0.001800 NO RMS Displacement 0.088077 0.001200 NO Predicted change in Energy=-1.812063D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319012 -2.172359 -1.262018 2 1 0 -2.812692 -1.887398 -2.171782 3 1 0 -2.247870 -1.419205 -0.500954 4 6 0 -1.896593 0.879037 1.705311 5 1 0 -2.410738 0.365235 2.495616 6 1 0 -0.825441 0.805201 1.709143 7 6 0 -2.544692 1.562470 0.784008 8 1 0 -3.616076 1.633745 0.780808 9 1 0 -2.032168 2.076997 -0.006772 10 6 0 -1.470006 4.624758 3.590526 11 1 0 -0.526484 4.489462 4.084734 12 1 0 -1.764748 3.849447 2.909729 13 6 0 -2.221075 5.680830 3.814015 14 1 0 -1.925657 6.454550 4.497655 15 6 0 -1.825638 -3.379606 -1.093343 16 1 0 -1.895769 -4.133945 -1.854425 17 1 0 -3.165188 5.819705 3.321190 18 1 0 -1.329142 -3.667604 -0.185658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073590 0.000000 3 H 1.073089 1.824800 0.000000 4 C 4.277206 4.850181 3.205139 0.000000 5 H 4.535152 5.198127 3.491444 1.073741 0.000000 6 H 4.463677 5.124533 3.443227 1.073700 1.823534 7 C 4.264516 4.550836 3.260309 1.317540 2.093064 8 H 4.510204 4.664940 3.582653 2.093063 2.450004 9 H 4.440152 4.583985 3.537538 2.093972 3.055387 10 C 8.394569 8.798590 7.339944 4.215026 4.497482 11 H 8.728160 9.221448 7.674898 4.535860 4.804681 12 H 7.346620 7.735072 6.294828 3.208012 3.567706 13 C 9.351379 9.667361 8.308440 5.254440 5.479936 14 H 10.380371 10.717104 9.331984 6.235734 6.428314 15 C 1.315034 2.089017 2.091022 5.096423 5.219847 16 H 2.092343 2.447128 3.053796 6.148309 6.279385 17 H 9.251751 9.470821 8.237237 5.350758 5.567945 18 H 2.091447 3.052006 2.449239 4.956784 4.962144 6 7 8 9 10 6 H 0.000000 7 C 2.094076 0.000000 8 H 3.055476 1.073757 0.000000 9 H 2.453166 1.073663 1.823600 0.000000 10 C 4.306284 4.290583 4.631014 4.443835 0.000000 11 H 4.393926 4.851314 5.349451 4.982720 1.073677 12 H 3.404576 3.218271 3.587347 3.423313 1.073063 13 C 5.490905 5.123140 5.246454 5.255637 1.315043 14 H 6.395421 6.173072 6.317644 6.282052 2.092519 15 C 5.134874 5.335316 5.643739 5.567567 9.280891 16 H 6.183832 6.311226 6.570400 6.481375 10.321998 17 H 5.763538 4.994634 4.917226 5.134874 2.091431 18 H 4.883643 5.456325 5.853924 5.790223 9.112776 11 12 13 14 15 11 H 0.000000 12 H 1.823062 0.000000 13 C 2.089088 2.092829 0.000000 14 H 2.447399 3.055153 1.073907 0.000000 15 C 9.509075 8.263624 10.311645 11.312819 0.000000 16 H 10.559910 9.297789 11.338732 12.347714 1.073868 17 H 3.052099 2.452030 1.074017 1.823056 10.291249 18 H 9.242199 8.141083 10.207162 11.169031 1.073938 16 17 18 16 H 0.000000 17 H 11.290419 0.000000 18 H 1.822998 10.279985 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7148676 0.4066857 0.3978545 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.4544987959 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805665854 A.U. after 10 cycles Convg = 0.5632D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000579799 -0.000390605 0.000447870 2 1 -0.000267938 0.000232617 -0.000053615 3 1 -0.000330794 0.000623245 -0.000296956 4 6 -0.000216822 0.000097631 0.000004526 5 1 0.000035036 0.000075594 -0.000092097 6 1 -0.000054653 0.000100282 -0.000153441 7 6 0.000064702 -0.000332985 0.000009162 8 1 0.000135107 0.000074993 0.000109573 9 1 0.000087566 -0.000076471 0.000085274 10 6 -0.000285325 0.000026481 0.000148246 11 1 0.000253608 -0.000023129 0.000082561 12 1 0.000046657 -0.000224878 -0.000055453 13 6 -0.000086035 0.000337541 -0.000185420 14 1 -0.000044403 -0.000050291 -0.000069641 15 6 0.000020537 -0.000394372 -0.000140794 16 1 0.000074399 -0.000006043 0.000067156 17 1 0.000097622 -0.000075600 0.000172221 18 1 -0.000109063 0.000005990 -0.000079174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000623245 RMS 0.000207728 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000518530 RMS 0.000113593 Search for a local minimum. Step number 54 out of a maximum of 96 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 53 54 DE= -1.70D-05 DEPred=-1.81D-05 R= 9.40D-01 SS= 1.41D+00 RLast= 5.28D-01 DXNew= 5.0454D+00 1.5840D+00 Trust test= 9.40D-01 RLast= 5.28D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00084 0.00194 0.00253 0.00294 Eigenvalues --- 0.00864 0.01007 0.01323 0.02118 0.02532 Eigenvalues --- 0.02693 0.02739 0.02999 0.03614 0.03953 Eigenvalues --- 0.05189 0.05899 0.06434 0.06683 0.07835 Eigenvalues --- 0.08092 0.08583 0.08946 0.09850 0.13423 Eigenvalues --- 0.14410 0.15712 0.16038 0.16236 0.17936 Eigenvalues --- 0.18728 0.21662 0.28503 0.36774 0.37075 Eigenvalues --- 0.37225 0.37230 0.37234 0.37246 0.37421 Eigenvalues --- 0.37998 0.38826 0.41986 0.48881 0.59556 Eigenvalues --- 0.70848 0.77543 0.82793 Eigenvalue 1 is 5.37D-05 Eigenvector: D1 D3 D2 D7 D4 1 0.30070 0.29726 0.28909 0.25233 0.24946 D9 D6 D8 D5 D28 1 0.24889 0.24602 0.24073 0.23785 0.20558 En-DIIS/RFO-DIIS IScMMF= 0 using points: 54 53 52 51 50 RFO step: Lambda=-2.41336508D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.29267 0.45746 -0.46974 -1.00429 0.72391 Iteration 1 RMS(Cart)= 0.04929926 RMS(Int)= 0.00440069 Iteration 2 RMS(Cart)= 0.00548813 RMS(Int)= 0.00030873 Iteration 3 RMS(Cart)= 0.00011103 RMS(Int)= 0.00029492 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00029492 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02879 0.00023 0.00021 0.00065 0.00086 2.02965 R2 2.02784 0.00020 0.00048 0.00034 0.00082 2.02867 R3 8.08275 -0.00001 0.03231 0.02062 0.05292 8.13567 R4 2.48505 0.00034 0.00037 0.00009 0.00046 2.48551 R5 2.02908 -0.00012 -0.00005 -0.00018 -0.00022 2.02885 R6 2.02900 -0.00006 0.00010 -0.00003 0.00007 2.02907 R7 2.48979 -0.00052 -0.00002 -0.00075 -0.00077 2.48902 R8 2.02911 -0.00013 0.00001 -0.00022 -0.00021 2.02890 R9 2.02893 -0.00006 -0.00001 0.00004 0.00002 2.02895 R10 8.10803 0.00005 0.03355 0.02089 0.05444 8.16247 R11 2.02896 0.00026 0.00017 0.00063 0.00080 2.02975 R12 2.02780 0.00018 0.00034 0.00037 0.00071 2.02850 R13 2.48507 0.00017 0.00019 0.00030 0.00049 2.48556 R14 2.02939 -0.00009 -0.00008 -0.00018 -0.00025 2.02914 R15 2.02960 -0.00017 -0.00049 -0.00010 -0.00058 2.02902 R16 2.02932 -0.00005 0.00004 -0.00018 -0.00014 2.02917 R17 2.02945 -0.00012 -0.00047 0.00005 -0.00042 2.02903 A1 2.03219 -0.00024 -0.00146 -0.00226 -0.00416 2.02803 A2 2.03079 -0.00023 -0.00204 -0.00217 -0.00340 2.02739 A3 2.12338 0.00000 0.00066 0.00024 0.00128 2.12466 A4 0.03778 -0.00002 -0.00655 -0.00462 -0.01101 0.02676 A5 2.12761 0.00023 0.00081 0.00202 0.00288 2.13049 A6 2.12809 0.00023 0.00012 0.00218 0.00262 2.13071 A7 1.69306 0.00006 -0.00103 -0.00087 -0.00173 1.69132 A8 1.62276 0.00004 0.02239 0.00269 0.02508 1.64784 A9 1.40642 -0.00014 -0.02126 -0.00163 -0.02291 1.38351 A10 2.02881 0.00007 0.00105 -0.00076 0.00078 2.02959 A11 2.12628 0.00004 0.00054 0.00010 0.00066 2.12694 A12 2.12810 -0.00011 -0.00160 0.00066 -0.00144 2.12666 A13 2.12625 0.00001 -0.00005 0.00053 0.00034 2.12659 A14 2.12797 -0.00008 -0.00130 0.00060 -0.00115 2.12682 A15 1.35883 0.00004 -0.01972 -0.00067 -0.02043 1.33841 A16 2.02896 0.00006 0.00134 -0.00113 0.00081 2.02977 A17 1.77674 -0.00011 -0.00222 -0.00249 -0.00451 1.77224 A18 1.59097 0.00001 0.02121 0.00276 0.02401 1.61497 A19 2.01668 -0.00001 0.00319 -0.00172 0.00150 2.01819 A20 0.03240 0.00004 -0.00306 -0.00235 -0.00496 0.02744 A21 2.14275 -0.00001 -0.00465 0.00098 -0.00229 2.14047 A22 2.02903 0.00000 0.00174 -0.00239 -0.00022 2.02881 A23 2.12336 0.00002 -0.00045 0.00080 0.00082 2.12418 A24 2.13079 -0.00002 -0.00128 0.00159 -0.00059 2.13020 A25 2.12900 0.00003 0.00023 0.00004 0.00027 2.12928 A26 2.12694 -0.00001 -0.00072 0.00029 -0.00043 2.12651 A27 2.02724 -0.00002 0.00049 -0.00033 0.00016 2.02740 A28 2.12877 0.00010 0.00040 0.00026 0.00067 2.12943 A29 2.12710 -0.00004 -0.00064 0.00003 -0.00061 2.12649 A30 2.02732 -0.00006 0.00024 -0.00029 -0.00006 2.02726 D1 2.13608 -0.00006 -0.08196 -0.01357 -0.09534 2.04074 D2 -2.10676 0.00002 -0.07623 -0.01401 -0.09053 -2.19728 D3 0.02055 -0.00009 -0.08196 -0.01371 -0.09545 -0.07490 D4 0.51898 0.00000 -0.06500 -0.01454 -0.07940 0.43958 D5 2.55932 0.00008 -0.05927 -0.01498 -0.07458 2.48475 D6 -1.59656 -0.00003 -0.06500 -0.01468 -0.07950 -1.67606 D7 -1.05079 0.00002 -0.07355 -0.00721 -0.08065 -1.13143 D8 0.98956 0.00010 -0.06782 -0.00764 -0.07583 0.91373 D9 3.11686 -0.00001 -0.07355 -0.00734 -0.08075 3.03611 D10 -0.00258 0.00007 0.00209 0.00096 0.00311 0.00052 D11 3.13904 0.00008 0.00148 0.00130 0.00283 -3.14131 D12 -3.14101 0.00001 0.00086 -0.00029 0.00064 -3.14038 D13 0.00062 0.00002 0.00025 0.00005 0.00036 0.00097 D14 -3.09651 -0.00001 -0.00649 -0.00568 -0.01228 -3.10879 D15 0.04512 0.00001 -0.00711 -0.00534 -0.01257 0.03255 D16 1.61022 0.00005 -0.01359 -0.00164 -0.01529 1.59493 D17 -1.52849 0.00000 -0.01441 -0.00234 -0.01676 -1.54525 D18 -2.98930 -0.00006 -0.02773 -0.00507 -0.03297 -3.02227 D19 -0.00314 0.00006 0.00052 0.00041 0.00098 -0.00216 D20 3.14134 0.00001 -0.00030 -0.00029 -0.00050 3.14084 D21 1.68053 -0.00004 -0.01362 -0.00302 -0.01671 1.66382 D22 3.13967 0.00003 0.00007 0.00041 0.00055 3.14023 D23 0.00096 -0.00002 -0.00075 -0.00028 -0.00092 0.00004 D24 -1.45985 -0.00008 -0.01407 -0.00302 -0.01713 -1.47698 D25 0.59840 -0.00001 -0.05338 -0.00843 -0.06172 0.53668 D26 -1.37041 -0.00003 -0.05201 -0.01551 -0.06738 -1.43779 D27 -2.57268 -0.00007 -0.05432 -0.00618 -0.06036 -2.63305 D28 2.69984 0.00002 -0.05547 -0.00764 -0.06292 2.63692 D29 0.73104 0.00000 -0.05410 -0.01473 -0.06858 0.66246 D30 -0.47124 -0.00004 -0.05641 -0.00540 -0.06156 -0.53280 D31 -1.53888 0.00008 -0.04790 -0.00846 -0.05675 -1.59563 D32 2.77550 0.00005 -0.04652 -0.01554 -0.06241 2.71309 D33 1.57322 0.00001 -0.04883 -0.00621 -0.05539 1.51783 D34 -3.10875 0.00004 0.00017 -0.00220 -0.00242 -3.11117 D35 0.03078 0.00011 0.00125 -0.00147 -0.00062 0.03017 D36 0.00158 -0.00003 -0.00108 0.00014 -0.00098 0.00061 D37 3.14112 0.00004 0.00000 0.00087 0.00082 -3.14124 D38 3.13876 0.00000 0.00222 0.00048 0.00314 -3.14129 D39 -0.00489 0.00006 0.00329 0.00122 0.00494 0.00005 Item Value Threshold Converged? Maximum Force 0.000519 0.000450 NO RMS Force 0.000114 0.000300 YES Maximum Displacement 0.232884 0.001800 NO RMS Displacement 0.054572 0.001200 NO Predicted change in Energy=-5.022114D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.362867 -2.194830 -1.252368 2 1 0 -2.935929 -1.930008 -2.121298 3 1 0 -2.263928 -1.435183 -0.500304 4 6 0 -1.871655 0.890180 1.710110 5 1 0 -2.390489 0.389218 2.505417 6 1 0 -0.800201 0.821598 1.723969 7 6 0 -2.513584 1.552839 0.770082 8 1 0 -3.585010 1.620339 0.755592 9 1 0 -1.994586 2.054360 -0.024837 10 6 0 -1.492821 4.623367 3.631387 11 1 0 -0.585040 4.461851 4.182328 12 1 0 -1.769879 3.853279 2.936786 13 6 0 -2.221442 5.705144 3.801369 14 1 0 -1.943347 6.475085 4.496238 15 6 0 -1.814385 -3.383061 -1.121120 16 1 0 -1.913056 -4.141818 -1.874501 17 1 0 -3.129379 5.868639 3.252032 18 1 0 -1.241395 -3.649676 -0.253098 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074044 0.000000 3 H 1.073524 1.823200 0.000000 4 C 4.305212 4.875021 3.232200 0.000000 5 H 4.560594 5.204114 3.518354 1.073623 0.000000 6 H 4.516564 5.188328 3.490408 1.073736 1.823905 7 C 4.261226 4.546282 3.256453 1.317134 2.092978 8 H 4.481189 4.615492 3.557913 2.092803 2.450394 9 H 4.438252 4.599616 3.532071 2.092957 3.054772 10 C 8.431836 8.838703 7.373704 4.215627 4.472319 11 H 8.775419 9.279991 7.714966 4.530350 4.760043 12 H 7.381075 7.771119 6.326570 3.208589 3.545554 13 C 9.379225 9.689377 8.336094 5.261140 5.474225 14 H 10.411047 10.743490 9.361652 6.241699 6.418807 15 C 1.315276 2.090354 2.093258 5.126376 5.264386 16 H 2.092879 2.449343 3.055716 6.178362 6.319961 17 H 9.268047 9.472539 8.256806 5.361385 5.579198 18 H 2.091128 3.052683 2.451666 4.986152 5.024191 6 7 8 9 10 6 H 0.000000 7 C 2.092916 0.000000 8 H 3.054652 1.073648 0.000000 9 H 2.450425 1.073676 1.823977 0.000000 10 C 4.309456 4.319394 4.654635 4.496614 0.000000 11 H 4.397870 4.881091 5.368102 5.048075 1.074099 12 H 3.406213 3.246494 3.610862 3.472436 1.073438 13 C 5.494046 5.149338 5.274628 5.293349 1.315304 14 H 6.399544 6.199831 6.344765 6.323413 2.092797 15 C 5.177090 5.331851 5.629492 5.549762 9.316256 16 H 6.230805 6.307422 6.550975 6.466879 10.359530 17 H 5.764779 5.016514 4.948521 5.155032 2.091156 18 H 4.908742 5.452663 5.855173 5.758076 9.143068 11 12 13 14 15 11 H 0.000000 12 H 1.823616 0.000000 13 C 2.090148 2.093041 0.000000 14 H 2.448805 3.055462 1.073773 0.000000 15 C 9.548847 8.296577 10.343697 11.346999 0.000000 16 H 10.605277 9.332232 11.369840 12.381674 1.073793 17 H 3.052567 2.451387 1.073709 1.822772 10.317346 18 H 9.268262 8.170005 10.242649 11.205343 1.073715 16 17 18 16 H 0.000000 17 H 11.312384 0.000000 18 H 1.822712 10.317401 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7974380 0.4041746 0.3950488 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.2238916323 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805673528 A.U. after 10 cycles Convg = 0.2880D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000130169 -0.000078476 0.000225268 2 1 0.000052965 -0.000098270 -0.000004653 3 1 -0.000103935 0.000107605 -0.000198495 4 6 0.000135386 -0.000149853 0.000169215 5 1 0.000020122 0.000026531 -0.000037368 6 1 -0.000074079 0.000006656 -0.000023536 7 6 -0.000050695 0.000040087 -0.000211471 8 1 0.000058087 0.000081765 0.000052812 9 1 -0.000042067 -0.000062237 0.000023083 10 6 -0.000142364 0.000209482 -0.000154792 11 1 -0.000063295 0.000064240 -0.000020576 12 1 0.000034868 -0.000156800 0.000229520 13 6 0.000202932 -0.000172645 -0.000010018 14 1 -0.000019634 -0.000017619 0.000024716 15 6 -0.000105776 0.000187011 -0.000091754 16 1 -0.000039146 0.000013467 0.000022910 17 1 -0.000041122 0.000035132 -0.000021720 18 1 0.000047585 -0.000036075 0.000026859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000229520 RMS 0.000105943 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000207255 RMS 0.000053087 Search for a local minimum. Step number 55 out of a maximum of 96 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 54 55 DE= -7.67D-06 DEPred=-5.02D-06 R= 1.53D+00 SS= 1.41D+00 RLast= 3.30D-01 DXNew= 5.0454D+00 9.8897D-01 Trust test= 1.53D+00 RLast= 3.30D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00088 0.00199 0.00250 0.00295 Eigenvalues --- 0.00782 0.01041 0.01298 0.02121 0.02515 Eigenvalues --- 0.02653 0.02757 0.03016 0.03616 0.03956 Eigenvalues --- 0.04778 0.05378 0.06161 0.06638 0.07832 Eigenvalues --- 0.08163 0.08665 0.08943 0.10157 0.13183 Eigenvalues --- 0.14205 0.15755 0.16047 0.16273 0.17936 Eigenvalues --- 0.18476 0.21564 0.28482 0.36775 0.37099 Eigenvalues --- 0.37225 0.37230 0.37234 0.37245 0.37428 Eigenvalues --- 0.38015 0.39067 0.41563 0.49206 0.59560 Eigenvalues --- 0.71735 0.77458 0.83166 Eigenvalue 1 is 4.96D-05 Eigenvector: D1 D3 D2 D7 D9 1 0.29865 0.29666 0.28514 0.26118 0.25918 D8 D4 D6 D5 D28 1 0.24766 0.24275 0.24075 0.22923 0.20637 En-DIIS/RFO-DIIS IScMMF= 0 using points: 55 54 53 52 51 RFO step: Lambda=-6.18563196D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82952 0.28062 0.01607 -0.18247 0.05627 Iteration 1 RMS(Cart)= 0.00865985 RMS(Int)= 0.00049767 Iteration 2 RMS(Cart)= 0.00004385 RMS(Int)= 0.00010458 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00010458 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02965 -0.00005 -0.00015 -0.00002 -0.00016 2.02948 R2 2.02867 -0.00007 -0.00015 -0.00014 -0.00028 2.02839 R3 8.13567 -0.00005 -0.00746 -0.01451 -0.02196 8.11371 R4 2.48551 -0.00019 -0.00006 -0.00043 -0.00049 2.48502 R5 2.02885 -0.00005 0.00004 -0.00023 -0.00018 2.02867 R6 2.02907 -0.00007 -0.00002 -0.00015 -0.00017 2.02889 R7 2.48902 0.00010 0.00017 0.00012 0.00029 2.48932 R8 2.02890 -0.00005 0.00006 -0.00027 -0.00021 2.02869 R9 2.02895 -0.00007 -0.00003 -0.00012 -0.00015 2.02880 R10 8.16247 0.00000 -0.00776 -0.01417 -0.02193 8.14054 R11 2.02975 -0.00007 -0.00016 -0.00002 -0.00018 2.02957 R12 2.02850 -0.00005 -0.00012 -0.00016 -0.00029 2.02822 R13 2.48556 -0.00021 -0.00006 -0.00026 -0.00032 2.48524 R14 2.02914 0.00000 0.00007 -0.00014 -0.00007 2.02907 R15 2.02902 0.00005 0.00008 0.00022 0.00030 2.02931 R16 2.02917 -0.00002 0.00002 -0.00005 -0.00004 2.02914 R17 2.02903 0.00006 0.00004 0.00019 0.00023 2.02926 A1 2.02803 0.00005 0.00012 0.00039 0.00028 2.02831 A2 2.02739 0.00006 -0.00055 0.00053 0.00034 2.02773 A3 2.12466 -0.00009 -0.00008 -0.00090 -0.00085 2.12381 A4 0.02676 -0.00005 0.00417 0.00297 0.00715 0.03391 A5 2.13049 0.00004 -0.00005 0.00052 0.00057 2.13106 A6 2.13071 0.00004 -0.00007 0.00038 0.00034 2.13106 A7 1.69132 0.00004 -0.00056 0.00014 -0.00037 1.69096 A8 1.64784 0.00003 -0.00424 0.00324 -0.00099 1.64685 A9 1.38351 -0.00010 0.00453 -0.00395 0.00056 1.38407 A10 2.02959 0.00000 0.00038 0.00049 0.00109 2.03067 A11 2.12694 0.00000 0.00023 -0.00028 0.00005 2.12698 A12 2.12666 -0.00001 -0.00060 -0.00020 -0.00113 2.12553 A13 2.12659 -0.00001 0.00016 -0.00015 0.00007 2.12667 A14 2.12682 0.00001 -0.00057 -0.00015 -0.00100 2.12582 A15 1.33841 0.00008 0.00431 -0.00267 0.00164 1.34004 A16 2.02977 0.00000 0.00041 0.00030 0.00093 2.03069 A17 1.77224 -0.00010 -0.00048 -0.00172 -0.00214 1.77010 A18 1.61497 0.00002 -0.00396 0.00391 -0.00002 1.61495 A19 2.01819 0.00000 -0.00111 -0.00038 -0.00148 2.01670 A20 0.02744 0.00010 0.00388 0.00563 0.00958 0.03702 A21 2.14047 0.00006 0.00079 0.00098 0.00197 2.14244 A22 2.02881 0.00004 0.00026 0.00166 0.00197 2.03078 A23 2.12418 -0.00006 -0.00009 -0.00080 -0.00083 2.12335 A24 2.13020 0.00002 -0.00017 -0.00085 -0.00114 2.12905 A25 2.12928 -0.00002 -0.00003 -0.00029 -0.00032 2.12895 A26 2.12651 0.00003 0.00009 0.00017 0.00025 2.12676 A27 2.02740 -0.00002 -0.00006 0.00013 0.00007 2.02747 A28 2.12943 -0.00004 -0.00015 -0.00026 -0.00041 2.12902 A29 2.12649 0.00005 0.00014 0.00012 0.00027 2.12676 A30 2.02726 -0.00001 0.00001 0.00014 0.00015 2.02740 D1 2.04074 -0.00001 0.01478 -0.01135 0.00349 2.04423 D2 -2.19728 0.00000 0.01480 -0.01027 0.00437 -2.19291 D3 -0.07490 -0.00001 0.01414 -0.01094 0.00337 -0.07153 D4 0.43958 0.00000 0.01239 -0.00397 0.00845 0.44803 D5 2.48475 0.00001 0.01240 -0.00289 0.00933 2.49407 D6 -1.67606 0.00000 0.01175 -0.00356 0.00833 -1.66772 D7 -1.13143 0.00000 0.00888 -0.01109 -0.00219 -1.13362 D8 0.91373 0.00002 0.00890 -0.01001 -0.00131 0.91242 D9 3.03611 0.00001 0.00824 -0.01068 -0.00230 3.03381 D10 0.00052 -0.00003 -0.00107 0.00170 0.00064 0.00117 D11 -3.14131 -0.00001 -0.00087 0.00134 0.00049 -3.14082 D12 -3.14038 0.00001 0.00027 -0.00212 -0.00185 3.14096 D13 0.00097 0.00002 0.00047 -0.00248 -0.00200 -0.00103 D14 -3.10879 -0.00005 0.00523 0.00140 0.00661 -3.10219 D15 0.03255 -0.00003 0.00543 0.00104 0.00645 0.03900 D16 1.59493 0.00003 0.00212 -0.00177 0.00034 1.59527 D17 -1.54525 0.00002 0.00242 -0.00233 0.00008 -1.54517 D18 -3.02227 -0.00005 0.00423 -0.00540 -0.00124 -3.02351 D19 -0.00216 0.00004 -0.00004 0.00046 0.00044 -0.00172 D20 3.14084 0.00003 0.00026 -0.00011 0.00018 3.14102 D21 1.66382 -0.00004 0.00207 -0.00317 -0.00114 1.66268 D22 3.14023 0.00001 0.00004 -0.00033 -0.00026 3.13996 D23 0.00004 0.00000 0.00033 -0.00090 -0.00051 -0.00048 D24 -1.47698 -0.00007 0.00215 -0.00396 -0.00184 -1.47881 D25 0.53668 0.00000 0.00797 -0.00648 0.00163 0.53831 D26 -1.43779 0.00000 0.00897 -0.00212 0.00698 -1.43081 D27 -2.63305 -0.00002 0.00470 -0.01453 -0.00972 -2.64277 D28 2.63692 0.00002 0.00877 -0.00663 0.00219 2.63912 D29 0.66246 0.00001 0.00976 -0.00227 0.00754 0.67000 D30 -0.53280 -0.00001 0.00549 -0.01468 -0.00915 -0.54196 D31 -1.59563 0.00001 0.00858 -0.00561 0.00281 -1.59282 D32 2.71309 0.00000 0.00957 -0.00124 0.00816 2.72125 D33 1.51783 -0.00002 0.00530 -0.01365 -0.00854 1.50929 D34 -3.11117 0.00003 0.00416 0.00611 0.01020 -3.10098 D35 0.03017 0.00004 0.00357 0.00784 0.01133 0.04150 D36 0.00061 0.00000 0.00055 -0.00240 -0.00184 -0.00123 D37 -3.14124 0.00001 -0.00004 -0.00067 -0.00070 3.14124 D38 -3.14129 -0.00009 -0.00042 -0.00020 -0.00055 3.14134 D39 0.00005 -0.00007 -0.00101 0.00153 0.00058 0.00063 Item Value Threshold Converged? Maximum Force 0.000207 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.025934 0.001800 NO RMS Displacement 0.008666 0.001200 NO Predicted change in Energy=-1.906454D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.363322 -2.186061 -1.246207 2 1 0 -2.934401 -1.919612 -2.115836 3 1 0 -2.269939 -1.429770 -0.490272 4 6 0 -1.869767 0.887556 1.710852 5 1 0 -2.387813 0.385594 2.505914 6 1 0 -0.798391 0.818703 1.722046 7 6 0 -2.512570 1.551980 0.772451 8 1 0 -3.583851 1.620271 0.759415 9 1 0 -1.993377 2.054028 -0.021899 10 6 0 -1.497480 4.613551 3.627870 11 1 0 -0.588390 4.452179 4.176505 12 1 0 -1.781711 3.841199 2.938937 13 6 0 -2.219814 5.700061 3.793100 14 1 0 -1.935494 6.472575 4.482514 15 6 0 -1.813151 -3.373592 -1.118348 16 1 0 -1.908248 -4.128990 -1.875528 17 1 0 -3.129067 5.864773 3.246001 18 1 0 -1.242203 -3.643124 -0.249731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073956 0.000000 3 H 1.073375 1.823160 0.000000 4 C 4.293590 4.863865 3.221038 0.000000 5 H 4.548892 5.193583 3.505220 1.073527 0.000000 6 H 4.504236 5.175929 3.480723 1.073645 1.824361 7 C 4.250907 4.535647 3.247179 1.317290 2.093064 8 H 4.472178 4.606477 3.548356 2.092890 2.450550 9 H 4.428786 4.589109 3.526004 2.092454 3.054356 10 C 8.410768 8.816865 7.353741 4.206731 4.463977 11 H 8.753423 9.257269 7.694396 4.519724 4.750358 12 H 7.360813 7.750250 6.307215 3.199993 3.534979 13 C 9.359815 9.668794 8.317709 5.255330 5.470707 14 H 10.391018 10.722166 9.342778 6.235292 6.415830 15 C 1.315015 2.089555 2.093222 5.115170 5.253284 16 H 2.092393 2.447874 3.055412 6.166793 6.309397 17 H 9.251066 9.454302 8.240642 5.358657 5.578403 18 H 2.091148 3.052274 2.452150 4.976423 5.013639 6 7 8 9 10 6 H 0.000000 7 C 2.092328 0.000000 8 H 3.054170 1.073534 0.000000 9 H 2.448543 1.073594 1.824336 0.000000 10 C 4.303691 4.307788 4.641195 4.485296 0.000000 11 H 4.389831 4.868388 5.354342 5.035048 1.074004 12 H 3.403414 3.235482 3.595907 3.464871 1.073285 13 C 5.489751 5.139708 5.263889 5.281955 1.315132 14 H 6.393705 6.189494 6.334303 6.310043 2.092426 15 C 5.164582 5.322177 5.621391 5.540193 9.296272 16 H 6.217233 6.296858 6.542521 6.455455 10.338671 17 H 5.763446 5.009860 4.940215 5.146915 2.091281 18 H 4.898242 5.444979 5.848506 5.750975 9.125438 11 12 13 14 15 11 H 0.000000 12 H 1.824522 0.000000 13 C 2.089439 2.092103 0.000000 14 H 2.447515 3.054573 1.073735 0.000000 15 C 9.527759 8.277425 10.325642 11.328355 0.000000 16 H 10.583269 9.312304 11.350800 12.361983 1.073774 17 H 3.052261 2.450409 1.073866 1.822911 10.301774 18 H 9.249484 8.153144 10.227185 11.189377 1.073836 16 17 18 16 H 0.000000 17 H 11.295828 0.000000 18 H 1.822881 10.304392 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.8231110 0.4058282 0.3966290 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.3857575193 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805674894 A.U. after 9 cycles Convg = 0.2997D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000203530 0.000018683 0.000213824 2 1 0.000035663 0.000014078 -0.000063216 3 1 0.000018834 0.000195178 -0.000199109 4 6 -0.000002951 -0.000022191 -0.000120887 5 1 0.000045501 -0.000002235 0.000038610 6 1 -0.000015593 -0.000053387 0.000105649 7 6 0.000132995 -0.000084699 0.000020785 8 1 -0.000012248 0.000108921 0.000006887 9 1 -0.000118772 -0.000005954 -0.000067312 10 6 -0.000172742 0.000316490 -0.000262569 11 1 -0.000031792 -0.000125593 -0.000030178 12 1 0.000208172 -0.000321084 0.000222387 13 6 -0.000060645 0.000038310 0.000100875 14 1 -0.000018868 0.000067204 -0.000005181 15 6 0.000140842 -0.000109679 0.000020029 16 1 0.000015721 -0.000019544 0.000020493 17 1 0.000060580 0.000013984 0.000034914 18 1 -0.000021167 -0.000028481 -0.000036000 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321084 RMS 0.000116565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000199502 RMS 0.000055035 Search for a local minimum. Step number 56 out of a maximum of 96 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 54 55 56 DE= -1.37D-06 DEPred=-1.91D-06 R= 7.17D-01 SS= 1.41D+00 RLast= 4.68D-02 DXNew= 5.0454D+00 1.4045D-01 Trust test= 7.17D-01 RLast= 4.68D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00086 0.00211 0.00262 0.00304 Eigenvalues --- 0.00751 0.01031 0.01318 0.02119 0.02516 Eigenvalues --- 0.02638 0.02815 0.03014 0.03595 0.03924 Eigenvalues --- 0.04110 0.05349 0.06149 0.07077 0.08139 Eigenvalues --- 0.08309 0.08909 0.09235 0.10107 0.13034 Eigenvalues --- 0.14536 0.16045 0.16074 0.16300 0.17911 Eigenvalues --- 0.19075 0.21557 0.28460 0.36795 0.37105 Eigenvalues --- 0.37225 0.37231 0.37235 0.37245 0.37480 Eigenvalues --- 0.38014 0.39018 0.41639 0.49507 0.59558 Eigenvalues --- 0.72195 0.79021 0.84085 Eigenvalue 1 is 5.19D-05 Eigenvector: D1 D3 D2 D7 D9 1 0.29646 0.29450 0.28392 0.25773 0.25577 D8 D4 D6 D5 D28 1 0.24520 0.24488 0.24292 0.23234 0.20588 En-DIIS/RFO-DIIS IScMMF= 0 using points: 56 55 54 53 52 RFO step: Lambda=-6.54639953D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.83359 0.27256 -0.06814 -0.04515 0.00713 Iteration 1 RMS(Cart)= 0.00976923 RMS(Int)= 0.00017472 Iteration 2 RMS(Cart)= 0.00007164 RMS(Int)= 0.00001959 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001959 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02948 0.00004 0.00011 0.00010 0.00021 2.02969 R2 2.02839 0.00000 0.00012 -0.00009 0.00003 2.02842 R3 8.11371 -0.00002 0.01135 -0.00404 0.00731 8.12102 R4 2.48502 0.00020 0.00012 0.00002 0.00014 2.48516 R5 2.02867 0.00001 0.00001 -0.00001 0.00000 2.02867 R6 2.02889 -0.00001 0.00004 -0.00010 -0.00006 2.02883 R7 2.48932 0.00000 -0.00010 -0.00006 -0.00016 2.48916 R8 2.02869 0.00002 0.00002 0.00000 0.00001 2.02870 R9 2.02880 -0.00001 0.00003 -0.00008 -0.00005 2.02875 R10 8.14054 0.00003 0.01162 -0.00392 0.00770 8.14824 R11 2.02957 -0.00002 0.00010 -0.00005 0.00004 2.02962 R12 2.02822 0.00003 0.00011 0.00002 0.00013 2.02835 R13 2.48524 0.00013 0.00011 -0.00010 0.00001 2.48525 R14 2.02907 0.00004 -0.00001 0.00006 0.00005 2.02912 R15 2.02931 -0.00007 -0.00011 0.00002 -0.00009 2.02922 R16 2.02914 0.00000 -0.00001 -0.00004 -0.00005 2.02909 R17 2.02926 -0.00003 -0.00008 0.00006 -0.00002 2.02923 A1 2.02831 0.00001 -0.00042 -0.00077 -0.00114 2.02717 A2 2.02773 0.00002 -0.00020 -0.00086 -0.00111 2.02662 A3 2.12381 0.00000 0.00015 -0.00003 0.00010 2.12391 A4 0.03391 -0.00012 -0.00391 0.00202 -0.00188 0.03203 A5 2.13106 -0.00001 0.00027 0.00081 0.00104 2.13211 A6 2.13106 -0.00001 0.00023 0.00075 0.00100 2.13206 A7 1.69096 0.00005 0.00008 -0.00055 -0.00047 1.69049 A8 1.64685 0.00005 0.00461 -0.00030 0.00430 1.65115 A9 1.38407 -0.00008 -0.00442 0.00086 -0.00355 1.38052 A10 2.03067 -0.00006 -0.00018 -0.00015 -0.00036 2.03031 A11 2.12698 0.00000 0.00004 0.00008 0.00008 2.12707 A12 2.12553 0.00007 0.00014 0.00007 0.00028 2.12581 A13 2.12667 -0.00001 0.00002 0.00023 0.00021 2.12688 A14 2.12582 0.00007 0.00013 0.00007 0.00025 2.12608 A15 1.34004 0.00010 -0.00427 0.00224 -0.00203 1.33801 A16 2.03069 -0.00006 -0.00015 -0.00030 -0.00047 2.03022 A17 1.77010 -0.00011 0.00014 -0.00297 -0.00283 1.76727 A18 1.61495 0.00002 0.00423 0.00058 0.00480 1.61975 A19 2.01670 -0.00013 0.00094 -0.00231 -0.00138 2.01532 A20 0.03702 0.00006 -0.00356 0.00535 0.00179 0.03881 A21 2.14244 0.00013 -0.00089 0.00204 0.00116 2.14359 A22 2.03078 -0.00011 -0.00036 -0.00036 -0.00071 2.03007 A23 2.12335 0.00000 0.00008 0.00011 0.00019 2.12354 A24 2.12905 0.00010 0.00028 0.00025 0.00052 2.12957 A25 2.12895 0.00006 0.00008 0.00008 0.00016 2.12911 A26 2.12676 -0.00001 -0.00009 0.00022 0.00013 2.12689 A27 2.02747 -0.00005 0.00001 -0.00030 -0.00029 2.02718 A28 2.12902 0.00002 0.00012 -0.00016 -0.00004 2.12898 A29 2.12676 0.00003 -0.00010 0.00036 0.00026 2.12702 A30 2.02740 -0.00005 -0.00002 -0.00020 -0.00022 2.02719 D1 2.04423 0.00002 -0.01680 0.00341 -0.01339 2.03084 D2 -2.19291 -0.00003 -0.01623 0.00312 -0.01307 -2.20599 D3 -0.07153 0.00003 -0.01664 0.00322 -0.01346 -0.08498 D4 0.44803 0.00002 -0.01447 0.00147 -0.01300 0.43503 D5 2.49407 -0.00003 -0.01390 0.00118 -0.01268 2.48139 D6 -1.66772 0.00003 -0.01431 0.00128 -0.01307 -1.68079 D7 -1.13362 0.00001 -0.01273 -0.00099 -0.01372 -1.14734 D8 0.91242 -0.00004 -0.01216 -0.00128 -0.01340 0.89902 D9 3.03381 0.00003 -0.01258 -0.00118 -0.01379 3.02002 D10 0.00117 -0.00005 0.00009 -0.00152 -0.00144 -0.00027 D11 -3.14082 -0.00004 0.00009 -0.00098 -0.00089 3.14147 D12 3.14096 0.00009 0.00040 0.00073 0.00113 -3.14109 D13 -0.00103 0.00010 0.00041 0.00127 0.00168 0.00065 D14 -3.10219 -0.00005 -0.00420 0.00313 -0.00106 -3.10325 D15 0.03900 -0.00004 -0.00419 0.00368 -0.00051 0.03849 D16 1.59527 0.00003 -0.00262 0.00005 -0.00256 1.59271 D17 -1.54517 0.00003 -0.00271 -0.00004 -0.00275 -1.54792 D18 -3.02351 -0.00004 -0.00502 -0.00217 -0.00719 -3.03070 D19 -0.00172 0.00002 0.00001 0.00019 0.00020 -0.00152 D20 3.14102 0.00003 -0.00009 0.00010 0.00001 3.14104 D21 1.66268 -0.00005 -0.00240 -0.00203 -0.00442 1.65826 D22 3.13996 0.00002 0.00008 0.00022 0.00029 3.14026 D23 -0.00048 0.00003 -0.00002 0.00013 0.00011 -0.00037 D24 -1.47881 -0.00005 -0.00233 -0.00201 -0.00433 -1.48315 D25 0.53831 0.00001 -0.01056 -0.00078 -0.01137 0.52694 D26 -1.43081 0.00002 -0.01179 0.00031 -0.01151 -1.44232 D27 -2.64277 0.00002 -0.00692 -0.00539 -0.01234 -2.65511 D28 2.63912 0.00002 -0.01104 0.00014 -0.01090 2.62822 D29 0.67000 0.00004 -0.01227 0.00123 -0.01104 0.65896 D30 -0.54196 0.00003 -0.00740 -0.00448 -0.01187 -0.55383 D31 -1.59282 -0.00005 -0.01016 -0.00049 -0.01062 -1.60344 D32 2.72125 -0.00003 -0.01139 0.00060 -0.01076 2.71049 D33 1.50929 -0.00004 -0.00652 -0.00511 -0.01159 1.49770 D34 -3.10098 0.00003 -0.00367 0.00584 0.00217 -3.09881 D35 0.04150 0.00001 -0.00371 0.00511 0.00141 0.04290 D36 -0.00123 0.00004 0.00021 0.00090 0.00111 -0.00013 D37 3.14124 0.00002 0.00018 0.00017 0.00034 3.14158 D38 3.14134 -0.00003 0.00032 -0.00016 0.00017 3.14151 D39 0.00063 -0.00006 0.00029 -0.00089 -0.00060 0.00004 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.037182 0.001800 NO RMS Displacement 0.009811 0.001200 NO Predicted change in Energy=-1.170145D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.371376 -2.189892 -1.243725 2 1 0 -2.954077 -1.925477 -2.106373 3 1 0 -2.272412 -1.432599 -0.489480 4 6 0 -1.862683 0.888354 1.711574 5 1 0 -2.381022 0.388546 2.507798 6 1 0 -0.791339 0.819736 1.723948 7 6 0 -2.505024 1.549818 0.770885 8 1 0 -3.576304 1.618057 0.756873 9 1 0 -1.985712 2.049747 -0.024685 10 6 0 -1.503787 4.613924 3.634610 11 1 0 -0.601172 4.447590 4.192422 12 1 0 -1.786155 3.841387 2.945012 13 6 0 -2.220745 5.705336 3.790721 14 1 0 -1.937910 6.477872 4.480764 15 6 0 -1.812788 -3.374412 -1.123929 16 1 0 -1.913288 -4.129712 -1.880472 17 1 0 -3.123614 5.874805 3.234670 18 1 0 -1.229582 -3.641759 -0.262829 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074066 0.000000 3 H 1.073392 1.822618 0.000000 4 C 4.297459 4.866775 3.224800 0.000000 5 H 4.552182 5.193618 3.508852 1.073525 0.000000 6 H 4.512368 5.185074 3.487959 1.073611 1.824127 7 C 4.249934 4.534086 3.246142 1.317206 2.093035 8 H 4.467070 4.598040 3.544014 2.092944 2.450741 9 H 4.428242 4.590594 3.524906 2.092502 3.054395 10 C 8.416814 8.821903 7.359303 4.207938 4.460164 11 H 8.760221 9.264284 7.699992 4.518205 4.741483 12 H 7.366433 7.754821 6.312458 3.201193 3.530883 13 C 9.364985 9.671752 8.323035 5.258743 5.471730 14 H 10.396528 10.725635 9.348303 6.238332 6.416294 15 C 1.315090 2.089773 2.093900 5.119935 5.260436 16 H 2.092414 2.448046 3.055855 6.171414 6.315881 17 H 9.255334 9.455151 8.245726 5.364183 5.583800 18 H 2.091356 3.052567 2.453416 4.982068 5.024494 6 7 8 9 10 6 H 0.000000 7 C 2.092383 0.000000 8 H 3.054272 1.073542 0.000000 9 H 2.448912 1.073567 1.824054 0.000000 10 C 4.307444 4.311861 4.642404 4.494185 0.000000 11 H 4.392135 4.871207 5.353565 5.044859 1.074027 12 H 3.407497 3.239583 3.596635 3.474033 1.073354 13 C 5.493982 5.144760 5.267601 5.289225 1.315135 14 H 6.397591 6.194396 6.337941 6.317409 2.092545 15 C 5.171522 5.321424 5.618910 5.537124 9.303369 16 H 6.224762 6.295785 6.538965 6.452511 10.345772 17 H 5.768493 5.015815 4.946141 5.152600 2.091319 18 H 4.903496 5.444978 5.849150 5.746449 9.133537 11 12 13 14 15 11 H 0.000000 12 H 1.824198 0.000000 13 C 2.089571 2.092462 0.000000 14 H 2.447868 3.054933 1.073763 0.000000 15 C 9.534952 8.284006 10.332572 11.335596 0.000000 16 H 10.591120 9.318793 11.357163 12.368783 1.073749 17 H 3.052367 2.451017 1.073817 1.822727 10.308427 18 H 9.256442 8.160729 10.236300 11.198675 1.073823 16 17 18 16 H 0.000000 17 H 11.301325 0.000000 18 H 1.822725 10.314303 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.8539755 0.4053278 0.3961007 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.3439349940 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805676486 A.U. after 9 cycles Convg = 0.4459D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000085022 0.000127271 -0.000002097 2 1 0.000020291 -0.000098064 -0.000012258 3 1 0.000031931 0.000067415 -0.000084800 4 6 0.000024607 -0.000088361 -0.000018621 5 1 0.000017795 0.000000583 0.000034256 6 1 0.000011196 -0.000040518 0.000066223 7 6 0.000056038 0.000001621 -0.000063525 8 1 -0.000015724 0.000074811 0.000036422 9 1 -0.000068519 -0.000004843 -0.000066367 10 6 -0.000166648 0.000190535 -0.000194755 11 1 -0.000025188 -0.000059628 -0.000038483 12 1 0.000169292 -0.000237139 0.000209099 13 6 -0.000005706 0.000078769 0.000052912 14 1 -0.000011482 0.000019538 0.000012679 15 6 0.000028095 -0.000013027 0.000086449 16 1 0.000004796 -0.000017476 -0.000005834 17 1 0.000025849 -0.000008076 0.000009180 18 1 -0.000011602 0.000006589 -0.000020481 ------------------------------------------------------------------- Cartesian Forces: Max 0.000237139 RMS 0.000079635 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000107418 RMS 0.000041790 Search for a local minimum. Step number 57 out of a maximum of 96 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 54 55 56 57 DE= -1.59D-06 DEPred=-1.17D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 5.54D-02 DXNew= 5.0454D+00 1.6608D-01 Trust test= 1.36D+00 RLast= 5.54D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00095 0.00209 0.00263 0.00329 Eigenvalues --- 0.00547 0.01041 0.01323 0.02086 0.02518 Eigenvalues --- 0.02660 0.02807 0.03012 0.03112 0.03673 Eigenvalues --- 0.03978 0.05352 0.06282 0.06949 0.07477 Eigenvalues --- 0.08150 0.08714 0.08926 0.10588 0.13378 Eigenvalues --- 0.14660 0.15992 0.16051 0.16366 0.17941 Eigenvalues --- 0.19441 0.20947 0.28427 0.36801 0.37112 Eigenvalues --- 0.37226 0.37231 0.37235 0.37271 0.37470 Eigenvalues --- 0.38043 0.39205 0.42047 0.49503 0.59560 Eigenvalues --- 0.73667 0.78501 0.84068 Eigenvalue 1 is 4.96D-05 Eigenvector: D1 D3 D2 D7 D4 1 0.30161 0.29881 0.28837 0.24736 0.24532 D9 D6 D8 D5 D28 1 0.24455 0.24252 0.23411 0.23208 0.20712 En-DIIS/RFO-DIIS IScMMF= 0 using points: 57 56 55 54 53 RFO step: Lambda=-5.38204337D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.74781 -0.48623 -0.18887 -0.01341 -0.05929 Iteration 1 RMS(Cart)= 0.01528100 RMS(Int)= 0.00060147 Iteration 2 RMS(Cart)= 0.00038228 RMS(Int)= 0.00003239 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00003233 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003233 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02969 -0.00003 0.00016 0.00010 0.00026 2.02995 R2 2.02842 -0.00001 -0.00001 0.00005 0.00005 2.02846 R3 8.12102 -0.00002 0.00718 -0.00334 0.00384 8.12486 R4 2.48516 0.00004 0.00000 0.00006 0.00006 2.48522 R5 2.02867 0.00002 -0.00006 -0.00005 -0.00011 2.02856 R6 2.02883 0.00001 -0.00009 -0.00002 -0.00011 2.02872 R7 2.48916 0.00008 -0.00005 -0.00011 -0.00017 2.48899 R8 2.02870 0.00002 -0.00005 -0.00006 -0.00011 2.02859 R9 2.02875 0.00001 -0.00008 0.00000 -0.00008 2.02867 R10 8.14824 0.00002 0.00776 -0.00293 0.00483 8.15307 R11 2.02962 -0.00003 0.00002 0.00007 0.00009 2.02971 R12 2.02835 -0.00001 0.00006 0.00007 0.00013 2.02847 R13 2.48525 0.00008 -0.00004 -0.00004 -0.00008 2.48517 R14 2.02912 0.00002 0.00001 -0.00005 -0.00003 2.02908 R15 2.02922 -0.00003 -0.00003 -0.00009 -0.00012 2.02910 R16 2.02909 0.00002 -0.00005 0.00000 -0.00005 2.02904 R17 2.02923 -0.00002 0.00001 -0.00003 -0.00002 2.02921 A1 2.02717 0.00009 -0.00102 0.00029 -0.00067 2.02650 A2 2.02662 0.00009 -0.00071 0.00031 -0.00048 2.02614 A3 2.12391 -0.00001 -0.00021 -0.00051 -0.00074 2.12317 A4 0.03203 -0.00007 -0.00265 -0.00295 -0.00559 0.02644 A5 2.13211 -0.00008 0.00123 0.00022 0.00141 2.13351 A6 2.13206 -0.00008 0.00103 0.00035 0.00141 2.13346 A7 1.69049 0.00004 -0.00030 0.00084 0.00054 1.69103 A8 1.65115 0.00003 0.00764 -0.00073 0.00689 1.65804 A9 1.38052 -0.00007 -0.00716 -0.00014 -0.00729 1.37322 A10 2.03031 -0.00004 0.00000 -0.00018 -0.00024 2.03007 A11 2.12707 -0.00001 0.00011 -0.00024 -0.00019 2.12688 A12 2.12581 0.00005 -0.00011 0.00042 0.00043 2.12624 A13 2.12688 -0.00003 0.00021 -0.00016 -0.00002 2.12686 A14 2.12608 0.00006 -0.00009 0.00049 0.00049 2.12657 A15 1.33801 0.00011 -0.00545 0.00230 -0.00316 1.33485 A16 2.03022 -0.00003 -0.00012 -0.00033 -0.00046 2.02976 A17 1.76727 -0.00011 -0.00266 -0.00335 -0.00600 1.76127 A18 1.61975 0.00001 0.00802 0.00085 0.00886 1.62861 A19 2.01532 -0.00008 -0.00051 -0.00159 -0.00209 2.01324 A20 0.03881 0.00005 0.00139 0.00319 0.00456 0.04337 A21 2.14359 0.00009 0.00069 0.00166 0.00230 2.14589 A22 2.03007 -0.00006 -0.00002 -0.00049 -0.00054 2.02953 A23 2.12354 -0.00001 -0.00019 -0.00020 -0.00040 2.12314 A24 2.12957 0.00007 0.00021 0.00070 0.00094 2.13052 A25 2.12911 0.00003 0.00005 0.00006 0.00011 2.12923 A26 2.12689 -0.00002 0.00014 -0.00010 0.00004 2.12693 A27 2.02718 -0.00001 -0.00019 0.00004 -0.00015 2.02703 A28 2.12898 0.00001 -0.00012 0.00010 -0.00002 2.12896 A29 2.12702 -0.00001 0.00024 -0.00007 0.00017 2.12719 A30 2.02719 -0.00001 -0.00012 -0.00003 -0.00015 2.02703 D1 2.03084 -0.00001 -0.02590 0.00464 -0.02126 2.00958 D2 -2.20599 -0.00004 -0.02470 0.00445 -0.02019 -2.22617 D3 -0.08498 0.00001 -0.02578 0.00502 -0.02082 -0.10581 D4 0.43503 0.00001 -0.02082 0.00453 -0.01630 0.41873 D5 2.48139 -0.00002 -0.01962 0.00434 -0.01523 2.46617 D6 -1.68079 0.00002 -0.02071 0.00490 -0.01586 -1.69665 D7 -1.14734 0.00002 -0.02424 0.00927 -0.01497 -1.16231 D8 0.89902 -0.00001 -0.02304 0.00908 -0.01390 0.88512 D9 3.02002 0.00004 -0.02412 0.00964 -0.01453 3.00549 D10 -0.00027 -0.00001 -0.00089 0.00108 0.00019 -0.00008 D11 3.14147 -0.00001 -0.00052 0.00087 0.00035 -3.14136 D12 -3.14109 0.00005 0.00046 -0.00034 0.00013 -3.14097 D13 0.00065 0.00005 0.00083 -0.00055 0.00029 0.00094 D14 -3.10325 -0.00004 -0.00263 -0.00382 -0.00646 -3.10971 D15 0.03849 -0.00004 -0.00226 -0.00403 -0.00630 0.03220 D16 1.59271 0.00002 -0.00448 0.00107 -0.00340 1.58930 D17 -1.54792 0.00003 -0.00475 0.00086 -0.00389 -1.55181 D18 -3.03070 -0.00003 -0.01097 -0.00150 -0.01246 -3.04316 D19 -0.00152 0.00001 0.00030 0.00011 0.00042 -0.00111 D20 3.14104 0.00003 0.00003 -0.00010 -0.00007 3.14096 D21 1.65826 -0.00004 -0.00619 -0.00246 -0.00864 1.64962 D22 3.14026 0.00001 0.00017 0.00002 0.00019 3.14044 D23 -0.00037 0.00002 -0.00011 -0.00019 -0.00030 -0.00067 D24 -1.48315 -0.00005 -0.00632 -0.00255 -0.00887 -1.49202 D25 0.52694 0.00002 -0.01869 0.00236 -0.01638 0.51055 D26 -1.44232 0.00002 -0.01742 0.00478 -0.01269 -1.45501 D27 -2.65511 0.00001 -0.01994 -0.00136 -0.02136 -2.67647 D28 2.62822 0.00001 -0.01867 0.00294 -0.01571 2.61251 D29 0.65896 0.00002 -0.01740 0.00536 -0.01202 0.64695 D30 -0.55383 0.00001 -0.01992 -0.00078 -0.02069 -0.57451 D31 -1.60344 -0.00003 -0.01727 0.00227 -0.01496 -1.61840 D32 2.71049 -0.00002 -0.01600 0.00470 -0.01127 2.69922 D33 1.49770 -0.00003 -0.01852 -0.00145 -0.01994 1.47776 D34 -3.09881 0.00002 0.00163 0.00347 0.00512 -3.09368 D35 0.04290 0.00002 0.00142 0.00412 0.00556 0.04846 D36 -0.00013 0.00001 0.00031 -0.00050 -0.00019 -0.00032 D37 3.14158 0.00001 0.00010 0.00014 0.00025 -3.14136 D38 3.14151 -0.00004 0.00008 -0.00017 -0.00010 3.14141 D39 0.00004 -0.00004 -0.00013 0.00048 0.00034 0.00037 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000042 0.000300 YES Maximum Displacement 0.055032 0.001800 NO RMS Displacement 0.015640 0.001200 NO Predicted change in Energy=-1.838167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.381920 -2.190299 -1.239395 2 1 0 -2.983199 -1.929439 -2.090468 3 1 0 -2.271291 -1.431147 -0.488612 4 6 0 -1.847006 0.889078 1.713051 5 1 0 -2.365083 0.393077 2.511745 6 1 0 -0.775687 0.821069 1.726107 7 6 0 -2.489850 1.544971 0.768936 8 1 0 -3.561113 1.612467 0.754747 9 1 0 -1.971423 2.041378 -0.029356 10 6 0 -1.516197 4.611540 3.643366 11 1 0 -0.622863 4.439657 4.214374 12 1 0 -1.795803 3.837858 2.953824 13 6 0 -2.224637 5.710467 3.784587 14 1 0 -1.943931 6.483569 4.474839 15 6 0 -1.816421 -3.372609 -1.130331 16 1 0 -1.929421 -4.128753 -1.884224 17 1 0 -3.118302 5.885797 3.215758 18 1 0 -1.214843 -3.637359 -0.281165 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074202 0.000000 3 H 1.073417 1.822374 0.000000 4 C 4.299492 4.868442 3.226575 0.000000 5 H 4.554686 5.191966 3.512654 1.073467 0.000000 6 H 4.521340 5.196599 3.494894 1.073554 1.823892 7 C 4.242320 4.526710 3.238282 1.317117 2.092799 8 H 4.452879 4.579774 3.531738 2.092799 2.450397 9 H 4.420383 4.586857 3.515574 2.092667 3.054350 10 C 8.417591 8.821187 7.359176 4.206218 4.449337 11 H 8.763230 9.267557 7.700762 4.512400 4.723250 12 H 7.366497 7.753483 6.311804 3.199600 3.519379 13 C 9.364146 9.667464 8.322564 5.261146 5.469414 14 H 10.396166 10.722035 9.348034 6.239807 6.412893 15 C 1.315121 2.089492 2.094752 5.123254 5.267461 16 H 2.092406 2.447441 3.056417 6.174610 6.321494 17 H 9.252781 9.447337 8.244844 5.370430 5.588644 18 H 2.091472 3.052482 2.454890 4.986498 5.036647 6 7 8 9 10 6 H 0.000000 7 C 2.092502 0.000000 8 H 3.054251 1.073481 0.000000 9 H 2.449610 1.073526 1.823704 0.000000 10 C 4.311834 4.314417 4.638991 4.505757 0.000000 11 H 4.394202 4.871950 5.347461 5.057628 1.074077 12 H 3.413055 3.242340 3.592300 3.486767 1.073420 13 C 5.499365 5.149354 5.268748 5.298349 1.315094 14 H 6.401893 6.198507 6.338927 6.326262 2.092557 15 C 5.179701 5.314444 5.607893 5.526973 9.307253 16 H 6.234286 6.288440 6.525963 6.443043 10.349769 17 H 5.775671 5.022415 4.951161 5.160005 2.091248 18 H 4.909132 5.439200 5.842840 5.734446 9.139863 11 12 13 14 15 11 H 0.000000 12 H 1.823990 0.000000 13 C 2.089343 2.093020 0.000000 14 H 2.447578 3.055358 1.073745 0.000000 15 C 9.540543 8.286832 10.335634 11.339243 0.000000 16 H 10.598002 9.321558 11.359262 12.371712 1.073721 17 H 3.052174 2.451870 1.073752 1.822570 10.310260 18 H 9.262749 8.165876 10.243626 11.206441 1.073811 16 17 18 16 H 0.000000 17 H 11.301082 0.000000 18 H 1.822604 10.321924 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9195076 0.4052306 0.3959440 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.3468595834 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805678930 A.U. after 9 cycles Convg = 0.6442D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000220354 0.000141947 -0.000226840 2 1 0.000067389 -0.000098861 0.000040576 3 1 0.000102466 -0.000061909 -0.000024065 4 6 0.000050335 -0.000165709 0.000040723 5 1 -0.000010422 -0.000024951 0.000072451 6 1 0.000052153 -0.000013269 0.000032478 7 6 0.000003328 0.000119898 -0.000129237 8 1 -0.000075942 0.000048969 0.000049245 9 1 -0.000001098 -0.000012818 -0.000068143 10 6 -0.000011398 0.000101977 -0.000127588 11 1 -0.000036244 -0.000059631 -0.000052363 12 1 0.000120863 -0.000135058 0.000204886 13 6 -0.000087211 0.000056817 0.000033311 14 1 0.000018293 0.000017722 0.000016723 15 6 0.000046337 0.000074806 0.000207431 16 1 -0.000013918 -0.000017141 -0.000026119 17 1 -0.000011876 0.000004152 -0.000034039 18 1 0.000007299 0.000023061 -0.000009429 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226840 RMS 0.000087681 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000199515 RMS 0.000055466 Search for a local minimum. Step number 58 out of a maximum of 96 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 54 55 56 57 58 DE= -2.44D-06 DEPred=-1.84D-06 R= 1.33D+00 SS= 1.41D+00 RLast= 7.70D-02 DXNew= 5.0454D+00 2.3104D-01 Trust test= 1.33D+00 RLast= 7.70D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00006 0.00085 0.00199 0.00262 0.00292 Eigenvalues --- 0.00400 0.01069 0.01326 0.02056 0.02508 Eigenvalues --- 0.02588 0.02735 0.02978 0.03037 0.03675 Eigenvalues --- 0.03972 0.05346 0.06248 0.06807 0.07242 Eigenvalues --- 0.08168 0.08772 0.08979 0.10492 0.13528 Eigenvalues --- 0.15245 0.16033 0.16191 0.16845 0.18337 Eigenvalues --- 0.19650 0.22330 0.28422 0.36825 0.37106 Eigenvalues --- 0.37226 0.37231 0.37235 0.37290 0.37617 Eigenvalues --- 0.38097 0.39540 0.43421 0.49897 0.59592 Eigenvalues --- 0.74872 0.78538 0.84886 Eigenvalue 1 is 5.83D-05 Eigenvector: D1 D3 D2 D4 D7 1 0.30078 0.29848 0.28692 0.24622 0.24525 D6 D9 D5 D8 D28 1 0.24392 0.24295 0.23235 0.23139 0.20791 En-DIIS/RFO-DIIS IScMMF= 0 using points: 58 57 56 55 54 RFO step: Lambda=-6.52271690D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.83202 -0.46047 -0.22866 -0.25729 0.11440 Iteration 1 RMS(Cart)= 0.01322952 RMS(Int)= 0.00020372 Iteration 2 RMS(Cart)= 0.00009686 RMS(Int)= 0.00002621 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002621 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02995 -0.00009 0.00017 -0.00006 0.00011 2.03006 R2 2.02846 -0.00005 -0.00008 0.00000 -0.00008 2.02838 R3 8.12486 -0.00002 -0.00328 -0.00078 -0.00406 8.12080 R4 2.48522 -0.00004 -0.00002 -0.00001 -0.00003 2.48519 R5 2.02856 0.00007 -0.00009 0.00003 -0.00006 2.02850 R6 2.02872 0.00005 -0.00015 0.00002 -0.00013 2.02860 R7 2.48899 0.00019 -0.00007 0.00004 -0.00003 2.48896 R8 2.02859 0.00008 -0.00010 0.00005 -0.00004 2.02854 R9 2.02867 0.00004 -0.00011 0.00000 -0.00011 2.02856 R10 8.15307 0.00002 -0.00248 -0.00042 -0.00290 8.15017 R11 2.02971 -0.00005 -0.00002 0.00001 -0.00002 2.02969 R12 2.02847 -0.00007 0.00003 0.00001 0.00004 2.02851 R13 2.48517 0.00011 -0.00017 0.00005 -0.00012 2.48505 R14 2.02908 0.00003 0.00001 0.00000 0.00001 2.02910 R15 2.02910 0.00003 -0.00003 -0.00002 -0.00004 2.02906 R16 2.02904 0.00003 -0.00005 0.00001 -0.00004 2.02900 R17 2.02921 -0.00001 0.00005 -0.00002 0.00003 2.02924 A1 2.02650 0.00012 -0.00047 0.00023 -0.00025 2.02625 A2 2.02614 0.00012 -0.00038 0.00023 -0.00015 2.02599 A3 2.12317 0.00008 -0.00084 0.00025 -0.00060 2.12257 A4 0.02644 -0.00006 -0.00307 -0.00270 -0.00577 0.02066 A5 2.13351 -0.00020 0.00131 -0.00047 0.00084 2.13436 A6 2.13346 -0.00020 0.00129 -0.00040 0.00088 2.13434 A7 1.69103 0.00003 0.00043 0.00076 0.00118 1.69221 A8 1.65804 0.00002 0.00432 -0.00150 0.00283 1.66087 A9 1.37322 -0.00004 -0.00469 0.00080 -0.00389 1.36934 A10 2.03007 -0.00002 -0.00027 0.00025 -0.00002 2.03005 A11 2.12688 0.00000 -0.00019 0.00011 -0.00007 2.12681 A12 2.12624 0.00002 0.00046 -0.00036 0.00009 2.12633 A13 2.12686 -0.00003 0.00003 0.00001 0.00005 2.12691 A14 2.12657 0.00003 0.00049 -0.00031 0.00014 2.12671 A15 1.33485 0.00012 -0.00081 0.00349 0.00268 1.33754 A16 2.02976 0.00000 -0.00052 0.00030 -0.00019 2.02957 A17 1.76127 -0.00010 -0.00583 -0.00395 -0.00979 1.75148 A18 1.62861 -0.00001 0.00640 0.00030 0.00672 1.63532 A19 2.01324 -0.00006 -0.00263 -0.00158 -0.00414 2.00910 A20 0.04337 0.00004 0.00640 0.00426 0.01063 0.05399 A21 2.14589 0.00001 0.00289 0.00104 0.00379 2.14968 A22 2.02953 -0.00004 -0.00041 -0.00011 -0.00060 2.02892 A23 2.12314 0.00005 -0.00048 0.00035 -0.00015 2.12299 A24 2.13052 0.00000 0.00088 -0.00024 0.00076 2.13127 A25 2.12923 -0.00001 0.00008 -0.00002 0.00006 2.12929 A26 2.12693 -0.00001 0.00017 0.00002 0.00019 2.12712 A27 2.02703 0.00001 -0.00024 0.00000 -0.00025 2.02678 A28 2.12896 0.00000 -0.00017 0.00004 -0.00013 2.12883 A29 2.12719 -0.00001 0.00035 -0.00005 0.00030 2.12749 A30 2.02703 0.00002 -0.00018 0.00001 -0.00017 2.02686 D1 2.00958 0.00000 -0.01126 0.00923 -0.00204 2.00754 D2 -2.22617 -0.00002 -0.01067 0.00933 -0.00135 -2.22752 D3 -0.10581 0.00000 -0.01092 0.00922 -0.00169 -0.10750 D4 0.41873 0.00001 -0.00810 0.00851 0.00040 0.41914 D5 2.46617 -0.00001 -0.00752 0.00862 0.00109 2.46726 D6 -1.69665 0.00001 -0.00777 0.00850 0.00075 -1.69590 D7 -1.16231 0.00002 -0.00864 0.01205 0.00341 -1.15890 D8 0.88512 0.00001 -0.00806 0.01216 0.00410 0.88922 D9 3.00549 0.00002 -0.00831 0.01205 0.00375 3.00924 D10 -0.00008 -0.00001 -0.00064 -0.00018 -0.00082 -0.00091 D11 -3.14136 -0.00002 -0.00029 -0.00013 -0.00043 3.14139 D12 -3.14097 0.00004 0.00019 0.00005 0.00024 -3.14073 D13 0.00094 0.00003 0.00054 0.00009 0.00063 0.00157 D14 -3.10971 -0.00004 -0.00342 -0.00316 -0.00658 -3.11629 D15 0.03220 -0.00005 -0.00307 -0.00311 -0.00618 0.02601 D16 1.58930 0.00001 -0.00199 0.00137 -0.00062 1.58868 D17 -1.55181 0.00004 -0.00233 0.00146 -0.00087 -1.55268 D18 -3.04316 -0.00003 -0.00945 -0.00124 -0.01068 -3.05384 D19 -0.00111 0.00000 0.00037 -0.00001 0.00036 -0.00074 D20 3.14096 0.00003 0.00003 0.00008 0.00011 3.14107 D21 1.64962 -0.00004 -0.00709 -0.00261 -0.00970 1.63991 D22 3.14044 0.00001 0.00016 0.00015 0.00031 3.14076 D23 -0.00067 0.00003 -0.00018 0.00024 0.00006 -0.00061 D24 -1.49202 -0.00003 -0.00729 -0.00246 -0.00975 -1.50177 D25 0.51055 0.00001 -0.01056 0.00460 -0.00594 0.50461 D26 -1.45501 0.00001 -0.00613 0.00698 0.00087 -1.45414 D27 -2.67647 0.00000 -0.01684 -0.00017 -0.01699 -2.69345 D28 2.61251 0.00000 -0.00961 0.00555 -0.00405 2.60846 D29 0.64695 0.00001 -0.00518 0.00794 0.00276 0.64971 D30 -0.57451 0.00000 -0.01589 0.00078 -0.01510 -0.58961 D31 -1.61840 -0.00001 -0.00950 0.00528 -0.00425 -1.62265 D32 2.69922 0.00000 -0.00507 0.00766 0.00257 2.70179 D33 1.47776 -0.00001 -0.01578 0.00051 -0.01529 1.46247 D34 -3.09368 0.00002 0.00680 0.00518 0.01203 -3.08166 D35 0.04846 0.00001 0.00684 0.00494 0.01182 0.06028 D36 -0.00032 0.00001 0.00010 0.00008 0.00018 -0.00013 D37 -3.14136 0.00000 0.00014 -0.00017 -0.00003 -3.14138 D38 3.14141 -0.00003 -0.00046 0.00034 -0.00017 3.14124 D39 0.00037 -0.00004 -0.00042 0.00009 -0.00038 -0.00001 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000055 0.000300 YES Maximum Displacement 0.041819 0.001800 NO RMS Displacement 0.013216 0.001200 NO Predicted change in Energy=-2.164816D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.386073 -2.186585 -1.238725 2 1 0 -2.992489 -1.923353 -2.085485 3 1 0 -2.264479 -1.426601 -0.490549 4 6 0 -1.827682 0.885916 1.713406 5 1 0 -2.342953 0.391410 2.514793 6 1 0 -0.756419 0.817471 1.722570 7 6 0 -2.473868 1.540514 0.770694 8 1 0 -3.545112 1.608663 0.760588 9 1 0 -1.958463 2.035399 -0.030419 10 6 0 -1.529028 4.611156 3.648087 11 1 0 -0.637660 4.439215 4.222126 12 1 0 -1.810545 3.833343 2.963960 13 6 0 -2.232424 5.714387 3.780091 14 1 0 -1.949303 6.491144 4.465246 15 6 0 -1.827025 -3.372251 -1.133089 16 1 0 -1.951428 -4.128511 -1.885035 17 1 0 -3.124127 5.890119 3.208358 18 1 0 -1.219913 -3.640113 -0.288833 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.073373 1.822246 0.000000 4 C 4.297341 4.866244 3.224274 0.000000 5 H 4.553769 5.190624 3.513318 1.073434 0.000000 6 H 4.522100 5.197442 3.493995 1.073487 1.823797 7 C 4.235179 4.519413 3.230843 1.317102 2.092715 8 H 4.443482 4.569536 3.523945 2.092794 2.450331 9 H 4.412256 4.578670 3.505825 2.092687 3.054281 10 C 8.415744 8.815632 7.356881 4.208277 4.444444 11 H 8.762367 9.263554 7.698288 4.509519 4.712508 12 H 7.364328 7.748124 6.309255 3.201797 3.511711 13 C 9.361489 9.660111 8.320643 5.267745 5.472411 14 H 10.393702 10.714666 9.346118 6.245478 6.416072 15 C 1.315104 2.089179 2.095180 5.121964 5.266722 16 H 2.092297 2.446775 3.056617 6.173213 6.319926 17 H 9.249564 9.438880 8.243501 5.381236 5.597059 18 H 2.091642 3.052417 2.455900 4.986309 5.037331 6 7 8 9 10 6 H 0.000000 7 C 2.092484 0.000000 8 H 3.054211 1.073457 0.000000 9 H 2.449740 1.073469 1.823527 0.000000 10 C 4.323955 4.312882 4.627873 4.511135 0.000000 11 H 4.402149 4.866879 5.333624 5.060335 1.074068 12 H 3.427494 3.241524 3.579493 3.495824 1.073441 13 C 5.512873 5.151309 5.262843 5.303772 1.315032 14 H 6.413721 6.199485 6.333223 6.329672 2.092543 15 C 5.182157 5.308300 5.598869 5.520492 9.310383 16 H 6.237435 6.282012 6.515697 6.436880 10.352566 17 H 5.791837 5.028331 4.949715 5.167912 2.091279 18 H 4.912292 5.434509 5.835878 5.729194 9.147585 11 12 13 14 15 11 H 0.000000 12 H 1.823656 0.000000 13 C 2.089193 2.093413 0.000000 14 H 2.447433 3.055653 1.073753 0.000000 15 C 9.545256 8.288948 10.337827 11.342084 0.000000 16 H 10.603269 9.323289 11.360248 12.373485 1.073698 17 H 3.052108 2.452663 1.073730 1.822418 10.311263 18 H 9.271639 8.172028 10.251243 11.214973 1.073827 16 17 18 16 H 0.000000 17 H 11.300037 0.000000 18 H 1.822501 10.328683 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.9981651 0.4052278 0.3959276 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.3633109728 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805682165 A.U. after 9 cycles Convg = 0.4148D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000214540 0.000183867 -0.000420708 2 1 0.000045567 -0.000093941 0.000085621 3 1 0.000111125 -0.000119851 0.000047481 4 6 0.000019016 -0.000165844 0.000044782 5 1 -0.000022878 -0.000039361 0.000095148 6 1 0.000098836 -0.000011724 0.000025012 7 6 -0.000023522 0.000152281 -0.000120353 8 1 -0.000101837 0.000021348 0.000050821 9 1 0.000038723 0.000010125 -0.000084491 10 6 0.000058119 -0.000026826 -0.000057074 11 1 -0.000016453 -0.000043468 -0.000039030 12 1 0.000102376 -0.000057872 0.000154708 13 6 -0.000140975 0.000128508 0.000002038 14 1 0.000036357 0.000002510 0.000018418 15 6 0.000051614 0.000047787 0.000302519 16 1 -0.000010149 -0.000022825 -0.000048187 17 1 -0.000033352 -0.000016130 -0.000048163 18 1 0.000001973 0.000051417 -0.000008545 ------------------------------------------------------------------- Cartesian Forces: Max 0.000420708 RMS 0.000106164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000269483 RMS 0.000067583 Search for a local minimum. Step number 59 out of a maximum of 96 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 54 55 56 57 58 59 DE= -3.23D-06 DEPred=-2.16D-06 R= 1.49D+00 SS= 1.41D+00 RLast= 4.40D-02 DXNew= 5.0454D+00 1.3210D-01 Trust test= 1.49D+00 RLast= 4.40D-02 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00006 0.00085 0.00163 0.00230 0.00278 Eigenvalues --- 0.00371 0.01077 0.01333 0.02052 0.02515 Eigenvalues --- 0.02623 0.02705 0.02981 0.03050 0.03677 Eigenvalues --- 0.03971 0.05350 0.06285 0.06789 0.07184 Eigenvalues --- 0.08180 0.08814 0.08965 0.10434 0.13603 Eigenvalues --- 0.15230 0.16018 0.16176 0.17137 0.18389 Eigenvalues --- 0.19679 0.22819 0.28427 0.36818 0.37108 Eigenvalues --- 0.37226 0.37231 0.37235 0.37288 0.37703 Eigenvalues --- 0.38090 0.40055 0.43861 0.49845 0.59656 Eigenvalues --- 0.74116 0.78550 0.85644 Eigenvalue 1 is 5.70D-05 Eigenvector: D1 D3 D2 D4 D7 1 0.30286 0.30074 0.28897 0.24794 0.24679 D6 D9 D5 D8 D28 1 0.24583 0.24467 0.23406 0.23290 0.20600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 59 58 57 56 55 RFO step: Lambda=-8.02333839D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.11808 -4.43256 -1.06189 1.44839 0.92798 Iteration 1 RMS(Cart)= 0.01899799 RMS(Int)= 0.00866315 Iteration 2 RMS(Cart)= 0.01483921 RMS(Int)= 0.00062197 Iteration 3 RMS(Cart)= 0.00015116 RMS(Int)= 0.00005369 Iteration 4 RMS(Cart)= 0.00000005 RMS(Int)= 0.00005369 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.03006 -0.00012 -0.00034 0.00002 -0.00032 2.02974 R2 2.02838 -0.00004 -0.00014 0.00005 -0.00009 2.02829 R3 8.12080 0.00000 -0.01472 0.00222 -0.01249 8.10831 R4 2.48519 -0.00003 -0.00006 0.00019 0.00013 2.48531 R5 2.02850 0.00010 0.00012 0.00001 0.00014 2.02864 R6 2.02860 0.00010 0.00005 0.00009 0.00015 2.02874 R7 2.48896 0.00021 0.00024 -0.00007 0.00016 2.48913 R8 2.02854 0.00010 0.00017 -0.00002 0.00015 2.02869 R9 2.02856 0.00009 0.00003 0.00008 0.00012 2.02868 R10 8.15017 0.00001 -0.01333 0.00246 -0.01087 8.13930 R11 2.02969 -0.00003 -0.00011 0.00006 -0.00005 2.02964 R12 2.02851 -0.00008 -0.00009 0.00002 -0.00007 2.02844 R13 2.48505 0.00017 0.00002 0.00005 0.00008 2.48513 R14 2.02910 0.00002 0.00003 0.00000 0.00003 2.02913 R15 2.02906 0.00005 -0.00003 0.00010 0.00007 2.02912 R16 2.02900 0.00005 0.00008 0.00002 0.00010 2.02909 R17 2.02924 -0.00002 -0.00003 0.00003 0.00000 2.02924 A1 2.02625 0.00013 0.00257 -0.00040 0.00207 2.02832 A2 2.02599 0.00013 0.00251 -0.00035 0.00222 2.02821 A3 2.12257 0.00014 -0.00035 0.00077 0.00038 2.12295 A4 0.02066 -0.00003 -0.01281 -0.00201 -0.01485 0.00581 A5 2.13436 -0.00027 -0.00222 -0.00037 -0.00245 2.13191 A6 2.13434 -0.00027 -0.00180 -0.00035 -0.00234 2.13200 A7 1.69221 0.00002 0.00441 0.00038 0.00480 1.69701 A8 1.66087 0.00001 -0.00955 0.00159 -0.00794 1.65293 A9 1.36934 -0.00001 0.00539 -0.00199 0.00340 1.37273 A10 2.03005 -0.00002 0.00012 -0.00025 -0.00008 2.02997 A11 2.12681 0.00001 -0.00023 0.00017 -0.00003 2.12678 A12 2.12633 0.00001 0.00011 0.00008 0.00011 2.12643 A13 2.12691 -0.00003 -0.00039 0.00003 -0.00014 2.12677 A14 2.12671 0.00002 0.00012 0.00013 0.00019 2.12690 A15 1.33754 0.00012 0.01582 -0.00065 0.01519 1.35273 A16 2.02957 0.00002 0.00027 -0.00016 -0.00005 2.02952 A17 1.75148 -0.00009 -0.01393 -0.00182 -0.01581 1.73567 A18 1.63532 -0.00002 -0.00209 0.00208 -0.00001 1.63531 A19 2.00910 -0.00002 -0.00550 0.00035 -0.00514 2.00396 A20 0.05399 0.00001 0.01399 0.00084 0.01486 0.06886 A21 2.14968 -0.00005 0.00422 -0.00063 0.00360 2.15328 A22 2.02892 -0.00002 -0.00131 0.00058 -0.00074 2.02819 A23 2.12299 0.00007 0.00037 0.00024 0.00062 2.12361 A24 2.13127 -0.00005 0.00094 -0.00082 0.00012 2.13139 A25 2.12929 -0.00002 -0.00005 -0.00008 -0.00012 2.12916 A26 2.12712 -0.00002 -0.00002 -0.00010 -0.00013 2.12699 A27 2.02678 0.00004 0.00007 0.00018 0.00025 2.02703 A28 2.12883 0.00001 0.00011 0.00008 0.00019 2.12902 A29 2.12749 -0.00005 -0.00016 -0.00018 -0.00034 2.12715 A30 2.02686 0.00004 0.00005 0.00010 0.00015 2.02701 D1 2.00754 -0.00001 0.05018 -0.00242 0.04776 2.05531 D2 -2.22752 -0.00002 0.04935 -0.00231 0.04699 -2.18053 D3 -0.10750 -0.00001 0.05094 -0.00249 0.04849 -0.05901 D4 0.41914 0.00001 0.04573 -0.00103 0.04471 0.46385 D5 2.46726 -0.00001 0.04491 -0.00092 0.04394 2.51120 D6 -1.69590 0.00000 0.04650 -0.00109 0.04544 -1.65046 D7 -1.15890 0.00003 0.06495 0.00033 0.06529 -1.09361 D8 0.88922 0.00001 0.06412 0.00044 0.06452 0.95374 D9 3.00924 0.00002 0.06571 0.00026 0.06602 3.07526 D10 -0.00091 0.00002 0.00002 0.00039 0.00040 -0.00051 D11 3.14139 0.00000 -0.00013 0.00019 0.00006 3.14145 D12 -3.14073 0.00002 -0.00040 -0.00011 -0.00052 -3.14125 D13 0.00157 0.00000 -0.00055 -0.00030 -0.00086 0.00071 D14 -3.11629 -0.00002 -0.01562 -0.00250 -0.01810 -3.13438 D15 0.02601 -0.00004 -0.01576 -0.00269 -0.01844 0.00758 D16 1.58868 0.00000 0.00833 -0.00072 0.00760 1.59629 D17 -1.55268 0.00003 0.00887 -0.00122 0.00764 -1.54504 D18 -3.05384 -0.00002 0.00130 -0.00329 -0.00198 -3.05583 D19 -0.00074 -0.00001 -0.00030 0.00008 -0.00021 -0.00096 D20 3.14107 0.00002 0.00024 -0.00042 -0.00018 3.14089 D21 1.63991 -0.00003 -0.00732 -0.00249 -0.00980 1.63011 D22 3.14076 0.00000 0.00028 -0.00007 0.00021 3.14096 D23 -0.00061 0.00003 0.00082 -0.00057 0.00024 -0.00037 D24 -1.50177 -0.00002 -0.00675 -0.00264 -0.00938 -1.51115 D25 0.50461 0.00001 0.02851 -0.00128 0.02732 0.53193 D26 -1.45414 0.00002 0.04026 0.00018 0.04053 -1.41361 D27 -2.69345 0.00001 0.01344 -0.00211 0.01142 -2.68203 D28 2.60846 0.00000 0.03189 -0.00099 0.03077 2.63923 D29 0.64971 0.00000 0.04364 0.00047 0.04398 0.69369 D30 -0.58961 0.00000 0.01682 -0.00183 0.01487 -0.57473 D31 -1.62265 0.00000 0.02906 -0.00096 0.02813 -1.59452 D32 2.70179 0.00000 0.04081 0.00050 0.04135 2.74313 D33 1.46247 -0.00001 0.01399 -0.00179 0.01224 1.47471 D34 -3.08166 0.00001 0.01614 0.00115 0.01729 -3.06437 D35 0.06028 0.00000 0.01568 0.00144 0.01711 0.07739 D36 -0.00013 0.00001 -0.00010 0.00027 0.00016 0.00003 D37 -3.14138 0.00000 -0.00056 0.00056 -0.00001 -3.14139 D38 3.14124 0.00000 -0.00028 0.00020 -0.00006 3.14118 D39 -0.00001 -0.00001 -0.00074 0.00049 -0.00024 -0.00024 Item Value Threshold Converged? Maximum Force 0.000269 0.000450 YES RMS Force 0.000068 0.000300 YES Maximum Displacement 0.123638 0.001800 NO RMS Displacement 0.033846 0.001200 NO Predicted change in Energy=-5.042144D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367823 -2.173806 -1.254490 2 1 0 -2.943169 -1.895181 -2.117632 3 1 0 -2.231116 -1.412852 -0.509983 4 6 0 -1.800725 0.875902 1.709975 5 1 0 -2.307185 0.377816 2.514853 6 1 0 -0.729517 0.804968 1.705505 7 6 0 -2.457101 1.537861 0.779401 8 1 0 -3.528305 1.608511 0.783257 9 1 0 -1.950707 2.036525 -0.025190 10 6 0 -1.534942 4.621590 3.641501 11 1 0 -0.624183 4.469702 4.190144 12 1 0 -1.821603 3.833674 2.971271 13 6 0 -2.254723 5.712590 3.786599 14 1 0 -1.966215 6.499369 4.457957 15 6 0 -1.861200 -3.380365 -1.123243 16 1 0 -1.999362 -4.139539 -1.869905 17 1 0 -3.165775 5.867582 3.239848 18 1 0 -1.285339 -3.663024 -0.262085 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074090 0.000000 3 H 1.073326 1.823237 0.000000 4 C 4.290730 4.861548 3.217428 0.000000 5 H 4.552187 5.199126 3.515952 1.073508 0.000000 6 H 4.507628 5.177589 3.475905 1.073564 1.823880 7 C 4.233338 4.518278 3.228047 1.317189 2.092838 8 H 4.450286 4.586218 3.533243 2.092858 2.450341 9 H 4.405911 4.563070 3.494547 2.092926 3.054540 10 C 8.416758 8.810165 7.357579 4.222749 4.458173 11 H 8.764731 9.256212 7.699212 4.522266 4.731027 12 H 7.365136 7.744328 6.309744 3.215543 3.519525 13 C 9.360588 9.654640 8.320643 5.283184 5.484514 14 H 10.393137 10.708000 9.346328 6.261164 6.431588 15 C 1.315172 2.089315 2.093808 5.113373 5.249626 16 H 2.092511 2.447301 3.055800 6.165196 6.302964 17 H 9.246606 9.434650 8.242545 5.396364 5.603599 18 H 2.091509 3.052331 2.453410 4.975589 5.008388 6 7 8 9 10 6 H 0.000000 7 C 2.092689 0.000000 8 H 3.054413 1.073538 0.000000 9 H 2.450172 1.073531 1.823622 0.000000 10 C 4.354698 4.307131 4.606702 4.505557 0.000000 11 H 4.428860 4.856794 5.312929 5.044705 1.074039 12 H 3.459461 3.237114 3.556907 3.496453 1.073403 13 C 5.544543 5.149035 5.242665 5.304301 1.315074 14 H 6.444503 6.195911 6.313798 6.325806 2.092523 15 C 5.176827 5.306986 5.594896 5.527788 9.318826 16 H 6.232513 6.281816 6.512834 6.445860 10.360919 17 H 5.824055 5.030159 4.930107 5.178210 2.091276 18 H 4.913583 5.432027 5.823462 5.743144 9.161611 11 12 13 14 15 11 H 0.000000 12 H 1.823183 0.000000 13 C 2.089564 2.093485 0.000000 14 H 2.447922 3.055664 1.073769 0.000000 15 C 9.559594 8.295117 10.341336 11.347686 0.000000 16 H 10.617642 9.329560 11.363348 12.378582 1.073749 17 H 3.052346 2.452695 1.073766 1.822605 10.308395 18 H 9.295197 8.181849 10.258347 11.225713 1.073828 16 17 18 16 H 0.000000 17 H 11.296573 0.000000 18 H 1.822631 10.326278 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0756142 0.4049168 0.3957700 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.3522881194 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805689057 A.U. after 10 cycles Convg = 0.1379D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000056308 -0.000107218 -0.000110809 2 1 -0.000000330 0.000010309 0.000055327 3 1 -0.000091925 0.000080950 -0.000075110 4 6 0.000016339 -0.000078507 0.000038970 5 1 -0.000002332 -0.000029623 0.000035399 6 1 0.000041553 0.000002732 0.000018331 7 6 -0.000033657 0.000105652 -0.000072191 8 1 -0.000042243 0.000001530 0.000034662 9 1 0.000032222 -0.000003282 -0.000032484 10 6 0.000000825 -0.000067375 -0.000046542 11 1 -0.000008657 0.000031832 0.000002758 12 1 0.000102975 -0.000058075 0.000080109 13 6 -0.000069733 0.000069060 -0.000003300 14 1 0.000012710 0.000003791 0.000001478 15 6 0.000006367 0.000032052 0.000120705 16 1 0.000000192 -0.000010785 -0.000016453 17 1 -0.000013358 -0.000006692 -0.000015745 18 1 -0.000007256 0.000023647 -0.000015104 ------------------------------------------------------------------- Cartesian Forces: Max 0.000120705 RMS 0.000051074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000091469 RMS 0.000028008 Search for a local minimum. Step number 60 out of a maximum of 96 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 54 55 56 57 58 59 60 DE= -6.89D-06 DEPred=-5.04D-06 R= 1.37D+00 SS= 1.41D+00 RLast= 1.92D-01 DXNew= 5.0454D+00 5.7559D-01 Trust test= 1.37D+00 RLast= 1.92D-01 DXMaxT set to 3.00D+00 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00005 0.00094 0.00120 0.00221 0.00292 Eigenvalues --- 0.00359 0.01102 0.01335 0.02113 0.02530 Eigenvalues --- 0.02672 0.02749 0.03011 0.03119 0.03698 Eigenvalues --- 0.03966 0.05414 0.06276 0.06806 0.07179 Eigenvalues --- 0.08182 0.08622 0.08910 0.10203 0.13625 Eigenvalues --- 0.14693 0.15980 0.16168 0.16835 0.18166 Eigenvalues --- 0.18427 0.19786 0.28445 0.36808 0.37109 Eigenvalues --- 0.37227 0.37231 0.37236 0.37273 0.37602 Eigenvalues --- 0.38079 0.39737 0.41736 0.49800 0.59602 Eigenvalues --- 0.73046 0.78285 0.84528 Eigenvalue 1 is 4.92D-05 Eigenvector: D1 D3 D2 D7 D9 1 0.29810 0.29632 0.28542 0.26644 0.26466 D8 D4 D6 D5 D28 1 0.25377 0.24902 0.24724 0.23634 0.20137 En-DIIS/RFO-DIIS IScMMF= 0 using points: 60 59 58 57 56 RFO step: Lambda=-1.66577215D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.46305 -0.75042 0.30526 0.00110 -0.01898 Iteration 1 RMS(Cart)= 0.00153677 RMS(Int)= 0.00845339 Iteration 2 RMS(Cart)= 0.00008150 RMS(Int)= 0.00840355 Iteration 3 RMS(Cart)= 0.00008049 RMS(Int)= 0.00835434 Iteration 4 RMS(Cart)= 0.00007949 RMS(Int)= 0.00830573 Iteration 5 RMS(Cart)= 0.00007852 RMS(Int)= 0.00825772 Iteration 6 RMS(Cart)= 0.00007756 RMS(Int)= 0.00821029 Iteration 7 RMS(Cart)= 0.00007662 RMS(Int)= 0.00816344 Iteration 8 RMS(Cart)= 0.00007570 RMS(Int)= 0.00811716 Iteration 9 RMS(Cart)= 0.00007480 RMS(Int)= 0.00807142 Iteration 10 RMS(Cart)= 0.00007391 RMS(Int)= 0.00802623 Iteration 11 RMS(Cart)= 0.00007305 RMS(Int)= 0.00798157 Iteration 12 RMS(Cart)= 0.00007219 RMS(Int)= 0.00793744 Iteration 13 RMS(Cart)= 0.00007135 RMS(Int)= 0.00789381 Iteration 14 RMS(Cart)= 0.00007053 RMS(Int)= 0.00785069 Iteration 15 RMS(Cart)= 0.00006972 RMS(Int)= 0.00780807 Iteration 16 RMS(Cart)= 0.00006893 RMS(Int)= 0.00776593 Iteration 17 RMS(Cart)= 0.00006815 RMS(Int)= 0.00772427 Iteration 18 RMS(Cart)= 0.00006738 RMS(Int)= 0.00768308 Iteration 19 RMS(Cart)= 0.00006663 RMS(Int)= 0.00764235 Iteration 20 RMS(Cart)= 0.00006589 RMS(Int)= 0.00760207 Iteration 21 RMS(Cart)= 0.00006517 RMS(Int)= 0.00756223 Iteration 22 RMS(Cart)= 0.00006445 RMS(Int)= 0.00752284 Iteration 23 RMS(Cart)= 0.00006375 RMS(Int)= 0.00748387 Iteration 24 RMS(Cart)= 0.00006306 RMS(Int)= 0.00744532 Iteration 25 RMS(Cart)= 0.00006238 RMS(Int)= 0.00740719 Iteration 26 RMS(Cart)= 0.00006171 RMS(Int)= 0.00736947 Iteration 27 RMS(Cart)= 0.00006106 RMS(Int)= 0.00733215 Iteration 28 RMS(Cart)= 0.00006041 RMS(Int)= 0.00729523 Iteration 29 RMS(Cart)= 0.00005978 RMS(Int)= 0.00725869 Iteration 30 RMS(Cart)= 0.00005916 RMS(Int)= 0.00722254 Iteration 31 RMS(Cart)= 0.00005854 RMS(Int)= 0.00718676 Iteration 32 RMS(Cart)= 0.00005794 RMS(Int)= 0.00715135 Iteration 33 RMS(Cart)= 0.00005734 RMS(Int)= 0.00711630 Iteration 34 RMS(Cart)= 0.00005676 RMS(Int)= 0.00708161 Iteration 35 RMS(Cart)= 0.00005618 RMS(Int)= 0.00704728 Iteration 36 RMS(Cart)= 0.00005562 RMS(Int)= 0.00701329 Iteration 37 RMS(Cart)= 0.00005506 RMS(Int)= 0.00697964 Iteration 38 RMS(Cart)= 0.00005451 RMS(Int)= 0.00694633 Iteration 39 RMS(Cart)= 0.00005397 RMS(Int)= 0.00691335 Iteration 40 RMS(Cart)= 0.00005344 RMS(Int)= 0.00688069 Iteration 41 RMS(Cart)= 0.00005291 RMS(Int)= 0.00684836 Iteration 42 RMS(Cart)= 0.00005240 RMS(Int)= 0.00681634 Iteration 43 RMS(Cart)= 0.00005189 RMS(Int)= 0.00678463 Iteration 44 RMS(Cart)= 0.00005139 RMS(Int)= 0.00675323 Iteration 45 RMS(Cart)= 0.00005089 RMS(Int)= 0.00672213 Iteration 46 RMS(Cart)= 0.00005041 RMS(Int)= 0.00669133 Iteration 47 RMS(Cart)= 0.00004993 RMS(Int)= 0.00666082 Iteration 48 RMS(Cart)= 0.00004946 RMS(Int)= 0.00663060 Iteration 49 RMS(Cart)= 0.00004899 RMS(Int)= 0.00660067 Iteration 50 RMS(Cart)= 0.00004853 RMS(Int)= 0.00657101 Iteration 51 RMS(Cart)= 0.00004808 RMS(Int)= 0.00654163 Iteration 52 RMS(Cart)= 0.00004764 RMS(Int)= 0.00651253 Iteration 53 RMS(Cart)= 0.00004720 RMS(Int)= 0.00648369 Iteration 54 RMS(Cart)= 0.00004677 RMS(Int)= 0.00645511 Iteration 55 RMS(Cart)= 0.00004634 RMS(Int)= 0.00642680 Iteration 56 RMS(Cart)= 0.00004592 RMS(Int)= 0.00639875 Iteration 57 RMS(Cart)= 0.00004551 RMS(Int)= 0.00637094 Iteration 58 RMS(Cart)= 0.00004510 RMS(Int)= 0.00634339 Iteration 59 RMS(Cart)= 0.00004469 RMS(Int)= 0.00631608 Iteration 60 RMS(Cart)= 0.00004430 RMS(Int)= 0.00628902 Iteration 61 RMS(Cart)= 0.00004390 RMS(Int)= 0.00626220 Iteration 62 RMS(Cart)= 0.00004352 RMS(Int)= 0.00623561 Iteration 63 RMS(Cart)= 0.00004314 RMS(Int)= 0.00620926 Iteration 64 RMS(Cart)= 0.00004276 RMS(Int)= 0.00618314 Iteration 65 RMS(Cart)= 0.00004239 RMS(Int)= 0.00615724 Iteration 66 RMS(Cart)= 0.00004202 RMS(Int)= 0.00613157 Iteration 67 RMS(Cart)= 0.00004166 RMS(Int)= 0.00610612 Iteration 68 RMS(Cart)= 0.00004131 RMS(Int)= 0.00608088 Iteration 69 RMS(Cart)= 0.00004095 RMS(Int)= 0.00605586 Iteration 70 RMS(Cart)= 0.00004061 RMS(Int)= 0.00603106 Iteration 71 RMS(Cart)= 0.00004026 RMS(Int)= 0.00600646 Iteration 72 RMS(Cart)= 0.00003993 RMS(Int)= 0.00598207 Iteration 73 RMS(Cart)= 0.00003959 RMS(Int)= 0.00595789 Iteration 74 RMS(Cart)= 0.00003926 RMS(Int)= 0.00593391 Iteration 75 RMS(Cart)= 0.00003894 RMS(Int)= 0.00591012 Iteration 76 RMS(Cart)= 0.00003862 RMS(Int)= 0.00588653 Iteration 77 RMS(Cart)= 0.00003830 RMS(Int)= 0.00586314 Iteration 78 RMS(Cart)= 0.00003798 RMS(Int)= 0.00583994 Iteration 79 RMS(Cart)= 0.00003768 RMS(Int)= 0.00581693 Iteration 80 RMS(Cart)= 0.00003737 RMS(Int)= 0.00579410 Iteration 81 RMS(Cart)= 0.00003707 RMS(Int)= 0.00577146 Iteration 82 RMS(Cart)= 0.00003677 RMS(Int)= 0.00574900 Iteration 83 RMS(Cart)= 0.00003648 RMS(Int)= 0.00572672 Iteration 84 RMS(Cart)= 0.00003619 RMS(Int)= 0.00570462 Iteration 85 RMS(Cart)= 0.00003590 RMS(Int)= 0.00568269 Iteration 86 RMS(Cart)= 0.00003562 RMS(Int)= 0.00566094 Iteration 87 RMS(Cart)= 0.00003534 RMS(Int)= 0.00563935 Iteration 88 RMS(Cart)= 0.00003506 RMS(Int)= 0.00561794 Iteration 89 RMS(Cart)= 0.00003479 RMS(Int)= 0.00559669 Iteration 90 RMS(Cart)= 0.00003452 RMS(Int)= 0.00557561 Iteration 91 RMS(Cart)= 0.00003425 RMS(Int)= 0.00555470 Iteration 92 RMS(Cart)= 0.00003399 RMS(Int)= 0.00553394 Iteration 93 RMS(Cart)= 0.00003372 RMS(Int)= 0.00551334 Iteration 94 RMS(Cart)= 0.00003347 RMS(Int)= 0.00549290 Iteration 95 RMS(Cart)= 0.00003321 RMS(Int)= 0.00547262 Iteration 96 RMS(Cart)= 0.00003296 RMS(Int)= 0.00545249 Iteration 97 RMS(Cart)= 0.00003271 RMS(Int)= 0.00543251 Iteration 98 RMS(Cart)= 0.00003247 RMS(Int)= 0.00541268 Iteration 99 RMS(Cart)= 0.00003222 RMS(Int)= 0.00539300 Iteration100 RMS(Cart)= 0.00003198 RMS(Int)= 0.00537347 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00152556 RMS(Int)= 0.00843789 Iteration 2 RMS(Cart)= 0.00008185 RMS(Int)= 0.00838757 Iteration 3 RMS(Cart)= 0.00008081 RMS(Int)= 0.00833788 Iteration 4 RMS(Cart)= 0.00007979 RMS(Int)= 0.00828882 Iteration 5 RMS(Cart)= 0.00007879 RMS(Int)= 0.00824038 Iteration 6 RMS(Cart)= 0.00007782 RMS(Int)= 0.00819253 Iteration 7 RMS(Cart)= 0.00007686 RMS(Int)= 0.00814528 Iteration 8 RMS(Cart)= 0.00007592 RMS(Int)= 0.00809861 Iteration 9 RMS(Cart)= 0.00007500 RMS(Int)= 0.00805250 Iteration 10 RMS(Cart)= 0.00007409 RMS(Int)= 0.00800695 Iteration 11 RMS(Cart)= 0.00007320 RMS(Int)= 0.00796195 Iteration 12 RMS(Cart)= 0.00007233 RMS(Int)= 0.00791749 Iteration 13 RMS(Cart)= 0.00007148 RMS(Int)= 0.00787355 Iteration 14 RMS(Cart)= 0.00007064 RMS(Int)= 0.00783012 Iteration 15 RMS(Cart)= 0.00006982 RMS(Int)= 0.00778720 Iteration 16 RMS(Cart)= 0.00006901 RMS(Int)= 0.00774479 Iteration 17 RMS(Cart)= 0.00006822 RMS(Int)= 0.00770285 Iteration 18 RMS(Cart)= 0.00006744 RMS(Int)= 0.00766140 Iteration 19 RMS(Cart)= 0.00006667 RMS(Int)= 0.00762042 Iteration 20 RMS(Cart)= 0.00006592 RMS(Int)= 0.00757990 Iteration 21 RMS(Cart)= 0.00006518 RMS(Int)= 0.00753984 Iteration 22 RMS(Cart)= 0.00006446 RMS(Int)= 0.00750022 Iteration 23 RMS(Cart)= 0.00006375 RMS(Int)= 0.00746104 Iteration 24 RMS(Cart)= 0.00006305 RMS(Int)= 0.00742229 Iteration 25 RMS(Cart)= 0.00006236 RMS(Int)= 0.00738397 Iteration 26 RMS(Cart)= 0.00006168 RMS(Int)= 0.00734606 Iteration 27 RMS(Cart)= 0.00006102 RMS(Int)= 0.00730856 Iteration 28 RMS(Cart)= 0.00006036 RMS(Int)= 0.00727147 Iteration 29 RMS(Cart)= 0.00005972 RMS(Int)= 0.00723476 Iteration 30 RMS(Cart)= 0.00005909 RMS(Int)= 0.00719845 Iteration 31 RMS(Cart)= 0.00005847 RMS(Int)= 0.00716252 Iteration 32 RMS(Cart)= 0.00005785 RMS(Int)= 0.00712697 Iteration 33 RMS(Cart)= 0.00005725 RMS(Int)= 0.00709179 Iteration 34 RMS(Cart)= 0.00005666 RMS(Int)= 0.00705697 Iteration 35 RMS(Cart)= 0.00005608 RMS(Int)= 0.00702251 Iteration 36 RMS(Cart)= 0.00005551 RMS(Int)= 0.00698840 Iteration 37 RMS(Cart)= 0.00005494 RMS(Int)= 0.00695464 Iteration 38 RMS(Cart)= 0.00005439 RMS(Int)= 0.00692122 Iteration 39 RMS(Cart)= 0.00005384 RMS(Int)= 0.00688813 Iteration 40 RMS(Cart)= 0.00005330 RMS(Int)= 0.00685538 Iteration 41 RMS(Cart)= 0.00005278 RMS(Int)= 0.00682295 Iteration 42 RMS(Cart)= 0.00005225 RMS(Int)= 0.00679084 Iteration 43 RMS(Cart)= 0.00005174 RMS(Int)= 0.00675905 Iteration 44 RMS(Cart)= 0.00005124 RMS(Int)= 0.00672757 Iteration 45 RMS(Cart)= 0.00005074 RMS(Int)= 0.00669640 Iteration 46 RMS(Cart)= 0.00005025 RMS(Int)= 0.00666552 Iteration 47 RMS(Cart)= 0.00004977 RMS(Int)= 0.00663495 Iteration 48 RMS(Cart)= 0.00004929 RMS(Int)= 0.00660466 Iteration 49 RMS(Cart)= 0.00004882 RMS(Int)= 0.00657467 Iteration 50 RMS(Cart)= 0.00004836 RMS(Int)= 0.00654496 Iteration 51 RMS(Cart)= 0.00004791 RMS(Int)= 0.00651553 Iteration 52 RMS(Cart)= 0.00004746 RMS(Int)= 0.00648637 Iteration 53 RMS(Cart)= 0.00004702 RMS(Int)= 0.00645748 Iteration 54 RMS(Cart)= 0.00004658 RMS(Int)= 0.00642887 Iteration 55 RMS(Cart)= 0.00004615 RMS(Int)= 0.00640051 Iteration 56 RMS(Cart)= 0.00004573 RMS(Int)= 0.00637242 Iteration 57 RMS(Cart)= 0.00004531 RMS(Int)= 0.00634459 Iteration 58 RMS(Cart)= 0.00004490 RMS(Int)= 0.00631700 Iteration 59 RMS(Cart)= 0.00004450 RMS(Int)= 0.00628967 Iteration 60 RMS(Cart)= 0.00004410 RMS(Int)= 0.00626258 Iteration 61 RMS(Cart)= 0.00004370 RMS(Int)= 0.00623573 Iteration 62 RMS(Cart)= 0.00004331 RMS(Int)= 0.00620912 Iteration 63 RMS(Cart)= 0.00004293 RMS(Int)= 0.00618275 Iteration 64 RMS(Cart)= 0.00004255 RMS(Int)= 0.00615661 Iteration 65 RMS(Cart)= 0.00004218 RMS(Int)= 0.00613070 Iteration 66 RMS(Cart)= 0.00004181 RMS(Int)= 0.00610502 Iteration 67 RMS(Cart)= 0.00004145 RMS(Int)= 0.00607956 Iteration 68 RMS(Cart)= 0.00004109 RMS(Int)= 0.00605432 Iteration 69 RMS(Cart)= 0.00004074 RMS(Int)= 0.00602929 Iteration 70 RMS(Cart)= 0.00004039 RMS(Int)= 0.00600448 Iteration 71 RMS(Cart)= 0.00004005 RMS(Int)= 0.00597989 Iteration 72 RMS(Cart)= 0.00003971 RMS(Int)= 0.00595550 Iteration 73 RMS(Cart)= 0.00003937 RMS(Int)= 0.00593131 Iteration 74 RMS(Cart)= 0.00003904 RMS(Int)= 0.00590733 Iteration 75 RMS(Cart)= 0.00003872 RMS(Int)= 0.00588355 Iteration 76 RMS(Cart)= 0.00003839 RMS(Int)= 0.00585997 Iteration 77 RMS(Cart)= 0.00003808 RMS(Int)= 0.00583659 Iteration 78 RMS(Cart)= 0.00003776 RMS(Int)= 0.00581339 Iteration 79 RMS(Cart)= 0.00003745 RMS(Int)= 0.00579039 Iteration 80 RMS(Cart)= 0.00003715 RMS(Int)= 0.00576758 Iteration 81 RMS(Cart)= 0.00003684 RMS(Int)= 0.00574495 Iteration 82 RMS(Cart)= 0.00003655 RMS(Int)= 0.00572250 Iteration 83 RMS(Cart)= 0.00003625 RMS(Int)= 0.00570024 Iteration 84 RMS(Cart)= 0.00003596 RMS(Int)= 0.00567815 Iteration 85 RMS(Cart)= 0.00003567 RMS(Int)= 0.00565625 Iteration 86 RMS(Cart)= 0.00003539 RMS(Int)= 0.00563451 Iteration 87 RMS(Cart)= 0.00003511 RMS(Int)= 0.00561295 Iteration 88 RMS(Cart)= 0.00003483 RMS(Int)= 0.00559156 Iteration 89 RMS(Cart)= 0.00003456 RMS(Int)= 0.00557034 Iteration 90 RMS(Cart)= 0.00003429 RMS(Int)= 0.00554928 Iteration 91 RMS(Cart)= 0.00003402 RMS(Int)= 0.00552839 Iteration 92 RMS(Cart)= 0.00003376 RMS(Int)= 0.00550766 Iteration 93 RMS(Cart)= 0.00003350 RMS(Int)= 0.00548709 Iteration 94 RMS(Cart)= 0.00003324 RMS(Int)= 0.00546667 Iteration 95 RMS(Cart)= 0.00003299 RMS(Int)= 0.00544642 Iteration 96 RMS(Cart)= 0.00003273 RMS(Int)= 0.00542632 Iteration 97 RMS(Cart)= 0.00003249 RMS(Int)= 0.00540637 Iteration 98 RMS(Cart)= 0.00003224 RMS(Int)= 0.00538657 Iteration 99 RMS(Cart)= 0.00003200 RMS(Int)= 0.00536692 Iteration100 RMS(Cart)= 0.00003176 RMS(Int)= 0.00534742 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00151463 RMS(Int)= 0.00842285 Iteration 2 RMS(Cart)= 0.00008259 RMS(Int)= 0.00837179 Iteration 3 RMS(Cart)= 0.00008151 RMS(Int)= 0.00832140 Iteration 4 RMS(Cart)= 0.00008046 RMS(Int)= 0.00827166 Iteration 5 RMS(Cart)= 0.00007942 RMS(Int)= 0.00822257 Iteration 6 RMS(Cart)= 0.00007841 RMS(Int)= 0.00817410 Iteration 7 RMS(Cart)= 0.00007742 RMS(Int)= 0.00812624 Iteration 8 RMS(Cart)= 0.00007644 RMS(Int)= 0.00807899 Iteration 9 RMS(Cart)= 0.00007549 RMS(Int)= 0.00803233 Iteration 10 RMS(Cart)= 0.00007456 RMS(Int)= 0.00798625 Iteration 11 RMS(Cart)= 0.00007364 RMS(Int)= 0.00794073 Iteration 12 RMS(Cart)= 0.00007274 RMS(Int)= 0.00789577 Iteration 13 RMS(Cart)= 0.00007186 RMS(Int)= 0.00785135 Iteration 14 RMS(Cart)= 0.00007100 RMS(Int)= 0.00780747 Iteration 15 RMS(Cart)= 0.00007015 RMS(Int)= 0.00776412 Iteration 16 RMS(Cart)= 0.00006932 RMS(Int)= 0.00772128 Iteration 17 RMS(Cart)= 0.00006850 RMS(Int)= 0.00767894 Iteration 18 RMS(Cart)= 0.00006770 RMS(Int)= 0.00763710 Iteration 19 RMS(Cart)= 0.00006692 RMS(Int)= 0.00759574 Iteration 20 RMS(Cart)= 0.00006615 RMS(Int)= 0.00755487 Iteration 21 RMS(Cart)= 0.00006539 RMS(Int)= 0.00751446 Iteration 22 RMS(Cart)= 0.00006465 RMS(Int)= 0.00747451 Iteration 23 RMS(Cart)= 0.00006392 RMS(Int)= 0.00743501 Iteration 24 RMS(Cart)= 0.00006320 RMS(Int)= 0.00739596 Iteration 25 RMS(Cart)= 0.00006249 RMS(Int)= 0.00735734 Iteration 26 RMS(Cart)= 0.00006180 RMS(Int)= 0.00731915 Iteration 27 RMS(Cart)= 0.00006112 RMS(Int)= 0.00728139 Iteration 28 RMS(Cart)= 0.00006045 RMS(Int)= 0.00724403 Iteration 29 RMS(Cart)= 0.00005980 RMS(Int)= 0.00720708 Iteration 30 RMS(Cart)= 0.00005915 RMS(Int)= 0.00717054 Iteration 31 RMS(Cart)= 0.00005852 RMS(Int)= 0.00713438 Iteration 32 RMS(Cart)= 0.00005789 RMS(Int)= 0.00709861 Iteration 33 RMS(Cart)= 0.00005728 RMS(Int)= 0.00706322 Iteration 34 RMS(Cart)= 0.00005668 RMS(Int)= 0.00702820 Iteration 35 RMS(Cart)= 0.00005608 RMS(Int)= 0.00699355 Iteration 36 RMS(Cart)= 0.00005550 RMS(Int)= 0.00695926 Iteration 37 RMS(Cart)= 0.00005493 RMS(Int)= 0.00692533 Iteration 38 RMS(Cart)= 0.00005436 RMS(Int)= 0.00689174 Iteration 39 RMS(Cart)= 0.00005381 RMS(Int)= 0.00685850 Iteration 40 RMS(Cart)= 0.00005326 RMS(Int)= 0.00682560 Iteration 41 RMS(Cart)= 0.00005272 RMS(Int)= 0.00679303 Iteration 42 RMS(Cart)= 0.00005219 RMS(Int)= 0.00676078 Iteration 43 RMS(Cart)= 0.00005167 RMS(Int)= 0.00672886 Iteration 44 RMS(Cart)= 0.00005116 RMS(Int)= 0.00669726 Iteration 45 RMS(Cart)= 0.00005065 RMS(Int)= 0.00666597 Iteration 46 RMS(Cart)= 0.00005016 RMS(Int)= 0.00663498 Iteration 47 RMS(Cart)= 0.00004967 RMS(Int)= 0.00660430 Iteration 48 RMS(Cart)= 0.00004919 RMS(Int)= 0.00657392 Iteration 49 RMS(Cart)= 0.00004871 RMS(Int)= 0.00654383 Iteration 50 RMS(Cart)= 0.00004824 RMS(Int)= 0.00651403 Iteration 51 RMS(Cart)= 0.00004778 RMS(Int)= 0.00648451 Iteration 52 RMS(Cart)= 0.00004733 RMS(Int)= 0.00645528 Iteration 53 RMS(Cart)= 0.00004688 RMS(Int)= 0.00642632 Iteration 54 RMS(Cart)= 0.00004644 RMS(Int)= 0.00639763 Iteration 55 RMS(Cart)= 0.00004601 RMS(Int)= 0.00636922 Iteration 56 RMS(Cart)= 0.00004558 RMS(Int)= 0.00634106 Iteration 57 RMS(Cart)= 0.00004516 RMS(Int)= 0.00631317 Iteration 58 RMS(Cart)= 0.00004474 RMS(Int)= 0.00628553 Iteration 59 RMS(Cart)= 0.00004434 RMS(Int)= 0.00625815 Iteration 60 RMS(Cart)= 0.00004393 RMS(Int)= 0.00623102 Iteration 61 RMS(Cart)= 0.00004353 RMS(Int)= 0.00620413 Iteration 62 RMS(Cart)= 0.00004314 RMS(Int)= 0.00617749 Iteration 63 RMS(Cart)= 0.00004276 RMS(Int)= 0.00615108 Iteration 64 RMS(Cart)= 0.00004237 RMS(Int)= 0.00612491 Iteration 65 RMS(Cart)= 0.00004200 RMS(Int)= 0.00609897 Iteration 66 RMS(Cart)= 0.00004163 RMS(Int)= 0.00607327 Iteration 67 RMS(Cart)= 0.00004126 RMS(Int)= 0.00604778 Iteration 68 RMS(Cart)= 0.00004090 RMS(Int)= 0.00602252 Iteration 69 RMS(Cart)= 0.00004054 RMS(Int)= 0.00599749 Iteration 70 RMS(Cart)= 0.00004019 RMS(Int)= 0.00597266 Iteration 71 RMS(Cart)= 0.00003985 RMS(Int)= 0.00594806 Iteration 72 RMS(Cart)= 0.00003951 RMS(Int)= 0.00592366 Iteration 73 RMS(Cart)= 0.00003917 RMS(Int)= 0.00589947 Iteration 74 RMS(Cart)= 0.00003884 RMS(Int)= 0.00587549 Iteration 75 RMS(Cart)= 0.00003851 RMS(Int)= 0.00585171 Iteration 76 RMS(Cart)= 0.00003818 RMS(Int)= 0.00582813 Iteration 77 RMS(Cart)= 0.00003786 RMS(Int)= 0.00580475 Iteration 78 RMS(Cart)= 0.00003755 RMS(Int)= 0.00578156 Iteration 79 RMS(Cart)= 0.00003724 RMS(Int)= 0.00575857 Iteration 80 RMS(Cart)= 0.00003693 RMS(Int)= 0.00573577 Iteration 81 RMS(Cart)= 0.00003663 RMS(Int)= 0.00571315 Iteration 82 RMS(Cart)= 0.00003633 RMS(Int)= 0.00569072 Iteration 83 RMS(Cart)= 0.00003603 RMS(Int)= 0.00566847 Iteration 84 RMS(Cart)= 0.00003574 RMS(Int)= 0.00564640 Iteration 85 RMS(Cart)= 0.00003545 RMS(Int)= 0.00562451 Iteration 86 RMS(Cart)= 0.00003517 RMS(Int)= 0.00560280 Iteration 87 RMS(Cart)= 0.00003488 RMS(Int)= 0.00558126 Iteration 88 RMS(Cart)= 0.00003461 RMS(Int)= 0.00555990 Iteration 89 RMS(Cart)= 0.00003433 RMS(Int)= 0.00553870 Iteration 90 RMS(Cart)= 0.00003406 RMS(Int)= 0.00551767 Iteration 91 RMS(Cart)= 0.00003379 RMS(Int)= 0.00549680 Iteration 92 RMS(Cart)= 0.00003353 RMS(Int)= 0.00547610 Iteration 93 RMS(Cart)= 0.00003327 RMS(Int)= 0.00545556 Iteration 94 RMS(Cart)= 0.00003301 RMS(Int)= 0.00543518 Iteration 95 RMS(Cart)= 0.00003275 RMS(Int)= 0.00541496 Iteration 96 RMS(Cart)= 0.00003250 RMS(Int)= 0.00539489 Iteration 97 RMS(Cart)= 0.00003225 RMS(Int)= 0.00537498 Iteration 98 RMS(Cart)= 0.00003201 RMS(Int)= 0.00535522 Iteration 99 RMS(Cart)= 0.00003176 RMS(Int)= 0.00533561 Iteration100 RMS(Cart)= 0.00003152 RMS(Int)= 0.00531615 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00150398 RMS(Int)= 0.00840826 Iteration 2 RMS(Cart)= 0.00008416 RMS(Int)= 0.00835596 Iteration 3 RMS(Cart)= 0.00008301 RMS(Int)= 0.00830437 Iteration 4 RMS(Cart)= 0.00008188 RMS(Int)= 0.00825348 Iteration 5 RMS(Cart)= 0.00008078 RMS(Int)= 0.00820327 Iteration 6 RMS(Cart)= 0.00007971 RMS(Int)= 0.00815374 Iteration 7 RMS(Cart)= 0.00007865 RMS(Int)= 0.00810486 Iteration 8 RMS(Cart)= 0.00007762 RMS(Int)= 0.00805663 Iteration 9 RMS(Cart)= 0.00007661 RMS(Int)= 0.00800903 Iteration 10 RMS(Cart)= 0.00007562 RMS(Int)= 0.00796204 Iteration 11 RMS(Cart)= 0.00007465 RMS(Int)= 0.00791565 Iteration 12 RMS(Cart)= 0.00007370 RMS(Int)= 0.00786985 Iteration 13 RMS(Cart)= 0.00007277 RMS(Int)= 0.00782463 Iteration 14 RMS(Cart)= 0.00007186 RMS(Int)= 0.00777998 Iteration 15 RMS(Cart)= 0.00007097 RMS(Int)= 0.00773588 Iteration 16 RMS(Cart)= 0.00007010 RMS(Int)= 0.00769233 Iteration 17 RMS(Cart)= 0.00006924 RMS(Int)= 0.00764931 Iteration 18 RMS(Cart)= 0.00006840 RMS(Int)= 0.00760681 Iteration 19 RMS(Cart)= 0.00006758 RMS(Int)= 0.00756483 Iteration 20 RMS(Cart)= 0.00006677 RMS(Int)= 0.00752334 Iteration 21 RMS(Cart)= 0.00006598 RMS(Int)= 0.00748235 Iteration 22 RMS(Cart)= 0.00006520 RMS(Int)= 0.00744185 Iteration 23 RMS(Cart)= 0.00006444 RMS(Int)= 0.00740181 Iteration 24 RMS(Cart)= 0.00006369 RMS(Int)= 0.00736225 Iteration 25 RMS(Cart)= 0.00006296 RMS(Int)= 0.00732314 Iteration 26 RMS(Cart)= 0.00006224 RMS(Int)= 0.00728448 Iteration 27 RMS(Cart)= 0.00006153 RMS(Int)= 0.00724626 Iteration 28 RMS(Cart)= 0.00006083 RMS(Int)= 0.00720847 Iteration 29 RMS(Cart)= 0.00006015 RMS(Int)= 0.00717111 Iteration 30 RMS(Cart)= 0.00005948 RMS(Int)= 0.00713416 Iteration 31 RMS(Cart)= 0.00005882 RMS(Int)= 0.00709762 Iteration 32 RMS(Cart)= 0.00005818 RMS(Int)= 0.00706148 Iteration 33 RMS(Cart)= 0.00005754 RMS(Int)= 0.00702574 Iteration 34 RMS(Cart)= 0.00005692 RMS(Int)= 0.00699039 Iteration 35 RMS(Cart)= 0.00005630 RMS(Int)= 0.00695542 Iteration 36 RMS(Cart)= 0.00005570 RMS(Int)= 0.00692083 Iteration 37 RMS(Cart)= 0.00005511 RMS(Int)= 0.00688660 Iteration 38 RMS(Cart)= 0.00005452 RMS(Int)= 0.00685274 Iteration 39 RMS(Cart)= 0.00005395 RMS(Int)= 0.00681923 Iteration 40 RMS(Cart)= 0.00005339 RMS(Int)= 0.00678607 Iteration 41 RMS(Cart)= 0.00005283 RMS(Int)= 0.00675326 Iteration 42 RMS(Cart)= 0.00005229 RMS(Int)= 0.00672078 Iteration 43 RMS(Cart)= 0.00005175 RMS(Int)= 0.00668864 Iteration 44 RMS(Cart)= 0.00005123 RMS(Int)= 0.00665683 Iteration 45 RMS(Cart)= 0.00005071 RMS(Int)= 0.00662534 Iteration 46 RMS(Cart)= 0.00005020 RMS(Int)= 0.00659417 Iteration 47 RMS(Cart)= 0.00004969 RMS(Int)= 0.00656331 Iteration 48 RMS(Cart)= 0.00004920 RMS(Int)= 0.00653275 Iteration 49 RMS(Cart)= 0.00004871 RMS(Int)= 0.00650250 Iteration 50 RMS(Cart)= 0.00004823 RMS(Int)= 0.00647255 Iteration 51 RMS(Cart)= 0.00004776 RMS(Int)= 0.00644289 Iteration 52 RMS(Cart)= 0.00004730 RMS(Int)= 0.00641352 Iteration 53 RMS(Cart)= 0.00004684 RMS(Int)= 0.00638444 Iteration 54 RMS(Cart)= 0.00004639 RMS(Int)= 0.00635563 Iteration 55 RMS(Cart)= 0.00004595 RMS(Int)= 0.00632710 Iteration 56 RMS(Cart)= 0.00004551 RMS(Int)= 0.00629884 Iteration 57 RMS(Cart)= 0.00004508 RMS(Int)= 0.00627085 Iteration 58 RMS(Cart)= 0.00004466 RMS(Int)= 0.00624312 Iteration 59 RMS(Cart)= 0.00004424 RMS(Int)= 0.00621565 Iteration 60 RMS(Cart)= 0.00004383 RMS(Int)= 0.00618844 Iteration 61 RMS(Cart)= 0.00004342 RMS(Int)= 0.00616148 Iteration 62 RMS(Cart)= 0.00004302 RMS(Int)= 0.00613477 Iteration 63 RMS(Cart)= 0.00004263 RMS(Int)= 0.00610830 Iteration 64 RMS(Cart)= 0.00004224 RMS(Int)= 0.00608207 Iteration 65 RMS(Cart)= 0.00004186 RMS(Int)= 0.00605608 Iteration 66 RMS(Cart)= 0.00004148 RMS(Int)= 0.00603033 Iteration 67 RMS(Cart)= 0.00004111 RMS(Int)= 0.00600481 Iteration 68 RMS(Cart)= 0.00004074 RMS(Int)= 0.00597951 Iteration 69 RMS(Cart)= 0.00004038 RMS(Int)= 0.00595444 Iteration 70 RMS(Cart)= 0.00004003 RMS(Int)= 0.00592959 Iteration 71 RMS(Cart)= 0.00003967 RMS(Int)= 0.00590496 Iteration 72 RMS(Cart)= 0.00003933 RMS(Int)= 0.00588054 Iteration 73 RMS(Cart)= 0.00003899 RMS(Int)= 0.00585634 Iteration 74 RMS(Cart)= 0.00003865 RMS(Int)= 0.00583235 Iteration 75 RMS(Cart)= 0.00003832 RMS(Int)= 0.00580856 Iteration 76 RMS(Cart)= 0.00003799 RMS(Int)= 0.00578498 Iteration 77 RMS(Cart)= 0.00003766 RMS(Int)= 0.00576160 Iteration 78 RMS(Cart)= 0.00003734 RMS(Int)= 0.00573841 Iteration 79 RMS(Cart)= 0.00003703 RMS(Int)= 0.00571543 Iteration 80 RMS(Cart)= 0.00003672 RMS(Int)= 0.00569263 Iteration 81 RMS(Cart)= 0.00003641 RMS(Int)= 0.00567003 Iteration 82 RMS(Cart)= 0.00003611 RMS(Int)= 0.00564761 Iteration 83 RMS(Cart)= 0.00003581 RMS(Int)= 0.00562538 Iteration 84 RMS(Cart)= 0.00003551 RMS(Int)= 0.00560334 Iteration 85 RMS(Cart)= 0.00003522 RMS(Int)= 0.00558147 Iteration 86 RMS(Cart)= 0.00003494 RMS(Int)= 0.00555979 Iteration 87 RMS(Cart)= 0.00003465 RMS(Int)= 0.00553828 Iteration 88 RMS(Cart)= 0.00003437 RMS(Int)= 0.00551694 Iteration 89 RMS(Cart)= 0.00003410 RMS(Int)= 0.00549578 Iteration 90 RMS(Cart)= 0.00003382 RMS(Int)= 0.00547479 Iteration 91 RMS(Cart)= 0.00003355 RMS(Int)= 0.00545396 Iteration 92 RMS(Cart)= 0.00003328 RMS(Int)= 0.00543330 Iteration 93 RMS(Cart)= 0.00003302 RMS(Int)= 0.00541280 Iteration 94 RMS(Cart)= 0.00003276 RMS(Int)= 0.00539247 Iteration 95 RMS(Cart)= 0.00003250 RMS(Int)= 0.00537229 Iteration 96 RMS(Cart)= 0.00003225 RMS(Int)= 0.00535228 Iteration 97 RMS(Cart)= 0.00003200 RMS(Int)= 0.00533241 Iteration 98 RMS(Cart)= 0.00003175 RMS(Int)= 0.00531271 Iteration 99 RMS(Cart)= 0.00003151 RMS(Int)= 0.00529315 Iteration100 RMS(Cart)= 0.00003127 RMS(Int)= 0.00527374 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00149363 RMS(Int)= 0.00839414 Iteration 2 RMS(Cart)= 0.00008795 RMS(Int)= 0.00833918 Iteration 3 RMS(Cart)= 0.00008665 RMS(Int)= 0.00828505 Iteration 4 RMS(Cart)= 0.00008536 RMS(Int)= 0.00823172 Iteration 5 RMS(Cart)= 0.00008411 RMS(Int)= 0.00817918 Iteration 6 RMS(Cart)= 0.00008288 RMS(Int)= 0.00812740 Iteration 7 RMS(Cart)= 0.00008169 RMS(Int)= 0.00807637 Iteration 8 RMS(Cart)= 0.00008052 RMS(Int)= 0.00802607 Iteration 9 RMS(Cart)= 0.00007938 RMS(Int)= 0.00797648 Iteration 10 RMS(Cart)= 0.00007827 RMS(Int)= 0.00792759 Iteration 11 RMS(Cart)= 0.00007718 RMS(Int)= 0.00787938 Iteration 12 RMS(Cart)= 0.00007612 RMS(Int)= 0.00783183 Iteration 13 RMS(Cart)= 0.00007508 RMS(Int)= 0.00778493 Iteration 14 RMS(Cart)= 0.00007407 RMS(Int)= 0.00773866 Iteration 15 RMS(Cart)= 0.00007308 RMS(Int)= 0.00769302 Iteration 16 RMS(Cart)= 0.00007211 RMS(Int)= 0.00764798 Iteration 17 RMS(Cart)= 0.00007116 RMS(Int)= 0.00760354 Iteration 18 RMS(Cart)= 0.00007023 RMS(Int)= 0.00755968 Iteration 19 RMS(Cart)= 0.00006932 RMS(Int)= 0.00751638 Iteration 20 RMS(Cart)= 0.00006843 RMS(Int)= 0.00747364 Iteration 21 RMS(Cart)= 0.00006756 RMS(Int)= 0.00743145 Iteration 22 RMS(Cart)= 0.00006671 RMS(Int)= 0.00738979 Iteration 23 RMS(Cart)= 0.00006588 RMS(Int)= 0.00734865 Iteration 24 RMS(Cart)= 0.00006506 RMS(Int)= 0.00730802 Iteration 25 RMS(Cart)= 0.00006426 RMS(Int)= 0.00726789 Iteration 26 RMS(Cart)= 0.00006347 RMS(Int)= 0.00722826 Iteration 27 RMS(Cart)= 0.00006270 RMS(Int)= 0.00718911 Iteration 28 RMS(Cart)= 0.00006195 RMS(Int)= 0.00715042 Iteration 29 RMS(Cart)= 0.00006121 RMS(Int)= 0.00711220 Iteration 30 RMS(Cart)= 0.00006048 RMS(Int)= 0.00707444 Iteration 31 RMS(Cart)= 0.00005977 RMS(Int)= 0.00703712 Iteration 32 RMS(Cart)= 0.00005907 RMS(Int)= 0.00700023 Iteration 33 RMS(Cart)= 0.00005839 RMS(Int)= 0.00696377 Iteration 34 RMS(Cart)= 0.00005772 RMS(Int)= 0.00692774 Iteration 35 RMS(Cart)= 0.00005706 RMS(Int)= 0.00689211 Iteration 36 RMS(Cart)= 0.00005641 RMS(Int)= 0.00685689 Iteration 37 RMS(Cart)= 0.00005578 RMS(Int)= 0.00682207 Iteration 38 RMS(Cart)= 0.00005515 RMS(Int)= 0.00678763 Iteration 39 RMS(Cart)= 0.00005454 RMS(Int)= 0.00675358 Iteration 40 RMS(Cart)= 0.00005394 RMS(Int)= 0.00671990 Iteration 41 RMS(Cart)= 0.00005335 RMS(Int)= 0.00668660 Iteration 42 RMS(Cart)= 0.00005277 RMS(Int)= 0.00665365 Iteration 43 RMS(Cart)= 0.00005220 RMS(Int)= 0.00662106 Iteration 44 RMS(Cart)= 0.00005164 RMS(Int)= 0.00658882 Iteration 45 RMS(Cart)= 0.00005109 RMS(Int)= 0.00655693 Iteration 46 RMS(Cart)= 0.00005055 RMS(Int)= 0.00652537 Iteration 47 RMS(Cart)= 0.00005002 RMS(Int)= 0.00649415 Iteration 48 RMS(Cart)= 0.00004950 RMS(Int)= 0.00646325 Iteration 49 RMS(Cart)= 0.00004898 RMS(Int)= 0.00643267 Iteration 50 RMS(Cart)= 0.00004848 RMS(Int)= 0.00640241 Iteration 51 RMS(Cart)= 0.00004798 RMS(Int)= 0.00637246 Iteration 52 RMS(Cart)= 0.00004749 RMS(Int)= 0.00634281 Iteration 53 RMS(Cart)= 0.00004701 RMS(Int)= 0.00631347 Iteration 54 RMS(Cart)= 0.00004654 RMS(Int)= 0.00628442 Iteration 55 RMS(Cart)= 0.00004608 RMS(Int)= 0.00625566 Iteration 56 RMS(Cart)= 0.00004562 RMS(Int)= 0.00622718 Iteration 57 RMS(Cart)= 0.00004517 RMS(Int)= 0.00619899 Iteration 58 RMS(Cart)= 0.00004473 RMS(Int)= 0.00617107 Iteration 59 RMS(Cart)= 0.00004429 RMS(Int)= 0.00614343 Iteration 60 RMS(Cart)= 0.00004386 RMS(Int)= 0.00611606 Iteration 61 RMS(Cart)= 0.00004344 RMS(Int)= 0.00608894 Iteration 62 RMS(Cart)= 0.00004302 RMS(Int)= 0.00606209 Iteration 63 RMS(Cart)= 0.00004261 RMS(Int)= 0.00603550 Iteration 64 RMS(Cart)= 0.00004221 RMS(Int)= 0.00600916 Iteration 65 RMS(Cart)= 0.00004181 RMS(Int)= 0.00598306 Iteration 66 RMS(Cart)= 0.00004142 RMS(Int)= 0.00595721 Iteration 67 RMS(Cart)= 0.00004103 RMS(Int)= 0.00593160 Iteration 68 RMS(Cart)= 0.00004065 RMS(Int)= 0.00590623 Iteration 69 RMS(Cart)= 0.00004028 RMS(Int)= 0.00588109 Iteration 70 RMS(Cart)= 0.00003991 RMS(Int)= 0.00585619 Iteration 71 RMS(Cart)= 0.00003955 RMS(Int)= 0.00583151 Iteration 72 RMS(Cart)= 0.00003919 RMS(Int)= 0.00580705 Iteration 73 RMS(Cart)= 0.00003884 RMS(Int)= 0.00578281 Iteration 74 RMS(Cart)= 0.00003849 RMS(Int)= 0.00575879 Iteration 75 RMS(Cart)= 0.00003815 RMS(Int)= 0.00573499 Iteration 76 RMS(Cart)= 0.00003781 RMS(Int)= 0.00571140 Iteration 77 RMS(Cart)= 0.00003747 RMS(Int)= 0.00568801 Iteration 78 RMS(Cart)= 0.00003715 RMS(Int)= 0.00566483 Iteration 79 RMS(Cart)= 0.00003682 RMS(Int)= 0.00564185 Iteration 80 RMS(Cart)= 0.00003650 RMS(Int)= 0.00561908 Iteration 81 RMS(Cart)= 0.00003619 RMS(Int)= 0.00559649 Iteration 82 RMS(Cart)= 0.00003588 RMS(Int)= 0.00557411 Iteration 83 RMS(Cart)= 0.00003557 RMS(Int)= 0.00555191 Iteration 84 RMS(Cart)= 0.00003527 RMS(Int)= 0.00552990 Iteration 85 RMS(Cart)= 0.00003497 RMS(Int)= 0.00550808 Iteration 86 RMS(Cart)= 0.00003468 RMS(Int)= 0.00548645 Iteration 87 RMS(Cart)= 0.00003439 RMS(Int)= 0.00546499 Iteration 88 RMS(Cart)= 0.00003410 RMS(Int)= 0.00544372 Iteration 89 RMS(Cart)= 0.00003382 RMS(Int)= 0.00542262 Iteration 90 RMS(Cart)= 0.00003354 RMS(Int)= 0.00540169 Iteration 91 RMS(Cart)= 0.00003326 RMS(Int)= 0.00538094 Iteration 92 RMS(Cart)= 0.00003299 RMS(Int)= 0.00536035 Iteration 93 RMS(Cart)= 0.00003272 RMS(Int)= 0.00533994 Iteration 94 RMS(Cart)= 0.00003246 RMS(Int)= 0.00531969 Iteration 95 RMS(Cart)= 0.00003220 RMS(Int)= 0.00529960 Iteration 96 RMS(Cart)= 0.00003194 RMS(Int)= 0.00527967 Iteration 97 RMS(Cart)= 0.00003168 RMS(Int)= 0.00525991 Iteration 98 RMS(Cart)= 0.00003143 RMS(Int)= 0.00524030 Iteration 99 RMS(Cart)= 0.00003118 RMS(Int)= 0.00522084 Iteration100 RMS(Cart)= 0.00003094 RMS(Int)= 0.00520154 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00148357 RMS(Int)= 0.00838048 Iteration 2 RMS(Cart)= 0.00010161 RMS(Int)= 0.00831666 Iteration 3 RMS(Cart)= 0.00009975 RMS(Int)= 0.00825401 Iteration 4 RMS(Cart)= 0.00009789 RMS(Int)= 0.00819253 Iteration 5 RMS(Cart)= 0.00009609 RMS(Int)= 0.00813218 Iteration 6 RMS(Cart)= 0.00009435 RMS(Int)= 0.00807293 Iteration 7 RMS(Cart)= 0.00009265 RMS(Int)= 0.00801475 Iteration 8 RMS(Cart)= 0.00009101 RMS(Int)= 0.00795760 Iteration 9 RMS(Cart)= 0.00008942 RMS(Int)= 0.00790145 Iteration 10 RMS(Cart)= 0.00008787 RMS(Int)= 0.00784628 Iteration 11 RMS(Cart)= 0.00008636 RMS(Int)= 0.00779205 Iteration 12 RMS(Cart)= 0.00008490 RMS(Int)= 0.00773874 Iteration 13 RMS(Cart)= 0.00008348 RMS(Int)= 0.00768632 Iteration 14 RMS(Cart)= 0.00008210 RMS(Int)= 0.00763478 Iteration 15 RMS(Cart)= 0.00008076 RMS(Int)= 0.00758407 Iteration 16 RMS(Cart)= 0.00007945 RMS(Int)= 0.00753419 Iteration 17 RMS(Cart)= 0.00007818 RMS(Int)= 0.00748511 Iteration 18 RMS(Cart)= 0.00007694 RMS(Int)= 0.00743681 Iteration 19 RMS(Cart)= 0.00007574 RMS(Int)= 0.00738926 Iteration 20 RMS(Cart)= 0.00007456 RMS(Int)= 0.00734245 Iteration 21 RMS(Cart)= 0.00007342 RMS(Int)= 0.00729637 Iteration 22 RMS(Cart)= 0.00007231 RMS(Int)= 0.00725098 Iteration 23 RMS(Cart)= 0.00007122 RMS(Int)= 0.00720627 Iteration 24 RMS(Cart)= 0.00007016 RMS(Int)= 0.00716223 Iteration 25 RMS(Cart)= 0.00006913 RMS(Int)= 0.00711884 Iteration 26 RMS(Cart)= 0.00006812 RMS(Int)= 0.00707608 Iteration 27 RMS(Cart)= 0.00006714 RMS(Int)= 0.00703394 Iteration 28 RMS(Cart)= 0.00006618 RMS(Int)= 0.00699241 Iteration 29 RMS(Cart)= 0.00006524 RMS(Int)= 0.00695146 Iteration 30 RMS(Cart)= 0.00006433 RMS(Int)= 0.00691109 Iteration 31 RMS(Cart)= 0.00006343 RMS(Int)= 0.00687128 Iteration 32 RMS(Cart)= 0.00006256 RMS(Int)= 0.00683201 Iteration 33 RMS(Cart)= 0.00006171 RMS(Int)= 0.00679329 Iteration 34 RMS(Cart)= 0.00006088 RMS(Int)= 0.00675508 Iteration 35 RMS(Cart)= 0.00006006 RMS(Int)= 0.00671739 Iteration 36 RMS(Cart)= 0.00005927 RMS(Int)= 0.00668020 Iteration 37 RMS(Cart)= 0.00005849 RMS(Int)= 0.00664350 Iteration 38 RMS(Cart)= 0.00005772 RMS(Int)= 0.00660727 Iteration 39 RMS(Cart)= 0.00005698 RMS(Int)= 0.00657152 Iteration 40 RMS(Cart)= 0.00005625 RMS(Int)= 0.00653622 Iteration 41 RMS(Cart)= 0.00005554 RMS(Int)= 0.00650137 Iteration 42 RMS(Cart)= 0.00005484 RMS(Int)= 0.00646696 Iteration 43 RMS(Cart)= 0.00005415 RMS(Int)= 0.00643298 Iteration 44 RMS(Cart)= 0.00005349 RMS(Int)= 0.00639942 Iteration 45 RMS(Cart)= 0.00005283 RMS(Int)= 0.00636627 Iteration 46 RMS(Cart)= 0.00005219 RMS(Int)= 0.00633353 Iteration 47 RMS(Cart)= 0.00005156 RMS(Int)= 0.00630118 Iteration 48 RMS(Cart)= 0.00005094 RMS(Int)= 0.00626922 Iteration 49 RMS(Cart)= 0.00005034 RMS(Int)= 0.00623764 Iteration 50 RMS(Cart)= 0.00004974 RMS(Int)= 0.00620643 Iteration 51 RMS(Cart)= 0.00004916 RMS(Int)= 0.00617558 Iteration 52 RMS(Cart)= 0.00004859 RMS(Int)= 0.00614510 Iteration 53 RMS(Cart)= 0.00004803 RMS(Int)= 0.00611496 Iteration 54 RMS(Cart)= 0.00004749 RMS(Int)= 0.00608517 Iteration 55 RMS(Cart)= 0.00004695 RMS(Int)= 0.00605572 Iteration 56 RMS(Cart)= 0.00004642 RMS(Int)= 0.00602660 Iteration 57 RMS(Cart)= 0.00004590 RMS(Int)= 0.00599780 Iteration 58 RMS(Cart)= 0.00004539 RMS(Int)= 0.00596933 Iteration 59 RMS(Cart)= 0.00004490 RMS(Int)= 0.00594116 Iteration 60 RMS(Cart)= 0.00004441 RMS(Int)= 0.00591331 Iteration 61 RMS(Cart)= 0.00004392 RMS(Int)= 0.00588575 Iteration 62 RMS(Cart)= 0.00004345 RMS(Int)= 0.00585849 Iteration 63 RMS(Cart)= 0.00004299 RMS(Int)= 0.00583153 Iteration 64 RMS(Cart)= 0.00004253 RMS(Int)= 0.00580485 Iteration 65 RMS(Cart)= 0.00004209 RMS(Int)= 0.00577845 Iteration 66 RMS(Cart)= 0.00004165 RMS(Int)= 0.00575233 Iteration 67 RMS(Cart)= 0.00004121 RMS(Int)= 0.00572647 Iteration 68 RMS(Cart)= 0.00004079 RMS(Int)= 0.00570089 Iteration 69 RMS(Cart)= 0.00004037 RMS(Int)= 0.00567557 Iteration 70 RMS(Cart)= 0.00003996 RMS(Int)= 0.00565050 Iteration 71 RMS(Cart)= 0.00003956 RMS(Int)= 0.00562569 Iteration 72 RMS(Cart)= 0.00003916 RMS(Int)= 0.00560113 Iteration 73 RMS(Cart)= 0.00003877 RMS(Int)= 0.00557681 Iteration 74 RMS(Cart)= 0.00003839 RMS(Int)= 0.00555274 Iteration 75 RMS(Cart)= 0.00003801 RMS(Int)= 0.00552890 Iteration 76 RMS(Cart)= 0.00003764 RMS(Int)= 0.00550529 Iteration 77 RMS(Cart)= 0.00003727 RMS(Int)= 0.00548192 Iteration 78 RMS(Cart)= 0.00003691 RMS(Int)= 0.00545877 Iteration 79 RMS(Cart)= 0.00003656 RMS(Int)= 0.00543584 Iteration 80 RMS(Cart)= 0.00003621 RMS(Int)= 0.00541313 Iteration 81 RMS(Cart)= 0.00003587 RMS(Int)= 0.00539064 Iteration 82 RMS(Cart)= 0.00003553 RMS(Int)= 0.00536836 Iteration 83 RMS(Cart)= 0.00003520 RMS(Int)= 0.00534628 Iteration 84 RMS(Cart)= 0.00003487 RMS(Int)= 0.00532441 Iteration 85 RMS(Cart)= 0.00003455 RMS(Int)= 0.00530275 Iteration 86 RMS(Cart)= 0.00003423 RMS(Int)= 0.00528128 Iteration 87 RMS(Cart)= 0.00003392 RMS(Int)= 0.00526001 Iteration 88 RMS(Cart)= 0.00003356 RMS(Int)= 0.00523897 Iteration 89 RMS(Cart)= 0.00003331 RMS(Int)= 0.00521808 Iteration 90 RMS(Cart)= 0.00003301 RMS(Int)= 0.00519738 Iteration 91 RMS(Cart)= 0.00003271 RMS(Int)= 0.00517687 Iteration 92 RMS(Cart)= 0.00003242 RMS(Int)= 0.00515653 Iteration 93 RMS(Cart)= 0.00003214 RMS(Int)= 0.00513638 Iteration 94 RMS(Cart)= 0.00003186 RMS(Int)= 0.00511640 Iteration 95 RMS(Cart)= 0.00003158 RMS(Int)= 0.00509660 Iteration 96 RMS(Cart)= 0.00003131 RMS(Int)= 0.00507697 Iteration 97 RMS(Cart)= 0.00003104 RMS(Int)= 0.00505751 Iteration 98 RMS(Cart)= 0.00003077 RMS(Int)= 0.00503821 Iteration 99 RMS(Cart)= 0.00003051 RMS(Int)= 0.00501909 Iteration100 RMS(Cart)= 0.00003025 RMS(Int)= 0.00500012 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00147382 RMS(Int)= 0.00836728 Iteration 2 RMS(Cart)= 0.00020019 RMS(Int)= 0.00824080 Iteration 3 RMS(Cart)= 0.00019542 RMS(Int)= 0.00811734 Iteration 4 RMS(Cart)= 0.00019084 RMS(Int)= 0.00799679 Iteration 5 RMS(Cart)= 0.00018646 RMS(Int)= 0.00787901 Iteration 6 RMS(Cart)= 0.00018225 RMS(Int)= 0.00776389 Iteration 7 RMS(Cart)= 0.00017822 RMS(Int)= 0.00765133 Iteration 8 RMS(Cart)= 0.00017435 RMS(Int)= 0.00754123 Iteration 9 RMS(Cart)= 0.00017063 RMS(Int)= 0.00743347 Iteration 10 RMS(Cart)= 0.00016706 RMS(Int)= 0.00732798 Iteration 11 RMS(Cart)= 0.00016363 RMS(Int)= 0.00722466 Iteration 12 RMS(Cart)= 0.00016033 RMS(Int)= 0.00712343 Iteration 13 RMS(Cart)= 0.00015716 RMS(Int)= 0.00702421 Iteration 14 RMS(Cart)= 0.00015412 RMS(Int)= 0.00692691 Iteration 15 RMS(Cart)= 0.00015118 RMS(Int)= 0.00683148 Iteration 16 RMS(Cart)= 0.00014836 RMS(Int)= 0.00673783 Iteration 17 RMS(Cart)= 0.00014564 RMS(Int)= 0.00664590 Iteration 18 RMS(Cart)= 0.00014302 RMS(Int)= 0.00655563 Iteration 19 RMS(Cart)= 0.00014050 RMS(Int)= 0.00646695 Iteration 20 RMS(Cart)= 0.00013807 RMS(Int)= 0.00637981 Iteration 21 RMS(Cart)= 0.00013573 RMS(Int)= 0.00629416 Iteration 22 RMS(Cart)= 0.00013348 RMS(Int)= 0.00620993 Iteration 23 RMS(Cart)= 0.00013254 RMS(Int)= 0.00612629 Iteration 24 RMS(Cart)= 0.00012919 RMS(Int)= 0.00604477 Iteration 25 RMS(Cart)= 0.00012835 RMS(Int)= 0.00596379 Iteration 26 RMS(Cart)= 0.00012639 RMS(Int)= 0.00588405 Iteration 27 RMS(Cart)= 0.00012447 RMS(Int)= 0.00580552 Iteration 28 RMS(Cart)= 0.00012262 RMS(Int)= 0.00572817 Iteration 29 RMS(Cart)= 0.00012083 RMS(Int)= 0.00565194 Iteration 30 RMS(Cart)= 0.00011911 RMS(Int)= 0.00557680 Iteration 31 RMS(Cart)= 0.00011746 RMS(Int)= 0.00550270 Iteration 32 RMS(Cart)= 0.00011586 RMS(Int)= 0.00542962 Iteration 33 RMS(Cart)= 0.00011433 RMS(Int)= 0.00535751 Iteration 34 RMS(Cart)= 0.00011285 RMS(Int)= 0.00528633 Iteration 35 RMS(Cart)= 0.00011142 RMS(Int)= 0.00521606 Iteration 36 RMS(Cart)= 0.00011004 RMS(Int)= 0.00514666 Iteration 37 RMS(Cart)= 0.00010872 RMS(Int)= 0.00507809 Iteration 38 RMS(Cart)= 0.00010745 RMS(Int)= 0.00501034 Iteration 39 RMS(Cart)= 0.00010622 RMS(Int)= 0.00494335 Iteration 40 RMS(Cart)= 0.00010503 RMS(Int)= 0.00487712 Iteration 41 RMS(Cart)= 0.00010390 RMS(Int)= 0.00481161 Iteration 42 RMS(Cart)= 0.00010280 RMS(Int)= 0.00474679 Iteration 43 RMS(Cart)= 0.00010175 RMS(Int)= 0.00468263 Iteration 44 RMS(Cart)= 0.00010073 RMS(Int)= 0.00461912 Iteration 45 RMS(Cart)= 0.00009976 RMS(Int)= 0.00455623 Iteration 46 RMS(Cart)= 0.00009882 RMS(Int)= 0.00449392 Iteration 47 RMS(Cart)= 0.00009792 RMS(Int)= 0.00443219 Iteration 48 RMS(Cart)= 0.00009706 RMS(Int)= 0.00437100 Iteration 49 RMS(Cart)= 0.00009526 RMS(Int)= 0.00431095 Iteration 50 RMS(Cart)= 0.00009542 RMS(Int)= 0.00425080 Iteration 51 RMS(Cart)= 0.00009369 RMS(Int)= 0.00419174 Iteration 52 RMS(Cart)= 0.00009296 RMS(Int)= 0.00413315 Iteration 53 RMS(Cart)= 0.00009225 RMS(Int)= 0.00407500 Iteration 54 RMS(Cart)= 0.00009158 RMS(Int)= 0.00401727 Iteration 55 RMS(Cart)= 0.00009093 RMS(Int)= 0.00395996 Iteration 56 RMS(Cart)= 0.00009031 RMS(Int)= 0.00390304 Iteration 57 RMS(Cart)= 0.00008972 RMS(Int)= 0.00384649 Iteration 58 RMS(Cart)= 0.00008915 RMS(Int)= 0.00379031 Iteration 59 RMS(Cart)= 0.00008861 RMS(Int)= 0.00373446 Iteration 60 RMS(Cart)= 0.00008809 RMS(Int)= 0.00367895 Iteration 61 RMS(Cart)= 0.00008760 RMS(Int)= 0.00362374 Iteration 62 RMS(Cart)= 0.00008713 RMS(Int)= 0.00356884 Iteration 63 RMS(Cart)= 0.00008668 RMS(Int)= 0.00351422 Iteration 64 RMS(Cart)= 0.00008625 RMS(Int)= 0.00345987 Iteration 65 RMS(Cart)= 0.00008585 RMS(Int)= 0.00340577 Iteration 66 RMS(Cart)= 0.00008546 RMS(Int)= 0.00335192 Iteration 67 RMS(Cart)= 0.00008510 RMS(Int)= 0.00329830 Iteration 68 RMS(Cart)= 0.00008476 RMS(Int)= 0.00324490 Iteration 69 RMS(Cart)= 0.00008443 RMS(Int)= 0.00319170 Iteration 70 RMS(Cart)= 0.00008413 RMS(Int)= 0.00313870 Iteration 71 RMS(Cart)= 0.00008384 RMS(Int)= 0.00308587 Iteration 72 RMS(Cart)= 0.00008357 RMS(Int)= 0.00303322 Iteration 73 RMS(Cart)= 0.00008332 RMS(Int)= 0.00298072 Iteration 74 RMS(Cart)= 0.00008309 RMS(Int)= 0.00292837 Iteration 75 RMS(Cart)= 0.00008288 RMS(Int)= 0.00287616 Iteration 76 RMS(Cart)= 0.00008268 RMS(Int)= 0.00282407 Iteration 77 RMS(Cart)= 0.00008250 RMS(Int)= 0.00277210 Iteration 78 RMS(Cart)= 0.00008234 RMS(Int)= 0.00272023 Iteration 79 RMS(Cart)= 0.00008219 RMS(Int)= 0.00266846 Iteration 80 RMS(Cart)= 0.00008206 RMS(Int)= 0.00261677 Iteration 81 RMS(Cart)= 0.00008194 RMS(Int)= 0.00256515 Iteration 82 RMS(Cart)= 0.00008184 RMS(Int)= 0.00251360 Iteration 83 RMS(Cart)= 0.00008176 RMS(Int)= 0.00246210 Iteration 84 RMS(Cart)= 0.00008169 RMS(Int)= 0.00241064 Iteration 85 RMS(Cart)= 0.00008163 RMS(Int)= 0.00235922 Iteration 86 RMS(Cart)= 0.00008160 RMS(Int)= 0.00230783 Iteration 87 RMS(Cart)= 0.00008157 RMS(Int)= 0.00225645 Iteration 88 RMS(Cart)= 0.00008156 RMS(Int)= 0.00220507 Iteration 89 RMS(Cart)= 0.00008157 RMS(Int)= 0.00215369 Iteration 90 RMS(Cart)= 0.00008160 RMS(Int)= 0.00210230 Iteration 91 RMS(Cart)= 0.00008164 RMS(Int)= 0.00205088 Iteration 92 RMS(Cart)= 0.00008169 RMS(Int)= 0.00199943 Iteration 93 RMS(Cart)= 0.00008177 RMS(Int)= 0.00194793 Iteration 94 RMS(Cart)= 0.00008186 RMS(Int)= 0.00189638 Iteration 95 RMS(Cart)= 0.00008196 RMS(Int)= 0.00184476 Iteration 96 RMS(Cart)= 0.00008209 RMS(Int)= 0.00179306 Iteration 97 RMS(Cart)= 0.00008223 RMS(Int)= 0.00174127 Iteration 98 RMS(Cart)= 0.00008240 RMS(Int)= 0.00168938 Iteration 99 RMS(Cart)= 0.00008258 RMS(Int)= 0.00163737 Iteration100 RMS(Cart)= 0.00008279 RMS(Int)= 0.00158524 New curvilinear step not converged. Iteration 1 RMS(Cart)= 0.00146437 RMS(Int)= 0.00835455 Iteration 2 RMS(Cart)= 0.00051590 RMS(Int)= 0.00802604 Iteration 3 RMS(Cart)= 0.00051053 RMS(Int)= 0.00770098 Iteration 4 RMS(Cart)= 0.00050592 RMS(Int)= 0.00737890 Iteration 5 RMS(Cart)= 0.00050217 RMS(Int)= 0.00705925 Iteration 6 RMS(Cart)= 0.00049925 RMS(Int)= 0.00674150 Iteration 7 RMS(Cart)= 0.00049715 RMS(Int)= 0.00642511 Iteration 8 RMS(Cart)= 0.00049585 RMS(Int)= 0.00610959 Iteration 9 RMS(Cart)= 0.00049535 RMS(Int)= 0.00579441 Iteration 10 RMS(Cart)= 0.00049566 RMS(Int)= 0.00547906 Iteration 11 RMS(Cart)= 0.00049680 RMS(Int)= 0.00516301 Iteration 12 RMS(Cart)= 0.00049881 RMS(Int)= 0.00484570 Iteration 13 RMS(Cart)= 0.00050176 RMS(Int)= 0.00452654 Iteration 14 RMS(Cart)= 0.00050575 RMS(Int)= 0.00420485 Iteration 15 RMS(Cart)= 0.00051092 RMS(Int)= 0.00387989 Iteration 16 RMS(Cart)= 0.00051746 RMS(Int)= 0.00355077 Iteration 17 RMS(Cart)= 0.00052568 RMS(Int)= 0.00321642 Iteration 18 RMS(Cart)= 0.00053603 RMS(Int)= 0.00287548 Iteration 19 RMS(Cart)= 0.00054917 RMS(Int)= 0.00252615 Iteration 20 RMS(Cart)= 0.00056618 RMS(Int)= 0.00216598 Iteration 21 RMS(Cart)= 0.00058884 RMS(Int)= 0.00179135 Iteration 22 RMS(Cart)= 0.00062069 RMS(Int)= 0.00139643 Iteration 23 RMS(Cart)= 0.00066821 RMS(Int)= 0.00097152 Iteration 24 RMS(Cart)= 0.00074172 RMS(Int)= 0.00050337 Iteration 25 RMS(Cart)= 0.00076045 RMS(Int)= 0.00009471 Iteration 26 RMS(Cart)= 0.00007470 RMS(Int)= 0.00001547 Iteration 27 RMS(Cart)= 0.00001527 RMS(Int)= 0.00001259 Iteration 28 RMS(Cart)= 0.00000000 RMS(Int)= 0.00001259 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02974 -0.00004 -0.00017 0.00002 -0.00017 2.02957 R2 2.02829 -0.00001 -0.00002 0.00002 -0.00001 2.02828 R3 8.10831 0.00001 -0.00441 0.00249 -0.00366 8.10464 R4 2.48531 -0.00003 0.00007 -0.00008 0.00005 2.48536 R5 2.02864 0.00004 0.00008 0.00000 0.00008 2.02872 R6 2.02874 0.00004 0.00010 -0.00001 0.00010 2.02884 R7 2.48913 0.00008 0.00008 0.00003 0.00009 2.48921 R8 2.02869 0.00004 0.00008 0.00001 0.00009 2.02878 R9 2.02868 0.00004 0.00008 0.00000 0.00008 2.02876 R10 8.13930 0.00000 -0.00397 0.00251 -0.00321 8.13608 R11 2.02964 -0.00001 -0.00002 -0.00002 -0.00002 2.02962 R12 2.02844 -0.00003 -0.00004 0.00000 -0.00004 2.02840 R13 2.48513 0.00009 0.00007 -0.00001 0.00007 2.48519 R14 2.02913 0.00001 0.00001 0.00000 0.00001 2.02914 R15 2.02912 0.00002 0.00004 0.00004 0.00005 2.02918 R16 2.02909 0.00002 0.00006 -0.00001 0.00005 2.02914 R17 2.02924 -0.00002 -0.00001 0.00001 -0.00001 2.02923 A1 2.02832 0.00001 0.00099 -0.00026 0.00088 2.02920 A2 2.02821 0.00001 0.00104 -0.00024 0.00099 2.02920 A3 2.12295 0.00008 0.00034 0.00017 0.00037 2.12332 A4 0.00581 0.00001 -0.00535 -0.00108 -0.00568 0.00013 A5 2.13191 -0.00009 -0.00133 0.00009 -0.00125 2.13066 A6 2.13200 -0.00009 -0.00129 0.00008 -0.00134 2.13067 A7 1.69701 0.00000 0.00188 -0.00006 0.00187 1.69888 A8 1.65293 0.00002 -0.00428 0.00090 -0.00401 1.64892 A9 1.37273 -0.00001 0.00249 -0.00075 0.00226 1.37500 A10 2.02997 -0.00001 -0.00004 -0.00003 -0.00005 2.02993 A11 2.12678 0.00001 0.00001 0.00007 0.00001 2.12679 A12 2.12643 0.00000 0.00004 -0.00004 0.00003 2.12647 A13 2.12677 -0.00002 -0.00008 -0.00016 -0.00010 2.12667 A14 2.12690 0.00000 0.00006 -0.00007 0.00005 2.12694 A15 1.35273 0.00006 0.00617 -0.00003 0.00617 1.35890 A16 2.02952 0.00002 0.00002 0.00023 0.00006 2.02958 A17 1.73567 -0.00004 -0.00467 -0.00080 -0.00492 1.73076 A18 1.63531 -0.00001 -0.00169 0.00108 -0.00136 1.63395 A19 2.00396 0.00004 -0.00125 0.00051 -0.00109 2.00287 A20 0.06886 -0.00002 0.00394 -0.00035 0.00384 0.07270 A21 2.15328 -0.00005 0.00064 -0.00036 0.00052 2.15380 A22 2.02819 0.00003 -0.00019 0.00031 -0.00011 2.02808 A23 2.12361 0.00001 0.00033 -0.00017 0.00028 2.12389 A24 2.13139 -0.00004 -0.00014 -0.00014 -0.00017 2.13122 A25 2.12916 0.00000 -0.00007 0.00002 -0.00006 2.12910 A26 2.12699 -0.00001 -0.00011 0.00005 -0.00009 2.12690 A27 2.02703 0.00001 0.00018 -0.00008 0.00015 2.02718 A28 2.12902 0.00001 0.00012 0.00001 0.00013 2.12915 A29 2.12715 -0.00002 -0.00024 0.00004 -0.00022 2.12693 A30 2.02701 0.00001 0.00011 -0.00005 0.00010 2.02711 D1 2.05531 0.00000 0.02207 -0.00069 0.02187 2.07717 D2 -2.18053 -0.00001 0.02154 -0.00056 0.02137 -2.15916 D3 -0.05901 -0.00001 0.02231 -0.00075 0.02208 -0.03693 D4 0.46385 0.00001 0.02005 -0.00058 0.01988 0.48374 D5 2.51120 0.00000 0.01952 -0.00045 0.01938 2.53059 D6 -1.65046 0.00000 0.02030 -0.00065 0.02009 -1.63037 D7 -1.09361 0.00001 0.02872 0.00056 0.02890 -1.06471 D8 0.95374 0.00000 0.02819 0.00068 0.02840 0.98214 D9 3.07526 0.00000 0.02897 0.00049 0.02911 3.10437 D10 -0.00051 0.00001 0.00040 -0.00004 0.00038 -0.00013 D11 3.14145 0.00001 0.00014 -0.00002 0.00013 3.14158 D12 -3.14125 -0.00001 -0.00029 -0.00008 -0.00031 -3.14156 D13 0.00071 -0.00001 -0.00054 -0.00006 -0.00057 0.00014 D14 -3.13438 0.00000 -0.00663 -0.00135 -0.00703 -3.14141 D15 0.00758 -0.00001 -0.00688 -0.00133 -0.00728 0.00030 D16 1.59629 -0.00001 0.00359 -0.00077 0.00336 1.59965 D17 -1.54504 0.00000 0.00367 -0.00040 0.00354 -1.54150 D18 -3.05583 -0.00002 0.00179 -0.00171 0.00128 -3.05455 D19 -0.00096 0.00000 -0.00019 -0.00022 -0.00026 -0.00122 D20 3.14089 0.00001 -0.00012 0.00014 -0.00008 3.14082 D21 1.63011 -0.00001 -0.00199 -0.00116 -0.00234 1.62777 D22 3.14096 0.00000 0.00001 -0.00015 -0.00003 3.14093 D23 -0.00037 0.00002 0.00009 0.00022 0.00015 -0.00022 D24 -1.51115 -0.00001 -0.00178 -0.00109 -0.00211 -1.51326 D25 0.53193 0.00001 0.01385 0.00050 0.01400 0.54593 D26 -1.41361 0.00001 0.01807 0.00174 0.01860 -1.39501 D27 -2.68203 0.00000 0.00956 0.00025 0.00964 -2.67240 D28 2.63923 -0.00001 0.01492 0.00046 0.01504 2.65427 D29 0.69369 0.00000 0.01915 0.00170 0.01964 0.71333 D30 -0.57473 -0.00001 0.01063 0.00021 0.01068 -0.56406 D31 -1.59452 0.00000 0.01378 0.00081 0.01403 -1.58049 D32 2.74313 0.00001 0.01800 0.00205 0.01863 2.76176 D33 1.47471 0.00000 0.00948 0.00056 0.00966 1.48437 D34 -3.06437 0.00000 0.00468 0.00001 0.00469 -3.05969 D35 0.07739 -0.00001 0.00465 -0.00019 0.00460 0.08199 D36 0.00003 0.00000 0.00004 -0.00023 -0.00003 0.00000 D37 -3.14139 -0.00001 0.00001 -0.00043 -0.00012 -3.14151 D38 3.14118 0.00002 0.00002 0.00038 0.00013 3.14131 D39 -0.00024 0.00001 -0.00001 0.00018 0.00004 -0.00020 Item Value Threshold Converged? Maximum Force 0.000091 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.055576 0.001800 NO RMS Displacement 0.014660 0.001200 NO Predicted change in Energy=-6.751015D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.358500 -2.169425 -1.261753 2 1 0 -2.918484 -1.884705 -2.132862 3 1 0 -2.216934 -1.408256 -0.518381 4 6 0 -1.792360 0.872230 1.708359 5 1 0 -2.295549 0.372331 2.514221 6 1 0 -0.721196 0.800352 1.698776 7 6 0 -2.452443 1.537568 0.782766 8 1 0 -3.523605 1.609063 0.791838 9 1 0 -1.949344 2.038114 -0.022782 10 6 0 -1.534744 4.626923 3.637663 11 1 0 -0.615179 4.484847 4.174086 12 1 0 -1.822458 3.835273 2.972336 13 6 0 -2.263541 5.710848 3.790871 14 1 0 -1.973978 6.501513 4.457200 15 6 0 -1.875073 -3.384137 -1.118506 16 1 0 -2.017517 -4.144569 -1.863120 17 1 0 -3.183337 5.855730 3.256065 18 1 0 -1.314748 -3.672377 -0.248993 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074002 0.000000 3 H 1.073322 1.823657 0.000000 4 C 4.288793 4.860435 3.215471 0.000000 5 H 4.552194 5.203618 3.517577 1.073551 0.000000 6 H 4.501674 5.169048 3.468569 1.073616 1.823936 7 C 4.234463 4.519959 3.228982 1.317235 2.092924 8 H 4.455522 4.596352 3.539531 2.092879 2.450353 9 H 4.405206 4.558528 3.492090 2.093031 3.054680 10 C 8.418622 8.809938 7.359448 4.229220 4.465703 11 H 8.767374 9.254945 7.701528 4.529521 4.742529 12 H 7.366902 7.744835 6.311523 3.221516 3.525004 13 C 9.361449 9.654636 8.321867 5.288770 5.489137 14 H 10.394202 10.707458 9.347720 6.267211 6.437813 15 C 1.315198 2.089478 2.093113 5.110252 5.242572 16 H 2.092631 2.447751 3.055404 6.162340 6.296094 17 H 9.246305 9.435307 8.242929 5.400508 5.604120 18 H 2.091402 3.052327 2.452091 4.971196 4.995696 6 7 8 9 10 6 H 0.000000 7 C 2.092792 0.000000 8 H 3.054513 1.073583 0.000000 9 H 2.450339 1.073575 1.823729 0.000000 10 C 4.366211 4.305430 4.600193 4.502520 0.000000 11 H 4.440034 4.854178 5.307417 5.037876 1.074027 12 H 3.470660 3.235823 3.550280 3.495227 1.073382 13 C 5.555957 5.147878 5.235132 5.303927 1.315108 14 H 6.456129 6.194445 6.306528 6.323984 2.092523 15 C 5.174791 5.307671 5.594561 5.532353 9.322771 16 H 6.230553 6.283036 6.513169 6.451128 10.364881 17 H 5.834736 5.029706 4.921624 5.181484 2.091278 18 H 4.914408 5.431611 5.818589 5.750094 9.166945 11 12 13 14 15 11 H 0.000000 12 H 1.823094 0.000000 13 C 2.089744 2.093403 0.000000 14 H 2.448148 3.055587 1.073774 0.000000 15 C 9.566597 8.298051 10.342710 11.350082 0.000000 16 H 10.624557 9.332607 11.364743 12.380928 1.073777 17 H 3.052461 2.452497 1.073794 1.822721 10.306482 18 H 9.305553 8.185324 10.259903 11.229018 1.073825 16 17 18 16 H 0.000000 17 H 11.294741 0.000000 18 H 1.822706 10.322881 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0901449 0.4047136 0.3956575 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.3379487010 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805689882 A.U. after 9 cycles Convg = 0.7943D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000150725 -0.000226499 0.000080512 2 1 -0.000010640 0.000046731 0.000025982 3 1 -0.000170927 0.000180172 -0.000147550 4 6 0.000022978 -0.000034086 0.000035549 5 1 0.000008709 -0.000021127 0.000000741 6 1 0.000004037 0.000009341 0.000017001 7 6 -0.000029770 0.000064291 -0.000051041 8 1 -0.000006490 0.000004005 0.000025264 9 1 0.000017174 -0.000012990 -0.000002613 10 6 -0.000040854 -0.000041202 -0.000067937 11 1 -0.000011853 0.000052559 0.000019485 12 1 0.000109285 -0.000082850 0.000065578 13 6 -0.000028344 0.000030419 -0.000003604 14 1 -0.000002737 0.000005992 -0.000003449 15 6 -0.000006215 0.000023022 0.000017849 16 1 0.000002863 -0.000003287 0.000001352 17 1 0.000003934 0.000000012 0.000004799 18 1 -0.000011876 0.000005495 -0.000017919 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226499 RMS 0.000063420 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050449 RMS 0.000015866 Search for a local minimum. Step number 61 out of a maximum of 96 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 54 55 56 57 58 59 60 61 DE= -8.24D-07 DEPred=-6.75D-07 R= 1.22D+00 Trust test= 1.22D+00 RLast= 8.62D-02 DXMaxT set to 3.00D+00 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00005 0.00088 0.00099 0.00219 0.00289 Eigenvalues --- 0.00355 0.01093 0.01339 0.02095 0.02530 Eigenvalues --- 0.02645 0.02768 0.02998 0.03150 0.03682 Eigenvalues --- 0.03963 0.05413 0.06158 0.07025 0.07269 Eigenvalues --- 0.08182 0.08341 0.08907 0.09908 0.13248 Eigenvalues --- 0.13806 0.15813 0.16064 0.16359 0.17693 Eigenvalues --- 0.18447 0.19810 0.28434 0.36796 0.37112 Eigenvalues --- 0.37227 0.37231 0.37237 0.37250 0.37512 Eigenvalues --- 0.38071 0.39254 0.41289 0.49910 0.59556 Eigenvalues --- 0.72765 0.78260 0.84087 Eigenvalue 1 is 4.72D-05 Eigenvector: D1 D3 D2 D7 D9 1 0.29627 0.29410 0.28365 0.26802 0.26584 D8 D4 D6 D5 D28 1 0.25540 0.24582 0.24365 0.23321 0.20245 En-DIIS/RFO-DIIS IScMMF= 0 using points: 61 60 59 58 57 RFO step: Lambda=-5.15354462D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.97408 -2.76606 1.18389 -0.37555 -0.01636 New curvilinear step failed, DQL= 5.44D+00 SP=-1.83D-01. New curvilinear step failed, DQL= 5.44D+00 SP=-1.96D-01. New curvilinear step failed, DQL= 5.44D+00 SP=-2.09D-01. New curvilinear step failed, DQL= 5.44D+00 SP=-2.23D-01. New curvilinear step failed, DQL= 5.44D+00 SP=-2.37D-01. New curvilinear step failed, DQL= 5.44D+00 SP=-2.51D-01. New curvilinear step failed, DQL= 5.44D+00 SP=-2.66D-01. New curvilinear step failed, DQL= 5.44D+00 SP=-2.82D-01. New curvilinear step failed, DQL= 5.44D+00 SP=-2.97D-01. New curvilinear step failed, DQL= 5.44D+00 SP=-3.13D-01. OIter 1 Iteration 1 Try 1 RMS(Cart)= 0.00505918 RMS(Int)= 0.58714048 OIter 1 Iteration 2 Try 1 RMS(Cart)= 0.00046546 RMS(Int)= 0.56675108 OIter 1 Iteration 3 Try 1 RMS(Cart)= 0.00036212 RMS(Int)= 0.58587287 OIter 1 Iteration 4 Try 1 RMS(Cart)= 0.00029227 RMS(Int)= 0.57514785 OIter 1 Iteration 5 Try 1 RMS(Cart)= 0.00024925 RMS(Int)= 0.58620482 OIter 1 Iteration 6 Try 1 RMS(Cart)= 0.00021179 RMS(Int)= 0.57705140 OIter 1 Iteration 7 Try 1 RMS(Cart)= 0.00019334 RMS(Int)= 0.58714538 OIter 1 Iteration 8 Try 1 RMS(Cart)= 0.00018127 RMS(Int)= 0.57706016 OIter 1 Iteration 9 Try 1 RMS(Cart)= 0.00016741 RMS(Int)= 0.58622525 OIter 1 Iteration 10 Try 1 RMS(Cart)= 0.00016404 RMS(Int)= 0.57846249 OIter 1 Iteration 11 Try 1 RMS(Cart)= 0.00016124 RMS(Int)= 0.58717931 OIter 1 Iteration 12 Try 1 RMS(Cart)= 0.00016153 RMS(Int)= 0.57775363 Old curvilinear step not converged, using linear step TrRot= 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02957 0.00000 -0.00003 0.00001 -0.00001 2.02956 R2 2.02828 0.00000 0.00002 0.00000 0.00003 2.02832 R3 8.10464 0.00002 0.00114 0.00064 0.00178 8.10642 R4 2.48536 -0.00003 -0.00002 0.00002 0.00005 2.48541 R5 2.02872 0.00001 0.00002 0.00001 0.00003 2.02875 R6 2.02884 0.00000 0.00003 0.00001 0.00004 2.02888 R7 2.48921 0.00001 0.00003 0.00000 0.00003 2.48924 R8 2.02878 0.00001 0.00003 0.00000 0.00003 2.02881 R9 2.02876 0.00000 0.00003 0.00000 0.00003 2.02879 R10 8.13608 -0.00001 0.00121 0.00062 0.00183 8.13792 R11 2.02962 -0.00001 -0.00001 -0.00002 0.00000 2.02961 R12 2.02840 -0.00001 -0.00001 -0.00001 -0.00001 2.02839 R13 2.48519 0.00004 0.00002 -0.00004 0.00000 2.48520 R14 2.02914 0.00000 0.00000 0.00000 0.00000 2.02914 R15 2.02918 -0.00001 0.00003 0.00001 0.00006 2.02924 R16 2.02914 0.00000 0.00001 0.00000 0.00002 2.02916 R17 2.02923 -0.00002 0.00000 0.00000 0.00001 2.02925 A1 2.02920 -0.00004 -0.00001 -0.00013 -0.00009 2.02911 A2 2.02920 -0.00004 0.00013 -0.00012 -0.00003 2.02917 A3 2.12332 0.00003 0.00019 0.00011 0.00033 2.12365 A4 0.00013 0.00002 -0.00181 -0.00055 0.00209 0.00222 A5 2.13066 0.00001 -0.00018 0.00002 -0.00023 2.13043 A6 2.13067 0.00001 -0.00041 0.00001 -0.00030 2.13037 A7 1.69888 -0.00001 0.00036 -0.00006 0.00030 1.69917 A8 1.64892 0.00002 -0.00041 0.00070 0.00028 1.64920 A9 1.37500 -0.00001 0.00014 -0.00060 -0.00046 1.37453 A10 2.02993 -0.00001 -0.00004 -0.00005 -0.00010 2.02983 A11 2.12679 0.00001 0.00002 0.00007 0.00011 2.12690 A12 2.12647 0.00000 0.00002 -0.00002 -0.00001 2.12646 A13 2.12667 -0.00001 -0.00007 -0.00010 -0.00021 2.12645 A14 2.12694 0.00000 0.00000 -0.00001 -0.00001 2.12693 A15 1.35890 0.00003 0.00114 -0.00009 0.00104 1.35994 A16 2.02958 0.00001 0.00006 0.00011 0.00023 2.02980 A17 1.73076 -0.00003 -0.00112 -0.00060 -0.00170 1.72906 A18 1.63395 0.00000 0.00009 0.00068 0.00078 1.63472 A19 2.00287 0.00005 0.00026 0.00045 0.00068 2.00355 A20 0.07270 -0.00002 0.00005 -0.00026 -0.00021 0.07249 A21 2.15380 -0.00003 -0.00030 -0.00034 -0.00059 2.15321 A22 2.02808 0.00004 0.00012 0.00019 0.00034 2.02842 A23 2.12389 -0.00002 -0.00001 -0.00010 -0.00010 2.12379 A24 2.13122 -0.00002 -0.00011 -0.00009 -0.00025 2.13098 A25 2.12910 0.00001 0.00000 0.00000 0.00000 2.12910 A26 2.12690 0.00000 -0.00001 -0.00002 -0.00002 2.12688 A27 2.02718 -0.00001 0.00001 0.00002 0.00003 2.02721 A28 2.12915 0.00001 0.00005 -0.00001 0.00005 2.12919 A29 2.12693 0.00000 -0.00005 -0.00001 -0.00005 2.12688 A30 2.02711 0.00000 0.00000 0.00002 0.00000 2.02711 D1 2.07717 0.00000 0.00420 0.00016 0.00435 2.08152 D2 -2.15916 0.00000 0.00411 0.00023 0.00434 -2.15482 D3 -0.03693 0.00000 0.00418 0.00010 0.00429 -0.03264 D4 0.48374 0.00000 0.00373 -0.00119 -3.14110 -2.65736 D5 2.53059 0.00000 0.00364 -0.00112 -3.14110 -0.61051 D6 -1.63037 0.00000 0.00371 -0.00125 -3.14115 1.51167 D7 -1.06471 0.00000 0.00643 0.00079 0.00720 -1.05751 D8 0.98214 0.00000 0.00635 0.00085 0.00720 0.98934 D9 3.10437 0.00000 0.00641 0.00073 0.00715 3.11152 D10 -0.00013 0.00001 0.00012 0.00000 0.00012 0.00000 D11 3.14158 0.00001 0.00005 -0.00001 0.00004 -3.14156 D12 -3.14156 -0.00001 -0.00011 -0.00001 -0.00011 3.14151 D13 0.00014 -0.00001 -0.00018 -0.00002 -0.00020 -0.00005 D14 -3.14141 0.00001 -0.00222 -0.00066 -0.00289 3.13889 D15 0.00030 0.00001 -0.00229 -0.00067 -0.00297 -0.00267 D16 1.59965 -0.00001 0.00031 -0.00047 -0.00016 1.59949 D17 -1.54150 -0.00001 0.00054 -0.00046 0.00008 -1.54142 D18 -3.05455 -0.00002 -0.00029 -0.00123 -0.00152 -3.05606 D19 -0.00122 0.00001 -0.00019 -0.00002 -0.00021 -0.00143 D20 3.14082 0.00001 0.00004 0.00000 0.00004 3.14085 D21 1.62777 0.00000 -0.00079 -0.00077 -0.00156 1.62621 D22 3.14093 0.00001 -0.00010 -0.00001 -0.00011 3.14082 D23 -0.00022 0.00001 0.00013 0.00000 0.00014 -0.00008 D24 -1.51326 -0.00001 -0.00070 -0.00076 -0.00146 -1.51473 D25 0.54593 0.00000 0.00341 0.00031 0.00371 0.54964 D26 -1.39501 0.00001 0.00475 0.00289 0.00766 -1.38735 D27 -2.67240 0.00000 0.00297 0.00064 0.00360 -2.66880 D28 2.65427 -0.00001 0.00348 0.00030 0.00381 2.65808 D29 0.71333 0.00000 0.00482 0.00288 0.00776 0.72109 D30 -0.56406 0.00000 0.00304 0.00063 0.00370 -0.56035 D31 -1.58049 0.00000 0.00351 0.00046 0.00395 -1.57654 D32 2.76176 0.00001 0.00485 0.00304 0.00790 2.76966 D33 1.48437 0.00001 0.00307 0.00080 0.00384 1.48821 D34 -3.05969 -0.00001 0.00036 -0.00032 0.00003 -3.05966 D35 0.08199 -0.00001 0.00025 -0.00034 -0.00009 0.08189 D36 0.00000 0.00000 -0.00012 0.00006 -0.00006 -0.00005 D37 -3.14151 0.00000 -0.00023 0.00005 -0.00018 3.14150 D38 3.14131 0.00002 0.00024 -0.00007 0.00018 3.14149 D39 -0.00020 0.00002 0.00013 -0.00009 0.00005 -0.00014 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.016479 0.001800 NO RMS Displacement 0.005059 0.001200 NO Predicted change in Energy=-9.173722D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357381 -2.168973 -1.263752 2 1 0 -2.914593 -1.882555 -2.136077 3 1 0 -2.212758 -1.407363 -0.521398 4 6 0 -1.787324 0.872074 1.707594 5 1 0 -2.289813 0.372259 2.513964 6 1 0 -0.716155 0.800102 1.697150 7 6 0 -2.448091 1.537475 0.782510 8 1 0 -3.519266 1.608861 0.792568 9 1 0 -1.945573 2.037868 -0.023515 10 6 0 -1.535009 4.629308 3.637670 11 1 0 -0.613669 4.491103 4.172049 12 1 0 -1.820963 3.836825 2.972586 13 6 0 -2.268048 5.710103 3.792754 14 1 0 -1.980371 6.501817 4.458654 15 6 0 -1.880810 -3.386056 -1.117466 16 1 0 -2.026238 -4.147146 -1.860843 17 1 0 -3.189586 5.851259 3.259889 18 1 0 -1.323344 -3.675639 -0.246555 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073998 0.000000 3 H 1.073338 1.823614 0.000000 4 C 4.289735 4.861329 3.216401 0.000000 5 H 4.553412 5.205518 3.519434 1.073566 0.000000 6 H 4.502884 5.169468 3.469103 1.073635 1.823907 7 C 4.234757 4.520219 3.229183 1.317251 2.093015 8 H 4.455385 4.597018 3.539926 2.092786 2.450295 9 H 4.405143 4.557591 3.491259 2.093049 3.054760 10 C 8.421214 8.811569 7.361968 4.231508 4.467092 11 H 8.771834 9.257981 7.705675 4.533031 4.745901 12 H 7.369119 7.746339 6.313710 3.223520 3.526098 13 C 9.362482 9.654921 8.323057 5.290133 5.488930 14 H 10.395704 10.707985 9.349334 6.268940 6.438094 15 C 1.315223 2.089687 2.093016 5.110908 5.242090 16 H 2.092688 2.448122 3.055375 6.163067 6.295510 17 H 9.245540 9.434190 8.242567 5.400763 5.602271 18 H 2.091403 3.052461 2.451872 4.971486 4.993997 6 7 8 9 10 6 H 0.000000 7 C 2.092818 0.000000 8 H 3.054471 1.073599 0.000000 9 H 2.450352 1.073589 1.823883 0.000000 10 C 4.370236 4.306400 4.599454 4.504264 0.000000 11 H 4.445123 4.855718 5.307609 5.039354 1.074025 12 H 3.474050 3.236778 3.549724 3.496912 1.073375 13 C 5.559500 5.148282 5.233245 5.305960 1.315110 14 H 6.460163 6.194957 6.304713 6.325970 2.092523 15 C 5.177104 5.307813 5.593028 5.533523 9.326144 16 H 6.233049 6.283327 6.511631 6.452649 10.368274 17 H 5.837312 5.029509 4.918771 5.183653 2.091294 18 H 4.917207 5.431444 5.816167 5.751616 9.170831 11 12 13 14 15 11 H 0.000000 12 H 1.823280 0.000000 13 C 2.089688 2.093258 0.000000 14 H 2.448058 3.055486 1.073775 0.000000 15 C 9.572578 8.300730 10.344096 11.352228 0.000000 16 H 10.630639 9.335308 11.366046 12.382996 1.073786 17 H 3.052444 2.452268 1.073827 1.822763 10.305442 18 H 9.312538 8.188260 10.261609 11.231709 1.073831 16 17 18 16 H 0.000000 17 H 11.293511 0.000000 18 H 1.822720 10.321812 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0934618 0.4045353 0.3955081 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.3220834487 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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=5585361. SCF Done: E(RHF) = -232.805690228 A.U. after 9 cycles Convg = 0.2624D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165785 -0.000232873 0.000139741 2 1 -0.000001393 0.000018819 0.000014369 3 1 -0.000176452 0.000183959 -0.000155744 4 6 0.000051938 -0.000018897 0.000036466 5 1 0.000001535 -0.000014195 -0.000017770 6 1 -0.000006615 0.000012244 0.000014793 7 6 -0.000033928 0.000018622 -0.000021743 8 1 0.000007051 0.000025722 0.000004737 9 1 -0.000001492 -0.000010085 0.000008452 10 6 -0.000060537 -0.000001032 -0.000082084 11 1 -0.000016029 0.000025039 0.000010931 12 1 0.000135687 -0.000111222 0.000076536 13 6 -0.000043273 0.000044341 -0.000014049 14 1 -0.000008414 0.000005441 -0.000001269 15 6 -0.000020199 0.000046397 -0.000019022 16 1 0.000002028 0.000002716 0.000005384 17 1 0.000022160 -0.000002041 0.000022104 18 1 -0.000017849 0.000007045 -0.000021834 ------------------------------------------------------------------- Cartesian Forces: Max 0.000232873 RMS 0.000068881 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068965 RMS 0.000015918 Search for a local minimum. Step number 62 out of a maximum of 96 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 61 62 DE= -3.46D-07 DEPred=-9.17D-02 R= 3.78D-06 Trust test= 3.78D-06 RLast= 5.44D+00 DXMaxT set to 1.50D+00 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 ITU= 1 0 Eigenvalues --- 0.00000 0.00006 0.00093 0.00219 0.00317 Eigenvalues --- 0.00522 0.00701 0.01514 0.01582 0.02262 Eigenvalues --- 0.02531 0.02733 0.02884 0.03060 0.03555 Eigenvalues --- 0.03960 0.04077 0.06038 0.06215 0.07127 Eigenvalues --- 0.08162 0.08325 0.08775 0.08990 0.13210 Eigenvalues --- 0.13738 0.15909 0.16027 0.16343 0.17585 Eigenvalues --- 0.18363 0.19726 0.28436 0.36788 0.37108 Eigenvalues --- 0.37225 0.37231 0.37235 0.37250 0.37510 Eigenvalues --- 0.38035 0.39076 0.41267 0.48605 0.59551 Eigenvalues --- 0.71469 0.75161 0.84038 Eigenvalue 1 is -2.32D-08 should be greater than 0.000000 Eigenvector: D6 D4 D5 D29 D32 1 0.57737 0.57733 0.57729 -0.00257 -0.00253 R3 D26 R10 D8 D7 1 0.00239 -0.00238 0.00225 -0.00213 -0.00208 Eigenvalue 2 is 6.15D-05 Eigenvector: D1 D3 D7 D9 D2 1 0.31579 0.31466 0.31409 0.31296 0.30427 D8 D29 D26 D32 D28 1 0.30258 0.23063 0.22232 0.21537 0.21526 Use linear search instead of GDIIS. RFO step: Lambda=-1.00008941D-04 EMin=-1.00000000D-04 Mixed 1 eigenvectors in step. Raw Step.Grad= 4.84D-07. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -8.55D-08. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.00081243 RMS(Int)= 0.02845445 Iteration 2 RMS(Cart)= 0.00034809 RMS(Int)= 0.00004221 Iteration 3 RMS(Cart)= 0.00008861 RMS(Int)= 0.00001726 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001725 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02956 -0.00001 0.00000 0.00000 0.00000 2.02956 R2 2.02832 0.00000 0.00000 -0.00001 -0.00001 2.02831 R3 8.10642 0.00001 0.00000 -0.00143 -0.00143 8.10499 R4 2.48541 -0.00007 0.00000 0.00006 0.00006 2.48547 R5 2.02875 -0.00001 0.00000 0.00001 0.00001 2.02876 R6 2.02888 -0.00001 0.00000 0.00002 0.00002 2.02889 R7 2.48924 -0.00001 0.00000 0.00002 0.00002 2.48926 R8 2.02881 -0.00001 0.00000 0.00001 0.00001 2.02882 R9 2.02879 -0.00001 0.00000 0.00002 0.00002 2.02881 R10 8.13792 -0.00001 0.00000 -0.00135 -0.00135 8.13656 R11 2.02961 -0.00001 0.00000 0.00001 0.00001 2.02963 R12 2.02839 0.00000 0.00000 -0.00001 -0.00001 2.02838 R13 2.48520 0.00006 0.00000 0.00000 0.00000 2.48519 R14 2.02914 0.00000 0.00000 0.00000 0.00000 2.02914 R15 2.02924 -0.00003 0.00000 -0.00005 -0.00005 2.02919 R16 2.02916 -0.00001 0.00000 0.00000 0.00000 2.02917 R17 2.02925 -0.00003 0.00000 -0.00004 -0.00004 2.02921 A1 2.02911 -0.00003 0.00000 -0.00042 -0.00035 2.02875 A2 2.02917 -0.00003 0.00000 0.00034 0.00027 2.02944 A3 2.12365 -0.00001 0.00000 0.00005 0.00005 2.12370 A4 0.00222 -0.00002 0.00000 -0.00043 -0.00034 0.00188 A5 2.13043 0.00003 0.00000 0.00037 0.00030 2.13073 A6 2.13037 0.00003 0.00000 -0.00039 -0.00033 2.13004 A7 1.69917 -0.00001 0.00000 0.00033 0.00033 1.69951 A8 1.64920 0.00002 0.00000 0.00004 0.00004 1.64924 A9 1.37453 -0.00001 0.00000 -0.00043 -0.00043 1.37411 A10 2.02983 0.00000 0.00000 -0.00003 -0.00003 2.02979 A11 2.12690 0.00000 0.00000 0.00009 0.00009 2.12699 A12 2.12646 0.00000 0.00000 -0.00005 -0.00005 2.12641 A13 2.12645 0.00000 0.00000 0.00006 0.00006 2.12652 A14 2.12693 0.00000 0.00000 -0.00003 -0.00003 2.12689 A15 1.35994 0.00002 0.00000 -0.00001 -0.00001 1.35992 A16 2.02980 0.00000 0.00000 -0.00003 -0.00003 2.02977 A17 1.72906 -0.00003 0.00000 -0.00031 -0.00031 1.72874 A18 1.63472 0.00000 0.00000 0.00025 0.00025 1.63497 A19 2.00355 0.00003 0.00000 -0.00011 -0.00011 2.00344 A20 0.07249 -0.00002 0.00000 0.00006 0.00006 0.07256 A21 2.15321 -0.00001 0.00000 0.00004 0.00004 2.15325 A22 2.02842 0.00002 0.00000 -0.00017 -0.00017 2.02825 A23 2.12379 -0.00001 0.00000 0.00007 0.00007 2.12386 A24 2.13098 0.00000 0.00000 0.00010 0.00010 2.13108 A25 2.12910 0.00001 0.00000 -0.00002 -0.00002 2.12908 A26 2.12688 0.00000 0.00000 -0.00006 -0.00006 2.12682 A27 2.02721 -0.00001 0.00000 0.00008 0.00008 2.02728 A28 2.12919 0.00000 0.00000 0.00001 0.00001 2.12920 A29 2.12688 0.00000 0.00000 -0.00004 -0.00004 2.12684 A30 2.02711 0.00000 0.00000 0.00003 0.00003 2.02714 D1 2.08152 0.00000 0.00000 0.00121 0.00121 2.08273 D2 -2.15482 0.00000 0.00000 0.00124 0.00124 -2.15358 D3 -0.03264 0.00000 0.00000 0.00119 0.00119 -0.03145 D4 -2.65736 0.00000 0.00000 -0.34640 -0.34640 -3.00376 D5 -0.61051 0.00000 0.00000 -0.34637 -0.34637 -0.95689 D6 1.51167 0.00000 0.00000 -0.34642 -0.34642 1.16524 D7 -1.05751 0.00000 0.00000 0.00125 0.00125 -1.05626 D8 0.98934 0.00000 0.00000 0.00128 0.00127 0.99061 D9 3.11152 0.00000 0.00000 0.00123 0.00123 3.11274 D10 0.00000 0.00000 0.00000 0.00019 0.00020 0.00020 D11 -3.14156 0.00001 0.00000 0.00012 0.00012 -3.14144 D12 3.14151 -0.00001 0.00000 -0.00038 -0.00039 3.14112 D13 -0.00005 -0.00001 0.00000 -0.00045 -0.00047 -0.00052 D14 3.13889 0.00001 0.00000 0.00015 0.00016 3.13905 D15 -0.00267 0.00001 0.00000 0.00008 0.00009 -0.00258 D16 1.59949 -0.00001 0.00000 0.00016 0.00016 1.59965 D17 -1.54142 -0.00001 0.00000 0.00007 0.00007 -1.54135 D18 -3.05606 -0.00002 0.00000 -0.00023 -0.00023 -3.05630 D19 -0.00143 0.00002 0.00000 0.00004 0.00004 -0.00139 D20 3.14085 0.00001 0.00000 -0.00005 -0.00005 3.14080 D21 1.62621 0.00000 0.00000 -0.00035 -0.00035 1.62586 D22 3.14082 0.00001 0.00000 -0.00004 -0.00004 3.14078 D23 -0.00008 0.00001 0.00000 -0.00014 -0.00014 -0.00021 D24 -1.51473 -0.00001 0.00000 -0.00044 -0.00044 -1.51516 D25 0.54964 -0.00001 0.00000 0.00032 0.00032 0.54996 D26 -1.38735 0.00001 0.00000 0.00143 0.00143 -1.38592 D27 -2.66880 0.00000 0.00000 0.00029 0.00029 -2.66851 D28 2.65808 0.00000 0.00000 0.00044 0.00044 2.65852 D29 0.72109 0.00001 0.00000 0.00154 0.00154 0.72264 D30 -0.56035 0.00001 0.00000 0.00040 0.00040 -0.55996 D31 -1.57654 0.00000 0.00000 0.00041 0.00041 -1.57613 D32 2.76966 0.00001 0.00000 0.00152 0.00152 2.77118 D33 1.48821 0.00000 0.00000 0.00037 0.00037 1.48858 D34 -3.05966 -0.00001 0.00000 0.00014 0.00014 -3.05952 D35 0.08189 -0.00001 0.00000 0.00003 0.00003 0.08193 D36 -0.00005 0.00000 0.00000 0.00009 0.00009 0.00004 D37 3.14150 0.00000 0.00000 -0.00002 -0.00002 3.14148 D38 3.14149 0.00001 0.00000 0.00003 0.00003 3.14153 D39 -0.00014 0.00002 0.00000 -0.00007 -0.00007 -0.00022 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.003191 0.001800 NO RMS Displacement 0.001046 0.001200 YES Predicted change in Energy=-4.934236D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357234 -2.167909 -1.263644 2 1 0 -2.913695 -1.881246 -2.136370 3 1 0 -2.213146 -1.406164 -0.521329 4 6 0 -1.786330 0.871967 1.707642 5 1 0 -2.288504 0.372260 2.514285 6 1 0 -0.715152 0.800043 1.696861 7 6 0 -2.447383 1.537115 0.782566 8 1 0 -3.518564 1.608490 0.792836 9 1 0 -1.945065 2.037401 -0.023661 10 6 0 -1.535239 4.628821 3.637083 11 1 0 -0.613638 4.490985 4.171120 12 1 0 -1.820968 3.836141 2.972146 13 6 0 -2.268750 5.709254 3.792440 14 1 0 -1.981176 6.501119 4.458205 15 6 0 -1.881630 -3.385332 -1.116759 16 1 0 -2.026986 -4.146455 -1.860121 17 1 0 -3.190500 5.849926 3.259861 18 1 0 -1.325032 -3.675095 -0.245376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073999 0.000000 3 H 1.073335 1.823411 0.000000 4 C 4.288976 4.860819 3.215644 0.000000 5 H 4.553013 5.205549 3.519009 1.073573 0.000000 6 H 4.502195 5.168806 3.468674 1.073644 1.823901 7 C 4.233474 4.519162 3.227678 1.317262 2.093079 8 H 4.454097 4.596125 3.538260 2.092838 2.450449 9 H 4.403643 4.556049 3.489654 2.093046 3.054802 10 C 8.419522 8.809874 7.360231 4.230809 4.466139 11 H 8.770272 9.256351 7.704147 4.532243 4.744912 12 H 7.367368 7.744643 6.311888 3.222809 3.525153 13 C 9.360636 9.653105 8.321110 5.289467 5.487949 14 H 10.393893 10.706169 9.347443 6.268246 6.437095 15 C 1.315254 2.089746 2.093214 5.109885 5.241138 16 H 2.092724 2.448211 3.055522 6.162095 6.294649 17 H 9.243490 9.432230 8.240356 5.400107 5.601278 18 H 2.091392 3.052474 2.452130 4.970196 4.992502 6 7 8 9 10 6 H 0.000000 7 C 2.092805 0.000000 8 H 3.054499 1.073605 0.000000 9 H 2.450293 1.073597 1.823878 0.000000 10 C 4.369960 4.305685 4.598448 4.503828 0.000000 11 H 4.444696 4.854923 5.306617 5.038747 1.074032 12 H 3.473769 3.236074 3.548754 3.496530 1.073371 13 C 5.559269 5.147620 5.232201 5.305648 1.315108 14 H 6.459884 6.194272 6.303675 6.325599 2.092510 15 C 5.176340 5.306412 5.591455 5.532172 9.324466 16 H 6.232244 6.281998 6.510175 6.451308 10.366607 17 H 5.837091 5.028872 4.917685 5.183433 2.091239 18 H 4.916411 5.429868 5.814269 5.750322 9.169116 11 12 13 14 15 11 H 0.000000 12 H 1.823186 0.000000 13 C 2.089731 2.093309 0.000000 14 H 2.448104 3.055511 1.073775 0.000000 15 C 9.571095 8.298946 10.342224 11.350421 0.000000 16 H 10.629149 9.333546 11.364194 12.381202 1.073789 17 H 3.052431 2.452290 1.073803 1.822785 10.303298 18 H 9.311089 8.186395 10.259657 11.229850 1.073812 16 17 18 16 H 0.000000 17 H 11.291396 0.000000 18 H 1.822724 10.319529 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0938746 0.4046871 0.3956558 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.3352965708 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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=5585361. SCF Done: E(RHF) = -232.805690600 A.U. after 7 cycles Convg = 0.8757D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000108777 -0.000255674 0.000137908 2 1 0.000008801 -0.000000165 -0.000005798 3 1 -0.000130579 0.000160489 -0.000140389 4 6 0.000055849 -0.000023063 0.000026169 5 1 -0.000003016 -0.000008605 -0.000025364 6 1 -0.000012016 0.000015499 0.000018049 7 6 -0.000031440 0.000025529 -0.000013634 8 1 0.000011896 0.000021419 0.000009906 9 1 -0.000003804 -0.000016251 0.000010269 10 6 -0.000042184 -0.000020269 -0.000071675 11 1 -0.000018935 0.000039149 0.000014925 12 1 0.000121619 -0.000103963 0.000069258 13 6 -0.000020543 0.000035408 -0.000017888 14 1 -0.000014474 0.000005768 -0.000000418 15 6 -0.000025504 0.000111379 -0.000026189 16 1 0.000006126 0.000009153 0.000004360 17 1 0.000004564 0.000006483 0.000019123 18 1 -0.000015139 -0.000002284 -0.000008612 ------------------------------------------------------------------- Cartesian Forces: Max 0.000255674 RMS 0.000064438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000125334 RMS 0.000021817 Search for a local minimum. Step number 63 out of a maximum of 96 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 62 63 ITU= 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00006 0.00095 0.00224 0.00345 Eigenvalues --- 0.00574 0.01231 0.01608 0.02169 0.02519 Eigenvalues --- 0.02728 0.02821 0.02981 0.03257 0.03937 Eigenvalues --- 0.03975 0.05331 0.06091 0.07160 0.07898 Eigenvalues --- 0.08195 0.08441 0.08856 0.11818 0.13281 Eigenvalues --- 0.13758 0.15986 0.16283 0.16418 0.17892 Eigenvalues --- 0.19184 0.19871 0.28443 0.36789 0.37119 Eigenvalues --- 0.37226 0.37231 0.37235 0.37263 0.37552 Eigenvalues --- 0.38037 0.39103 0.41493 0.48842 0.59554 Eigenvalues --- 0.71963 0.76341 0.84052 RFO step: Lambda=-1.81986280D-06 EMin= 7.71308319D-08 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.00376479 RMS(Int)= 0.15561089 Iteration 2 RMS(Cart)= 0.00032268 RMS(Int)= 0.12031140 Iteration 3 RMS(Cart)= 0.00027252 RMS(Int)= 0.08473002 Iteration 4 RMS(Cart)= 0.00025985 RMS(Int)= 0.04845637 Iteration 5 RMS(Cart)= 0.00023680 RMS(Int)= 0.01120278 Iteration 6 RMS(Cart)= 0.00009973 RMS(Int)= 0.00026681 Iteration 7 RMS(Cart)= 0.00004191 RMS(Int)= 0.00026268 Iteration 8 RMS(Cart)= 0.00000121 RMS(Int)= 0.00026267 Iteration 9 RMS(Cart)= 0.00000000 RMS(Int)= 0.00026267 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02956 0.00000 0.00001 -0.00006 -0.00006 2.02950 R2 2.02831 0.00000 -0.00001 -0.00001 -0.00002 2.02828 R3 8.10499 0.00002 -0.00287 -0.00030 -0.00317 8.10182 R4 2.48547 -0.00013 0.00012 -0.00023 -0.00011 2.48536 R5 2.02876 -0.00001 0.00003 0.00000 0.00003 2.02879 R6 2.02889 -0.00001 0.00003 -0.00001 0.00002 2.02891 R7 2.48926 -0.00002 0.00004 0.00006 0.00010 2.48936 R8 2.02882 -0.00001 0.00002 0.00001 0.00003 2.02885 R9 2.02881 -0.00002 0.00003 -0.00003 0.00000 2.02881 R10 8.13656 -0.00001 -0.00270 -0.00057 -0.00328 8.13329 R11 2.02963 -0.00001 0.00002 -0.00008 -0.00006 2.02957 R12 2.02838 0.00000 -0.00002 -0.00003 -0.00004 2.02833 R13 2.48519 0.00006 -0.00001 -0.00002 -0.00003 2.48516 R14 2.02914 0.00000 0.00000 0.00000 0.00000 2.02914 R15 2.02919 -0.00001 -0.00009 0.00008 -0.00001 2.02918 R16 2.02917 -0.00001 0.00001 0.00000 0.00001 2.02917 R17 2.02921 -0.00001 -0.00007 0.00005 -0.00002 2.02919 A1 2.02875 -0.00001 -0.00071 -0.00068 -0.00163 2.02712 A2 2.02944 0.00001 0.00055 0.00061 0.00139 2.03083 A3 2.12370 -0.00001 0.00010 0.00006 0.00016 2.12386 A4 0.00188 0.00006 -0.00068 0.00233 0.00195 0.00383 A5 2.13073 0.00002 0.00061 0.00062 0.00147 2.13220 A6 2.13004 0.00000 -0.00065 -0.00067 -0.00155 2.12849 A7 1.69951 -0.00002 0.00067 -0.00055 0.00011 1.69962 A8 1.64924 0.00002 0.00009 -0.00053 -0.00044 1.64880 A9 1.37411 -0.00001 -0.00086 0.00123 0.00037 1.37447 A10 2.02979 0.00000 -0.00007 0.00008 0.00001 2.02981 A11 2.12699 -0.00001 0.00017 -0.00009 0.00008 2.12707 A12 2.12641 0.00001 -0.00010 0.00001 -0.00010 2.12631 A13 2.12652 0.00000 0.00013 -0.00006 0.00007 2.12659 A14 2.12689 0.00000 -0.00007 -0.00006 -0.00013 2.12676 A15 1.35992 0.00003 -0.00003 0.00079 0.00076 1.36068 A16 2.02977 0.00000 -0.00006 0.00012 0.00006 2.02983 A17 1.72874 -0.00003 -0.00063 0.00039 -0.00024 1.72850 A18 1.63497 0.00000 0.00050 -0.00103 -0.00053 1.63445 A19 2.00344 0.00004 -0.00023 0.00051 0.00028 2.00372 A20 0.07256 -0.00002 0.00013 -0.00032 -0.00019 0.07237 A21 2.15325 -0.00002 0.00008 -0.00053 -0.00044 2.15281 A22 2.02825 0.00003 -0.00034 0.00033 0.00000 2.02825 A23 2.12386 -0.00002 0.00014 0.00001 0.00014 2.12400 A24 2.13108 -0.00001 0.00020 -0.00034 -0.00014 2.13093 A25 2.12908 0.00001 -0.00004 0.00004 0.00000 2.12908 A26 2.12682 0.00001 -0.00011 0.00010 -0.00001 2.12681 A27 2.02728 -0.00002 0.00015 -0.00014 0.00001 2.02730 A28 2.12920 0.00000 0.00002 -0.00001 0.00001 2.12921 A29 2.12684 0.00001 -0.00008 0.00006 -0.00002 2.12682 A30 2.02714 0.00000 0.00006 -0.00005 0.00001 2.02715 D1 2.08273 -0.00001 0.00243 0.00329 0.00597 2.08870 D2 -2.15358 0.00000 0.00248 0.00318 0.00592 -2.14766 D3 -0.03145 0.00000 0.00238 0.00325 0.00589 -0.02555 D4 -3.00376 0.00000 -0.69280 -0.24616 -0.93896 2.34047 D5 -0.95689 0.00000 -0.69275 -0.24626 -0.93901 -1.89590 D6 1.16524 0.00000 -0.69285 -0.24619 -0.93904 0.22621 D7 -1.05626 0.00000 0.00249 0.00333 0.00556 -1.05070 D8 0.99061 0.00000 0.00255 0.00322 0.00551 0.99612 D9 3.11274 0.00001 0.00245 0.00329 0.00548 3.11823 D10 0.00020 -0.00001 0.00040 -0.00078 -0.00002 0.00018 D11 -3.14144 -0.00001 0.00025 -0.00056 0.00005 -3.14139 D12 3.14112 0.00005 -0.00078 0.00153 -0.00053 3.14059 D13 -0.00052 0.00005 -0.00094 0.00175 -0.00047 -0.00099 D14 3.13905 -0.00002 0.00033 -0.00082 0.00042 3.13947 D15 -0.00258 -0.00002 0.00017 -0.00061 0.00048 -0.00210 D16 1.59965 -0.00001 0.00033 -0.00002 0.00031 1.59996 D17 -1.54135 -0.00001 0.00014 0.00022 0.00036 -1.54099 D18 -3.05630 -0.00002 -0.00046 0.00094 0.00048 -3.05582 D19 -0.00139 0.00001 0.00009 -0.00013 -0.00004 -0.00143 D20 3.14080 0.00001 -0.00010 0.00011 0.00001 3.14081 D21 1.62586 0.00000 -0.00070 0.00083 0.00013 1.62598 D22 3.14078 0.00001 -0.00008 0.00011 0.00003 3.14081 D23 -0.00021 0.00001 -0.00027 0.00035 0.00008 -0.00014 D24 -1.51516 0.00000 -0.00087 0.00107 0.00020 -1.51497 D25 0.54996 0.00000 0.00065 0.00381 0.00446 0.55442 D26 -1.38592 0.00001 0.00286 0.00483 0.00769 -1.37823 D27 -2.66851 0.00000 0.00057 0.00367 0.00424 -2.66427 D28 2.65852 0.00000 0.00088 0.00373 0.00461 2.66313 D29 0.72264 0.00001 0.00309 0.00475 0.00784 0.73048 D30 -0.55996 0.00000 0.00080 0.00360 0.00440 -0.55556 D31 -1.57613 0.00000 0.00082 0.00370 0.00452 -1.57160 D32 2.77118 0.00001 0.00303 0.00472 0.00775 2.77893 D33 1.48858 0.00000 0.00075 0.00357 0.00431 1.49289 D34 -3.05952 -0.00001 0.00028 -0.00026 0.00002 -3.05950 D35 0.08193 -0.00001 0.00006 0.00013 0.00019 0.08212 D36 0.00004 -0.00001 0.00018 -0.00039 -0.00021 -0.00017 D37 3.14148 0.00000 -0.00003 0.00000 -0.00003 3.14145 D38 3.14153 0.00001 0.00007 0.00009 0.00016 -3.14150 D39 -0.00022 0.00002 -0.00015 0.00048 0.00033 0.00012 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.013540 0.001800 NO RMS Displacement 0.003878 0.001200 NO Predicted change in Energy=-7.287653D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355608 -2.165938 -1.264420 2 1 0 -2.907369 -1.878879 -2.139955 3 1 0 -2.213937 -1.402620 -0.523275 4 6 0 -1.785127 0.871646 1.706872 5 1 0 -2.286865 0.371493 2.513530 6 1 0 -0.713945 0.799730 1.695448 7 6 0 -2.446613 1.537417 0.782482 8 1 0 -3.517798 1.608904 0.793258 9 1 0 -1.944533 2.038065 -0.023671 10 6 0 -1.534136 4.628449 3.635004 11 1 0 -0.610247 4.493335 4.165715 12 1 0 -1.819488 3.835320 2.970477 13 6 0 -2.270674 5.706370 3.793317 14 1 0 -1.983522 6.498847 4.458536 15 6 0 -1.884045 -3.384393 -1.113637 16 1 0 -2.028185 -4.146217 -1.856523 17 1 0 -3.194702 5.844186 3.263958 18 1 0 -1.332197 -3.674392 -0.239331 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073968 0.000000 3 H 1.073322 1.822450 0.000000 4 C 4.287300 4.860339 3.213988 0.000000 5 H 4.551503 5.206162 3.517809 1.073588 0.000000 6 H 4.500117 5.166853 3.467427 1.073655 1.823931 7 C 4.232366 4.519293 3.225361 1.317312 2.093186 8 H 4.453556 4.597934 3.535900 2.092938 2.450657 9 H 4.402508 4.555015 3.487190 2.093018 3.054839 10 C 8.416820 8.808021 7.357120 4.230161 4.466092 11 H 8.768042 9.254370 7.701996 4.532426 4.746614 12 H 7.364569 7.742872 6.308558 3.221993 3.524960 13 C 9.357411 9.651170 8.317086 5.288058 5.486258 14 H 10.390821 10.704198 9.343699 6.267089 6.435801 15 C 1.315195 2.089759 2.093987 5.106753 5.236916 16 H 2.092677 2.448290 3.056040 6.159206 6.290786 17 H 9.239717 9.430301 8.235365 5.397923 5.598007 18 H 2.091317 3.052443 2.453373 4.965815 4.985862 6 7 8 9 10 6 H 0.000000 7 C 2.092804 0.000000 8 H 3.054554 1.073622 0.000000 9 H 2.450141 1.073599 1.823929 0.000000 10 C 4.369632 4.303949 4.596530 4.501602 0.000000 11 H 4.444738 4.853448 5.305399 5.035834 1.074002 12 H 3.473145 3.234342 3.547036 3.494379 1.073348 13 C 5.558739 5.145508 5.229234 5.303982 1.315091 14 H 6.459599 6.192222 6.300778 6.323786 2.092496 15 C 5.173681 5.304334 5.589134 5.531250 9.320819 16 H 6.229455 6.280376 6.508588 6.450712 10.363191 17 H 5.836174 5.026492 4.913895 5.182469 2.091213 18 H 4.913591 5.426691 5.810018 5.749228 9.164520 11 12 13 14 15 11 H 0.000000 12 H 1.823140 0.000000 13 C 2.089773 2.093194 0.000000 14 H 2.448204 3.055422 1.073775 0.000000 15 C 9.568319 8.295084 10.337778 11.346252 0.000000 16 H 10.626371 9.329974 11.360148 12.377373 1.073793 17 H 3.052436 2.452119 1.073798 1.822787 10.297953 18 H 9.307922 8.181448 10.253862 11.224481 1.073800 16 17 18 16 H 0.000000 17 H 11.286640 0.000000 18 H 1.822725 10.312385 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0872925 0.4049852 0.3959600 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.3611919472 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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=5585361. SCF Done: E(RHF) = -232.805691970 A.U. after 9 cycles Convg = 0.1997D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000062219 -0.000064736 0.000029653 2 1 -0.000005133 -0.000081391 -0.000095010 3 1 0.000002753 0.000036350 -0.000025530 4 6 0.000030680 0.000010109 -0.000006003 5 1 -0.000002256 -0.000000962 -0.000038109 6 1 -0.000020568 0.000009767 0.000021055 7 6 -0.000005148 -0.000011342 0.000026331 8 1 0.000026832 0.000019775 0.000012617 9 1 -0.000013533 -0.000010542 0.000008223 10 6 -0.000041716 -0.000018668 -0.000119347 11 1 -0.000007278 0.000043154 0.000036272 12 1 0.000117461 -0.000128682 0.000072552 13 6 -0.000027097 0.000050676 0.000015691 14 1 -0.000016107 0.000008446 -0.000001457 15 6 0.000017408 0.000114205 0.000049355 16 1 0.000014760 0.000026229 -0.000001104 17 1 0.000005098 0.000010716 0.000012621 18 1 -0.000013937 -0.000013106 0.000002192 ------------------------------------------------------------------- Cartesian Forces: Max 0.000128682 RMS 0.000044929 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000167432 RMS 0.000036970 Search for a local minimum. Step number 64 out of a maximum of 96 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 63 64 DE= -1.37D-06 DEPred=-7.29D-07 R= 1.88D+00 SS= 1.41D+00 RLast= 1.63D+00 DXNew= 2.5227D+00 4.8797D+00 Trust test= 1.88D+00 RLast= 1.63D+00 DXMaxT set to 2.52D+00 ITU= 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 ITU= 1 1 1 0 Eigenvalues --- 0.00000 0.00006 0.00095 0.00219 0.00322 Eigenvalues --- 0.00542 0.01214 0.01596 0.02169 0.02522 Eigenvalues --- 0.02723 0.02808 0.02981 0.03232 0.03903 Eigenvalues --- 0.03966 0.05225 0.06074 0.07290 0.08151 Eigenvalues --- 0.08216 0.08569 0.09984 0.12290 0.13442 Eigenvalues --- 0.14087 0.16011 0.16330 0.16775 0.17980 Eigenvalues --- 0.19574 0.28386 0.33881 0.36783 0.37173 Eigenvalues --- 0.37223 0.37231 0.37236 0.37401 0.37974 Eigenvalues --- 0.38865 0.39396 0.48765 0.54107 0.59649 Eigenvalues --- 0.72759 0.78691 0.86791 Eigenvalue 1 is 2.13D-08 Eigenvector: D5 D6 D4 D29 D26 1 0.57728 0.57725 0.57717 -0.00647 -0.00635 D32 D1 D3 D2 D7 1 -0.00634 -0.00579 -0.00571 -0.00568 -0.00448 Eigenvalue 2 is 6.33D-05 Eigenvector: D7 D1 D9 D3 D8 1 0.31459 0.31350 0.31311 0.31202 0.30285 D2 D29 D26 D28 D32 1 0.30175 0.23019 0.22216 0.21803 0.21516 En-DIIS/RFO-DIIS IScMMF= 0 using points: 64 63 RFO step: Lambda=-1.89306966D-07. DidBck=T Rises=F RFO-DIIS coefs: -0.12296 1.12296 Iteration 1 RMS(Cart)= 0.00139637 RMS(Int)= 0.17106564 Iteration 2 RMS(Cart)= 0.00098025 RMS(Int)= 0.13782227 Iteration 3 RMS(Cart)= 0.00040807 RMS(Int)= 0.10065188 Iteration 4 RMS(Cart)= 0.00014047 RMS(Int)= 0.06379059 Iteration 5 RMS(Cart)= 0.00015657 RMS(Int)= 0.02643475 Iteration 6 RMS(Cart)= 0.00010386 RMS(Int)= 0.00003344 Iteration 7 RMS(Cart)= 0.00001484 RMS(Int)= 0.00003227 Iteration 8 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003227 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02950 0.00006 0.00007 -0.00005 0.00002 2.02953 R2 2.02828 0.00001 0.00003 -0.00001 0.00002 2.02830 R3 8.10182 0.00002 0.00356 0.00071 0.00427 8.10609 R4 2.48536 -0.00011 0.00013 -0.00023 -0.00010 2.48526 R5 2.02879 -0.00003 -0.00003 -0.00001 -0.00004 2.02874 R6 2.02891 -0.00002 -0.00002 -0.00002 -0.00004 2.02887 R7 2.48936 -0.00008 -0.00011 0.00002 -0.00009 2.48927 R8 2.02885 -0.00003 -0.00003 0.00000 -0.00004 2.02881 R9 2.02881 -0.00002 0.00000 -0.00004 -0.00004 2.02877 R10 8.13329 -0.00001 0.00368 0.00051 0.00420 8.13748 R11 2.02957 0.00001 0.00006 -0.00007 0.00000 2.02957 R12 2.02833 0.00002 0.00005 -0.00002 0.00003 2.02836 R13 2.48516 0.00008 0.00004 0.00000 0.00004 2.48520 R14 2.02914 0.00000 0.00000 0.00000 0.00000 2.02914 R15 2.02918 -0.00001 0.00001 0.00004 0.00005 2.02923 R16 2.02917 -0.00002 -0.00001 -0.00002 -0.00003 2.02915 R17 2.02919 0.00000 0.00002 0.00002 0.00005 2.02924 A1 2.02712 0.00004 0.00183 -0.00038 0.00158 2.02871 A2 2.03083 0.00017 -0.00156 0.00013 -0.00157 2.02926 A3 2.12386 -0.00001 -0.00018 -0.00003 -0.00021 2.12365 A4 0.00383 0.00013 -0.00219 0.00052 -0.00172 0.00211 A5 2.13220 -0.00003 -0.00165 0.00041 -0.00137 2.13083 A6 2.12849 -0.00015 0.00174 -0.00010 0.00178 2.13027 A7 1.69962 -0.00002 -0.00013 -0.00036 -0.00049 1.69914 A8 1.64880 0.00002 0.00050 0.00020 0.00070 1.64950 A9 1.37447 0.00000 -0.00041 0.00028 -0.00014 1.37433 A10 2.02981 0.00000 -0.00002 0.00005 0.00004 2.02985 A11 2.12707 -0.00001 -0.00009 -0.00009 -0.00018 2.12689 A12 2.12631 0.00001 0.00011 0.00003 0.00014 2.12645 A13 2.12659 -0.00001 -0.00008 0.00001 -0.00007 2.12652 A14 2.12676 0.00001 0.00015 -0.00006 0.00009 2.12685 A15 1.36068 0.00003 -0.00086 0.00031 -0.00055 1.36013 A16 2.02983 0.00000 -0.00007 0.00005 -0.00002 2.02981 A17 1.72850 -0.00003 0.00027 -0.00009 0.00018 1.72868 A18 1.63445 0.00000 0.00059 -0.00018 0.00042 1.63486 A19 2.00372 0.00004 -0.00032 0.00069 0.00037 2.00410 A20 0.07237 -0.00001 0.00021 -0.00095 -0.00074 0.07163 A21 2.15281 0.00000 0.00049 -0.00054 -0.00005 2.15277 A22 2.02825 0.00004 0.00000 0.00026 0.00026 2.02851 A23 2.12400 -0.00004 -0.00016 -0.00011 -0.00027 2.12373 A24 2.13093 0.00000 0.00016 -0.00015 0.00001 2.13094 A25 2.12908 0.00001 0.00000 0.00002 0.00002 2.12910 A26 2.12681 0.00001 0.00001 0.00010 0.00011 2.12692 A27 2.02730 -0.00002 -0.00001 -0.00012 -0.00013 2.02717 A28 2.12921 -0.00002 -0.00001 -0.00002 -0.00003 2.12918 A29 2.12682 0.00002 0.00002 0.00005 0.00007 2.12689 A30 2.02715 0.00000 -0.00002 -0.00002 -0.00004 2.02712 D1 2.08870 0.00000 -0.00671 0.00198 -0.00474 2.08396 D2 -2.14766 0.00000 -0.00665 0.00201 -0.00465 -2.15231 D3 -0.02555 0.00001 -0.00662 0.00200 -0.00463 -0.03018 D4 2.34047 0.00000 1.05441 -0.00416 1.05025 -2.89247 D5 -1.89590 0.00000 1.05447 -0.00412 1.05035 -0.84555 D6 0.22621 0.00001 1.05450 -0.00413 1.05037 1.27658 D7 -1.05070 -0.00001 -0.00625 0.00198 -0.00426 -1.05496 D8 0.99612 -0.00001 -0.00619 0.00201 -0.00416 0.99196 D9 3.11823 0.00000 -0.00616 0.00200 -0.00414 3.11408 D10 0.00018 -0.00001 0.00002 -0.00023 -0.00022 -0.00004 D11 -3.14139 -0.00001 -0.00005 -0.00007 -0.00014 -3.14153 D12 3.14059 0.00004 0.00060 -0.00010 0.00055 3.14114 D13 -0.00099 0.00004 0.00052 0.00005 0.00063 -0.00035 D14 3.13947 0.00000 -0.00047 -0.00023 -0.00073 3.13873 D15 -0.00210 0.00000 -0.00054 -0.00007 -0.00065 -0.00275 D16 1.59996 -0.00001 -0.00034 -0.00029 -0.00063 1.59933 D17 -1.54099 -0.00001 -0.00040 -0.00021 -0.00061 -1.54160 D18 -3.05582 -0.00002 -0.00053 -0.00021 -0.00074 -3.05656 D19 -0.00143 0.00001 0.00005 -0.00004 0.00000 -0.00142 D20 3.14081 0.00001 -0.00001 0.00003 0.00002 3.14083 D21 1.62598 0.00000 -0.00014 0.00004 -0.00011 1.62588 D22 3.14081 0.00001 -0.00003 0.00012 0.00009 3.14090 D23 -0.00014 0.00001 -0.00009 0.00020 0.00011 -0.00003 D24 -1.51497 0.00000 -0.00022 0.00020 -0.00002 -1.51499 D25 0.55442 0.00000 -0.00501 0.00284 -0.00217 0.55225 D26 -1.37823 0.00001 -0.00863 0.00458 -0.00405 -1.38228 D27 -2.66427 0.00001 -0.00477 0.00342 -0.00134 -2.66562 D28 2.66313 0.00000 -0.00518 0.00288 -0.00230 2.66083 D29 0.73048 0.00001 -0.00880 0.00462 -0.00418 0.72630 D30 -0.55556 0.00001 -0.00494 0.00346 -0.00147 -0.55703 D31 -1.57160 -0.00001 -0.00508 0.00288 -0.00220 -1.57380 D32 2.77893 0.00001 -0.00871 0.00462 -0.00409 2.77485 D33 1.49289 0.00000 -0.00484 0.00346 -0.00138 1.49152 D34 -3.05950 -0.00001 -0.00002 -0.00094 -0.00096 -3.06046 D35 0.08212 -0.00001 -0.00022 -0.00077 -0.00098 0.08113 D36 -0.00017 0.00000 0.00023 -0.00029 -0.00005 -0.00022 D37 3.14145 0.00000 0.00004 -0.00011 -0.00008 3.14137 D38 -3.14150 0.00000 -0.00018 0.00012 -0.00006 -3.14156 D39 0.00012 0.00001 -0.00037 0.00029 -0.00008 0.00003 Item Value Threshold Converged? Maximum Force 0.000167 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.009695 0.001800 NO RMS Displacement 0.002970 0.001200 NO Predicted change in Energy=-1.102125D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.356938 -2.168448 -1.263970 2 1 0 -2.912195 -1.881317 -2.137283 3 1 0 -2.212409 -1.406598 -0.521857 4 6 0 -1.785537 0.872328 1.707141 5 1 0 -2.288042 0.372632 2.513572 6 1 0 -0.714371 0.800331 1.696689 7 6 0 -2.446301 1.537699 0.782012 8 1 0 -3.517471 1.609210 0.792050 9 1 0 -1.943711 2.037964 -0.024031 10 6 0 -1.534515 4.629876 3.636865 11 1 0 -0.612104 4.493757 4.169882 12 1 0 -1.819230 3.837258 2.971431 13 6 0 -2.270141 5.708659 3.793713 14 1 0 -1.983670 6.500594 4.459870 15 6 0 -1.883091 -3.386349 -1.116383 16 1 0 -2.028936 -4.147486 -1.859620 17 1 0 -3.192729 5.847876 3.262164 18 1 0 -1.327599 -3.676665 -0.244462 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073979 0.000000 3 H 1.073330 1.823366 0.000000 4 C 4.289559 4.861226 3.216233 0.000000 5 H 4.553203 5.205795 3.519261 1.073564 0.000000 6 H 4.503019 5.169237 3.469380 1.073633 1.823915 7 C 4.234331 4.519847 3.228570 1.317266 2.093019 8 H 4.454745 4.596861 3.539016 2.092840 2.450358 9 H 4.404783 4.556815 3.490707 2.093008 3.054722 10 C 8.420913 8.811041 7.361625 4.231550 4.466959 11 H 8.772467 9.258096 7.706334 4.533960 4.747190 12 H 7.368600 7.745686 6.313135 3.223411 3.526054 13 C 9.361437 9.653843 8.321920 5.289491 5.487465 14 H 10.394901 10.707055 9.348454 6.268504 6.436819 15 C 1.315141 2.089597 2.093162 5.110591 5.241230 16 H 2.092600 2.448013 3.055445 6.162756 6.294712 17 H 9.243695 9.432559 8.240584 5.399478 5.599746 18 H 2.091328 3.052375 2.452150 4.971096 4.992595 6 7 8 9 10 6 H 0.000000 7 C 2.092827 0.000000 8 H 3.054508 1.073601 0.000000 9 H 2.450283 1.073577 1.823880 0.000000 10 C 4.370622 4.306170 4.598860 4.504177 0.000000 11 H 4.446182 4.855947 5.307685 5.039147 1.074001 12 H 3.473990 3.236471 3.549356 3.496534 1.073363 13 C 5.559641 5.147648 5.231758 5.306197 1.315111 14 H 6.460594 6.194432 6.303260 6.326296 2.092525 15 C 5.177603 5.307293 5.591862 5.533542 9.326025 16 H 6.233483 6.282814 6.510502 6.452631 10.368119 17 H 5.837009 5.028512 4.916626 5.184067 2.091315 18 H 4.918090 5.430906 5.814668 5.751971 9.170940 11 12 13 14 15 11 H 0.000000 12 H 1.823301 0.000000 13 C 2.089635 2.093229 0.000000 14 H 2.447994 3.055461 1.073774 0.000000 15 C 9.573719 8.300290 10.343018 11.351491 0.000000 16 H 10.631717 9.334837 11.364944 12.382229 1.073779 17 H 3.052412 2.452267 1.073823 1.822736 10.303288 18 H 9.314192 8.187961 10.260582 11.231107 1.073825 16 17 18 16 H 0.000000 17 H 11.291340 0.000000 18 H 1.822712 10.319497 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0932379 0.4045872 0.3955715 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.3281141792 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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=5585361. SCF Done: E(RHF) = -232.805690763 A.U. after 9 cycles Convg = 0.1326D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000078595 -0.000114328 0.000110676 2 1 -0.000009183 0.000007366 -0.000014308 3 1 -0.000132936 0.000159640 -0.000130452 4 6 0.000031945 -0.000005481 0.000028940 5 1 0.000002969 -0.000016235 -0.000015947 6 1 -0.000006804 0.000008626 0.000012898 7 6 -0.000018269 0.000009458 -0.000007436 8 1 0.000010493 0.000020802 0.000008049 9 1 -0.000001774 -0.000002808 -0.000002165 10 6 -0.000065337 0.000031219 -0.000105425 11 1 -0.000004595 0.000010683 0.000022668 12 1 0.000132599 -0.000125740 0.000082152 13 6 -0.000048156 0.000044948 -0.000004772 14 1 -0.000005910 0.000005515 0.000000451 15 6 0.000022268 -0.000030040 0.000015207 16 1 0.000011219 0.000001526 -0.000002416 17 1 0.000020485 -0.000005949 0.000017962 18 1 -0.000017609 0.000000799 -0.000016083 ------------------------------------------------------------------- Cartesian Forces: Max 0.000159640 RMS 0.000054519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000056926 RMS 0.000013713 Search for a local minimum. Step number 65 out of a maximum of 96 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 62 63 64 65 DE= 1.21D-06 DEPred=-1.10D-06 R=-1.09D+00 Trust test=-1.09D+00 RLast= 1.82D+00 DXMaxT set to 1.26D+00 ITU= -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 ITU= 1 1 1 1 0 Eigenvalues --- 0.00000 0.00005 0.00069 0.00121 0.00245 Eigenvalues --- 0.00439 0.01110 0.01491 0.02398 0.02575 Eigenvalues --- 0.02700 0.02796 0.03004 0.03173 0.03750 Eigenvalues --- 0.03970 0.05053 0.05982 0.07294 0.08165 Eigenvalues --- 0.08263 0.08468 0.10596 0.12067 0.13490 Eigenvalues --- 0.14157 0.16081 0.16199 0.16633 0.17949 Eigenvalues --- 0.19280 0.25653 0.28341 0.36758 0.37153 Eigenvalues --- 0.37230 0.37234 0.37277 0.37398 0.37939 Eigenvalues --- 0.38446 0.39397 0.43616 0.49485 0.59591 Eigenvalues --- 0.75449 0.84326 1.04926 Eigenvalue 1 is 1.04D-07 Eigenvector: D5 D4 D6 D29 D26 1 0.57734 0.57732 0.57729 -0.00346 -0.00343 D32 D9 D7 D8 D3 1 -0.00341 -0.00317 -0.00314 -0.00313 -0.00289 Eigenvalue 2 is 5.06D-05 Eigenvector: D7 D9 D1 D3 D8 1 0.29362 0.29249 0.29089 0.28976 0.28460 D2 D29 D26 D32 D28 1 0.28187 0.27448 0.26667 0.26179 0.22274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 65 64 63 RFO step: Lambda=-8.79875792D-08. DidBck=F Rises=F RFO-DIIS coefs: 3.52157 0.56146 -3.08303 Iteration 1 RMS(Cart)= 0.01252385 RMS(Int)= 0.02266342 Iteration 2 RMS(Cart)= 0.00022338 RMS(Int)= 0.00108188 Iteration 3 RMS(Cart)= 0.00001256 RMS(Int)= 0.00009140 Iteration 4 RMS(Cart)= 0.00000065 RMS(Int)= 0.00009117 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02953 0.00002 -0.00013 0.00001 -0.00012 2.02941 R2 2.02830 0.00001 -0.00004 -0.00001 -0.00005 2.02825 R3 8.10609 0.00001 0.00100 -0.00049 0.00051 8.10660 R4 2.48526 0.00003 -0.00060 0.00009 -0.00051 2.48475 R5 2.02874 -0.00001 -0.00003 0.00002 -0.00001 2.02873 R6 2.02887 -0.00001 -0.00004 0.00001 -0.00002 2.02885 R7 2.48927 -0.00002 0.00008 -0.00004 0.00004 2.48931 R8 2.02881 -0.00001 0.00000 -0.00001 -0.00001 2.02880 R9 2.02877 0.00000 -0.00010 0.00004 -0.00005 2.02871 R10 8.13748 -0.00001 0.00047 -0.00085 -0.00038 8.13710 R11 2.02957 0.00001 -0.00018 -0.00005 -0.00023 2.02934 R12 2.02836 0.00001 -0.00006 -0.00002 -0.00009 2.02828 R13 2.48520 0.00006 0.00000 -0.00001 -0.00001 2.48519 R14 2.02914 0.00000 0.00000 0.00001 0.00001 2.02915 R15 2.02923 -0.00003 0.00009 0.00001 0.00010 2.02933 R16 2.02915 0.00000 -0.00004 0.00001 -0.00003 2.02912 R17 2.02924 -0.00002 0.00005 0.00000 0.00005 2.02928 A1 2.02871 -0.00001 -0.00102 -0.00012 -0.00102 2.02769 A2 2.02926 0.00000 0.00033 -0.00004 0.00017 2.02943 A3 2.12365 0.00000 -0.00004 0.00015 0.00011 2.12376 A4 0.00211 0.00004 0.00167 0.00023 0.00136 0.00347 A5 2.13083 0.00001 0.00106 -0.00003 0.00092 2.13174 A6 2.13027 0.00000 -0.00029 -0.00011 -0.00028 2.12999 A7 1.69914 -0.00001 -0.00088 -0.00080 -0.00168 1.69746 A8 1.64950 0.00002 0.00040 0.00123 0.00163 1.65113 A9 1.37433 -0.00001 0.00079 -0.00057 0.00022 1.37455 A10 2.02985 0.00000 0.00014 -0.00005 0.00009 2.02994 A11 2.12689 0.00000 -0.00020 -0.00002 -0.00023 2.12666 A12 2.12645 0.00000 0.00006 0.00007 0.00014 2.12659 A13 2.12652 0.00000 0.00005 -0.00008 -0.00003 2.12649 A14 2.12685 0.00000 -0.00018 0.00010 -0.00008 2.12677 A15 1.36013 0.00002 0.00096 0.00083 0.00180 1.36193 A16 2.02981 0.00000 0.00014 -0.00003 0.00011 2.02992 A17 1.72868 -0.00003 -0.00028 -0.00186 -0.00214 1.72654 A18 1.63486 0.00000 -0.00058 0.00089 0.00031 1.63517 A19 2.00410 0.00002 0.00181 0.00135 0.00314 2.00723 A20 0.07163 -0.00002 -0.00244 -0.00098 -0.00342 0.06821 A21 2.15277 -0.00001 -0.00148 -0.00115 -0.00261 2.15016 A22 2.02851 0.00001 0.00066 0.00040 0.00108 2.02960 A23 2.12373 -0.00001 -0.00024 -0.00009 -0.00033 2.12340 A24 2.13094 0.00000 -0.00042 -0.00031 -0.00075 2.13019 A25 2.12910 0.00001 0.00005 0.00004 0.00009 2.12919 A26 2.12692 0.00000 0.00024 -0.00008 0.00015 2.12707 A27 2.02717 -0.00001 -0.00029 0.00005 -0.00024 2.02693 A28 2.12918 0.00000 -0.00005 -0.00003 -0.00009 2.12909 A29 2.12689 0.00000 0.00011 -0.00004 0.00007 2.12696 A30 2.02712 0.00000 -0.00005 0.00007 0.00001 2.02713 D1 2.08396 0.00000 0.00646 0.00536 0.01175 2.09571 D2 -2.15231 0.00000 0.00654 0.00541 0.01188 -2.14042 D3 -0.03018 0.00000 0.00650 0.00528 0.01171 -0.01847 D4 -2.89247 0.00000 -0.24654 -0.00425 -0.25079 3.13993 D5 -0.84555 0.00000 -0.24646 -0.00419 -0.25066 -1.09620 D6 1.27658 0.00000 -0.24649 -0.00433 -0.25082 1.02575 D7 -1.05496 0.00000 0.00641 0.00571 0.01218 -1.04278 D8 0.99196 0.00000 0.00649 0.00576 0.01232 1.00428 D9 3.11408 0.00000 0.00646 0.00563 0.01215 3.12623 D10 -0.00004 0.00000 -0.00062 0.00017 -0.00054 -0.00058 D11 -3.14153 -0.00001 -0.00021 0.00005 -0.00025 3.14141 D12 3.14114 0.00003 -0.00025 0.00006 0.00014 3.14127 D13 -0.00035 0.00003 0.00016 -0.00006 0.00043 0.00007 D14 3.13873 -0.00001 -0.00057 -0.00020 -0.00099 3.13774 D15 -0.00275 -0.00001 -0.00016 -0.00032 -0.00071 -0.00346 D16 1.59933 -0.00001 -0.00064 -0.00120 -0.00185 1.59748 D17 -1.54160 -0.00001 -0.00044 -0.00132 -0.00176 -1.54336 D18 -3.05656 -0.00002 -0.00040 -0.00289 -0.00329 -3.05985 D19 -0.00142 0.00001 -0.00012 0.00010 -0.00002 -0.00145 D20 3.14083 0.00001 0.00008 -0.00002 0.00006 3.14089 D21 1.62588 0.00000 0.00012 -0.00159 -0.00147 1.62441 D22 3.14090 0.00001 0.00031 -0.00010 0.00021 3.14111 D23 -0.00003 0.00001 0.00051 -0.00022 0.00029 0.00026 D24 -1.51499 -0.00001 0.00055 -0.00179 -0.00124 -1.51623 D25 0.55225 0.00000 0.00828 0.00541 0.01369 0.56594 D26 -1.38228 0.00001 0.01348 0.01460 0.02809 -1.35420 D27 -2.66562 0.00001 0.00969 0.00704 0.01674 -2.64888 D28 2.66083 0.00000 0.00842 0.00567 0.01409 2.67492 D29 0.72630 0.00001 0.01363 0.01486 0.02849 0.75479 D30 -0.55703 0.00001 0.00984 0.00730 0.01714 -0.53990 D31 -1.57380 -0.00001 0.00840 0.00554 0.01394 -1.55987 D32 2.77485 0.00001 0.01360 0.01473 0.02834 2.80318 D33 1.49152 0.00000 0.00981 0.00717 0.01699 1.50850 D34 -3.06046 -0.00001 -0.00237 -0.00140 -0.00377 -3.06422 D35 0.08113 -0.00001 -0.00189 -0.00131 -0.00320 0.07793 D36 -0.00022 0.00000 -0.00077 0.00040 -0.00038 -0.00061 D37 3.14137 0.00001 -0.00030 0.00048 0.00018 3.14155 D38 -3.14156 0.00001 0.00033 -0.00045 -0.00010 3.14152 D39 0.00003 0.00001 0.00081 -0.00036 0.00046 0.00049 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.040535 0.001800 NO RMS Displacement 0.012531 0.001200 NO Predicted change in Energy=-1.277319D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355441 -2.167653 -1.265431 2 1 0 -2.901181 -1.877102 -2.143524 3 1 0 -2.208679 -1.404575 -0.525058 4 6 0 -1.776117 0.873938 1.703701 5 1 0 -2.279233 0.374212 2.509725 6 1 0 -0.705002 0.801345 1.693544 7 6 0 -2.436376 1.540247 0.778857 8 1 0 -3.507497 1.612412 0.788852 9 1 0 -1.933328 2.040534 -0.026850 10 6 0 -1.531810 4.634173 3.633809 11 1 0 -0.604132 4.509082 4.160104 12 1 0 -1.810737 3.840745 2.966965 13 6 0 -2.281056 5.702157 3.799770 14 1 0 -2.001146 6.495365 4.467208 15 6 0 -1.895235 -3.389665 -1.111209 16 1 0 -2.043726 -4.151294 -1.853394 17 1 0 -3.209244 5.830738 3.275228 18 1 0 -1.349049 -3.683335 -0.234514 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073918 0.000000 3 H 1.073303 1.822710 0.000000 4 C 4.289829 4.861597 3.216535 0.000000 5 H 4.551779 5.206531 3.518376 1.073558 0.000000 6 H 4.504934 5.169175 3.471214 1.073621 1.823952 7 C 4.234877 4.520467 3.228624 1.317287 2.092901 8 H 4.453786 4.598169 3.537725 2.092838 2.450138 9 H 4.406937 4.556854 3.491820 2.092956 3.054585 10 C 8.422930 8.811892 7.363477 4.233718 4.468721 11 H 8.779652 9.262585 7.713407 4.541116 4.756769 12 H 7.369581 7.745962 6.313949 3.224744 3.527804 13 C 9.359258 9.651552 8.319556 5.287738 5.481898 14 H 10.394063 10.705608 9.347451 6.268018 6.432540 15 C 1.314871 2.089365 2.093419 5.110402 5.236926 16 H 2.092295 2.447724 3.055512 6.162588 6.290666 17 H 9.236927 9.427012 8.233654 5.393831 5.587896 18 H 2.091149 3.052197 2.452779 4.970694 4.985958 6 7 8 9 10 6 H 0.000000 7 C 2.092913 0.000000 8 H 3.054550 1.073596 0.000000 9 H 2.450333 1.073549 1.823914 0.000000 10 C 4.374792 4.305969 4.596537 4.504287 0.000000 11 H 4.454369 4.858387 5.309007 5.038955 1.073881 12 H 3.475946 3.235974 3.548046 3.495528 1.073317 13 C 5.562202 5.145050 5.224538 5.307676 1.315106 14 H 6.464910 6.192459 6.296238 6.328244 2.092574 15 C 5.181492 5.307467 5.588416 5.537539 9.328947 16 H 6.237114 6.283037 6.507258 6.456561 10.370915 17 H 5.836758 5.023694 4.905638 5.186263 2.091443 18 H 4.923876 5.430930 5.809571 5.757358 9.174871 11 12 13 14 15 11 H 0.000000 12 H 1.823774 0.000000 13 C 2.089340 2.092754 0.000000 14 H 2.447709 3.055158 1.073779 0.000000 15 C 9.583521 8.301654 10.340590 11.350937 0.000000 16 H 10.641273 9.336103 11.362442 12.381566 1.073763 17 H 3.052276 2.451718 1.073877 1.822648 10.294818 18 H 9.326481 8.189896 10.258242 11.231088 1.073851 16 17 18 16 H 0.000000 17 H 11.282826 0.000000 18 H 1.822727 10.310004 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0886372 0.4045687 0.3956278 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.3314891236 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805692232 A.U. after 9 cycles Convg = 0.6900D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000036281 0.000305296 -0.000008979 2 1 -0.000058013 -0.000034731 -0.000082833 3 1 -0.000085575 0.000093055 -0.000032284 4 6 -0.000021991 0.000024319 0.000031731 5 1 0.000020612 -0.000024759 -0.000002725 6 1 -0.000003432 -0.000000996 0.000001326 7 6 0.000018674 -0.000020632 0.000011517 8 1 0.000010327 0.000020487 0.000000492 9 1 -0.000003620 0.000018863 -0.000021148 10 6 -0.000203365 0.000165072 -0.000171704 11 1 0.000068161 -0.000075386 0.000024937 12 1 0.000208865 -0.000213336 0.000105022 13 6 -0.000126003 0.000096950 0.000049695 14 1 0.000013169 0.000006809 -0.000005021 15 6 0.000131504 -0.000327780 0.000130837 16 1 0.000021985 -0.000011690 -0.000009166 17 1 0.000066174 -0.000022662 0.000011682 18 1 -0.000021191 0.000001123 -0.000033379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000327780 RMS 0.000097639 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000371113 RMS 0.000049261 Search for a local minimum. Step number 66 out of a maximum of 96 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 63 65 66 DE= -1.47D-06 DEPred=-1.28D-06 R= 1.15D+00 SS= 1.41D+00 RLast= 4.40D-01 DXNew= 2.1213D+00 1.3195D+00 Trust test= 1.15D+00 RLast= 4.40D-01 DXMaxT set to 1.32D+00 ITU= 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00004 0.00055 0.00112 0.00245 Eigenvalues --- 0.00432 0.01109 0.01518 0.02402 0.02579 Eigenvalues --- 0.02702 0.02811 0.03003 0.03174 0.03844 Eigenvalues --- 0.03975 0.05011 0.06011 0.07293 0.08164 Eigenvalues --- 0.08309 0.08591 0.11092 0.12516 0.13489 Eigenvalues --- 0.14227 0.16099 0.16365 0.16805 0.17955 Eigenvalues --- 0.19290 0.26833 0.28323 0.36756 0.37163 Eigenvalues --- 0.37232 0.37236 0.37278 0.37405 0.37939 Eigenvalues --- 0.38464 0.39495 0.44020 0.50315 0.59591 Eigenvalues --- 0.75642 0.83799 1.36601 Eigenvalue 1 is 1.89D-08 Eigenvector: D6 D4 D5 D29 D32 1 0.57710 0.57708 0.57708 -0.01155 -0.01146 D26 D30 D33 D8 D7 1 -0.01139 -0.00682 -0.00673 -0.00671 -0.00671 Eigenvalue 2 is 4.47D-05 Eigenvector: D29 D26 D32 D7 D9 1 0.30016 0.29188 0.28826 0.28325 0.28183 D1 D3 D8 D2 D28 1 0.27859 0.27717 0.27533 0.27066 0.22202 En-DIIS/RFO-DIIS IScMMF= 0 using points: 66 65 64 63 RFO step: Lambda=-2.33852602D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.92008 2.31975 0.18734 -2.42717 Iteration 1 RMS(Cart)= 0.01099892 RMS(Int)= 0.00404089 Iteration 2 RMS(Cart)= 0.00006798 RMS(Int)= 0.00004992 Iteration 3 RMS(Cart)= 0.00000271 RMS(Int)= 0.00004991 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004991 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02941 0.00009 -0.00009 0.00003 -0.00006 2.02935 R2 2.02825 0.00003 -0.00002 0.00000 -0.00002 2.02823 R3 8.10660 0.00001 0.00183 -0.00081 0.00103 8.10763 R4 2.48475 0.00037 -0.00046 0.00013 -0.00033 2.48442 R5 2.02873 0.00000 -0.00003 0.00003 0.00000 2.02873 R6 2.02885 0.00000 -0.00004 0.00002 -0.00002 2.02883 R7 2.48931 -0.00004 0.00003 -0.00001 0.00003 2.48934 R8 2.02880 -0.00001 -0.00001 0.00001 0.00000 2.02880 R9 2.02871 0.00002 -0.00008 0.00005 -0.00003 2.02868 R10 8.13710 -0.00002 0.00147 -0.00123 0.00024 8.13734 R11 2.02934 0.00008 -0.00012 -0.00001 -0.00014 2.02920 R12 2.02828 0.00004 -0.00003 -0.00002 -0.00005 2.02823 R13 2.48519 0.00010 0.00001 0.00000 0.00001 2.48520 R14 2.02915 0.00001 0.00000 0.00001 0.00001 2.02916 R15 2.02933 -0.00007 0.00008 0.00000 0.00008 2.02941 R16 2.02912 0.00001 -0.00004 0.00002 -0.00002 2.02910 R17 2.02928 -0.00004 0.00005 0.00000 0.00004 2.02933 A1 2.02769 0.00005 -0.00032 -0.00025 -0.00045 2.02724 A2 2.02943 0.00007 -0.00015 0.00006 -0.00022 2.02921 A3 2.12376 0.00000 -0.00010 0.00011 0.00002 2.12378 A4 0.00347 0.00005 0.00077 0.00057 0.00110 0.00456 A5 2.13174 -0.00005 0.00041 0.00014 0.00043 2.13217 A6 2.12999 -0.00007 0.00025 -0.00018 0.00019 2.13019 A7 1.69746 -0.00001 -0.00068 -0.00114 -0.00182 1.69564 A8 1.65113 0.00002 0.00036 0.00187 0.00223 1.65336 A9 1.37455 -0.00001 0.00057 -0.00077 -0.00021 1.37435 A10 2.02994 -0.00001 0.00011 -0.00009 0.00002 2.02996 A11 2.12666 0.00002 -0.00019 0.00002 -0.00017 2.12649 A12 2.12659 -0.00001 0.00007 0.00007 0.00015 2.12674 A13 2.12649 0.00000 0.00002 -0.00005 -0.00002 2.12647 A14 2.12677 0.00001 -0.00012 0.00012 0.00001 2.12678 A15 1.36193 0.00001 0.00048 0.00113 0.00160 1.36353 A16 2.02992 -0.00001 0.00009 -0.00008 0.00002 2.02994 A17 1.72654 -0.00002 -0.00001 -0.00275 -0.00275 1.72379 A18 1.63517 0.00000 -0.00038 0.00153 0.00116 1.63632 A19 2.00723 -0.00005 0.00127 0.00112 0.00236 2.00960 A20 0.06821 -0.00001 -0.00184 -0.00045 -0.00228 0.06593 A21 2.15016 0.00004 -0.00097 -0.00104 -0.00198 2.14818 A22 2.02960 -0.00006 0.00050 0.00023 0.00076 2.03036 A23 2.12340 0.00002 -0.00023 -0.00005 -0.00028 2.12313 A24 2.13019 0.00004 -0.00027 -0.00019 -0.00048 2.12970 A25 2.12919 0.00001 0.00004 0.00002 0.00005 2.12924 A26 2.12707 -0.00003 0.00020 -0.00008 0.00012 2.12719 A27 2.02693 0.00002 -0.00024 0.00007 -0.00017 2.02675 A28 2.12909 0.00001 -0.00004 -0.00002 -0.00006 2.12903 A29 2.12696 0.00000 0.00010 -0.00004 0.00005 2.12702 A30 2.02713 -0.00002 -0.00005 0.00006 0.00001 2.02714 D1 2.09571 0.00000 0.00294 0.00526 0.00817 2.10388 D2 -2.14042 -0.00001 0.00301 0.00534 0.00832 -2.13211 D3 -0.01847 -0.00002 0.00301 0.00509 0.00806 -0.01040 D4 3.13993 0.00001 0.09342 -0.00509 0.08833 -3.05493 D5 -1.09620 0.00000 0.09350 -0.00502 0.08848 -1.00773 D6 1.02575 -0.00001 0.09349 -0.00527 0.08822 1.11398 D7 -1.04278 0.00002 0.00299 0.00613 0.00915 -1.03363 D8 1.00428 0.00001 0.00307 0.00620 0.00930 1.01357 D9 3.12623 0.00000 0.00306 0.00595 0.00905 3.13528 D10 -0.00058 0.00001 -0.00050 0.00026 -0.00029 -0.00087 D11 3.14141 0.00000 -0.00018 0.00010 -0.00012 3.14128 D12 3.14127 0.00004 -0.00007 -0.00010 -0.00001 3.14127 D13 0.00007 0.00003 0.00025 -0.00026 0.00016 0.00023 D14 3.13774 -0.00001 -0.00055 -0.00065 -0.00132 3.13642 D15 -0.00346 -0.00002 -0.00023 -0.00081 -0.00116 -0.00462 D16 1.59748 -0.00001 -0.00052 -0.00182 -0.00234 1.59513 D17 -1.54336 -0.00001 -0.00036 -0.00187 -0.00224 -1.54560 D18 -3.05985 -0.00003 -0.00024 -0.00440 -0.00464 -3.06449 D19 -0.00145 0.00002 -0.00009 0.00002 -0.00008 -0.00153 D20 3.14089 0.00001 0.00006 -0.00003 0.00003 3.14093 D21 1.62441 0.00000 0.00019 -0.00256 -0.00237 1.62203 D22 3.14111 0.00000 0.00025 -0.00009 0.00016 3.14127 D23 0.00026 0.00000 0.00041 -0.00014 0.00027 0.00053 D24 -1.51623 -0.00001 0.00053 -0.00266 -0.00213 -1.51836 D25 0.56594 -0.00001 0.00487 0.00579 0.01065 0.57659 D26 -1.35420 0.00002 0.00734 0.01737 0.02471 -1.32949 D27 -2.64888 0.00001 0.00595 0.00638 0.01233 -2.63655 D28 2.67492 -0.00001 0.00492 0.00622 0.01114 2.68606 D29 0.75479 0.00002 0.00739 0.01780 0.02519 0.77998 D30 -0.53990 0.00001 0.00600 0.00681 0.01282 -0.52708 D31 -1.55987 -0.00002 0.00494 0.00604 0.01097 -1.54889 D32 2.80318 0.00001 0.00740 0.01762 0.02503 2.82821 D33 1.50850 0.00000 0.00602 0.00663 0.01265 1.52115 D34 -3.06422 0.00000 -0.00181 -0.00046 -0.00227 -3.06649 D35 0.07793 -0.00002 -0.00148 -0.00047 -0.00196 0.07597 D36 -0.00061 0.00001 -0.00059 0.00021 -0.00038 -0.00099 D37 3.14155 0.00000 -0.00027 0.00020 -0.00007 3.14148 D38 3.14152 0.00001 0.00026 -0.00018 0.00008 -3.14158 D39 0.00049 0.00000 0.00058 -0.00020 0.00040 0.00089 Item Value Threshold Converged? Maximum Force 0.000371 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.033219 0.001800 NO RMS Displacement 0.010990 0.001200 NO Predicted change in Energy=-4.946893D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.355415 -2.167305 -1.266189 2 1 0 -2.894857 -1.873892 -2.147181 3 1 0 -2.205136 -1.403579 -0.527207 4 6 0 -1.765703 0.875490 1.700449 5 1 0 -2.269311 0.375927 2.506264 6 1 0 -0.694630 0.802369 1.690581 7 6 0 -2.425534 1.542408 0.775720 8 1 0 -3.496618 1.615125 0.785662 9 1 0 -1.922173 2.042560 -0.029850 10 6 0 -1.531082 4.637946 3.632299 11 1 0 -0.599639 4.522100 4.153889 12 1 0 -1.804599 3.843682 2.964251 13 6 0 -2.291375 5.697066 3.804728 14 1 0 -2.017312 6.491457 4.473190 15 6 0 -1.906620 -3.392786 -1.107431 16 1 0 -2.058871 -4.154711 -1.848534 17 1 0 -3.223487 5.816810 3.284989 18 1 0 -1.366628 -3.689345 -0.227848 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073888 0.000000 3 H 1.073291 1.822422 0.000000 4 C 4.290373 4.861928 3.217097 0.000000 5 H 4.550477 5.206491 3.517487 1.073556 0.000000 6 H 4.507733 5.170280 3.473676 1.073611 1.823955 7 C 4.235124 4.520478 3.228783 1.317301 2.092814 8 H 4.451877 4.597491 3.536118 2.092836 2.449973 9 H 4.408990 4.557170 3.493323 2.092957 3.054512 10 C 8.425327 8.812849 7.365858 4.235937 4.469647 11 H 8.786816 9.267158 7.720360 4.547179 4.763740 12 H 7.371023 7.746357 6.315415 3.226278 3.528602 13 C 9.357703 9.649290 8.318188 5.286957 5.477318 14 H 10.393697 10.704133 9.347238 6.268212 6.428997 15 C 1.314696 2.089194 2.093494 5.110991 5.233884 16 H 2.092092 2.447489 3.055491 6.163129 6.287706 17 H 9.231081 9.421431 8.228238 5.390041 5.578536 18 H 2.091042 3.052080 2.453047 4.971450 4.981631 6 7 8 9 10 6 H 0.000000 7 C 2.093003 0.000000 8 H 3.054601 1.073596 0.000000 9 H 2.450473 1.073530 1.823908 0.000000 10 C 4.379677 4.306094 4.593922 4.505587 0.000000 11 H 4.462433 4.860503 5.309232 5.039930 1.073808 12 H 3.479059 3.235906 3.546216 3.496070 1.073291 13 C 5.565722 5.143351 5.218200 5.309963 1.315109 14 H 6.469785 6.191205 6.290057 6.330806 2.092611 15 C 5.186244 5.307700 5.584897 5.541156 9.332670 16 H 6.241726 6.283178 6.503624 6.460067 10.374436 17 H 5.837968 5.020325 4.896467 5.189079 2.091549 18 H 4.930259 5.431360 5.805296 5.762167 9.179954 11 12 13 14 15 11 H 0.000000 12 H 1.824122 0.000000 13 C 2.089122 2.092458 0.000000 14 H 2.447472 3.054972 1.073783 0.000000 15 C 9.593493 8.303944 10.339378 11.351381 0.000000 16 H 10.651080 9.338194 11.360939 12.381714 1.073753 17 H 3.052186 2.451397 1.073918 1.822588 10.288059 18 H 9.338936 8.193157 10.257755 11.232626 1.073874 16 17 18 16 H 0.000000 17 H 11.275665 0.000000 18 H 1.822742 10.303151 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0857684 0.4044872 0.3956125 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.3280870998 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805692792 A.U. after 9 cycles Convg = 0.5427D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000105214 0.000559153 -0.000072426 2 1 -0.000082503 -0.000048176 -0.000113515 3 1 -0.000065238 0.000065692 0.000011053 4 6 -0.000059552 0.000050052 0.000040950 5 1 0.000030910 -0.000031989 0.000004651 6 1 -0.000001326 -0.000006186 -0.000013091 7 6 0.000038528 -0.000043087 0.000018491 8 1 0.000011194 0.000018670 -0.000001380 9 1 0.000001581 0.000032354 -0.000029596 10 6 -0.000287223 0.000273330 -0.000224442 11 1 0.000109460 -0.000141406 0.000026976 12 1 0.000259991 -0.000271638 0.000126943 13 6 -0.000180478 0.000124090 0.000081183 14 1 0.000025465 0.000006278 -0.000007404 15 6 0.000201911 -0.000531066 0.000201878 16 1 0.000030654 -0.000022343 -0.000013479 17 1 0.000098882 -0.000036590 0.000011283 18 1 -0.000027041 0.000002862 -0.000048075 ------------------------------------------------------------------- Cartesian Forces: Max 0.000559153 RMS 0.000149583 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000600292 RMS 0.000076567 Search for a local minimum. Step number 67 out of a maximum of 96 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 63 65 66 67 DE= -5.59D-07 DEPred=-4.95D-07 R= 1.13D+00 Trust test= 1.13D+00 RLast= 1.63D-01 DXMaxT set to 1.32D+00 ITU= 0 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 ITU= -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00004 0.00042 0.00113 0.00245 Eigenvalues --- 0.00426 0.01103 0.01517 0.02424 0.02586 Eigenvalues --- 0.02716 0.02806 0.03006 0.03169 0.03862 Eigenvalues --- 0.03979 0.05032 0.06010 0.07293 0.08166 Eigenvalues --- 0.08294 0.08640 0.11290 0.12955 0.13494 Eigenvalues --- 0.14310 0.16101 0.16421 0.17001 0.17961 Eigenvalues --- 0.19287 0.27085 0.28346 0.36755 0.37166 Eigenvalues --- 0.37232 0.37240 0.37280 0.37409 0.37938 Eigenvalues --- 0.38458 0.39481 0.44079 0.50756 0.59591 Eigenvalues --- 0.75742 0.83619 1.58964 Eigenvalue 1 is 3.63D-08 Eigenvector: D6 D5 D4 D29 D32 1 0.57723 0.57722 0.57721 -0.00748 -0.00743 D26 D7 D1 D8 D2 1 -0.00738 -0.00530 -0.00530 -0.00529 -0.00529 Eigenvalue 2 is 4.10D-05 Eigenvector: D29 D26 D32 D7 D9 1 0.31998 0.31131 0.30900 0.27386 0.27229 D1 D8 D3 D2 D28 1 0.26821 0.26714 0.26663 0.26148 0.22032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 67 66 65 64 63 RFO step: Lambda=-4.45198159D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.54322 -5.16826 -0.68842 0.11871 2.19474 Iteration 1 RMS(Cart)= 0.02300425 RMS(Int)= 0.03680059 Iteration 2 RMS(Cart)= 0.00044452 RMS(Int)= 0.00010568 Iteration 3 RMS(Cart)= 0.00003717 RMS(Int)= 0.00010371 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010371 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02935 0.00012 0.00007 -0.00003 0.00004 2.02940 R2 2.02823 0.00005 0.00002 -0.00002 0.00000 2.02823 R3 8.10763 0.00001 -0.00011 -0.00087 -0.00098 8.10665 R4 2.48442 0.00060 0.00014 -0.00005 0.00009 2.48451 R5 2.02873 0.00000 0.00004 -0.00004 0.00000 2.02873 R6 2.02883 0.00000 0.00003 -0.00003 -0.00001 2.02883 R7 2.48934 -0.00006 0.00002 -0.00004 -0.00002 2.48932 R8 2.02880 -0.00001 0.00003 -0.00002 0.00001 2.02881 R9 2.02868 0.00004 0.00005 -0.00005 0.00000 2.02868 R10 8.13734 -0.00002 -0.00106 -0.00123 -0.00229 8.13505 R11 2.02920 0.00012 0.00001 0.00001 0.00002 2.02923 R12 2.02823 0.00006 -0.00001 0.00002 0.00001 2.02824 R13 2.48520 0.00012 0.00002 0.00003 0.00005 2.48525 R14 2.02916 0.00001 0.00001 -0.00001 0.00000 2.02916 R15 2.02941 -0.00010 0.00002 -0.00005 -0.00003 2.02938 R16 2.02910 0.00002 0.00002 -0.00002 0.00000 2.02910 R17 2.02933 -0.00005 0.00002 -0.00004 -0.00003 2.02930 A1 2.02724 0.00008 -0.00001 -0.00014 0.00032 2.02756 A2 2.02921 0.00009 -0.00046 -0.00003 -0.00096 2.02825 A3 2.12378 0.00000 0.00003 0.00002 0.00006 2.12383 A4 0.00456 0.00002 0.00138 0.00013 0.00144 0.00600 A5 2.13217 -0.00008 -0.00002 0.00012 -0.00037 2.13179 A6 2.13019 -0.00009 0.00042 0.00001 0.00090 2.13108 A7 1.69564 -0.00001 -0.00285 -0.00095 -0.00380 1.69184 A8 1.65336 0.00001 0.00462 0.00052 0.00514 1.65849 A9 1.37435 -0.00002 -0.00158 0.00025 -0.00133 1.37301 A10 2.02996 -0.00001 -0.00019 0.00017 -0.00002 2.02994 A11 2.12649 0.00003 0.00000 0.00008 0.00008 2.12657 A12 2.12674 -0.00002 0.00018 -0.00025 -0.00006 2.12667 A13 2.12647 0.00000 -0.00003 0.00007 0.00004 2.12651 A14 2.12678 0.00001 0.00024 -0.00025 -0.00003 2.12674 A15 1.36353 0.00001 0.00235 0.00219 0.00454 1.36807 A16 2.02994 -0.00001 -0.00021 0.00019 -0.00001 2.02993 A17 1.72379 -0.00002 -0.00617 -0.00315 -0.00932 1.71447 A18 1.63632 0.00001 0.00380 0.00060 0.00440 1.64072 A19 2.00960 -0.00011 0.00179 0.00008 0.00196 2.01155 A20 0.06593 0.00000 -0.00039 0.00092 0.00054 0.06647 A21 2.14818 0.00006 -0.00169 -0.00023 -0.00200 2.14618 A22 2.03036 -0.00011 0.00034 -0.00024 0.00001 2.03037 A23 2.12313 0.00004 -0.00014 0.00011 -0.00003 2.12310 A24 2.12970 0.00007 -0.00019 0.00013 0.00002 2.12972 A25 2.12924 0.00001 0.00000 0.00001 0.00001 2.12925 A26 2.12719 -0.00004 -0.00005 0.00003 -0.00003 2.12716 A27 2.02675 0.00004 0.00005 -0.00004 0.00001 2.02677 A28 2.12903 0.00002 -0.00003 0.00003 -0.00001 2.12902 A29 2.12702 0.00000 -0.00004 0.00003 0.00000 2.12701 A30 2.02714 -0.00002 0.00007 -0.00006 0.00001 2.02715 D1 2.10388 0.00000 0.00771 0.00796 0.01565 2.11953 D2 -2.13211 -0.00001 0.00791 0.00807 0.01597 -2.11614 D3 -0.01040 -0.00003 0.00730 0.00772 0.01500 0.00460 D4 -3.05493 0.00001 0.35156 -0.00437 0.34720 -2.70773 D5 -1.00773 0.00000 0.35177 -0.00425 0.34751 -0.66022 D6 1.11398 -0.00002 0.35116 -0.00461 0.34655 1.46052 D7 -1.03363 0.00002 0.01026 0.00755 0.01783 -1.01579 D8 1.01357 0.00001 0.01047 0.00766 0.01815 1.03172 D9 3.13528 -0.00001 0.00986 0.00731 0.01718 -3.13072 D10 -0.00087 0.00002 0.00040 -0.00033 0.00005 -0.00082 D11 3.14128 0.00001 0.00019 -0.00017 0.00000 3.14128 D12 3.14127 0.00002 -0.00035 0.00021 -0.00006 3.14120 D13 0.00023 0.00001 -0.00057 0.00037 -0.00012 0.00012 D14 3.13642 0.00000 -0.00229 0.00010 -0.00225 3.13417 D15 -0.00462 -0.00001 -0.00251 0.00026 -0.00230 -0.00692 D16 1.59513 -0.00001 -0.00452 -0.00071 -0.00524 1.58990 D17 -1.54560 -0.00002 -0.00443 -0.00097 -0.00540 -1.55100 D18 -3.06449 -0.00003 -0.01042 -0.00314 -0.01356 -3.07805 D19 -0.00153 0.00002 -0.00015 0.00028 0.00013 -0.00140 D20 3.14093 0.00001 -0.00005 0.00002 -0.00003 3.14089 D21 1.62203 0.00000 -0.00605 -0.00215 -0.00819 1.61384 D22 3.14127 0.00000 -0.00002 0.00011 0.00009 3.14136 D23 0.00053 -0.00001 0.00007 -0.00014 -0.00007 0.00046 D24 -1.51836 -0.00002 -0.00592 -0.00231 -0.00823 -1.52659 D25 0.57659 -0.00001 0.01073 0.00661 0.01736 0.59395 D26 -1.32949 0.00002 0.03440 0.01597 0.05037 -1.27912 D27 -2.63655 0.00001 0.01029 0.00598 0.01628 -2.62027 D28 2.68606 -0.00001 0.01176 0.00727 0.01905 2.70511 D29 0.77998 0.00002 0.03543 0.01663 0.05206 0.83204 D30 -0.52708 0.00001 0.01132 0.00665 0.01797 -0.50911 D31 -1.54889 -0.00002 0.01140 0.00711 0.01850 -1.53039 D32 2.82821 0.00001 0.03507 0.01647 0.05152 2.87973 D33 1.52115 0.00000 0.01096 0.00648 0.01742 1.53858 D34 -3.06649 0.00000 0.00026 0.00104 0.00130 -3.06519 D35 0.07597 -0.00002 0.00011 0.00092 0.00104 0.07701 D36 -0.00099 0.00002 -0.00016 0.00037 0.00023 -0.00076 D37 3.14148 0.00000 -0.00030 0.00026 -0.00004 3.14144 D38 -3.14158 0.00001 0.00026 -0.00021 0.00003 -3.14155 D39 0.00089 -0.00002 0.00012 -0.00033 -0.00023 0.00066 Item Value Threshold Converged? Maximum Force 0.000600 0.000450 NO RMS Force 0.000077 0.000300 YES Maximum Displacement 0.067366 0.001800 NO RMS Displacement 0.023039 0.001200 NO Predicted change in Energy=-9.872232D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.357869 -2.164975 -1.266443 2 1 0 -2.887265 -1.864960 -2.151323 3 1 0 -2.197606 -1.401734 -0.529059 4 6 0 -1.738048 0.877432 1.693695 5 1 0 -2.241025 0.378116 2.500060 6 1 0 -0.667082 0.803035 1.682184 7 6 0 -2.398401 1.545519 0.770195 8 1 0 -3.469379 1.619640 0.781738 9 1 0 -1.895564 2.045412 -0.035865 10 6 0 -1.535205 4.644307 3.631040 11 1 0 -0.597573 4.545105 4.144943 12 1 0 -1.798963 3.846351 2.963457 13 6 0 -2.314127 5.688391 3.812014 14 1 0 -2.049803 6.486492 4.479983 15 6 0 -1.932150 -3.397836 -1.101005 16 1 0 -2.094204 -4.159523 -1.840274 17 1 0 -3.252450 5.791491 3.299969 18 1 0 -1.402277 -3.700943 -0.217525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073910 0.000000 3 H 1.073292 1.822621 0.000000 4 C 4.289852 4.860615 3.216586 0.000000 5 H 4.546153 5.204265 3.513590 1.073558 0.000000 6 H 4.512454 5.171381 3.477514 1.073609 1.823944 7 C 4.232884 4.517259 3.227179 1.317291 2.092852 8 H 4.444526 4.591747 3.530481 2.092855 2.450075 9 H 4.410829 4.555178 3.495324 2.092933 3.054527 10 C 8.427837 8.811036 7.368841 4.240731 4.469641 11 H 8.798119 9.272248 7.731189 4.556437 4.771831 12 H 7.371599 7.743672 6.316564 3.229626 3.526870 13 C 9.352432 9.640694 8.314347 5.288144 5.470429 14 H 10.390582 10.696836 9.345398 6.270737 6.424089 15 C 1.314744 2.089287 2.093325 5.111354 5.226938 16 H 2.092133 2.447594 3.055385 6.163335 6.280941 17 H 9.217252 9.405912 8.216851 5.387161 5.564842 18 H 2.091072 3.052147 2.452746 4.972627 4.972674 6 7 8 9 10 6 H 0.000000 7 C 2.092957 0.000000 8 H 3.054589 1.073602 0.000000 9 H 2.450380 1.073532 1.823910 0.000000 10 C 4.393979 4.304884 4.583466 4.508914 0.000000 11 H 4.480301 4.861009 5.302523 5.041071 1.073820 12 H 3.490643 3.234741 3.536726 3.499806 1.073298 13 C 5.578139 5.140345 5.203068 5.315323 1.315136 14 H 6.483925 6.188478 6.275226 6.335602 2.092644 15 C 5.195561 5.306179 5.575200 5.546604 9.339480 16 H 6.250710 6.281289 6.493441 6.465027 10.380520 17 H 5.846883 5.015718 4.877795 5.196348 2.091547 18 H 4.943200 5.430766 5.794829 5.770349 9.190883 11 12 13 14 15 11 H 0.000000 12 H 1.824144 0.000000 13 C 2.089139 2.092499 0.000000 14 H 2.447490 3.055015 1.073785 0.000000 15 C 9.612043 8.307577 10.336497 11.351705 0.000000 16 H 10.669267 9.341147 11.356854 12.380842 1.073754 17 H 3.052184 2.451414 1.073904 1.822586 10.274020 18 H 9.363545 8.199857 10.258082 11.236979 1.073860 16 17 18 16 H 0.000000 17 H 11.259943 0.000000 18 H 1.822738 10.290880 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 13.0812246 0.4044340 0.3956857 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.3278068669 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805694513 A.U. after 9 cycles Convg = 0.9891D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000057990 0.000480580 -0.000034845 2 1 -0.000069401 -0.000042279 -0.000089934 3 1 -0.000088285 0.000095291 -0.000018607 4 6 -0.000045643 0.000044383 0.000048805 5 1 0.000025967 -0.000026972 0.000001985 6 1 0.000000243 -0.000008669 -0.000008288 7 6 0.000024547 -0.000022194 0.000018686 8 1 0.000014227 0.000008768 -0.000005484 9 1 -0.000002098 0.000031134 -0.000029927 10 6 -0.000311370 0.000283542 -0.000190814 11 1 0.000107079 -0.000138522 0.000015335 12 1 0.000270042 -0.000260012 0.000119381 13 6 -0.000144449 0.000099739 0.000059277 14 1 0.000022709 0.000000204 -0.000003760 15 6 0.000161420 -0.000488082 0.000158209 16 1 0.000031302 -0.000025158 -0.000011976 17 1 0.000086102 -0.000034532 0.000011834 18 1 -0.000024402 0.000002777 -0.000039879 ------------------------------------------------------------------- Cartesian Forces: Max 0.000488082 RMS 0.000137123 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000546556 RMS 0.000068774 Search for a local minimum. Step number 68 out of a maximum of 96 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 62 63 65 67 68 DE= -1.72D-06 DEPred=-9.87D-07 R= 1.74D+00 SS= 1.41D+00 RLast= 6.11D-01 DXNew= 2.2191D+00 1.8333D+00 Trust test= 1.74D+00 RLast= 6.11D-01 DXMaxT set to 1.83D+00 ITU= 1 0 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 ITU= 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00002 0.00020 0.00104 0.00246 Eigenvalues --- 0.00416 0.01102 0.01526 0.02356 0.02561 Eigenvalues --- 0.02722 0.02820 0.03007 0.03164 0.03837 Eigenvalues --- 0.03966 0.05019 0.05960 0.07283 0.08175 Eigenvalues --- 0.08274 0.08494 0.11321 0.12001 0.13481 Eigenvalues --- 0.14079 0.16049 0.16333 0.16711 0.17924 Eigenvalues --- 0.19388 0.25285 0.28263 0.36733 0.37160 Eigenvalues --- 0.37231 0.37236 0.37278 0.37396 0.37919 Eigenvalues --- 0.38405 0.39468 0.43556 0.48385 0.59586 Eigenvalues --- 0.75313 0.82878 1.01145 Eigenvalue 1 is 1.62D-07 Eigenvector: D6 D4 D5 D29 D32 1 0.57481 0.57447 0.57423 -0.04353 -0.04319 D26 D8 D7 D30 D9 1 -0.04244 -0.01948 -0.01923 -0.01920 -0.01890 Eigenvalue 2 is 1.64D-05 Eigenvector: D29 D32 D26 D7 D8 1 0.42227 0.41534 0.41031 0.21087 0.21022 D9 D1 D2 D28 D3 1 0.20706 0.19775 0.19711 0.19553 0.19395 En-DIIS/RFO-DIIS IScMMF= 0 using points: 68 67 66 65 64 RFO step: Lambda=-5.42545099D-07. DidBck=F Rises=F RFO-DIIS coefs: 4.91784 -4.74427 0.96462 -1.18006 1.04187 Iteration 1 RMS(Cart)= 0.09218589 RMS(Int)= 0.01349832 Iteration 2 RMS(Cart)= 0.00344995 RMS(Int)= 0.00023709 Iteration 3 RMS(Cart)= 0.00001175 RMS(Int)= 0.00022935 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00022935 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02940 0.00010 0.00017 0.00002 0.00019 2.02959 R2 2.02823 0.00004 0.00000 0.00001 0.00001 2.02824 R3 8.10665 0.00002 -0.00908 -0.00003 -0.00911 8.09754 R4 2.48451 0.00055 0.00066 0.00003 0.00069 2.48520 R5 2.02873 0.00000 0.00006 -0.00005 0.00002 2.02875 R6 2.02883 0.00000 0.00003 -0.00002 0.00002 2.02884 R7 2.48932 -0.00005 0.00000 -0.00002 -0.00001 2.48931 R8 2.02881 -0.00001 0.00009 -0.00008 0.00000 2.02882 R9 2.02868 0.00004 0.00008 0.00001 0.00009 2.02877 R10 8.13505 -0.00002 -0.01357 -0.00074 -0.01431 8.12074 R11 2.02923 0.00011 0.00017 0.00013 0.00031 2.02953 R12 2.02824 0.00005 0.00005 0.00005 0.00011 2.02835 R13 2.48525 0.00008 0.00015 -0.00018 -0.00003 2.48522 R14 2.02916 0.00000 0.00001 -0.00005 -0.00003 2.02913 R15 2.02938 -0.00008 -0.00021 0.00005 -0.00016 2.02923 R16 2.02910 0.00002 0.00005 -0.00001 0.00004 2.02914 R17 2.02930 -0.00005 -0.00018 0.00007 -0.00011 2.02919 A1 2.02756 0.00007 -0.00018 0.00027 -0.00063 2.02692 A2 2.02825 0.00006 -0.00192 0.00032 -0.00089 2.02736 A3 2.12383 -0.00001 0.00044 -0.00038 0.00005 2.12389 A4 0.00600 -0.00002 0.00671 -0.00055 0.00525 0.01126 A5 2.13179 -0.00006 -0.00026 0.00011 0.00058 2.13238 A6 2.13108 -0.00006 0.00145 0.00007 0.00078 2.13186 A7 1.69184 -0.00001 -0.01311 -0.00139 -0.01447 1.67736 A8 1.65849 0.00001 0.01778 0.00298 0.02076 1.67926 A9 1.37301 -0.00001 -0.00487 -0.00133 -0.00621 1.36681 A10 2.02994 -0.00001 -0.00012 -0.00007 -0.00010 2.02985 A11 2.12657 0.00002 0.00061 -0.00027 0.00024 2.12680 A12 2.12667 -0.00001 -0.00049 0.00034 -0.00014 2.12653 A13 2.12651 -0.00001 0.00024 -0.00025 0.00016 2.12667 A14 2.12674 0.00002 -0.00023 0.00039 -0.00020 2.12654 A15 1.36807 -0.00001 0.01728 0.00036 0.01763 1.38571 A16 2.02993 -0.00001 -0.00001 -0.00014 0.00004 2.02997 A17 1.71447 -0.00001 -0.03471 -0.00247 -0.03719 1.67728 A18 1.64072 0.00001 0.01589 0.00241 0.01838 1.65910 A19 2.01155 -0.00011 0.00576 0.00104 0.00712 2.01868 A20 0.06647 0.00000 0.00428 -0.00146 0.00328 0.06974 A21 2.14618 0.00006 -0.00650 -0.00112 -0.00795 2.13823 A22 2.03037 -0.00011 -0.00071 -0.00033 -0.00137 2.02900 A23 2.12310 0.00005 0.00035 0.00013 0.00047 2.12356 A24 2.12972 0.00006 0.00036 0.00020 0.00090 2.13062 A25 2.12925 0.00000 -0.00001 -0.00018 -0.00019 2.12907 A26 2.12716 -0.00004 -0.00029 0.00014 -0.00015 2.12702 A27 2.02677 0.00004 0.00029 0.00004 0.00034 2.02710 A28 2.12902 0.00003 0.00005 0.00003 0.00007 2.12910 A29 2.12701 0.00000 -0.00012 0.00004 -0.00008 2.12694 A30 2.02715 -0.00002 0.00007 -0.00007 0.00000 2.02715 D1 2.11953 0.00001 0.06114 0.00431 0.06544 2.18497 D2 -2.11614 0.00000 0.06217 0.00455 0.06662 -2.04952 D3 0.00460 -0.00002 0.05855 0.00439 0.06282 0.06742 D4 -2.70773 0.00001 0.15838 -0.01457 0.14388 -2.56385 D5 -0.66022 0.00000 0.15941 -0.01433 0.14505 -0.51516 D6 1.46052 -0.00001 0.15578 -0.01449 0.14126 1.60178 D7 -1.01579 0.00001 0.06842 0.00387 0.07244 -0.94336 D8 1.03172 0.00000 0.06945 0.00412 0.07361 1.10533 D9 -3.13072 -0.00001 0.06583 0.00395 0.06981 -3.06091 D10 -0.00082 0.00003 0.00060 0.00028 0.00078 -0.00004 D11 3.14128 0.00002 0.00022 0.00022 0.00034 -3.14157 D12 3.14120 0.00000 -0.00080 0.00008 -0.00036 3.14085 D13 0.00012 -0.00002 -0.00118 0.00003 -0.00080 -0.00068 D14 3.13417 0.00002 -0.00708 0.00074 -0.00660 3.12757 D15 -0.00692 0.00001 -0.00747 0.00069 -0.00704 -0.01396 D16 1.58990 -0.00001 -0.01817 -0.00280 -0.02098 1.56892 D17 -1.55100 -0.00002 -0.01890 -0.00245 -0.02135 -1.57235 D18 -3.07805 -0.00002 -0.04896 -0.00548 -0.05444 -3.13249 D19 -0.00140 0.00001 0.00056 -0.00037 0.00018 -0.00121 D20 3.14089 0.00001 -0.00017 -0.00002 -0.00019 3.14071 D21 1.61384 0.00000 -0.03023 -0.00305 -0.03327 1.58057 D22 3.14136 0.00000 0.00015 -0.00014 0.00001 3.14137 D23 0.00046 -0.00001 -0.00058 0.00021 -0.00036 0.00010 D24 -1.52659 -0.00001 -0.03064 -0.00282 -0.03345 -1.56004 D25 0.59395 -0.00001 0.06335 0.00604 0.06955 0.66349 D26 -1.27912 0.00002 0.18504 0.02132 0.20652 -1.07259 D27 -2.62027 0.00001 0.05731 0.00674 0.06425 -2.55602 D28 2.70511 -0.00001 0.06976 0.00617 0.07592 2.78103 D29 0.83204 0.00002 0.19145 0.02146 0.21290 1.04494 D30 -0.50911 0.00001 0.06371 0.00688 0.07062 -0.43848 D31 -1.53039 -0.00002 0.06764 0.00613 0.07358 -1.45681 D32 2.87973 0.00001 0.18933 0.02142 0.21056 3.09029 D33 1.53858 0.00000 0.06159 0.00684 0.06829 1.60686 D34 -3.06519 0.00000 0.00745 -0.00142 0.00591 -3.05928 D35 0.07701 -0.00001 0.00627 -0.00100 0.00514 0.08216 D36 -0.00076 0.00002 0.00121 -0.00063 0.00054 -0.00022 D37 3.14144 0.00000 0.00003 -0.00022 -0.00023 3.14122 D38 -3.14155 0.00000 0.00011 -0.00001 0.00025 -3.14130 D39 0.00066 -0.00001 -0.00107 0.00040 -0.00052 0.00014 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000069 0.000300 YES Maximum Displacement 0.276282 0.001800 NO RMS Displacement 0.092313 0.001200 NO Predicted change in Energy=-4.720662D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367560 -2.151253 -1.264997 2 1 0 -2.853778 -1.829984 -2.167149 3 1 0 -2.171471 -1.388194 -0.536123 4 6 0 -1.626863 0.885348 1.666203 5 1 0 -2.126518 0.387257 2.475397 6 1 0 -0.556322 0.806321 1.647449 7 6 0 -2.290312 1.557232 0.747703 8 1 0 -3.360850 1.636169 0.766219 9 1 0 -1.790347 2.055911 -0.060954 10 6 0 -1.553397 4.664851 3.622859 11 1 0 -0.594496 4.634023 4.105554 12 1 0 -1.776364 3.852617 2.957538 13 6 0 -2.403328 5.645186 3.837570 14 1 0 -2.178678 6.457191 4.503270 15 6 0 -2.034637 -3.408441 -1.069670 16 1 0 -2.232873 -4.169553 -1.800702 17 1 0 -3.362716 5.679367 3.356430 18 1 0 -1.548479 -3.732727 -0.168815 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074011 0.000000 3 H 1.073297 1.822352 0.000000 4 C 4.285033 4.855196 3.211826 0.000000 5 H 4.526884 5.195989 3.496212 1.073566 0.000000 6 H 4.528815 5.174898 3.491789 1.073617 1.823904 7 C 4.220164 4.504118 3.215255 1.317284 2.092988 8 H 4.411012 4.569024 3.501069 2.092944 2.450439 9 H 4.413969 4.546111 3.497556 2.092849 3.054586 10 C 8.426937 8.797617 7.370108 4.256588 4.465753 11 H 8.833263 9.286256 7.765250 4.590074 4.799951 12 H 7.363814 7.727560 6.310933 3.239535 3.516218 13 C 9.317828 9.598840 8.285613 5.289026 5.438562 14 H 10.364067 10.659621 9.324462 6.276853 6.399929 15 C 1.315109 2.089731 2.093990 5.107632 5.194542 16 H 2.092524 2.448140 3.055960 6.159440 6.249868 17 H 9.146941 9.335914 8.156068 5.371469 5.505528 18 H 2.091308 3.052470 2.453542 4.969914 4.929529 6 7 8 9 10 6 H 0.000000 7 C 2.092876 0.000000 8 H 3.054601 1.073603 0.000000 9 H 2.450088 1.073579 1.823973 0.000000 10 C 4.447994 4.297309 4.538744 4.520309 0.000000 11 H 4.549180 4.859795 5.271717 5.043462 1.073981 12 H 3.533377 3.227431 3.496444 3.512782 1.073355 13 C 5.623404 5.125566 5.140259 5.334522 1.315120 14 H 6.536060 6.174654 6.213319 6.352496 2.092506 15 C 5.228037 5.293970 5.529686 5.562044 9.350373 16 H 6.281711 6.268471 6.447311 6.479117 10.388619 17 H 5.877332 4.994748 4.801734 5.223054 2.091378 18 H 4.988602 5.419777 5.743172 5.794693 9.213910 11 12 13 14 15 11 H 0.000000 12 H 1.823554 0.000000 13 C 2.089531 2.093047 0.000000 14 H 2.447806 3.055315 1.073767 0.000000 15 C 9.671514 8.307110 10.304616 11.331774 0.000000 16 H 10.727120 9.338333 11.320259 12.355998 1.073777 17 H 3.052372 2.452069 1.073821 1.822690 10.195215 18 H 9.443666 8.207525 10.233628 11.227643 1.073802 16 17 18 16 H 0.000000 17 H 11.174694 0.000000 18 H 1.822709 10.213047 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.7947473 0.4053465 0.3972700 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.3939117185 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805700527 A.U. after 11 cycles Convg = 0.8043D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000046609 0.000083973 -0.000050208 2 1 -0.000009235 -0.000106425 -0.000072905 3 1 -0.000029799 0.000012683 0.000011615 4 6 -0.000009396 0.000031445 0.000069233 5 1 0.000008422 -0.000015444 -0.000009376 6 1 -0.000010111 -0.000004350 0.000007445 7 6 0.000034625 0.000037697 0.000005644 8 1 0.000012167 -0.000011983 -0.000012353 9 1 -0.000037294 0.000017098 -0.000012824 10 6 -0.000100913 0.000075030 -0.000115186 11 1 0.000005074 -0.000027609 0.000008243 12 1 0.000178767 -0.000149944 0.000083361 13 6 -0.000046990 0.000052055 0.000003469 14 1 -0.000008988 0.000005740 0.000011032 15 6 0.000036269 0.000008052 0.000063899 16 1 0.000015019 0.000003676 -0.000003936 17 1 0.000019466 -0.000009457 0.000012953 18 1 -0.000010474 -0.000002236 -0.000000105 ------------------------------------------------------------------- Cartesian Forces: Max 0.000178767 RMS 0.000051640 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000117529 RMS 0.000029304 Search for a local minimum. Step number 69 out of a maximum of 96 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 68 69 DE= -6.01D-06 DEPred=-4.72D-06 R= 1.27D+00 SS= 1.41D+00 RLast= 5.11D-01 DXNew= 3.0832D+00 1.5338D+00 Trust test= 1.27D+00 RLast= 5.11D-01 DXMaxT set to 1.83D+00 ITU= 1 1 0 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 ITU= -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00002 0.00019 0.00120 0.00246 Eigenvalues --- 0.00408 0.01121 0.01527 0.02348 0.02552 Eigenvalues --- 0.02764 0.02782 0.03021 0.03173 0.03801 Eigenvalues --- 0.03952 0.04983 0.05976 0.07360 0.08152 Eigenvalues --- 0.08201 0.08404 0.10392 0.12045 0.13490 Eigenvalues --- 0.14046 0.15896 0.16115 0.16528 0.17920 Eigenvalues --- 0.19384 0.24607 0.28186 0.36725 0.37153 Eigenvalues --- 0.37224 0.37233 0.37265 0.37393 0.37932 Eigenvalues --- 0.38419 0.39442 0.42961 0.47498 0.59584 Eigenvalues --- 0.74693 0.82042 0.92649 Eigenvalue 1 is 1.11D-06 Eigenvector: D6 D4 D5 D29 D32 1 0.57625 0.57607 0.57583 -0.02770 -0.02756 D26 D8 D7 D9 D2 1 -0.02710 -0.01505 -0.01481 -0.01463 -0.01318 Eigenvalue 2 is 1.81D-05 Eigenvector: D29 D32 D26 D7 D8 1 0.42584 0.41862 0.41562 0.20881 0.20777 D9 D1 D2 D28 D3 1 0.20458 0.19679 0.19575 0.19422 0.19255 En-DIIS/RFO-DIIS IScMMF= 0 using points: 69 68 67 66 65 RFO step: Lambda=-1.69101813D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03063 1.30804 -1.66668 0.48530 -0.15730 Iteration 1 RMS(Cart)= 0.03665443 RMS(Int)= 0.04092107 Iteration 2 RMS(Cart)= 0.00101710 RMS(Int)= 0.00387970 Iteration 3 RMS(Cart)= 0.00011891 RMS(Int)= 0.00036862 Iteration 4 RMS(Cart)= 0.00000984 RMS(Int)= 0.00036856 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00036856 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02959 0.00003 0.00006 -0.00005 0.00001 2.02960 R2 2.02824 0.00001 0.00000 -0.00002 -0.00001 2.02822 R3 8.09754 0.00004 -0.00185 -0.00044 -0.00229 8.09525 R4 2.48520 0.00001 0.00017 0.00000 0.00017 2.48537 R5 2.02875 0.00000 0.00001 0.00001 0.00001 2.02876 R6 2.02884 -0.00001 0.00000 -0.00001 -0.00001 2.02883 R7 2.48931 -0.00002 -0.00003 0.00002 0.00000 2.48930 R8 2.02882 -0.00001 0.00001 -0.00003 -0.00002 2.02880 R9 2.02877 0.00000 0.00001 0.00001 0.00002 2.02879 R10 8.12074 -0.00003 -0.00363 -0.00110 -0.00474 8.11600 R11 2.02953 0.00001 0.00005 0.00000 0.00005 2.02958 R12 2.02835 0.00002 0.00002 0.00001 0.00004 2.02838 R13 2.48522 0.00006 0.00006 -0.00008 -0.00002 2.48520 R14 2.02913 0.00001 0.00000 0.00000 0.00000 2.02913 R15 2.02923 -0.00002 -0.00005 0.00001 -0.00004 2.02919 R16 2.02914 0.00000 0.00001 0.00001 0.00002 2.02916 R17 2.02919 0.00000 -0.00004 0.00003 -0.00001 2.02918 A1 2.02692 0.00012 0.00039 0.00040 0.00237 2.02930 A2 2.02736 0.00012 -0.00122 0.00055 -0.00225 2.02512 A3 2.12389 -0.00002 0.00009 -0.00023 -0.00016 2.12373 A4 0.01126 -0.00003 0.00194 -0.00037 0.00186 0.01312 A5 2.13238 -0.00010 -0.00048 -0.00017 -0.00222 2.13016 A6 2.13186 -0.00010 0.00111 -0.00032 0.00237 2.13423 A7 1.67736 -0.00002 -0.00520 -0.00084 -0.00602 1.67135 A8 1.67926 -0.00001 0.00704 0.00131 0.00835 1.68761 A9 1.36681 0.00003 -0.00187 -0.00037 -0.00225 1.36456 A10 2.02985 0.00000 -0.00002 -0.00005 0.00001 2.02986 A11 2.12680 0.00000 0.00013 -0.00001 0.00004 2.12685 A12 2.12653 0.00000 -0.00011 0.00006 -0.00005 2.12648 A13 2.12667 -0.00002 0.00006 -0.00030 -0.00011 2.12656 A14 2.12654 0.00003 -0.00006 0.00043 0.00011 2.12665 A15 1.38571 -0.00006 0.00637 -0.00013 0.00624 1.39195 A16 2.02997 -0.00002 0.00000 -0.00013 0.00000 2.02997 A17 1.67728 0.00003 -0.01304 -0.00051 -0.01356 1.66372 A18 1.65910 0.00002 0.00612 0.00073 0.00691 1.66601 A19 2.01868 -0.00002 0.00256 0.00100 0.00373 2.02241 A20 0.06974 0.00003 0.00103 -0.00145 -0.00008 0.06966 A21 2.13823 0.00001 -0.00268 -0.00103 -0.00389 2.13435 A22 2.02900 -0.00002 -0.00011 0.00011 -0.00018 2.02882 A23 2.12356 0.00001 0.00001 0.00015 0.00016 2.12373 A24 2.13062 0.00001 0.00009 -0.00026 0.00002 2.13064 A25 2.12907 0.00002 0.00001 -0.00004 -0.00003 2.12904 A26 2.12702 -0.00001 -0.00005 -0.00003 -0.00008 2.12694 A27 2.02710 0.00000 0.00005 0.00006 0.00011 2.02721 A28 2.12910 0.00000 0.00000 0.00006 0.00006 2.12916 A29 2.12694 0.00000 -0.00001 -0.00005 -0.00006 2.12688 A30 2.02715 0.00000 0.00001 -0.00002 0.00000 2.02714 D1 2.18497 0.00001 0.02213 0.00355 0.02586 2.21083 D2 -2.04952 0.00000 0.02256 0.00359 0.02625 -2.02328 D3 0.06742 0.00001 0.02120 0.00341 0.02472 0.09214 D4 -2.56385 0.00000 0.40077 -0.01116 0.38964 -2.17421 D5 -0.51516 -0.00001 0.40120 -0.01113 0.39003 -0.12513 D6 1.60178 0.00000 0.39985 -0.01130 0.38850 1.99028 D7 -0.94336 0.00000 0.02501 0.00336 0.02830 -0.91505 D8 1.10533 -0.00001 0.02544 0.00339 0.02869 1.13402 D9 -3.06091 -0.00001 0.02408 0.00322 0.02716 -3.03375 D10 -0.00004 0.00001 0.00010 0.00013 0.00040 0.00036 D11 -3.14157 0.00001 0.00001 0.00012 0.00030 -3.14127 D12 3.14085 -0.00001 -0.00007 -0.00011 -0.00075 3.14010 D13 -0.00068 -0.00001 -0.00016 -0.00012 -0.00085 -0.00153 D14 3.12757 0.00003 -0.00293 0.00034 -0.00219 3.12537 D15 -0.01396 0.00002 -0.00303 0.00033 -0.00230 -0.01626 D16 1.56892 -0.00001 -0.00717 -0.00134 -0.00852 1.56040 D17 -1.57235 -0.00001 -0.00742 -0.00126 -0.00868 -1.58103 D18 -3.13249 0.00000 -0.01881 -0.00197 -0.02078 3.12992 D19 -0.00121 0.00000 0.00020 -0.00011 0.00009 -0.00112 D20 3.14071 0.00000 -0.00005 -0.00002 -0.00008 3.14063 D21 1.58057 0.00001 -0.01144 -0.00073 -0.01217 1.56840 D22 3.14137 0.00000 0.00010 -0.00002 0.00008 3.14145 D23 0.00010 0.00000 -0.00015 0.00006 -0.00008 0.00002 D24 -1.56004 0.00001 -0.01154 -0.00064 -0.01218 -1.57222 D25 0.66349 0.00001 0.02403 0.00508 0.02921 0.69270 D26 -1.07259 0.00003 0.07007 0.01515 0.08534 -0.98725 D27 -2.55602 0.00002 0.02235 0.00681 0.02931 -2.52670 D28 2.78103 -0.00001 0.02639 0.00485 0.03122 2.81225 D29 1.04494 0.00001 0.07244 0.01493 0.08736 1.13230 D30 -0.43848 0.00000 0.02471 0.00659 0.03133 -0.40716 D31 -1.45681 -0.00002 0.02562 0.00476 0.03023 -1.42658 D32 3.09029 0.00000 0.07166 0.01483 0.08636 -3.10653 D33 1.60686 -0.00001 0.02394 0.00650 0.03033 1.63720 D34 -3.05928 0.00000 0.00207 -0.00205 -0.00007 -3.05935 D35 0.08216 0.00001 0.00169 -0.00156 0.00002 0.08218 D36 -0.00022 0.00001 0.00039 -0.00018 0.00018 -0.00004 D37 3.14122 0.00002 0.00000 0.00031 0.00028 3.14149 D38 -3.14130 -0.00003 0.00001 -0.00039 -0.00025 -3.14155 D39 0.00014 -0.00002 -0.00038 0.00010 -0.00015 -0.00001 Item Value Threshold Converged? Maximum Force 0.000118 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.111891 0.001800 NO RMS Displacement 0.036702 0.001200 NO Predicted change in Energy=-5.176699D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370366 -2.146225 -1.262876 2 1 0 -2.838399 -1.816677 -2.171642 3 1 0 -2.159736 -1.386612 -0.534471 4 6 0 -1.584638 0.889915 1.655276 5 1 0 -2.083712 0.392580 2.465301 6 1 0 -0.514262 0.809225 1.634714 7 6 0 -2.248528 1.562864 0.737877 8 1 0 -3.318896 1.643492 0.758293 9 1 0 -1.749196 2.060868 -0.071599 10 6 0 -1.559568 4.673372 3.618050 11 1 0 -0.593933 4.671327 4.088200 12 1 0 -1.765112 3.856772 2.952431 13 6 0 -2.437636 5.625053 3.847872 14 1 0 -2.230442 6.441324 4.514015 15 6 0 -2.075337 -3.411304 -1.057254 16 1 0 -2.287701 -4.170725 -1.786088 17 1 0 -3.403838 5.630077 3.379387 18 1 0 -1.607689 -3.744006 -0.149703 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074017 0.000000 3 H 1.073290 1.823697 0.000000 4 C 4.283822 4.852099 3.210655 0.000000 5 H 4.519625 5.191494 3.488543 1.073573 0.000000 6 H 4.536060 5.175454 3.497806 1.073610 1.823909 7 C 4.216064 4.498282 3.213434 1.317282 2.093017 8 H 4.398498 4.559404 3.492337 2.092871 2.450375 9 H 4.416404 4.542235 3.502558 2.092919 3.054660 10 C 8.425422 8.790716 7.370688 4.262354 4.464162 11 H 8.846962 9.290718 7.779424 4.604312 4.812578 12 H 7.360104 7.719851 6.309302 3.243058 3.512752 13 C 9.301453 9.579901 8.273185 5.287401 5.423609 14 H 10.350751 10.642472 9.314977 6.277547 6.387962 15 C 1.315199 2.089727 2.092799 5.108727 5.184400 16 H 2.092650 2.448155 3.055194 6.160143 6.240166 17 H 9.115347 9.305256 8.130190 5.362013 5.478107 18 H 2.091348 3.052456 2.451553 4.973098 4.916929 6 7 8 9 10 6 H 0.000000 7 C 2.092837 0.000000 8 H 3.054519 1.073595 0.000000 9 H 2.450138 1.073589 1.823974 0.000000 10 C 4.467429 4.294802 4.522568 4.524892 0.000000 11 H 4.576218 4.860544 5.261320 5.045102 1.074009 12 H 3.548034 3.224896 3.482399 3.517141 1.073374 13 C 5.638230 5.119493 5.116146 5.342248 1.315111 14 H 6.554097 6.169191 6.189457 6.359862 2.092481 15 C 5.243712 5.291015 5.513040 5.569790 9.353421 16 H 6.296577 6.264661 6.429802 6.485539 10.390041 17 H 5.885078 4.985433 4.771814 5.233201 2.091310 18 H 5.011152 5.418610 5.725191 5.807124 9.222285 11 12 13 14 15 11 H 0.000000 12 H 1.823493 0.000000 13 C 2.089639 2.093065 0.000000 14 H 2.447932 3.055321 1.073767 0.000000 15 C 9.695317 8.306549 10.288210 11.319779 0.000000 16 H 10.749790 9.336347 11.301383 12.341400 1.073786 17 H 3.052406 2.452005 1.073802 1.822735 10.158507 18 H 9.476568 8.210959 10.220014 11.219583 1.073795 16 17 18 16 H 0.000000 17 H 11.134793 0.000000 18 H 1.822708 10.176151 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5832292 0.4058002 0.3981050 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.4195879495 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805699918 A.U. after 10 cycles Convg = 0.9694D-09 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000023940 -0.000265054 0.000211781 2 1 0.000036758 0.000019404 0.000012283 3 1 -0.000113784 0.000233790 -0.000200640 4 6 0.000008849 0.000038481 0.000062406 5 1 0.000007108 -0.000008964 -0.000013054 6 1 -0.000005364 -0.000009458 0.000015210 7 6 0.000019238 0.000048897 0.000023322 8 1 0.000001214 -0.000014362 -0.000027428 9 1 -0.000037282 0.000005825 -0.000004100 10 6 -0.000076209 0.000012007 -0.000097140 11 1 -0.000012184 -0.000001701 -0.000002551 12 1 0.000177354 -0.000126787 0.000075495 13 6 -0.000029200 0.000045602 0.000012842 14 1 -0.000015883 0.000009473 0.000005616 15 6 -0.000003301 0.000013990 -0.000084873 16 1 0.000028537 -0.000004326 -0.000002715 17 1 0.000006892 0.000004921 0.000008312 18 1 -0.000016683 -0.000001739 0.000005232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265054 RMS 0.000076760 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000079334 RMS 0.000026164 Search for a local minimum. Step number 70 out of a maximum of 96 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 69 70 DE= 6.10D-07 DEPred=-5.18D-07 R=-1.18D+00 Trust test=-1.18D+00 RLast= 6.99D-01 DXMaxT set to 9.17D-01 ITU= -1 1 1 0 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 ITU= 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00001 0.00019 0.00131 0.00247 Eigenvalues --- 0.00413 0.01127 0.01590 0.02360 0.02549 Eigenvalues --- 0.02739 0.02788 0.03026 0.03164 0.03775 Eigenvalues --- 0.03949 0.04766 0.05931 0.07354 0.07942 Eigenvalues --- 0.08119 0.08222 0.09702 0.12042 0.13471 Eigenvalues --- 0.14138 0.16011 0.16195 0.16590 0.17969 Eigenvalues --- 0.19250 0.26681 0.28151 0.36725 0.37146 Eigenvalues --- 0.37222 0.37233 0.37265 0.37409 0.37937 Eigenvalues --- 0.38583 0.39471 0.43231 0.47588 0.59588 Eigenvalues --- 0.74297 0.81934 0.92372 Eigenvalue 1 is 2.41D-06 Eigenvector: D6 D4 D5 D29 D32 1 0.57163 0.57098 0.57033 -0.06808 -0.06756 D26 D8 D7 D9 D30 1 -0.06652 -0.02792 -0.02727 -0.02662 -0.02597 Eigenvalue 2 is 1.11D-05 Eigenvector: D29 D32 D26 D8 D7 1 0.43450 0.42799 0.42456 0.19514 0.19512 D9 D28 D2 D1 D30 1 0.19051 0.18744 0.18300 0.18298 0.18105 En-DIIS/RFO-DIIS IScMMF= 0 using points: 70 69 68 67 66 RFO step: Lambda=-1.62364146D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.50138 0.74152 -0.38290 0.41223 -0.27223 Iteration 1 RMS(Cart)= 0.00877436 RMS(Int)= 0.00005687 Iteration 2 RMS(Cart)= 0.00006866 RMS(Int)= 0.00003926 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003926 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02960 -0.00002 0.00002 -0.00003 -0.00001 2.02958 R2 2.02822 0.00001 0.00000 0.00000 0.00000 2.02822 R3 8.09525 0.00005 -0.00065 0.00013 -0.00053 8.09472 R4 2.48537 -0.00002 -0.00002 -0.00001 -0.00003 2.48534 R5 2.02876 -0.00001 0.00000 0.00000 0.00000 2.02876 R6 2.02883 0.00000 0.00001 -0.00002 -0.00001 2.02882 R7 2.48930 -0.00002 0.00001 -0.00001 0.00000 2.48930 R8 2.02880 0.00000 0.00001 -0.00001 0.00000 2.02880 R9 2.02879 -0.00001 0.00000 -0.00001 -0.00001 2.02878 R10 8.11600 -0.00003 -0.00073 -0.00050 -0.00123 8.11477 R11 2.02958 -0.00001 0.00001 -0.00002 -0.00001 2.02957 R12 2.02838 0.00002 -0.00001 0.00002 0.00002 2.02840 R13 2.48520 0.00007 0.00000 0.00001 0.00000 2.48520 R14 2.02913 0.00001 -0.00001 0.00001 0.00000 2.02913 R15 2.02919 -0.00001 0.00000 -0.00003 -0.00002 2.02917 R16 2.02916 0.00000 0.00000 0.00000 0.00000 2.02916 R17 2.02918 0.00000 0.00000 -0.00001 -0.00001 2.02916 A1 2.02930 -0.00005 -0.00150 0.00000 -0.00140 2.02790 A2 2.02512 -0.00002 0.00098 0.00037 0.00125 2.02637 A3 2.12373 -0.00003 0.00009 -0.00005 0.00003 2.12376 A4 0.01312 -0.00008 0.00045 -0.00039 -0.00008 0.01304 A5 2.13016 0.00007 0.00142 0.00005 0.00137 2.13153 A6 2.13423 0.00005 -0.00107 -0.00031 -0.00128 2.13295 A7 1.67135 -0.00002 -0.00048 -0.00081 -0.00128 1.67007 A8 1.68761 -0.00001 0.00077 0.00065 0.00142 1.68903 A9 1.36456 0.00004 -0.00026 0.00012 -0.00014 1.36442 A10 2.02986 -0.00001 -0.00002 -0.00001 0.00000 2.02985 A11 2.12685 0.00000 -0.00002 0.00012 0.00007 2.12692 A12 2.12648 0.00001 0.00004 -0.00011 -0.00007 2.12641 A13 2.12656 -0.00001 0.00008 -0.00019 -0.00006 2.12650 A14 2.12665 0.00003 -0.00010 0.00029 0.00009 2.12675 A15 1.39195 -0.00007 0.00097 0.00052 0.00149 1.39344 A16 2.02997 -0.00002 0.00001 -0.00009 -0.00003 2.02994 A17 1.66372 0.00005 -0.00172 -0.00095 -0.00267 1.66105 A18 1.66601 0.00003 0.00072 0.00034 0.00108 1.66709 A19 2.02241 0.00000 0.00024 0.00070 0.00094 2.02335 A20 0.06966 0.00003 0.00014 -0.00039 -0.00009 0.06957 A21 2.13435 0.00001 -0.00025 -0.00078 -0.00103 2.13331 A22 2.02882 0.00000 -0.00004 0.00006 0.00002 2.02884 A23 2.12373 -0.00001 -0.00004 0.00014 0.00010 2.12383 A24 2.13064 0.00001 0.00008 -0.00021 -0.00012 2.13051 A25 2.12904 0.00002 -0.00002 0.00005 0.00003 2.12906 A26 2.12694 0.00000 0.00004 -0.00005 -0.00001 2.12693 A27 2.02721 -0.00002 -0.00002 0.00001 -0.00002 2.02719 A28 2.12916 0.00002 -0.00003 0.00006 0.00003 2.12919 A29 2.12688 -0.00001 0.00003 -0.00003 -0.00001 2.12687 A30 2.02714 -0.00001 0.00000 -0.00003 -0.00002 2.02712 D1 2.21083 0.00003 0.00303 0.00548 0.00852 2.21935 D2 -2.02328 0.00002 0.00312 0.00543 0.00853 -2.01475 D3 0.09214 0.00003 0.00303 0.00520 0.00821 0.10035 D4 -2.17421 0.00000 -0.18390 -0.01442 -0.19830 -2.37251 D5 -0.12513 -0.00001 -0.18381 -0.01447 -0.19829 -0.32343 D6 1.99028 0.00000 -0.18390 -0.01469 -0.19861 1.79167 D7 -0.91505 -0.00002 0.00348 0.00479 0.00829 -0.90676 D8 1.13402 -0.00003 0.00356 0.00474 0.00830 1.14232 D9 -3.03375 -0.00002 0.00347 0.00452 0.00799 -3.02576 D10 0.00036 0.00001 -0.00010 -0.00012 -0.00023 0.00014 D11 -3.14127 0.00001 -0.00010 -0.00006 -0.00018 -3.14144 D12 3.14010 -0.00003 0.00029 0.00026 0.00060 3.14071 D13 -0.00153 -0.00003 0.00029 0.00032 0.00066 -0.00087 D14 3.12537 0.00006 -0.00055 0.00061 0.00002 3.12539 D15 -0.01626 0.00006 -0.00056 0.00067 0.00007 -0.01618 D16 1.56040 -0.00001 -0.00075 -0.00083 -0.00159 1.55881 D17 -1.58103 -0.00001 -0.00071 -0.00093 -0.00164 -1.58267 D18 3.12992 0.00001 -0.00223 -0.00160 -0.00383 3.12609 D19 -0.00112 0.00000 -0.00004 0.00009 0.00005 -0.00108 D20 3.14063 -0.00001 0.00001 -0.00001 0.00000 3.14062 D21 1.56840 0.00001 -0.00151 -0.00068 -0.00220 1.56620 D22 3.14145 0.00000 -0.00001 0.00004 0.00004 3.14148 D23 0.00002 0.00000 0.00004 -0.00005 -0.00002 0.00000 D24 -1.57222 0.00002 -0.00148 -0.00073 -0.00221 -1.57442 D25 0.69270 0.00001 0.00280 0.00581 0.00864 0.70134 D26 -0.98725 0.00002 0.00728 0.01449 0.02182 -0.96543 D27 -2.52670 0.00001 0.00207 0.00674 0.00886 -2.51784 D28 2.81225 0.00000 0.00324 0.00576 0.00899 2.82124 D29 1.13230 0.00001 0.00772 0.01444 0.02216 1.15446 D30 -0.40716 0.00000 0.00251 0.00669 0.00921 -0.39795 D31 -1.42658 -0.00001 0.00320 0.00557 0.00871 -1.41788 D32 -3.10653 0.00000 0.00768 0.01425 0.02188 -3.08465 D33 1.63720 -0.00001 0.00247 0.00650 0.00893 1.64612 D34 -3.05935 0.00001 0.00067 -0.00082 -0.00020 -3.05955 D35 0.08218 0.00001 0.00056 -0.00069 -0.00017 0.08201 D36 -0.00004 0.00001 -0.00009 0.00018 0.00007 0.00003 D37 3.14149 0.00001 -0.00021 0.00032 0.00009 3.14159 D38 -3.14155 -0.00003 0.00020 -0.00038 -0.00011 3.14153 D39 -0.00001 -0.00002 0.00009 -0.00024 -0.00008 -0.00010 Item Value Threshold Converged? Maximum Force 0.000079 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.029769 0.001800 NO RMS Displacement 0.008830 0.001200 NO Predicted change in Energy=-1.506167D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370216 -2.145035 -1.263380 2 1 0 -2.831559 -1.815144 -2.175428 3 1 0 -2.158088 -1.383501 -0.537420 4 6 0 -1.576206 0.890832 1.652405 5 1 0 -2.075244 0.393480 2.462443 6 1 0 -0.505876 0.809677 1.631485 7 6 0 -2.240011 1.564349 0.735364 8 1 0 -3.310335 1.645472 0.756151 9 1 0 -1.740739 2.062378 -0.074126 10 6 0 -1.560048 4.675274 3.616255 11 1 0 -0.592334 4.680630 4.082069 12 1 0 -1.761888 3.857767 2.950603 13 6 0 -2.445017 5.619290 3.851177 14 1 0 -2.241707 6.436484 4.517388 15 6 0 -2.084531 -3.411380 -1.052512 16 1 0 -2.298439 -4.171642 -1.780013 17 1 0 -3.413312 5.616755 3.387043 18 1 0 -1.623442 -3.744363 -0.141722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074010 0.000000 3 H 1.073289 1.822895 0.000000 4 C 4.283544 4.852888 3.210376 0.000000 5 H 4.518056 5.192290 3.487650 1.073573 0.000000 6 H 4.537217 5.176009 3.499141 1.073605 1.823904 7 C 4.215621 4.499290 3.211932 1.317280 2.093055 8 H 4.396621 4.560619 3.489367 2.092835 2.450381 9 H 4.417340 4.543185 3.501843 2.092965 3.054717 10 C 8.425190 8.791237 7.370171 4.263680 4.464355 11 H 8.850108 9.293303 7.782349 4.608020 4.816832 12 H 7.359439 7.720252 6.308262 3.243840 3.512517 13 C 9.297797 9.578110 8.269292 5.286563 5.419816 14 H 10.347766 10.641009 9.311833 6.277362 6.385014 15 C 1.315185 2.089728 2.093567 5.107249 5.179957 16 H 2.092653 2.448194 3.055727 6.158876 6.236071 17 H 9.108231 9.301216 8.122843 5.358943 5.470640 18 H 2.091325 3.052441 2.452772 4.970528 4.909943 6 7 8 9 10 6 H 0.000000 7 C 2.092793 0.000000 8 H 3.054464 1.073595 0.000000 9 H 2.450154 1.073583 1.823952 0.000000 10 C 4.471401 4.294151 4.519225 4.525349 0.000000 11 H 4.582261 4.860708 5.259415 5.044605 1.074003 12 H 3.550843 3.224228 3.479591 3.517506 1.073383 13 C 5.640893 5.117897 5.110693 5.343747 1.315114 14 H 6.557629 6.167772 6.184065 6.361271 2.092501 15 C 5.245314 5.289475 5.508685 5.571127 9.352349 16 H 6.298027 6.263555 6.426109 6.487225 10.389073 17 H 5.885844 4.982974 4.764796 5.235531 2.091294 18 H 5.013232 5.415889 5.718575 5.808319 9.220449 11 12 13 14 15 11 H 0.000000 12 H 1.823507 0.000000 13 C 2.089696 2.093004 0.000000 14 H 2.448051 3.055295 1.073768 0.000000 15 C 9.699031 8.304789 10.282466 11.314986 0.000000 16 H 10.753489 9.334774 11.295757 12.336645 1.073784 17 H 3.052426 2.451881 1.073788 1.822716 10.148030 18 H 9.480723 8.208167 10.212552 11.213349 1.073787 16 17 18 16 H 0.000000 17 H 11.124483 0.000000 18 H 1.822687 10.162988 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.5228881 0.4059794 0.3983867 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.4299235820 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805701504 A.U. after 9 cycles Convg = 0.4043D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000006063 -0.000113025 0.000041842 2 1 0.000005194 -0.000051215 -0.000040795 3 1 -0.000072779 0.000093811 -0.000067776 4 6 0.000028271 0.000042348 0.000053637 5 1 0.000002954 -0.000004676 -0.000016800 6 1 -0.000000834 -0.000014242 0.000020276 7 6 -0.000008683 0.000049537 0.000033508 8 1 -0.000001307 -0.000014252 -0.000032195 9 1 -0.000027812 0.000004885 -0.000002957 10 6 -0.000098876 -0.000004115 -0.000100723 11 1 -0.000010601 0.000006558 -0.000002898 12 1 0.000188226 -0.000123981 0.000075412 13 6 -0.000012835 0.000050585 0.000023457 14 1 -0.000013304 0.000009058 0.000004742 15 6 0.000008605 0.000060805 0.000002982 16 1 0.000013917 0.000008419 -0.000003619 17 1 -0.000001259 0.000004856 0.000002800 18 1 -0.000004940 -0.000005357 0.000009108 ------------------------------------------------------------------- Cartesian Forces: Max 0.000188226 RMS 0.000049821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000077444 RMS 0.000023673 Search for a local minimum. Step number 71 out of a maximum of 96 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 69 70 71 DE= -1.59D-06 DEPred=-1.51D-06 R= 1.05D+00 SS= 1.41D+00 RLast= 3.47D-01 DXNew= 1.5416D+00 1.0413D+00 Trust test= 1.05D+00 RLast= 3.47D-01 DXMaxT set to 1.04D+00 ITU= 1 -1 1 1 0 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00001 0.00019 0.00132 0.00248 Eigenvalues --- 0.00413 0.00826 0.01252 0.02378 0.02546 Eigenvalues --- 0.02693 0.02791 0.03021 0.03169 0.03785 Eigenvalues --- 0.03940 0.04806 0.05858 0.06829 0.07858 Eigenvalues --- 0.08186 0.08304 0.09582 0.11887 0.13432 Eigenvalues --- 0.13937 0.15992 0.16088 0.16426 0.17693 Eigenvalues --- 0.18263 0.27685 0.28657 0.36726 0.37149 Eigenvalues --- 0.37218 0.37236 0.37292 0.37386 0.37913 Eigenvalues --- 0.38873 0.39488 0.43879 0.47514 0.59575 Eigenvalues --- 0.74225 0.80846 0.92938 Eigenvalue 1 is 3.35D-06 Eigenvector: D6 D4 D5 D29 D32 1 0.57630 0.57603 0.57576 -0.03244 -0.03235 D26 D28 D30 D31 D33 1 -0.03189 -0.01105 -0.01103 -0.01096 -0.01094 Eigenvalue 2 is 1.31D-05 Eigenvector: D29 D32 D26 D7 D8 1 0.43575 0.42891 0.42631 0.19778 0.19698 D9 D28 D1 D2 D31 1 0.19329 0.19182 0.18866 0.18786 0.18497 En-DIIS/RFO-DIIS IScMMF= 0 using points: 71 70 69 68 67 RFO step: Lambda=-1.47751265D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.47451 -0.86857 -0.68051 -0.21311 0.28768 Iteration 1 RMS(Cart)= 0.02593159 RMS(Int)= 0.00058087 Iteration 2 RMS(Cart)= 0.00030484 RMS(Int)= 0.00010339 Iteration 3 RMS(Cart)= 0.00000197 RMS(Int)= 0.00010337 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010337 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02958 0.00002 -0.00004 0.00010 0.00006 2.02964 R2 2.02822 0.00001 -0.00001 0.00002 0.00001 2.02824 R3 8.09472 0.00005 -0.00120 -0.00050 -0.00170 8.09303 R4 2.48534 -0.00006 -0.00001 0.00007 0.00006 2.48540 R5 2.02876 -0.00001 0.00001 -0.00003 -0.00002 2.02874 R6 2.02882 0.00000 -0.00002 0.00004 0.00001 2.02883 R7 2.48930 -0.00002 0.00000 -0.00002 -0.00002 2.48928 R8 2.02880 0.00000 -0.00001 0.00004 0.00003 2.02883 R9 2.02878 -0.00001 -0.00001 -0.00001 -0.00002 2.02876 R10 8.11477 -0.00003 -0.00296 -0.00143 -0.00439 8.11038 R11 2.02957 -0.00001 -0.00001 0.00005 0.00003 2.02961 R12 2.02840 0.00001 0.00003 0.00004 0.00007 2.02847 R13 2.48520 0.00007 -0.00002 0.00004 0.00003 2.48523 R14 2.02913 0.00001 0.00000 0.00000 0.00000 2.02913 R15 2.02917 0.00000 -0.00004 -0.00002 -0.00006 2.02910 R16 2.02916 -0.00001 0.00000 -0.00001 -0.00001 2.02915 R17 2.02916 0.00001 -0.00001 0.00000 -0.00001 2.02915 A1 2.02790 0.00005 -0.00067 0.00020 -0.00092 2.02697 A2 2.02637 0.00006 0.00083 0.00046 0.00174 2.02811 A3 2.12376 -0.00002 -0.00006 -0.00002 -0.00008 2.12368 A4 0.01304 -0.00005 0.00021 -0.00022 0.00016 0.01320 A5 2.13153 -0.00004 0.00074 -0.00018 0.00101 2.13253 A6 2.13295 -0.00004 -0.00077 -0.00042 -0.00164 2.13131 A7 1.67007 -0.00003 -0.00336 -0.00120 -0.00457 1.66550 A8 1.68903 -0.00001 0.00413 0.00052 0.00465 1.69368 A9 1.36442 0.00004 -0.00072 0.00068 -0.00003 1.36439 A10 2.02985 -0.00001 0.00001 -0.00018 -0.00017 2.02968 A11 2.12692 -0.00001 0.00009 -0.00007 0.00004 2.12695 A12 2.12641 0.00001 -0.00010 0.00025 0.00014 2.12655 A13 2.12650 0.00000 -0.00018 0.00007 -0.00014 2.12636 A14 2.12675 0.00002 0.00023 0.00015 0.00043 2.12718 A15 1.39344 -0.00008 0.00336 0.00065 0.00400 1.39744 A16 2.02994 -0.00002 -0.00005 -0.00022 -0.00030 2.02964 A17 1.66105 0.00005 -0.00670 -0.00097 -0.00766 1.65339 A18 1.66709 0.00003 0.00314 0.00042 0.00354 1.67063 A19 2.02335 0.00000 0.00256 0.00013 0.00263 2.02598 A20 0.06957 0.00003 -0.00059 0.00154 0.00092 0.07049 A21 2.13331 0.00002 -0.00271 -0.00028 -0.00293 2.13038 A22 2.02884 0.00000 0.00002 -0.00043 -0.00036 2.02848 A23 2.12383 -0.00002 0.00022 0.00001 0.00024 2.12406 A24 2.13051 0.00002 -0.00024 0.00042 0.00012 2.13064 A25 2.12906 0.00002 0.00003 0.00002 0.00006 2.12912 A26 2.12693 0.00000 -0.00005 -0.00003 -0.00008 2.12685 A27 2.02719 -0.00001 0.00001 0.00001 0.00002 2.02722 A28 2.12919 -0.00001 0.00008 -0.00004 0.00004 2.12923 A29 2.12687 0.00000 -0.00004 0.00005 0.00001 2.12688 A30 2.02712 0.00000 -0.00004 0.00000 -0.00004 2.02708 D1 2.21935 0.00002 0.01885 0.00527 0.02413 2.24348 D2 -2.01475 0.00000 0.01892 0.00496 0.02390 -1.99085 D3 0.10035 0.00002 0.01809 0.00513 0.02324 0.12359 D4 -2.37251 0.00000 -0.16691 -0.01248 -0.17939 -2.55190 D5 -0.32343 -0.00001 -0.16684 -0.01279 -0.17962 -0.50304 D6 1.79167 0.00001 -0.16767 -0.01262 -0.18027 1.61140 D7 -0.90676 -0.00001 0.01885 0.00391 0.02272 -0.88404 D8 1.14232 -0.00002 0.01892 0.00360 0.02249 1.16482 D9 -3.02576 -0.00001 0.01809 0.00377 0.02184 -3.00393 D10 0.00014 0.00001 -0.00017 -0.00015 -0.00029 -0.00015 D11 -3.14144 0.00000 -0.00010 -0.00023 -0.00030 3.14144 D12 3.14071 -0.00002 0.00048 0.00105 0.00142 -3.14106 D13 -0.00087 -0.00002 0.00055 0.00097 0.00140 0.00053 D14 3.12539 0.00004 -0.00016 0.00129 0.00121 3.12660 D15 -0.01618 0.00003 -0.00010 0.00121 0.00119 -0.01499 D16 1.55881 -0.00001 -0.00443 -0.00109 -0.00552 1.55329 D17 -1.58267 -0.00001 -0.00453 -0.00098 -0.00552 -1.58819 D18 3.12609 0.00001 -0.01028 -0.00186 -0.01214 3.11395 D19 -0.00108 0.00000 0.00007 -0.00010 -0.00003 -0.00110 D20 3.14062 -0.00001 -0.00003 0.00001 -0.00002 3.14061 D21 1.56620 0.00001 -0.00577 -0.00086 -0.00664 1.55956 D22 3.14148 0.00000 0.00008 -0.00009 -0.00002 3.14147 D23 0.00000 0.00000 -0.00003 0.00001 -0.00001 -0.00001 D24 -1.57442 0.00002 -0.00577 -0.00086 -0.00663 -1.58105 D25 0.70134 0.00001 0.02026 0.00650 0.02673 0.72808 D26 -0.96543 0.00002 0.05399 0.01595 0.06992 -0.89551 D27 -2.51784 0.00000 0.02135 0.00454 0.02586 -2.49198 D28 2.82124 0.00000 0.02103 0.00672 0.02775 2.84899 D29 1.15446 0.00001 0.05476 0.01617 0.07094 1.22540 D30 -0.39795 0.00000 0.02212 0.00476 0.02688 -0.37107 D31 -1.41788 0.00000 0.02034 0.00641 0.02679 -1.39109 D32 -3.08465 0.00000 0.05408 0.01586 0.06997 -3.01468 D33 1.64612 -0.00001 0.02144 0.00445 0.02591 1.67204 D34 -3.05955 0.00001 -0.00115 0.00204 0.00090 -3.05865 D35 0.08201 0.00002 -0.00092 0.00166 0.00075 0.08276 D36 0.00003 0.00000 0.00011 -0.00003 0.00008 0.00010 D37 3.14159 0.00001 0.00033 -0.00041 -0.00008 3.14151 D38 3.14153 -0.00002 -0.00034 0.00018 -0.00017 3.14136 D39 -0.00010 -0.00002 -0.00011 -0.00020 -0.00033 -0.00043 Item Value Threshold Converged? Maximum Force 0.000077 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.087403 0.001800 NO RMS Displacement 0.025933 0.001200 NO Predicted change in Energy=-1.554800D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.370059 -2.141939 -1.263367 2 1 0 -2.812201 -1.810095 -2.184210 3 1 0 -2.152437 -1.378330 -0.541212 4 6 0 -1.551264 0.894761 1.643362 5 1 0 -2.050735 0.397471 2.453155 6 1 0 -0.481051 0.812043 1.622207 7 6 0 -2.214373 1.569922 0.727042 8 1 0 -3.284598 1.652432 0.748301 9 1 0 -1.715043 2.068039 -0.082345 10 6 0 -1.562082 4.680558 3.611179 11 1 0 -0.588455 4.708257 4.063733 12 1 0 -1.752762 3.859977 2.945961 13 6 0 -2.466735 5.601834 3.861010 14 1 0 -2.274565 6.421998 4.526877 15 6 0 -2.111775 -3.411961 -1.039472 16 1 0 -2.330327 -4.173396 -1.764352 17 1 0 -3.440834 5.576695 3.409955 18 1 0 -1.669694 -3.746946 -0.120040 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074041 0.000000 3 H 1.073297 1.822404 0.000000 4 C 4.282645 4.853506 3.209473 0.000000 5 H 4.512549 5.192141 3.482821 1.073561 0.000000 6 H 4.541023 5.176744 3.503090 1.073613 1.823801 7 C 4.214721 4.500811 3.210061 1.317269 2.093056 8 H 4.390950 4.562004 3.482837 2.092761 2.450280 9 H 4.421286 4.545494 3.504187 2.093196 3.054873 10 C 8.423805 8.790786 7.368921 4.266694 4.463702 11 H 8.858741 9.298965 7.790898 4.618219 4.828571 12 H 7.356798 7.719506 6.305551 3.244976 3.510070 13 C 9.286259 9.570827 8.258392 5.283236 5.407449 14 H 10.338136 10.634618 9.302986 6.276000 6.375371 15 C 1.315217 2.089736 2.094175 5.104863 5.168553 16 H 2.092697 2.448199 3.056159 6.156758 6.225621 17 H 9.086462 9.287331 8.102102 5.349003 5.447220 18 H 2.091353 3.052461 2.453725 4.966795 4.893129 6 7 8 9 10 6 H 0.000000 7 C 2.092870 0.000000 8 H 3.054479 1.073612 0.000000 9 H 2.450666 1.073573 1.823789 0.000000 10 C 4.482193 4.291828 4.509177 4.526674 0.000000 11 H 4.599247 4.860686 5.253508 5.042809 1.074022 12 H 3.558016 3.221962 3.471236 3.518963 1.073419 13 C 5.647768 5.112902 5.094667 5.348159 1.315128 14 H 6.566994 6.163199 6.168189 6.365136 2.092546 15 C 5.252237 5.286800 5.497247 5.577086 9.349844 16 H 6.304221 6.261484 6.415944 6.493322 10.386483 17 H 5.887128 4.975587 4.744328 5.242631 2.091234 18 H 5.023213 5.411405 5.702212 5.815284 9.217179 11 12 13 14 15 11 H 0.000000 12 H 1.823350 0.000000 13 C 2.089860 2.093118 0.000000 14 H 2.448342 3.055410 1.073768 0.000000 15 C 9.710877 8.300219 10.265925 11.301216 0.000000 16 H 10.764964 9.330364 11.279115 12.322542 1.073778 17 H 3.052487 2.451938 1.073756 1.822700 10.117298 18 H 9.495446 8.201983 10.192336 11.196746 1.073781 16 17 18 16 H 0.000000 17 H 11.093735 0.000000 18 H 1.822652 10.125615 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.3375622 0.4064868 0.3992260 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.4581368601 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805703585 A.U. after 10 cycles Convg = 0.7721D-09 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000083831 -0.000046447 -0.000138299 2 1 -0.000022466 -0.000102232 -0.000045318 3 1 -0.000097144 -0.000018902 0.000042660 4 6 0.000080059 0.000043073 0.000053174 5 1 -0.000015623 -0.000003044 -0.000014695 6 1 -0.000005708 -0.000005076 0.000006795 7 6 -0.000087335 0.000057599 0.000027173 8 1 0.000001252 -0.000018934 -0.000027676 9 1 0.000016657 -0.000007417 0.000011578 10 6 -0.000077178 -0.000055458 -0.000095465 11 1 -0.000029869 0.000039514 0.000010083 12 1 0.000164581 -0.000083682 0.000073309 13 6 0.000032990 0.000033221 0.000009770 14 1 -0.000008610 0.000006379 0.000003497 15 6 -0.000002002 0.000145302 0.000072604 16 1 -0.000019872 0.000015869 -0.000000072 17 1 -0.000028798 0.000003766 0.000002207 18 1 0.000015234 -0.000003532 0.000008675 ------------------------------------------------------------------- Cartesian Forces: Max 0.000164581 RMS 0.000055887 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000139702 RMS 0.000036777 Search for a local minimum. Step number 72 out of a maximum of 96 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 69 71 72 DE= -2.08D-06 DEPred=-1.55D-06 R= 1.34D+00 SS= 1.41D+00 RLast= 3.46D-01 DXNew= 1.7512D+00 1.0379D+00 Trust test= 1.34D+00 RLast= 3.46D-01 DXMaxT set to 1.04D+00 ITU= 1 1 -1 1 1 0 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00001 0.00018 0.00137 0.00247 Eigenvalues --- 0.00419 0.00639 0.01394 0.02413 0.02544 Eigenvalues --- 0.02680 0.02807 0.03041 0.03177 0.03781 Eigenvalues --- 0.03957 0.05000 0.05797 0.06387 0.07805 Eigenvalues --- 0.08231 0.08280 0.09802 0.12118 0.13565 Eigenvalues --- 0.14017 0.15732 0.16051 0.16369 0.17636 Eigenvalues --- 0.18520 0.27404 0.28453 0.36726 0.37155 Eigenvalues --- 0.37235 0.37247 0.37305 0.37396 0.37883 Eigenvalues --- 0.38834 0.39525 0.43361 0.47774 0.59575 Eigenvalues --- 0.74242 0.80697 0.94800 Eigenvalue 1 is 2.76D-06 Eigenvector: D6 D4 D5 D29 D32 1 0.56783 0.56690 0.56689 -0.08795 -0.08722 D26 D28 D30 D31 D25 1 -0.08680 -0.03380 -0.03332 -0.03306 -0.03264 Eigenvalue 2 is 1.07D-05 Eigenvector: D29 D32 D26 D28 D7 1 0.43659 0.43042 0.42871 0.18821 0.18356 D8 D30 D31 D25 D9 1 0.18247 0.18208 0.18204 0.18033 0.17911 En-DIIS/RFO-DIIS IScMMF= 0 using points: 72 71 70 69 68 RFO step: Lambda=-2.80487036D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.37416 0.72820 -0.05302 -1.40630 0.35696 Iteration 1 RMS(Cart)= 0.02983827 RMS(Int)= 0.00108644 Iteration 2 RMS(Cart)= 0.00074696 RMS(Int)= 0.00004512 Iteration 3 RMS(Cart)= 0.00000217 RMS(Int)= 0.00004510 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004510 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02964 0.00002 -0.00005 0.00010 0.00005 2.02970 R2 2.02824 0.00000 -0.00001 0.00003 0.00002 2.02826 R3 8.09303 0.00006 -0.00036 0.00146 0.00110 8.09412 R4 2.48540 -0.00014 -0.00008 0.00017 0.00009 2.48549 R5 2.02874 0.00000 0.00000 -0.00004 -0.00004 2.02870 R6 2.02883 -0.00001 -0.00002 0.00001 -0.00001 2.02882 R7 2.48928 -0.00001 -0.00001 -0.00005 -0.00006 2.48922 R8 2.02883 0.00000 -0.00001 0.00001 0.00000 2.02883 R9 2.02876 0.00000 -0.00003 0.00000 -0.00003 2.02873 R10 8.11038 -0.00003 -0.00286 0.00007 -0.00279 8.10759 R11 2.02961 -0.00002 -0.00005 0.00009 0.00004 2.02965 R12 2.02847 -0.00001 0.00004 0.00004 0.00008 2.02855 R13 2.48523 0.00004 0.00001 0.00001 0.00002 2.48525 R14 2.02913 0.00001 0.00001 -0.00002 -0.00001 2.02912 R15 2.02910 0.00003 -0.00003 -0.00002 -0.00005 2.02906 R16 2.02915 -0.00001 0.00000 -0.00001 -0.00001 2.02914 R17 2.02915 0.00001 0.00000 0.00001 0.00001 2.02916 A1 2.02697 0.00012 0.00083 0.00053 0.00124 2.02821 A2 2.02811 0.00011 -0.00001 0.00070 0.00080 2.02891 A3 2.12368 0.00000 -0.00017 -0.00015 -0.00032 2.12336 A4 0.01320 -0.00006 0.00005 -0.00130 -0.00131 0.01189 A5 2.13253 -0.00012 -0.00065 -0.00038 -0.00092 2.13161 A6 2.13131 -0.00011 0.00018 -0.00053 -0.00045 2.13085 A7 1.66550 -0.00003 -0.00427 -0.00159 -0.00587 1.65963 A8 1.69368 -0.00002 0.00466 0.00121 0.00587 1.69955 A9 1.36439 0.00005 -0.00031 0.00032 0.00001 1.36440 A10 2.02968 0.00001 -0.00002 -0.00005 -0.00009 2.02959 A11 2.12695 -0.00001 0.00005 -0.00013 -0.00005 2.12690 A12 2.12655 0.00001 -0.00003 0.00019 0.00014 2.12670 A13 2.12636 0.00001 -0.00029 0.00013 -0.00021 2.12615 A14 2.12718 -0.00001 0.00045 -0.00007 0.00049 2.12767 A15 1.39744 -0.00008 0.00340 0.00004 0.00344 1.40088 A16 2.02964 0.00000 -0.00016 -0.00006 -0.00028 2.02937 A17 1.65339 0.00006 -0.00676 -0.00106 -0.00782 1.64557 A18 1.67063 0.00002 0.00320 0.00107 0.00424 1.67487 A19 2.02598 0.00003 0.00340 0.00056 0.00382 2.02980 A20 0.07049 0.00003 -0.00102 0.00159 0.00054 0.07102 A21 2.13038 0.00001 -0.00347 -0.00058 -0.00391 2.12647 A22 2.02848 0.00003 0.00019 -0.00042 -0.00009 2.02839 A23 2.12406 -0.00004 0.00020 -0.00010 0.00010 2.12416 A24 2.13064 0.00001 -0.00039 0.00053 -0.00001 2.13063 A25 2.12912 0.00001 0.00009 -0.00001 0.00007 2.12920 A26 2.12685 0.00001 -0.00007 -0.00002 -0.00009 2.12676 A27 2.02722 -0.00001 -0.00002 0.00003 0.00001 2.02723 A28 2.12923 -0.00002 0.00009 -0.00004 0.00005 2.12928 A29 2.12688 0.00001 -0.00004 0.00005 0.00000 2.12688 A30 2.02708 0.00001 -0.00005 -0.00001 -0.00006 2.02702 D1 2.24348 0.00000 0.02220 0.00502 0.02720 2.27068 D2 -1.99085 0.00000 0.02210 0.00487 0.02697 -1.96388 D3 0.12359 0.00001 0.02126 0.00486 0.02614 0.14973 D4 -2.55190 0.00000 0.07179 -0.01698 0.05480 -2.49710 D5 -0.50304 -0.00001 0.07170 -0.01712 0.05458 -0.44847 D6 1.61140 0.00001 0.07086 -0.01713 0.05374 1.66514 D7 -0.88404 -0.00001 0.02149 0.00367 0.02514 -0.85889 D8 1.16482 -0.00001 0.02140 0.00352 0.02492 1.18974 D9 -3.00393 0.00000 0.02056 0.00351 0.02408 -2.97984 D10 -0.00015 0.00001 -0.00021 0.00019 -0.00003 -0.00018 D11 3.14144 0.00002 -0.00011 0.00005 -0.00007 3.14137 D12 -3.14106 -0.00006 0.00054 0.00006 0.00062 -3.14044 D13 0.00053 -0.00005 0.00064 -0.00008 0.00058 0.00111 D14 3.12660 0.00002 0.00053 0.00163 0.00214 3.12874 D15 -0.01499 0.00002 0.00063 0.00148 0.00210 -0.01290 D16 1.55329 0.00000 -0.00527 -0.00171 -0.00697 1.54632 D17 -1.58819 -0.00001 -0.00536 -0.00165 -0.00701 -1.59520 D18 3.11395 0.00001 -0.01113 -0.00296 -0.01410 3.09985 D19 -0.00110 0.00000 0.00007 -0.00003 0.00004 -0.00106 D20 3.14061 -0.00001 -0.00003 0.00003 0.00000 3.14061 D21 1.55956 0.00001 -0.00580 -0.00129 -0.00709 1.55247 D22 3.14147 0.00000 0.00012 -0.00010 0.00001 3.14148 D23 -0.00001 0.00000 0.00002 -0.00005 -0.00003 -0.00004 D24 -1.58105 0.00002 -0.00575 -0.00136 -0.00712 -1.58817 D25 0.72808 0.00000 0.02535 0.00752 0.03282 0.76090 D26 -0.89551 0.00000 0.06604 0.02191 0.08791 -0.80761 D27 -2.49198 -0.00001 0.02727 0.00576 0.03298 -2.45900 D28 2.84899 0.00001 0.02595 0.00782 0.03377 2.88276 D29 1.22540 0.00001 0.06665 0.02221 0.08886 1.31425 D30 -0.37107 -0.00001 0.02787 0.00606 0.03393 -0.33714 D31 -1.39109 0.00002 0.02507 0.00775 0.03287 -1.35822 D32 -3.01468 0.00002 0.06577 0.02213 0.08796 -2.92672 D33 1.67204 0.00000 0.02699 0.00599 0.03303 1.70507 D34 -3.05865 0.00002 -0.00207 0.00196 -0.00009 -3.05873 D35 0.08276 0.00002 -0.00172 0.00157 -0.00014 0.08262 D36 0.00010 0.00000 0.00010 0.00013 0.00023 0.00034 D37 3.14151 0.00001 0.00044 -0.00026 0.00018 -3.14150 D38 3.14136 -0.00002 -0.00054 0.00008 -0.00047 3.14088 D39 -0.00043 -0.00002 -0.00019 -0.00031 -0.00053 -0.00095 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.102460 0.001800 NO RMS Displacement 0.030457 0.001200 NO Predicted change in Energy=-1.191839D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.369629 -2.139867 -1.262779 2 1 0 -2.789097 -1.806116 -2.193521 3 1 0 -2.146155 -1.376062 -0.542605 4 6 0 -1.523574 0.901224 1.632385 5 1 0 -2.024569 0.404439 2.441519 6 1 0 -0.453480 0.816797 1.612294 7 6 0 -2.184814 1.577672 0.715707 8 1 0 -3.254937 1.661686 0.736226 9 1 0 -1.684466 2.075466 -0.093230 10 6 0 -1.563705 4.687705 3.605179 11 1 0 -0.584139 4.742478 4.042234 12 1 0 -1.740698 3.864286 2.939617 13 6 0 -2.491327 5.580417 3.873831 14 1 0 -2.313050 6.403215 4.540307 15 6 0 -2.143313 -3.413476 -1.024816 16 1 0 -2.366753 -4.175775 -1.747286 17 1 0 -3.471373 5.527924 3.438340 18 1 0 -1.723913 -3.750694 -0.095619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074069 0.000000 3 H 1.073307 1.823141 0.000000 4 C 4.283225 4.854770 3.210019 0.000000 5 H 4.507148 5.191787 3.477063 1.073540 0.000000 6 H 4.547475 5.178707 3.509611 1.073607 1.823725 7 C 4.215288 4.503197 3.210823 1.317239 2.092984 8 H 4.385384 4.563559 3.477459 2.092612 2.450001 9 H 4.427903 4.549517 3.511145 2.093437 3.054988 10 C 8.423910 8.791827 7.369711 4.269774 4.462384 11 H 8.871178 9.307554 7.803664 4.630890 4.843109 12 H 7.355646 7.720213 6.304880 3.245879 3.507025 13 C 9.273745 9.563592 8.247221 5.277828 5.390744 14 H 10.327790 10.628461 9.294138 6.273053 6.361874 15 C 1.315266 2.089621 2.093703 5.105040 5.158106 16 H 2.092768 2.448016 3.055865 6.157032 6.216232 17 H 9.061422 9.272081 8.078932 5.334955 5.416363 18 H 2.091405 3.052407 2.452949 4.966536 4.877766 6 7 8 9 10 6 H 0.000000 7 C 2.092920 0.000000 8 H 3.054422 1.073612 0.000000 9 H 2.451201 1.073558 1.823620 0.000000 10 C 4.493119 4.290354 4.499772 4.529527 0.000000 11 H 4.618728 4.862504 5.249203 5.042394 1.074042 12 H 3.564534 3.220500 3.464000 3.521533 1.073461 13 C 5.653268 5.107804 5.077806 5.354744 1.315139 14 H 6.575662 6.158724 6.151446 6.371358 2.092596 15 C 5.263563 5.286085 5.485823 5.586312 9.348901 16 H 6.314521 6.261117 6.405674 6.502263 10.385329 17 H 5.885307 4.967138 4.721870 5.252094 2.091172 18 H 5.039141 5.409451 5.685935 5.826294 9.215648 11 12 13 14 15 11 H 0.000000 12 H 1.823353 0.000000 13 C 2.089944 2.093157 0.000000 14 H 2.448522 3.055480 1.073765 0.000000 15 C 9.727570 8.297267 10.247339 11.285692 0.000000 16 H 10.781071 9.327464 11.260362 12.306573 1.073773 17 H 3.052497 2.451867 1.073731 1.822684 10.081277 18 H 9.516033 8.197613 10.169321 11.177691 1.073787 16 17 18 16 H 0.000000 17 H 11.057697 0.000000 18 H 1.822619 10.081430 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1026203 0.4069260 0.4001158 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.4765299675 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805705339 A.U. after 10 cycles Convg = 0.9248D-09 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000183794 -0.000222096 -0.000085830 2 1 -0.000010788 -0.000025549 0.000025226 3 1 -0.000176348 0.000070911 -0.000046653 4 6 0.000133208 0.000033827 0.000054898 5 1 -0.000027090 -0.000004734 -0.000000850 6 1 -0.000001491 -0.000001163 -0.000002283 7 6 -0.000172665 0.000076637 0.000013269 8 1 -0.000008920 -0.000019692 -0.000031194 9 1 0.000062605 -0.000021569 0.000023916 10 6 -0.000076349 -0.000111466 -0.000059182 11 1 -0.000043352 0.000057249 -0.000000869 12 1 0.000164180 -0.000039628 0.000069144 13 6 0.000060624 0.000024212 -0.000006865 14 1 -0.000001065 0.000008268 -0.000000839 15 6 -0.000022235 0.000156298 0.000043314 16 1 -0.000035898 0.000011059 -0.000000681 17 1 -0.000050483 0.000004728 0.000001979 18 1 0.000022271 0.000002708 0.000003500 ------------------------------------------------------------------- Cartesian Forces: Max 0.000222096 RMS 0.000073410 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000162503 RMS 0.000034129 Search for a local minimum. Step number 73 out of a maximum of 96 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 69 71 72 73 DE= -1.75D-06 DEPred=-1.19D-06 R= 1.47D+00 SS= 1.41D+00 RLast= 2.08D-01 DXNew= 1.7512D+00 6.2536D-01 Trust test= 1.47D+00 RLast= 2.08D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 -1 1 1 0 1 -1 1 0 -1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00001 0.00020 0.00143 0.00241 Eigenvalues --- 0.00428 0.00470 0.01483 0.02460 0.02545 Eigenvalues --- 0.02669 0.02830 0.03059 0.03189 0.03772 Eigenvalues --- 0.03962 0.04939 0.05121 0.06620 0.07769 Eigenvalues --- 0.08276 0.08362 0.10117 0.11985 0.13613 Eigenvalues --- 0.14137 0.15884 0.16098 0.16345 0.17824 Eigenvalues --- 0.19437 0.27222 0.28931 0.36725 0.37160 Eigenvalues --- 0.37236 0.37279 0.37314 0.37423 0.37936 Eigenvalues --- 0.38793 0.39531 0.44531 0.48562 0.59658 Eigenvalues --- 0.74667 0.80881 0.94752 Eigenvalue 1 is 2.27D-06 Eigenvector: D6 D5 D4 D29 D32 1 0.55988 0.55877 0.55866 -0.11703 -0.11594 D26 D28 D30 D31 D25 1 -0.11554 -0.04568 -0.04512 -0.04460 -0.04419 Eigenvalue 2 is 7.94D-06 Eigenvector: D29 D32 D26 D28 D31 1 0.43359 0.42792 0.42676 0.18804 0.18237 D25 D30 D1 D7 D33 1 0.18121 0.17877 0.17454 0.17397 0.17311 En-DIIS/RFO-DIIS IScMMF= 0 using points: 73 72 71 70 69 RFO step: Lambda=-2.66024394D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.61577 -2.42287 1.00795 -0.76957 0.56873 Iteration 1 RMS(Cart)= 0.01846386 RMS(Int)= 0.00282608 Iteration 2 RMS(Cart)= 0.00181570 RMS(Int)= 0.00008418 Iteration 3 RMS(Cart)= 0.00004200 RMS(Int)= 0.00005866 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00005866 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02970 -0.00003 0.00003 -0.00001 0.00002 2.02971 R2 2.02826 -0.00002 0.00003 0.00000 0.00003 2.02829 R3 8.09412 0.00005 0.00434 -0.00209 0.00224 8.09637 R4 2.48549 -0.00016 0.00000 -0.00002 -0.00002 2.48547 R5 2.02870 0.00001 -0.00005 0.00006 0.00001 2.02871 R6 2.02882 0.00000 -0.00002 0.00002 0.00000 2.02882 R7 2.48922 0.00002 -0.00008 0.00008 0.00000 2.48922 R8 2.02883 0.00001 -0.00001 0.00004 0.00003 2.02886 R9 2.02873 0.00000 -0.00004 0.00004 -0.00001 2.02872 R10 8.10759 -0.00003 0.00149 -0.00364 -0.00215 8.10544 R11 2.02965 -0.00004 0.00000 -0.00001 0.00000 2.02964 R12 2.02855 -0.00004 0.00006 -0.00003 0.00003 2.02858 R13 2.48525 0.00002 0.00002 0.00005 0.00007 2.48532 R14 2.02912 0.00001 -0.00001 0.00002 0.00001 2.02913 R15 2.02906 0.00005 -0.00001 -0.00002 -0.00003 2.02903 R16 2.02914 0.00000 -0.00002 0.00002 0.00000 2.02914 R17 2.02916 0.00001 0.00003 -0.00003 0.00000 2.02916 A1 2.02821 0.00003 0.00112 0.00010 0.00135 2.02956 A2 2.02891 0.00003 0.00142 0.00037 0.00166 2.03056 A3 2.12336 0.00003 -0.00036 0.00029 -0.00007 2.12329 A4 0.01189 -0.00008 -0.00333 -0.00075 -0.00374 0.00815 A5 2.13161 -0.00006 -0.00077 -0.00039 -0.00128 2.13033 A6 2.13085 -0.00005 -0.00102 -0.00064 -0.00154 2.12931 A7 1.65963 -0.00002 -0.00263 -0.00175 -0.00439 1.65524 A8 1.69955 -0.00002 0.00126 0.00177 0.00302 1.70257 A9 1.36440 0.00005 0.00130 0.00004 0.00134 1.36574 A10 2.02959 0.00001 -0.00002 -0.00011 -0.00016 2.02942 A11 2.12690 -0.00001 -0.00012 0.00003 -0.00006 2.12684 A12 2.12670 0.00000 0.00014 0.00008 0.00022 2.12692 A13 2.12615 0.00003 -0.00018 0.00021 -0.00002 2.12613 A14 2.12767 -0.00004 0.00040 -0.00020 0.00028 2.12795 A15 1.40088 -0.00009 -0.00092 0.00094 0.00002 1.40090 A16 2.02937 0.00001 -0.00021 0.00000 -0.00026 2.02910 A17 1.64557 0.00007 0.00073 -0.00274 -0.00202 1.64355 A18 1.67487 0.00002 0.00028 0.00179 0.00206 1.67692 A19 2.02980 0.00003 0.00212 0.00074 0.00288 2.03269 A20 0.07102 0.00003 0.00016 0.00323 0.00325 0.07427 A21 2.12647 0.00001 -0.00195 -0.00114 -0.00312 2.12335 A22 2.02839 0.00003 0.00025 -0.00072 -0.00049 2.02790 A23 2.12416 -0.00005 -0.00010 0.00009 -0.00001 2.12416 A24 2.13063 0.00001 -0.00015 0.00063 0.00050 2.13113 A25 2.12920 -0.00001 0.00010 -0.00001 0.00009 2.12928 A26 2.12676 0.00002 -0.00004 -0.00002 -0.00006 2.12670 A27 2.02723 -0.00001 -0.00006 0.00003 -0.00003 2.02720 A28 2.12928 -0.00002 0.00002 0.00000 0.00003 2.12931 A29 2.12688 0.00001 0.00003 -0.00005 -0.00002 2.12687 A30 2.02702 0.00002 -0.00006 0.00005 -0.00001 2.02701 D1 2.27068 -0.00001 0.01147 0.00977 0.02125 2.29192 D2 -1.96388 0.00000 0.01109 0.00961 0.02074 -1.94314 D3 0.14973 0.00001 0.01106 0.00940 0.02050 0.17023 D4 -2.49710 -0.00001 -0.02810 -0.01636 -0.04448 -2.54158 D5 -0.44847 0.00000 -0.02849 -0.01651 -0.04499 -0.49346 D6 1.66514 0.00001 -0.02851 -0.01672 -0.04523 1.61991 D7 -0.85889 0.00000 0.00785 0.00888 0.01668 -0.84221 D8 1.18974 0.00000 0.00747 0.00872 0.01617 1.20591 D9 -2.97984 0.00001 0.00744 0.00851 0.01594 -2.96391 D10 -0.00018 0.00001 -0.00009 0.00001 -0.00004 -0.00022 D11 3.14137 0.00002 -0.00008 0.00000 -0.00003 3.14133 D12 -3.14044 -0.00008 0.00040 0.00004 0.00031 -3.14013 D13 0.00111 -0.00007 0.00042 0.00003 0.00031 0.00142 D14 3.12874 0.00001 0.00373 0.00095 0.00478 3.13352 D15 -0.01290 0.00002 0.00375 0.00094 0.00478 -0.00811 D16 1.54632 0.00000 -0.00228 -0.00209 -0.00438 1.54194 D17 -1.59520 -0.00001 -0.00227 -0.00208 -0.00434 -1.59954 D18 3.09985 0.00002 -0.00194 -0.00482 -0.00676 3.09309 D19 -0.00106 -0.00001 0.00005 -0.00001 0.00004 -0.00103 D20 3.14061 -0.00001 0.00006 0.00001 0.00007 3.14068 D21 1.55247 0.00001 0.00038 -0.00273 -0.00235 1.55013 D22 3.14148 0.00000 -0.00001 0.00002 0.00002 3.14149 D23 -0.00004 -0.00001 0.00001 0.00004 0.00005 0.00001 D24 -1.58817 0.00002 0.00033 -0.00270 -0.00237 -1.59054 D25 0.76090 -0.00001 0.01658 0.01231 0.02885 0.78975 D26 -0.80761 -0.00001 0.04145 0.03123 0.07264 -0.73496 D27 -2.45900 -0.00004 0.01752 0.00802 0.02549 -2.43351 D28 2.88276 0.00001 0.01621 0.01293 0.02915 2.91191 D29 1.31425 0.00001 0.04109 0.03185 0.07294 1.38719 D30 -0.33714 -0.00001 0.01715 0.00864 0.02579 -0.31136 D31 -1.35822 0.00004 0.01605 0.01274 0.02885 -1.32937 D32 -2.92672 0.00003 0.04093 0.03167 0.07264 -2.85408 D33 1.70507 0.00001 0.01699 0.00846 0.02549 1.73055 D34 -3.05873 0.00002 -0.00087 0.00424 0.00341 -3.05532 D35 0.08262 0.00003 -0.00087 0.00425 0.00342 0.08604 D36 0.00034 0.00000 0.00022 -0.00025 -0.00001 0.00033 D37 -3.14150 0.00001 0.00022 -0.00024 0.00000 -3.14150 D38 3.14088 -0.00002 -0.00051 0.00056 0.00000 3.14088 D39 -0.00095 -0.00001 -0.00051 0.00057 0.00000 -0.00095 Item Value Threshold Converged? Maximum Force 0.000163 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.071341 0.001800 NO RMS Displacement 0.020308 0.001200 NO Predicted change in Energy=-1.586551D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.367109 -2.139920 -1.263167 2 1 0 -2.766666 -1.807502 -2.203111 3 1 0 -2.145184 -1.374880 -0.543800 4 6 0 -1.512022 0.908127 1.623773 5 1 0 -2.015698 0.411694 2.431465 6 1 0 -0.441977 0.822454 1.606645 7 6 0 -2.170171 1.585462 0.705526 8 1 0 -3.240269 1.670592 0.723304 9 1 0 -1.667472 2.082966 -0.102127 10 6 0 -1.562190 4.691048 3.600877 11 1 0 -0.577491 4.765575 4.023225 12 1 0 -1.731576 3.864853 2.936750 13 6 0 -2.503999 5.563963 3.884952 14 1 0 -2.332884 6.389420 4.550029 15 6 0 -2.161158 -3.414585 -1.012744 16 1 0 -2.382287 -4.179076 -1.733606 17 1 0 -3.489173 5.491663 3.464154 18 1 0 -1.761665 -3.750531 -0.074360 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074077 0.000000 3 H 1.073325 1.823928 0.000000 4 C 4.284412 4.857346 3.211135 0.000000 5 H 4.503835 5.193080 3.472868 1.073545 0.000000 6 H 4.551661 5.180259 3.514770 1.073606 1.823636 7 C 4.218175 4.508678 3.213263 1.317240 2.092955 8 H 4.385029 4.570048 3.475581 2.092614 2.449941 9 H 4.435118 4.556106 3.518520 2.093596 3.055078 10 C 8.424307 8.795919 7.369784 4.268718 4.459380 11 H 8.878881 9.314778 7.811566 4.637955 4.853701 12 H 7.355305 7.724325 6.303975 3.242583 3.501477 13 C 9.266698 9.564100 8.239547 5.270082 5.375587 14 H 10.322018 10.629327 9.287985 6.267484 6.349970 15 C 1.315256 2.089576 2.092979 5.104747 5.150160 16 H 2.092774 2.447968 3.055385 6.157028 6.209459 17 H 9.046969 9.269181 8.063461 5.320238 5.389217 18 H 2.091385 3.052370 2.451771 4.964783 4.864958 6 7 8 9 10 6 H 0.000000 7 C 2.093048 0.000000 8 H 3.054515 1.073626 0.000000 9 H 2.451659 1.073555 1.823480 0.000000 10 C 4.494203 4.289216 4.496613 4.530499 0.000000 11 H 4.626708 4.863834 5.249646 5.040137 1.074041 12 H 3.562083 3.219682 3.462698 3.523352 1.073478 13 C 5.650179 5.103790 5.069167 5.358538 1.315175 14 H 6.574963 6.155054 6.142842 6.374235 2.092683 15 C 5.269657 5.287060 5.480636 5.594284 9.345885 16 H 6.319604 6.262927 6.402434 6.510442 10.383082 17 H 5.876840 4.960666 4.709012 5.258914 2.091158 18 H 5.047728 5.408134 5.675483 5.834324 9.209095 11 12 13 14 15 11 H 0.000000 12 H 1.823085 0.000000 13 C 2.089971 2.093490 0.000000 14 H 2.448632 3.055761 1.073772 0.000000 15 C 9.735708 8.292965 10.233245 11.273529 0.000000 16 H 10.789123 9.324187 11.247659 12.295512 1.073772 17 H 3.052484 2.452307 1.073716 1.822662 10.056217 18 H 9.524523 8.189125 10.148252 11.159295 1.073787 16 17 18 16 H 0.000000 17 H 11.034723 0.000000 18 H 1.822613 10.046070 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9523889 0.4072670 0.4007939 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.4935579266 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805708198 A.U. after 9 cycles Convg = 0.9933D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000261373 -0.000321031 0.000034325 2 1 0.000001933 0.000044580 0.000084262 3 1 -0.000238580 0.000190359 -0.000167121 4 6 0.000133788 0.000020382 0.000064893 5 1 -0.000033081 0.000001104 0.000000944 6 1 -0.000002938 0.000007819 -0.000024745 7 6 -0.000204436 0.000079501 -0.000000754 8 1 -0.000003143 -0.000027396 -0.000019977 9 1 0.000092260 -0.000030722 0.000037200 10 6 -0.000025621 -0.000102855 -0.000032257 11 1 -0.000040499 0.000083343 0.000021228 12 1 0.000088888 0.000002436 0.000063742 13 6 0.000082140 -0.000035565 -0.000042865 14 1 0.000010913 -0.000002905 -0.000005012 15 6 -0.000044830 0.000081382 -0.000014807 16 1 -0.000040516 0.000000928 0.000002021 17 1 -0.000064098 0.000004786 -0.000001431 18 1 0.000026446 0.000003854 0.000000353 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321031 RMS 0.000090858 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000095095 RMS 0.000033658 Search for a local minimum. Step number 74 out of a maximum of 96 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 71 72 73 74 DE= -2.86D-06 DEPred=-1.59D-06 R= 1.80D+00 SS= 1.41D+00 RLast= 1.70D-01 DXNew= 1.7512D+00 5.0877D-01 Trust test= 1.80D+00 RLast= 1.70D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00001 0.00021 0.00123 0.00228 Eigenvalues --- 0.00311 0.00456 0.01561 0.02443 0.02547 Eigenvalues --- 0.02646 0.02845 0.03018 0.03198 0.03661 Eigenvalues --- 0.03965 0.04064 0.05082 0.07206 0.07671 Eigenvalues --- 0.08260 0.08646 0.09545 0.12041 0.13680 Eigenvalues --- 0.14106 0.15883 0.16182 0.16331 0.17648 Eigenvalues --- 0.18600 0.27272 0.31282 0.36739 0.37153 Eigenvalues --- 0.37236 0.37262 0.37300 0.37423 0.38047 Eigenvalues --- 0.39142 0.39529 0.46074 0.50682 0.59860 Eigenvalues --- 0.74339 0.82363 0.92365 Eigenvalue 1 is 1.88D-06 Eigenvector: D6 D4 D5 D29 D32 1 0.56350 0.56251 0.56247 -0.10358 -0.10273 D26 D30 D28 D33 D31 1 -0.10217 -0.04118 -0.04085 -0.04033 -0.04000 Eigenvalue 2 is 8.07D-06 Eigenvector: D29 D32 D26 D28 D31 1 0.43482 0.42995 0.42877 0.19221 0.18734 D25 D30 D33 D27 D1 1 0.18616 0.18259 0.17773 0.17655 0.17600 En-DIIS/RFO-DIIS IScMMF= 0 using points: 74 73 72 71 70 RFO step: Lambda=-2.91063844D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.14006 -0.94904 -1.88533 3.74874 -2.05442 Iteration 1 RMS(Cart)= 0.00797489 RMS(Int)= 0.00931273 Iteration 2 RMS(Cart)= 0.00512716 RMS(Int)= 0.00135047 Iteration 3 RMS(Cart)= 0.00146134 RMS(Int)= 0.00016411 Iteration 4 RMS(Cart)= 0.00000147 RMS(Int)= 0.00016365 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00016365 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02971 -0.00006 -0.00010 0.00004 -0.00006 2.02965 R2 2.02829 -0.00003 0.00002 0.00002 0.00003 2.02832 R3 8.09637 0.00005 0.00456 -0.00055 0.00402 8.10038 R4 2.48547 -0.00010 -0.00016 0.00007 -0.00009 2.48538 R5 2.02871 0.00002 0.00004 -0.00005 -0.00001 2.02870 R6 2.02882 0.00000 -0.00005 0.00003 -0.00001 2.02881 R7 2.48922 0.00000 0.00002 -0.00002 0.00000 2.48922 R8 2.02886 0.00000 -0.00002 -0.00002 -0.00004 2.02882 R9 2.02872 0.00000 0.00000 -0.00001 -0.00001 2.02871 R10 8.10544 -0.00003 0.00193 -0.00216 -0.00023 8.10521 R11 2.02964 -0.00002 -0.00008 0.00008 0.00000 2.02964 R12 2.02858 -0.00006 -0.00003 -0.00002 -0.00005 2.02852 R13 2.48532 -0.00005 0.00004 -0.00007 -0.00002 2.48530 R14 2.02913 0.00000 0.00002 -0.00004 -0.00002 2.02912 R15 2.02903 0.00006 0.00001 0.00005 0.00006 2.02909 R16 2.02914 0.00001 0.00001 -0.00001 0.00000 2.02913 R17 2.02916 0.00001 -0.00001 0.00002 0.00001 2.02917 A1 2.02956 -0.00005 0.00046 0.00005 0.00110 2.03067 A2 2.03056 -0.00006 0.00167 0.00022 0.00130 2.03186 A3 2.12329 0.00002 0.00006 -0.00001 0.00005 2.12334 A4 0.00815 -0.00006 -0.00495 0.00012 -0.00397 0.00418 A5 2.13033 0.00003 -0.00052 -0.00005 -0.00115 2.12918 A6 2.12931 0.00004 -0.00170 -0.00021 -0.00133 2.12798 A7 1.65524 -0.00002 -0.00103 -0.00162 -0.00265 1.65259 A8 1.70257 -0.00003 -0.00040 0.00011 -0.00029 1.70228 A9 1.36574 0.00004 0.00131 0.00141 0.00272 1.36846 A10 2.02942 0.00002 0.00009 0.00007 0.00014 2.02956 A11 2.12684 -0.00001 0.00000 -0.00011 -0.00010 2.12675 A12 2.12692 -0.00001 -0.00009 0.00004 -0.00004 2.12688 A13 2.12613 0.00003 0.00005 0.00015 0.00019 2.12632 A14 2.12795 -0.00006 -0.00013 -0.00030 -0.00041 2.12754 A15 1.40090 -0.00008 -0.00304 0.00099 -0.00205 1.39886 A16 2.02910 0.00003 0.00009 0.00015 0.00021 2.02932 A17 1.64355 0.00006 0.00371 -0.00068 0.00303 1.64658 A18 1.67692 0.00001 -0.00063 -0.00029 -0.00092 1.67600 A19 2.03269 0.00007 0.00150 0.00148 0.00293 2.03562 A20 0.07427 0.00004 0.00206 0.00151 0.00347 0.07774 A21 2.12335 -0.00003 -0.00146 -0.00145 -0.00286 2.12049 A22 2.02790 0.00007 0.00007 0.00023 0.00034 2.02825 A23 2.12416 -0.00004 -0.00018 -0.00018 -0.00036 2.12379 A24 2.13113 -0.00002 0.00011 -0.00004 0.00002 2.13115 A25 2.12928 -0.00003 0.00008 -0.00011 -0.00004 2.12924 A26 2.12670 0.00004 0.00002 0.00008 0.00010 2.12680 A27 2.02720 -0.00001 -0.00010 0.00003 -0.00006 2.02714 A28 2.12931 -0.00001 0.00004 -0.00002 0.00002 2.12934 A29 2.12687 0.00000 -0.00005 0.00000 -0.00005 2.12681 A30 2.02701 0.00001 0.00001 0.00002 0.00003 2.02703 D1 2.29192 -0.00001 0.00605 0.01080 0.01688 2.30881 D2 -1.94314 0.00000 0.00583 0.01058 0.01647 -1.92667 D3 0.17023 0.00000 0.00586 0.01065 0.01656 0.18679 D4 -2.54158 -0.00001 -0.14370 -0.00743 -0.15114 -2.69272 D5 -0.49346 0.00000 -0.14392 -0.00765 -0.15156 -0.64501 D6 1.61991 0.00000 -0.14388 -0.00758 -0.15147 1.46845 D7 -0.84221 0.00000 0.00236 0.01041 0.01271 -0.82950 D8 1.20591 0.00001 0.00214 0.01019 0.01230 1.21820 D9 -2.96391 0.00001 0.00218 0.01025 0.01238 -2.95152 D10 -0.00022 0.00001 -0.00003 0.00003 0.00007 -0.00015 D11 3.14133 0.00002 0.00010 -0.00009 0.00008 3.14141 D12 -3.14013 -0.00007 -0.00069 0.00057 -0.00035 -3.14049 D13 0.00142 -0.00007 -0.00056 0.00044 -0.00034 0.00108 D14 3.13352 0.00000 0.00386 0.00045 0.00446 3.13798 D15 -0.00811 0.00001 0.00399 0.00032 0.00447 -0.00364 D16 1.54194 0.00000 -0.00022 -0.00115 -0.00137 1.54057 D17 -1.59954 0.00000 -0.00032 -0.00105 -0.00137 -1.60091 D18 3.09309 0.00002 0.00229 -0.00137 0.00093 3.09402 D19 -0.00103 -0.00001 0.00019 -0.00012 0.00008 -0.00095 D20 3.14068 -0.00001 0.00010 -0.00002 0.00008 3.14075 D21 1.55013 0.00001 0.00271 -0.00033 0.00238 1.55250 D22 3.14149 0.00000 0.00013 -0.00016 -0.00004 3.14146 D23 0.00001 -0.00001 0.00003 -0.00007 -0.00004 -0.00003 D24 -1.59054 0.00002 0.00264 -0.00038 0.00226 -1.58828 D25 0.78975 -0.00001 0.01162 0.01349 0.02510 0.81486 D26 -0.73496 -0.00002 0.02597 0.02875 0.05471 -0.68025 D27 -2.43351 -0.00004 0.00974 0.01148 0.02121 -2.41231 D28 2.91191 0.00001 0.01112 0.01373 0.02486 2.93677 D29 1.38719 0.00000 0.02547 0.02899 0.05447 1.44166 D30 -0.31136 -0.00002 0.00925 0.01173 0.02096 -0.29039 D31 -1.32937 0.00005 0.01167 0.01373 0.02543 -1.30394 D32 -2.85408 0.00004 0.02602 0.02900 0.05503 -2.79905 D33 1.73055 0.00002 0.00980 0.01173 0.02153 1.75208 D34 -3.05532 0.00002 0.00194 0.00179 0.00376 -3.05155 D35 0.08604 0.00003 0.00225 0.00175 0.00403 0.09007 D36 0.00033 0.00000 0.00005 -0.00025 -0.00019 0.00014 D37 -3.14150 0.00001 0.00036 -0.00029 0.00008 -3.14142 D38 3.14088 -0.00002 -0.00002 0.00021 0.00014 3.14102 D39 -0.00095 -0.00001 0.00029 0.00017 0.00041 -0.00055 Item Value Threshold Converged? Maximum Force 0.000095 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.048149 0.001800 NO RMS Displacement 0.014560 0.001200 NO Predicted change in Energy=-2.209221D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.360847 -2.142324 -1.265172 2 1 0 -2.742261 -1.812374 -2.213447 3 1 0 -2.145297 -1.375676 -0.545552 4 6 0 -1.514512 0.914620 1.618094 5 1 0 -2.021497 0.418147 2.423683 6 1 0 -0.444470 0.828325 1.604758 7 6 0 -2.168933 1.592693 0.697729 8 1 0 -3.239012 1.678554 0.711491 9 1 0 -1.662640 2.090074 -0.107744 10 6 0 -1.557037 4.693380 3.597325 11 1 0 -0.567681 4.782124 4.005813 12 1 0 -1.724045 3.865136 2.935197 13 6 0 -2.506969 5.552811 3.895080 14 1 0 -2.338113 6.380410 4.558054 15 6 0 -2.168445 -3.416942 -1.004215 16 1 0 -2.383091 -4.183945 -1.724366 17 1 0 -3.496997 5.466651 3.488443 18 1 0 -1.787145 -3.750342 -0.057387 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074044 0.000000 3 H 1.073342 1.824540 0.000000 4 C 4.286538 4.860511 3.213208 0.000000 5 H 4.503201 5.195931 3.471237 1.073542 0.000000 6 H 4.553433 5.179945 3.517708 1.073598 1.823704 7 C 4.223762 4.516429 3.218310 1.317240 2.092896 8 H 4.390612 4.581331 3.479179 2.092708 2.450014 9 H 4.443009 4.563843 3.526479 2.093359 3.054872 10 C 8.427148 8.803105 7.371765 4.265934 4.457664 11 H 8.885196 9.321770 7.818075 4.642767 4.864258 12 H 7.357866 7.731715 6.305488 3.237933 3.497407 13 C 9.266319 9.571594 8.237351 5.261412 5.363345 14 H 10.322183 10.636647 9.286595 6.260715 6.340691 15 C 1.315206 2.089533 2.092289 5.105542 5.145871 16 H 2.092742 2.447969 3.054918 6.158070 6.206151 17 H 9.043462 9.277143 8.057149 5.305605 5.366396 18 H 2.091316 3.052305 2.450636 4.964215 4.856638 6 7 8 9 10 6 H 0.000000 7 C 2.093020 0.000000 8 H 3.054551 1.073607 0.000000 9 H 2.451247 1.073549 1.823580 0.000000 10 C 4.488516 4.289094 4.499584 4.529447 0.000000 11 H 4.627394 4.866200 5.255542 5.036608 1.074041 12 H 3.553815 3.219966 3.467151 3.523366 1.073449 13 C 5.640944 5.100967 5.067643 5.359668 1.315162 14 H 6.567609 6.152476 6.141264 6.374396 2.092642 15 C 5.272677 5.290846 5.482138 5.602386 9.344801 16 H 6.321722 6.267532 6.405848 6.518883 10.383143 17 H 5.863468 4.955744 4.704010 5.262956 2.091232 18 H 5.052692 5.409620 5.672037 5.841960 9.203603 11 12 13 14 15 11 H 0.000000 12 H 1.823256 0.000000 13 C 2.089751 2.093465 0.000000 14 H 2.448248 3.055708 1.073763 0.000000 15 C 9.741022 8.291267 10.226151 11.267463 0.000000 16 H 10.794492 9.323818 11.242684 12.291315 1.073771 17 H 3.052400 2.452406 1.073747 1.822645 10.043269 18 H 9.528886 8.182606 10.133549 11.146210 1.073792 16 17 18 16 H 0.000000 17 H 11.024889 0.000000 18 H 1.822631 10.022448 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.8925274 0.4072970 0.4010620 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.4950901185 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805711221 A.U. after 9 cycles Convg = 0.6870D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000270078 -0.000355007 0.000188295 2 1 0.000011839 0.000106161 0.000102692 3 1 -0.000254945 0.000301426 -0.000284068 4 6 0.000085421 0.000000058 0.000070561 5 1 -0.000017164 -0.000002422 0.000016235 6 1 -0.000001742 0.000000500 -0.000017201 7 6 -0.000133288 0.000072650 -0.000011574 8 1 -0.000006418 -0.000025160 -0.000019382 9 1 0.000055399 -0.000013057 0.000015339 10 6 -0.000005556 -0.000045497 -0.000025204 11 1 -0.000027665 0.000045854 0.000005412 12 1 0.000086214 -0.000014163 0.000064552 13 6 0.000019273 -0.000040832 -0.000033608 14 1 0.000013245 0.000005228 -0.000001655 15 6 -0.000046418 -0.000031349 -0.000061769 16 1 -0.000030573 -0.000009572 0.000001573 17 1 -0.000037885 0.000004943 -0.000005936 18 1 0.000020185 0.000000240 -0.000004263 ------------------------------------------------------------------- Cartesian Forces: Max 0.000355007 RMS 0.000102242 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000130292 RMS 0.000034352 Search for a local minimum. Step number 75 out of a maximum of 96 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 72 73 74 75 DE= -3.02D-06 DEPred=-2.21D-06 R= 1.37D+00 SS= 1.41D+00 RLast= 2.87D-01 DXNew= 1.7512D+00 8.6152D-01 Trust test= 1.37D+00 RLast= 2.87D-01 DXMaxT set to 1.04D+00 ITU= 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00001 0.00022 0.00118 0.00206 Eigenvalues --- 0.00282 0.00489 0.01598 0.02365 0.02548 Eigenvalues --- 0.02625 0.02849 0.02932 0.03194 0.03543 Eigenvalues --- 0.03959 0.04037 0.05081 0.07135 0.07736 Eigenvalues --- 0.08253 0.08825 0.09533 0.12003 0.13613 Eigenvalues --- 0.14376 0.15860 0.16213 0.16319 0.16993 Eigenvalues --- 0.18089 0.27273 0.32724 0.36739 0.37148 Eigenvalues --- 0.37235 0.37239 0.37306 0.37412 0.38012 Eigenvalues --- 0.39230 0.39596 0.47027 0.50189 0.59712 Eigenvalues --- 0.74152 0.81657 0.94598 Eigenvalue 1 is 1.83D-06 Eigenvector: D6 D4 D5 D29 D32 1 0.56947 0.56878 0.56854 -0.07684 -0.07591 D26 D8 D7 D30 D9 1 -0.07529 -0.03218 -0.03194 -0.03160 -0.03125 Eigenvalue 2 is 8.82D-06 Eigenvector: D29 D32 D26 D28 D31 1 0.43584 0.43081 0.42953 0.19590 0.19087 D25 D30 D33 D1 D7 1 0.18959 0.18567 0.18064 0.18032 0.17949 En-DIIS/RFO-DIIS IScMMF= 0 using points: 75 74 73 72 71 RFO step: Lambda=-2.36971698D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.78525 -0.55729 -1.03874 1.13619 -0.32540 Iteration 1 RMS(Cart)= 0.00517818 RMS(Int)= 0.02327726 Iteration 2 RMS(Cart)= 0.00400657 RMS(Int)= 0.00625285 Iteration 3 RMS(Cart)= 0.00247198 RMS(Int)= 0.00065771 Iteration 4 RMS(Cart)= 0.00068573 RMS(Int)= 0.00020769 Iteration 5 RMS(Cart)= 0.00000154 RMS(Int)= 0.00020748 Iteration 6 RMS(Cart)= 0.00000001 RMS(Int)= 0.00020748 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02965 -0.00006 -0.00007 0.00000 -0.00007 2.02958 R2 2.02832 -0.00003 0.00002 0.00002 0.00004 2.02837 R3 8.10038 0.00004 0.00222 -0.00013 0.00209 8.10248 R4 2.48538 0.00002 -0.00013 0.00002 -0.00011 2.48527 R5 2.02870 0.00002 0.00002 0.00001 0.00003 2.02873 R6 2.02881 0.00000 0.00000 -0.00002 -0.00002 2.02879 R7 2.48922 0.00002 0.00004 -0.00003 0.00001 2.48923 R8 2.02882 0.00000 -0.00001 -0.00003 -0.00005 2.02878 R9 2.02871 0.00001 0.00001 0.00001 0.00001 2.02873 R10 8.10521 -0.00002 0.00016 -0.00193 -0.00177 8.10344 R11 2.02964 -0.00002 -0.00002 0.00001 -0.00001 2.02963 R12 2.02852 -0.00004 -0.00008 0.00002 -0.00006 2.02847 R13 2.48530 -0.00003 -0.00001 0.00005 0.00004 2.48534 R14 2.02912 0.00001 -0.00001 0.00001 0.00000 2.02912 R15 2.02909 0.00004 0.00006 -0.00001 0.00004 2.02913 R16 2.02913 0.00001 0.00000 0.00000 0.00000 2.02914 R17 2.02917 0.00000 0.00000 -0.00001 -0.00002 2.02916 A1 2.03067 -0.00013 -0.00013 -0.00002 0.00075 2.03142 A2 2.03186 -0.00013 0.00132 0.00005 0.00045 2.03231 A3 2.12334 0.00001 0.00026 -0.00002 0.00024 2.12358 A4 0.00418 0.00001 -0.00285 0.00008 -0.00242 0.00176 A5 2.12918 0.00012 -0.00012 0.00004 -0.00099 2.12819 A6 2.12798 0.00011 -0.00156 -0.00003 -0.00069 2.12729 A7 1.65259 0.00000 0.00019 -0.00183 -0.00164 1.65095 A8 1.70228 -0.00002 -0.00278 0.00076 -0.00203 1.70025 A9 1.36846 0.00002 0.00242 0.00101 0.00343 1.37189 A10 2.02956 0.00001 0.00009 0.00002 0.00010 2.02966 A11 2.12675 0.00000 -0.00004 -0.00001 -0.00004 2.12670 A12 2.12688 -0.00001 -0.00005 -0.00001 -0.00005 2.12683 A13 2.12632 0.00002 0.00027 -0.00012 0.00017 2.12649 A14 2.12754 -0.00003 -0.00051 0.00012 -0.00040 2.12714 A15 1.39886 -0.00006 -0.00309 0.00084 -0.00224 1.39661 A16 2.02932 0.00002 0.00024 0.00000 0.00024 2.02955 A17 1.64658 0.00005 0.00577 -0.00134 0.00443 1.65101 A18 1.67600 0.00001 -0.00254 0.00039 -0.00215 1.67385 A19 2.03562 0.00005 0.00072 0.00153 0.00230 2.03792 A20 0.07774 0.00005 0.00333 0.00286 0.00614 0.08388 A21 2.12049 -0.00004 -0.00074 -0.00172 -0.00253 2.11796 A22 2.02825 0.00004 0.00011 -0.00012 -0.00006 2.02818 A23 2.12379 -0.00001 -0.00029 -0.00001 -0.00031 2.12349 A24 2.13115 -0.00003 0.00018 0.00013 0.00037 2.13152 A25 2.12924 -0.00002 -0.00005 0.00005 -0.00001 2.12924 A26 2.12680 0.00002 0.00011 -0.00004 0.00008 2.12688 A27 2.02714 0.00000 -0.00006 -0.00001 -0.00007 2.02707 A28 2.12934 0.00000 -0.00001 0.00005 0.00004 2.12938 A29 2.12681 0.00000 -0.00004 -0.00002 -0.00007 2.12675 A30 2.02703 0.00000 0.00005 -0.00003 0.00002 2.02706 D1 2.30881 -0.00001 0.00390 0.01001 0.01386 2.32266 D2 -1.92667 -0.00001 0.00356 0.00980 0.01332 -1.91335 D3 0.18679 -0.00001 0.00405 0.00970 0.01369 0.20048 D4 -2.69272 0.00000 -0.23162 -0.00121 -0.23284 -2.92556 D5 -0.64501 0.00000 -0.23196 -0.00142 -0.23337 -0.87839 D6 1.46845 0.00000 -0.23148 -0.00152 -0.23300 1.23544 D7 -0.82950 0.00001 0.00079 0.01016 0.01100 -0.81850 D8 1.21820 0.00002 0.00045 0.00995 0.01047 1.22867 D9 -2.95152 0.00001 0.00094 0.00985 0.01084 -2.94068 D10 -0.00015 0.00000 -0.00002 0.00009 -0.00002 -0.00017 D11 3.14141 0.00000 0.00001 0.00007 0.00001 3.14142 D12 -3.14049 -0.00002 -0.00025 0.00001 0.00005 -3.14044 D13 0.00108 -0.00001 -0.00021 0.00000 0.00007 0.00115 D14 3.13798 -0.00003 0.00325 -0.00007 0.00298 3.14097 D15 -0.00364 -0.00002 0.00329 -0.00008 0.00300 -0.00063 D16 1.54057 0.00000 0.00178 -0.00150 0.00028 1.54085 D17 -1.60091 0.00000 0.00182 -0.00157 0.00025 -1.60066 D18 3.09402 0.00002 0.00667 -0.00254 0.00413 3.09815 D19 -0.00095 -0.00001 0.00003 0.00006 0.00009 -0.00086 D20 3.14075 -0.00001 0.00007 -0.00002 0.00005 3.14081 D21 1.55250 0.00001 0.00492 -0.00099 0.00393 1.55643 D22 3.14146 -0.00001 -0.00004 0.00003 -0.00001 3.14144 D23 -0.00003 -0.00001 0.00000 -0.00005 -0.00005 -0.00007 D24 -1.58828 0.00001 0.00485 -0.00102 0.00383 -1.58445 D25 0.81486 0.00000 0.00838 0.01429 0.02268 0.83754 D26 -0.68025 -0.00001 0.01100 0.03142 0.04242 -0.63783 D27 -2.41231 -0.00003 0.00414 0.01172 0.01586 -2.39644 D28 2.93677 0.00001 0.00782 0.01437 0.02219 2.95896 D29 1.44166 0.00000 0.01044 0.03150 0.04193 1.48359 D30 -0.29039 -0.00002 0.00358 0.01180 0.01537 -0.27502 D31 -1.30394 0.00003 0.00861 0.01421 0.02282 -1.28112 D32 -2.79905 0.00003 0.01123 0.03134 0.04256 -2.75649 D33 1.75208 0.00001 0.00437 0.01164 0.01600 1.76809 D34 -3.05155 0.00003 0.00410 0.00284 0.00694 -3.04461 D35 0.09007 0.00003 0.00430 0.00287 0.00718 0.09725 D36 0.00014 0.00001 -0.00031 0.00021 -0.00010 0.00004 D37 -3.14142 0.00000 -0.00011 0.00024 0.00014 -3.14128 D38 3.14102 -0.00002 0.00044 -0.00021 0.00021 3.14123 D39 -0.00055 -0.00002 0.00064 -0.00018 0.00045 -0.00010 Item Value Threshold Converged? Maximum Force 0.000130 0.000450 YES RMS Force 0.000034 0.000300 YES Maximum Displacement 0.044873 0.001800 NO RMS Displacement 0.012342 0.001200 NO Predicted change in Energy=-1.661321D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.352963 -2.144601 -1.267207 2 1 0 -2.718515 -1.816620 -2.222346 3 1 0 -2.143814 -1.376648 -0.547056 4 6 0 -1.522493 0.919969 1.614223 5 1 0 -2.032452 0.423007 2.417649 6 1 0 -0.452463 0.833206 1.604337 7 6 0 -2.173520 1.599117 0.692237 8 1 0 -3.243568 1.685566 0.702346 9 1 0 -1.663923 2.096821 -0.110959 10 6 0 -1.551333 4.694041 3.594411 11 1 0 -0.557539 4.794118 3.989263 12 1 0 -1.718560 3.862374 2.936693 13 6 0 -2.505729 5.544758 3.902820 14 1 0 -2.336195 6.375824 4.561272 15 6 0 -2.171046 -3.418975 -0.997970 16 1 0 -2.378924 -4.188043 -1.717907 17 1 0 -3.500371 5.447523 3.510116 18 1 0 -1.805583 -3.750113 -0.044137 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074007 0.000000 3 H 1.073365 1.824953 0.000000 4 C 4.287646 4.861959 3.214283 0.000000 5 H 4.502611 5.197708 3.469962 1.073557 0.000000 6 H 4.552472 5.176878 3.517473 1.073588 1.823762 7 C 4.229308 4.523170 3.223648 1.317246 2.092888 8 H 4.398011 4.592908 3.485343 2.092787 2.450127 9 H 4.449871 4.570026 3.533477 2.093140 3.054722 10 C 8.428818 8.808273 7.372655 4.262112 4.456229 11 H 8.888186 9.325007 7.821305 4.645534 4.873597 12 H 7.359279 7.737348 6.305925 3.231891 3.492446 13 C 9.267079 9.578768 8.236397 5.252914 5.353695 14 H 10.323230 10.643297 9.286164 6.254084 6.334303 15 C 1.315147 2.089585 2.091690 5.105938 5.142615 16 H 2.092716 2.448148 3.054523 6.158599 6.203600 17 H 9.043214 9.286560 8.054204 5.291991 5.347339 18 H 2.091218 3.052284 2.449626 4.963866 4.850443 6 7 8 9 10 6 H 0.000000 7 C 2.092985 0.000000 8 H 3.054566 1.073582 0.000000 9 H 2.450837 1.073556 1.823698 0.000000 10 C 4.480397 4.288157 4.503179 4.526366 0.000000 11 H 4.624688 4.867218 5.261337 5.031035 1.074034 12 H 3.543168 3.219768 3.472240 3.522548 1.073419 13 C 5.630066 5.097675 5.067623 5.357921 1.315183 14 H 6.558394 6.149213 6.141103 6.371150 2.092659 15 C 5.273193 5.295097 5.486139 5.609632 9.343181 16 H 6.321511 6.272336 6.411280 6.526333 10.382536 17 H 5.849245 4.950880 4.701260 5.264212 2.091314 18 H 5.055216 5.412198 5.672006 5.849032 9.198229 11 12 13 14 15 11 H 0.000000 12 H 1.823190 0.000000 13 C 2.089588 2.093669 0.000000 14 H 2.447980 3.055840 1.073765 0.000000 15 C 9.743243 8.288809 10.221460 11.263682 0.000000 16 H 10.796687 9.322585 11.239931 12.289231 1.073773 17 H 3.052340 2.452828 1.073771 1.822629 10.035175 18 H 9.530468 8.175750 10.122416 11.136693 1.073784 16 17 18 16 H 0.000000 17 H 11.019710 0.000000 18 H 1.822637 10.005076 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.8786271 0.4073298 0.4012567 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.5015518621 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805713474 A.U. after 9 cycles Convg = 0.5352D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000313562 -0.000331715 0.000319362 2 1 0.000010247 0.000136896 0.000108220 3 1 -0.000286579 0.000386450 -0.000372439 4 6 0.000037175 -0.000023398 0.000082808 5 1 -0.000001459 0.000000435 0.000017391 6 1 0.000004198 -0.000006197 -0.000010497 7 6 -0.000056018 0.000063532 -0.000016931 8 1 -0.000013149 -0.000022320 -0.000022670 9 1 0.000013993 -0.000000109 0.000001176 10 6 0.000027357 0.000021957 0.000004536 11 1 -0.000009643 0.000036150 0.000005620 12 1 0.000035643 -0.000011628 0.000055577 13 6 -0.000011528 -0.000088593 -0.000045987 14 1 0.000019402 0.000000863 -0.000001895 15 6 -0.000059060 -0.000145951 -0.000112010 16 1 -0.000029597 -0.000017197 0.000004445 17 1 -0.000017503 0.000006945 -0.000014420 18 1 0.000022962 -0.000006122 -0.000002287 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386450 RMS 0.000120685 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000219572 RMS 0.000050951 Search for a local minimum. Step number 76 out of a maximum of 96 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 75 76 DE= -2.25D-06 DEPred=-1.66D-06 R= 1.36D+00 SS= 1.41D+00 RLast= 4.14D-01 DXNew= 1.7512D+00 1.2434D+00 Trust test= 1.36D+00 RLast= 4.14D-01 DXMaxT set to 1.24D+00 ITU= 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00001 0.00022 0.00130 0.00210 Eigenvalues --- 0.00290 0.00504 0.01595 0.02320 0.02547 Eigenvalues --- 0.02598 0.02856 0.02906 0.03201 0.03512 Eigenvalues --- 0.03941 0.04161 0.05041 0.06991 0.07791 Eigenvalues --- 0.08207 0.08509 0.10088 0.11943 0.13546 Eigenvalues --- 0.14392 0.15918 0.16256 0.16286 0.17108 Eigenvalues --- 0.18001 0.27259 0.31512 0.36734 0.37153 Eigenvalues --- 0.37236 0.37245 0.37303 0.37415 0.37964 Eigenvalues --- 0.39114 0.39577 0.45571 0.47626 0.59615 Eigenvalues --- 0.74097 0.81447 0.94821 Eigenvalue 1 is 1.10D-06 Eigenvector: D6 D5 D4 D29 D32 1 0.56914 0.56856 0.56855 -0.07855 -0.07819 D26 D28 D31 D25 D30 1 -0.07758 -0.03360 -0.03324 -0.03263 -0.03149 Eigenvalue 2 is 9.60D-06 Eigenvector: D29 D32 D26 D28 D31 1 0.43440 0.42920 0.42781 0.19489 0.18970 D30 D25 D33 D27 D7 1 0.18853 0.18831 0.18334 0.18195 0.18088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 76 75 74 73 72 RFO step: Lambda=-4.72655232D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.99655 0.14740 -0.65999 -0.30854 0.82459 Iteration 1 RMS(Cart)= 0.02420057 RMS(Int)= 0.00559488 Iteration 2 RMS(Cart)= 0.00028043 RMS(Int)= 0.00018066 Iteration 3 RMS(Cart)= 0.00000446 RMS(Int)= 0.00018008 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00018008 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02958 -0.00006 -0.00006 0.00001 -0.00005 2.02953 R2 2.02837 -0.00003 -0.00003 0.00003 0.00000 2.02836 R3 8.10248 0.00003 -0.00149 0.00285 0.00136 8.10383 R4 2.48527 0.00013 -0.00008 0.00004 -0.00004 2.48522 R5 2.02873 0.00001 0.00003 0.00000 0.00002 2.02875 R6 2.02879 0.00000 0.00001 -0.00001 0.00000 2.02879 R7 2.48923 0.00003 0.00005 -0.00003 0.00002 2.48925 R8 2.02878 0.00001 -0.00002 -0.00001 -0.00003 2.02874 R9 2.02873 0.00001 0.00002 0.00000 0.00002 2.02875 R10 8.10344 -0.00002 0.00338 0.00012 0.00350 8.10694 R11 2.02963 0.00000 -0.00003 0.00002 -0.00001 2.02962 R12 2.02847 -0.00003 -0.00009 0.00002 -0.00007 2.02840 R13 2.48534 -0.00006 -0.00006 0.00002 -0.00003 2.48530 R14 2.02912 0.00000 0.00000 0.00000 0.00000 2.02912 R15 2.02913 0.00002 0.00006 0.00001 0.00007 2.02920 R16 2.02914 0.00002 0.00001 0.00000 0.00001 2.02915 R17 2.02916 0.00001 -0.00001 0.00002 0.00001 2.02917 A1 2.03142 -0.00020 -0.00156 -0.00015 -0.00225 2.02917 A2 2.03231 -0.00015 -0.00133 0.00007 -0.00071 2.03161 A3 2.12358 -0.00002 0.00031 -0.00011 0.00020 2.12378 A4 0.00176 0.00011 0.00245 0.00040 0.00283 0.00459 A5 2.12819 0.00022 0.00126 0.00026 0.00205 2.13024 A6 2.12729 0.00016 0.00098 0.00004 0.00050 2.12779 A7 1.65095 0.00001 0.00673 -0.00293 0.00381 1.65475 A8 1.70025 -0.00001 -0.00643 0.00250 -0.00394 1.69631 A9 1.37189 0.00000 -0.00032 0.00038 0.00006 1.37195 A10 2.02966 0.00000 0.00018 -0.00004 0.00012 2.02978 A11 2.12670 0.00001 0.00006 -0.00007 -0.00002 2.12668 A12 2.12683 -0.00001 -0.00024 0.00011 -0.00010 2.12673 A13 2.12649 0.00000 0.00021 -0.00014 0.00008 2.12657 A14 2.12714 0.00000 -0.00061 0.00024 -0.00038 2.12676 A15 1.39661 -0.00004 -0.00313 -0.00104 -0.00417 1.39244 A16 2.02955 0.00000 0.00039 -0.00010 0.00030 2.02985 A17 1.65101 0.00004 0.00791 -0.00043 0.00748 1.65849 A18 1.67385 0.00001 -0.00468 0.00159 -0.00309 1.67076 A19 2.03792 0.00005 -0.00422 0.00238 -0.00237 2.03554 A20 0.08388 0.00005 -0.00164 0.00345 0.00145 0.08533 A21 2.11796 -0.00008 0.00443 -0.00261 0.00234 2.12030 A22 2.02818 0.00004 0.00038 -0.00002 0.00088 2.02907 A23 2.12349 0.00002 -0.00013 -0.00004 -0.00016 2.12333 A24 2.13152 -0.00007 -0.00025 0.00006 -0.00073 2.13079 A25 2.12924 -0.00003 -0.00011 0.00003 -0.00008 2.12916 A26 2.12688 0.00002 0.00012 -0.00003 0.00009 2.12697 A27 2.02707 0.00001 -0.00001 -0.00001 -0.00001 2.02706 A28 2.12938 0.00001 -0.00005 0.00003 -0.00002 2.12936 A29 2.12675 0.00000 0.00000 -0.00002 -0.00002 2.12673 A30 2.02706 -0.00001 0.00006 -0.00002 0.00004 2.02709 D1 2.32266 -0.00002 -0.03101 0.00595 -0.02501 2.29765 D2 -1.91335 -0.00002 -0.03062 0.00575 -0.02480 -1.93815 D3 0.20048 -0.00003 -0.02979 0.00548 -0.02427 0.17620 D4 -2.92556 0.00000 -0.04318 -0.00545 -0.04863 -2.97419 D5 -0.87839 0.00000 -0.04280 -0.00564 -0.04842 -0.92681 D6 1.23544 0.00000 -0.04197 -0.00592 -0.04790 1.18754 D7 -0.81850 0.00003 -0.02755 0.00608 -0.02153 -0.84002 D8 1.22867 0.00003 -0.02716 0.00588 -0.02132 1.20736 D9 -2.94068 0.00002 -0.02634 0.00561 -0.02079 -2.96148 D10 -0.00017 -0.00002 0.00006 0.00004 0.00017 0.00000 D11 3.14142 -0.00002 0.00009 -0.00001 0.00016 3.14158 D12 -3.14044 0.00004 -0.00072 0.00030 -0.00070 -3.14114 D13 0.00115 0.00004 -0.00069 0.00026 -0.00071 0.00044 D14 3.14097 -0.00007 -0.00360 -0.00010 -0.00350 3.13747 D15 -0.00063 -0.00007 -0.00356 -0.00014 -0.00351 -0.00414 D16 1.54085 0.00000 0.00781 -0.00323 0.00458 1.54543 D17 -1.60066 0.00000 0.00782 -0.00315 0.00467 -1.59599 D18 3.09815 0.00002 0.01524 -0.00436 0.01087 3.10902 D19 -0.00086 -0.00001 -0.00004 0.00002 -0.00002 -0.00088 D20 3.14081 -0.00001 -0.00003 0.00010 0.00007 3.14088 D21 1.55643 0.00001 0.00739 -0.00111 0.00627 1.56271 D22 3.14144 -0.00001 -0.00002 -0.00004 -0.00006 3.14138 D23 -0.00007 -0.00001 -0.00001 0.00004 0.00003 -0.00004 D24 -1.58445 0.00001 0.00740 -0.00117 0.00623 -1.57821 D25 0.83754 0.00001 -0.03842 0.01523 -0.02317 0.81438 D26 -0.63783 0.00000 -0.10225 0.03834 -0.06386 -0.70169 D27 -2.39644 -0.00001 -0.03735 0.01195 -0.02543 -2.42187 D28 2.95896 0.00001 -0.03939 0.01517 -0.02421 2.93475 D29 1.48359 0.00000 -0.10321 0.03828 -0.06491 1.41868 D30 -0.27502 -0.00001 -0.03832 0.01188 -0.02648 -0.30150 D31 -1.28112 0.00002 -0.03841 0.01522 -0.02319 -1.30430 D32 -2.75649 0.00001 -0.10224 0.03834 -0.06388 -2.82037 D33 1.76809 0.00000 -0.03734 0.01194 -0.02545 1.74264 D34 -3.04461 0.00003 -0.00117 0.00338 0.00237 -3.04225 D35 0.09725 0.00002 -0.00110 0.00348 0.00254 0.09979 D36 0.00004 0.00001 -0.00021 0.00005 -0.00012 -0.00008 D37 -3.14128 0.00000 -0.00014 0.00015 0.00005 -3.14123 D38 3.14123 -0.00002 0.00041 -0.00014 0.00008 3.14131 D39 -0.00010 -0.00003 0.00049 -0.00004 0.00025 0.00016 Item Value Threshold Converged? Maximum Force 0.000220 0.000450 YES RMS Force 0.000051 0.000300 YES Maximum Displacement 0.085917 0.001800 NO RMS Displacement 0.024215 0.001200 NO Predicted change in Energy=-7.275063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.353369 -2.147060 -1.267898 2 1 0 -2.738833 -1.820033 -2.215475 3 1 0 -2.148148 -1.378102 -0.547692 4 6 0 -1.545804 0.916492 1.622181 5 1 0 -2.056162 0.419406 2.425295 6 1 0 -0.475676 0.830834 1.613387 7 6 0 -2.196521 1.594544 0.699155 8 1 0 -3.266646 1.679952 0.707978 9 1 0 -1.686193 2.092195 -0.103625 10 6 0 -1.548838 4.687380 3.600712 11 1 0 -0.557864 4.766130 4.007289 12 1 0 -1.728334 3.857029 2.944627 13 6 0 -2.486564 5.561792 3.893513 14 1 0 -2.305420 6.391767 4.550246 15 6 0 -2.145413 -3.419520 -1.008762 16 1 0 -2.350614 -4.188088 -1.730009 17 1 0 -3.478470 5.486102 3.489216 18 1 0 -1.760118 -3.749497 -0.062356 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073980 0.000000 3 H 1.073364 1.823654 0.000000 4 C 4.288365 4.862046 3.215016 0.000000 5 H 4.507189 5.197872 3.475362 1.073570 0.000000 6 H 4.549218 5.177756 3.513804 1.073587 1.823843 7 C 4.230071 4.522003 3.223909 1.317256 2.092895 8 H 4.402747 4.590758 3.489905 2.092829 2.450188 9 H 4.446565 4.568751 3.528960 2.092939 3.054593 10 C 8.429721 8.808549 7.372821 4.258425 4.455849 11 H 8.879394 9.319708 7.812070 4.635135 4.862265 12 H 7.361054 7.738009 6.307069 3.229386 3.492052 13 C 9.278163 9.585130 8.246269 5.255738 5.365170 14 H 10.332699 10.648779 9.294329 6.255335 6.344024 15 C 1.315124 2.089657 2.092841 5.107093 5.151511 16 H 2.092689 2.448281 3.055305 6.159678 6.211461 17 H 9.064279 9.298934 8.073641 5.301165 5.369013 18 H 2.091192 3.052318 2.451456 4.965386 4.863723 6 7 8 9 10 6 H 0.000000 7 C 2.092936 0.000000 8 H 3.054551 1.073565 0.000000 9 H 2.450411 1.073568 1.823863 0.000000 10 C 4.469238 4.290007 4.512582 4.525037 0.000000 11 H 4.606960 4.867022 5.267584 5.032163 1.074028 12 H 3.535422 3.221828 3.479750 3.522535 1.073383 13 C 5.623576 5.101676 5.081815 5.353112 1.315165 14 H 6.549586 6.152732 6.155337 6.366182 2.092598 15 C 5.265852 5.297210 5.496270 5.604388 9.344784 16 H 6.315320 6.274027 6.420030 6.521391 10.384284 17 H 5.848678 4.957021 4.718785 5.257316 2.091380 18 H 5.043544 5.415637 5.686999 5.842306 9.200196 11 12 13 14 15 11 H 0.000000 12 H 1.823655 0.000000 13 C 2.089475 2.093207 0.000000 14 H 2.447743 3.055477 1.073764 0.000000 15 C 9.730671 8.291646 10.237805 11.277833 0.000000 16 H 10.784645 9.325414 11.256226 12.303535 1.073779 17 H 3.052327 2.452230 1.073808 1.822652 10.065732 18 H 9.514375 8.179376 10.142816 11.154313 1.073788 16 17 18 16 H 0.000000 17 H 11.049992 0.000000 18 H 1.822667 10.043042 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.0675834 0.4069093 0.4004342 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.4800304649 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805714234 A.U. after 10 cycles Convg = 0.7503D-09 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000160993 -0.000105010 0.000141859 2 1 -0.000005842 0.000020335 0.000000280 3 1 -0.000175335 0.000187031 -0.000184871 4 6 -0.000000695 -0.000031184 0.000088143 5 1 0.000013428 -0.000001337 0.000012110 6 1 0.000004064 -0.000010256 -0.000000331 7 6 0.000015275 0.000047520 -0.000016403 8 1 -0.000017315 -0.000012420 -0.000027936 9 1 -0.000027600 0.000015843 -0.000006815 10 6 -0.000074774 0.000066802 -0.000012822 11 1 -0.000002637 -0.000017470 -0.000028121 12 1 0.000141853 -0.000062840 0.000051845 13 6 -0.000044651 -0.000035121 0.000004517 14 1 0.000008951 0.000010744 -0.000001278 15 6 -0.000007477 -0.000070241 -0.000007010 16 1 -0.000016967 0.000003365 0.000001030 17 1 0.000015052 0.000006982 -0.000012746 18 1 0.000013678 -0.000012744 -0.000001451 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187031 RMS 0.000063729 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000073870 RMS 0.000021515 Search for a local minimum. Step number 77 out of a maximum of 96 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 75 76 77 DE= -7.60D-07 DEPred=-7.28D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 1.63D-01 DXMaxT set to 1.24D+00 ITU= 0 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 ITU= 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00001 0.00021 0.00117 0.00177 Eigenvalues --- 0.00272 0.00492 0.01136 0.02193 0.02544 Eigenvalues --- 0.02589 0.02825 0.02876 0.03219 0.03446 Eigenvalues --- 0.03911 0.04254 0.04764 0.06322 0.07528 Eigenvalues --- 0.07789 0.08303 0.09802 0.12159 0.13432 Eigenvalues --- 0.13912 0.15910 0.16145 0.16285 0.17876 Eigenvalues --- 0.17935 0.27197 0.28941 0.36726 0.37157 Eigenvalues --- 0.37236 0.37262 0.37322 0.37419 0.37872 Eigenvalues --- 0.39205 0.39557 0.43013 0.47590 0.59645 Eigenvalues --- 0.74000 0.81227 0.93201 Eigenvalue 1 is 1.06D-06 Eigenvector: D5 D6 D4 D32 D29 1 0.57050 0.57048 0.57009 -0.06844 -0.06821 D26 D31 D28 D25 D33 1 -0.06801 -0.03534 -0.03511 -0.03491 -0.02754 Eigenvalue 2 is 1.46D-05 Eigenvector: D29 D32 D26 D28 D31 1 0.43629 0.43273 0.43050 0.20116 0.19760 D25 D30 D33 D27 D1 1 0.19537 0.18891 0.18536 0.18312 0.17662 En-DIIS/RFO-DIIS IScMMF= 0 using points: 77 76 75 74 73 RFO step: Lambda=-2.05929529D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.66551 0.90516 -2.65928 0.61509 0.47352 Iteration 1 RMS(Cart)= 0.01525449 RMS(Int)= 0.02417794 Iteration 2 RMS(Cart)= 0.00050675 RMS(Int)= 0.00048013 Iteration 3 RMS(Cart)= 0.00009374 RMS(Int)= 0.00045104 Iteration 4 RMS(Cart)= 0.00000306 RMS(Int)= 0.00045104 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00045104 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02953 0.00001 -0.00008 0.00003 -0.00005 2.02948 R2 2.02836 -0.00002 0.00001 -0.00002 0.00000 2.02836 R3 8.10383 0.00002 -0.00124 -0.00001 -0.00125 8.10258 R4 2.48522 0.00007 -0.00009 -0.00001 -0.00011 2.48512 R5 2.02875 0.00000 0.00006 0.00001 0.00007 2.02882 R6 2.02879 0.00000 -0.00002 0.00004 0.00002 2.02881 R7 2.48925 0.00004 0.00003 0.00008 0.00010 2.48935 R8 2.02874 0.00002 -0.00007 0.00007 0.00001 2.02875 R9 2.02875 0.00000 0.00005 -0.00002 0.00003 2.02877 R10 8.10694 -0.00001 0.00081 -0.00343 -0.00262 8.10432 R11 2.02962 -0.00001 -0.00003 -0.00002 -0.00005 2.02957 R12 2.02840 -0.00001 -0.00009 -0.00001 -0.00010 2.02829 R13 2.48530 0.00000 0.00003 -0.00004 -0.00001 2.48529 R14 2.02912 0.00001 0.00002 -0.00001 0.00001 2.02913 R15 2.02920 -0.00001 0.00007 0.00000 0.00006 2.02927 R16 2.02915 0.00000 0.00001 -0.00001 0.00001 2.02916 R17 2.02917 0.00001 -0.00003 0.00002 -0.00001 2.02916 A1 2.02917 -0.00005 -0.00216 -0.00022 -0.00405 2.02512 A2 2.03161 -0.00001 -0.00196 0.00031 0.00003 2.03163 A3 2.12378 -0.00002 0.00049 -0.00002 0.00046 2.12424 A4 0.00459 0.00007 0.00418 0.00076 0.00467 0.00926 A5 2.13024 0.00006 0.00167 0.00023 0.00358 2.13382 A6 2.12779 0.00003 0.00143 -0.00029 -0.00052 2.12727 A7 1.65475 0.00001 0.00492 -0.00329 0.00163 1.65639 A8 1.69631 -0.00001 -0.00693 0.00182 -0.00510 1.69121 A9 1.37195 0.00000 0.00183 0.00138 0.00321 1.37516 A10 2.02978 -0.00001 0.00016 -0.00015 0.00002 2.02980 A11 2.12668 0.00001 0.00005 0.00005 0.00007 2.12675 A12 2.12673 0.00000 -0.00021 0.00011 -0.00010 2.12663 A13 2.12657 0.00000 0.00012 0.00000 0.00013 2.12670 A14 2.12676 0.00002 -0.00058 0.00027 -0.00035 2.12641 A15 1.39244 -0.00003 -0.00409 0.00047 -0.00362 1.38882 A16 2.02985 -0.00002 0.00046 -0.00026 0.00022 2.03007 A17 1.65849 0.00003 0.00958 -0.00123 0.00836 1.66684 A18 1.67076 0.00000 -0.00540 0.00100 -0.00440 1.66636 A19 2.03554 -0.00001 -0.00253 0.00266 -0.00035 2.03519 A20 0.08533 0.00004 0.00530 0.00527 0.01046 0.09579 A21 2.12030 -0.00002 0.00217 -0.00333 -0.00073 2.11957 A22 2.02907 -0.00002 0.00035 -0.00041 0.00041 2.02948 A23 2.12333 0.00003 -0.00019 0.00013 -0.00008 2.12325 A24 2.13079 -0.00002 -0.00016 0.00028 -0.00034 2.13045 A25 2.12916 0.00000 -0.00006 0.00000 -0.00006 2.12910 A26 2.12697 0.00000 0.00009 -0.00002 0.00007 2.12704 A27 2.02706 0.00001 -0.00003 0.00002 -0.00001 2.02705 A28 2.12936 -0.00002 0.00002 -0.00007 -0.00005 2.12931 A29 2.12673 0.00002 -0.00005 0.00005 0.00000 2.12673 A30 2.02709 0.00000 0.00003 0.00002 0.00005 2.02714 D1 2.29765 -0.00001 -0.02332 0.01511 -0.00796 2.28970 D2 -1.93815 -0.00001 -0.02333 0.01464 -0.00844 -1.94659 D3 0.17620 -0.00002 -0.02238 0.01449 -0.00766 0.16854 D4 -2.97419 0.00000 -0.21248 -0.01467 -0.22712 3.08187 D5 -0.92681 0.00000 -0.21249 -0.01514 -0.22761 -1.15442 D6 1.18754 0.00000 -0.21154 -0.01529 -0.22683 0.96071 D7 -0.84002 0.00002 -0.01878 0.01623 -0.00279 -0.84282 D8 1.20736 0.00001 -0.01878 0.01576 -0.00328 1.20407 D9 -2.96148 0.00001 -0.01784 0.01561 -0.00250 -2.96397 D10 0.00000 -0.00001 0.00003 -0.00003 0.00036 0.00035 D11 3.14158 -0.00001 0.00004 0.00000 0.00039 -3.14122 D12 -3.14114 0.00003 -0.00015 -0.00054 -0.00193 3.14012 D13 0.00044 0.00003 -0.00014 -0.00051 -0.00189 -0.00145 D14 3.13747 -0.00004 -0.00476 -0.00121 -0.00508 3.13239 D15 -0.00414 -0.00004 -0.00475 -0.00118 -0.00504 -0.00918 D16 1.54543 0.00000 0.00706 -0.00318 0.00388 1.54931 D17 -1.59599 0.00000 0.00705 -0.00291 0.00415 -1.59185 D18 3.10902 0.00002 0.01591 -0.00435 0.01156 3.12059 D19 -0.00088 -0.00001 0.00002 -0.00009 -0.00007 -0.00095 D20 3.14088 -0.00001 0.00002 0.00018 0.00020 3.14108 D21 1.56271 0.00001 0.00888 -0.00126 0.00762 1.57032 D22 3.14138 -0.00001 -0.00003 -0.00017 -0.00020 3.14118 D23 -0.00004 -0.00001 -0.00004 0.00010 0.00006 0.00002 D24 -1.57821 0.00001 0.00882 -0.00134 0.00748 -1.57073 D25 0.81438 0.00002 -0.02078 0.02516 0.00438 0.81876 D26 -0.70169 0.00002 -0.06982 0.05523 -0.01454 -0.71623 D27 -2.42187 0.00000 -0.02716 0.01882 -0.00834 -2.43022 D28 2.93475 0.00001 -0.02212 0.02534 0.00321 2.93796 D29 1.41868 0.00001 -0.07117 0.05542 -0.01572 1.40297 D30 -0.30150 -0.00001 -0.02851 0.01901 -0.00952 -0.31101 D31 -1.30430 0.00000 -0.02092 0.02503 0.00407 -1.30023 D32 -2.82037 0.00000 -0.06997 0.05511 -0.01485 -2.83522 D33 1.74264 -0.00002 -0.02731 0.01870 -0.00865 1.73399 D34 -3.04225 0.00003 0.00676 0.00618 0.01301 -3.02923 D35 0.09979 0.00001 0.00696 0.00608 0.01311 0.11289 D36 -0.00008 0.00001 -0.00002 -0.00035 -0.00037 -0.00045 D37 -3.14123 -0.00001 0.00017 -0.00045 -0.00028 -3.14151 D38 3.14131 -0.00002 0.00024 0.00055 0.00070 -3.14118 D39 0.00016 -0.00004 0.00043 0.00044 0.00080 0.00095 Item Value Threshold Converged? Maximum Force 0.000074 0.000450 YES RMS Force 0.000022 0.000300 YES Maximum Displacement 0.046126 0.001800 NO RMS Displacement 0.015368 0.001200 NO Predicted change in Energy=-1.514540D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.345270 -2.148562 -1.270082 2 1 0 -2.733907 -1.823575 -2.217034 3 1 0 -2.146325 -1.375721 -0.552278 4 6 0 -1.568108 0.916807 1.625418 5 1 0 -2.080438 0.418388 2.426494 6 1 0 -0.497913 0.831599 1.619358 7 6 0 -2.216566 1.595813 0.701427 8 1 0 -3.286752 1.680752 0.707213 9 1 0 -1.703893 2.094493 -0.099235 10 6 0 -1.543415 4.681326 3.602935 11 1 0 -0.550023 4.755733 4.004331 12 1 0 -1.733077 3.846531 2.955496 13 6 0 -2.472232 5.566804 3.890803 14 1 0 -2.281011 6.401703 4.538384 15 6 0 -2.129968 -3.419703 -1.010755 16 1 0 -2.331748 -4.189616 -1.731537 17 1 0 -3.466545 5.495756 3.491514 18 1 0 -1.741797 -3.747204 -0.064670 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073953 0.000000 3 H 1.073362 1.821330 0.000000 4 C 4.287702 4.861401 3.214402 0.000000 5 H 4.508219 5.197670 3.477966 1.073605 0.000000 6 H 4.543451 5.173734 3.507923 1.073598 1.823897 7 C 4.233645 4.525182 3.225945 1.317310 2.093016 8 H 4.411318 4.597517 3.496987 2.092953 2.450446 9 H 4.448118 4.571352 3.527517 2.092799 3.054574 10 C 8.428323 8.809259 7.370014 4.252386 4.454778 11 H 8.871958 9.314614 7.804203 4.629587 4.862541 12 H 7.360124 7.739950 6.304535 3.221739 3.486068 13 C 9.283195 9.591238 8.248989 5.250893 5.366925 14 H 10.336800 10.653450 9.296306 6.251215 6.348257 15 C 1.315068 2.089850 2.094834 5.105919 5.152482 16 H 2.092613 2.448590 3.056639 6.158560 6.211770 17 H 9.075552 9.311116 8.081610 5.296522 5.369844 18 H 2.091137 3.052426 2.454656 4.963826 4.865464 6 7 8 9 10 6 H 0.000000 7 C 2.092937 0.000000 8 H 3.054618 1.073567 0.000000 9 H 2.450072 1.073581 1.824002 0.000000 10 C 4.455115 4.288621 4.519720 4.519239 0.000000 11 H 4.592346 4.865351 5.274105 5.025224 1.074003 12 H 3.521464 3.221850 3.487016 3.521629 1.073327 13 C 5.610665 5.099633 5.089213 5.344876 1.315158 14 H 6.536529 6.150039 6.162529 6.355521 2.092561 15 C 5.258770 5.300421 5.504925 5.605244 9.341137 16 H 6.309045 6.277242 6.428123 6.522932 10.381314 17 H 5.837132 4.955461 4.726406 5.250621 2.091445 18 H 5.034743 5.418500 5.696086 5.841922 9.194063 11 12 13 14 15 11 H 0.000000 12 H 1.823821 0.000000 13 C 2.089405 2.092962 0.000000 14 H 2.447601 3.055270 1.073771 0.000000 15 C 9.720343 8.287751 10.242056 11.281656 0.000000 16 H 10.774693 9.322357 11.261358 12.308149 1.073783 17 H 3.052329 2.451973 1.073842 1.822682 10.076818 18 H 9.501423 8.172288 10.145445 11.157024 1.073783 16 17 18 16 H 0.000000 17 H 11.062299 0.000000 18 H 1.822694 10.052538 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 12.1821783 0.4069337 0.4002902 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.4925799850 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805715227 A.U. after 9 cycles Convg = 0.4284D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000190769 0.000321363 -0.000146254 2 1 -0.000015895 -0.000201258 -0.000185376 3 1 0.000074301 -0.000153418 0.000127871 4 6 -0.000050597 -0.000029672 0.000068387 5 1 0.000023880 0.000010195 -0.000009813 6 1 -0.000002453 -0.000008505 0.000006272 7 6 0.000088642 -0.000014330 0.000009818 8 1 -0.000004546 -0.000002516 -0.000024311 9 1 -0.000063342 0.000035036 -0.000005000 10 6 -0.000113245 0.000140936 -0.000066879 11 1 0.000009535 -0.000049384 -0.000016496 12 1 0.000172752 -0.000108553 0.000046175 13 6 -0.000068488 -0.000012365 0.000044470 14 1 -0.000001892 0.000008184 0.000003765 15 6 0.000084359 0.000047003 0.000161200 16 1 0.000019569 0.000036645 -0.000014820 17 1 0.000044386 0.000006469 -0.000011647 18 1 -0.000006198 -0.000025829 0.000012636 ------------------------------------------------------------------- Cartesian Forces: Max 0.000321363 RMS 0.000089808 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000238698 RMS 0.000052720 Search for a local minimum. Step number 78 out of a maximum of 96 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 76 77 78 DE= -9.94D-07 DEPred=-1.51D-06 R= 6.56D-01 SS= 1.41D+00 RLast= 3.96D-01 DXNew= 2.0912D+00 1.1888D+00 Trust test= 6.56D-01 RLast= 3.96D-01 DXMaxT set to 1.24D+00 ITU= 1 0 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 ITU= 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00002 0.00021 0.00112 0.00181 Eigenvalues --- 0.00270 0.00516 0.01168 0.02183 0.02537 Eigenvalues --- 0.02583 0.02819 0.02872 0.03212 0.03405 Eigenvalues --- 0.03912 0.04234 0.04548 0.06365 0.07424 Eigenvalues --- 0.07779 0.08276 0.09542 0.12071 0.13421 Eigenvalues --- 0.14035 0.15885 0.16133 0.16288 0.17827 Eigenvalues --- 0.17929 0.27213 0.30656 0.36722 0.37156 Eigenvalues --- 0.37236 0.37259 0.37323 0.37418 0.37884 Eigenvalues --- 0.39366 0.39705 0.44904 0.47655 0.59702 Eigenvalues --- 0.74052 0.81174 0.92822 Eigenvalue 1 is 2.69D-06 Eigenvector: D6 D5 D4 D32 D29 1 0.56158 0.56148 0.56072 -0.10557 -0.10557 D26 D31 D28 D25 D33 1 -0.10532 -0.05036 -0.05035 -0.05010 -0.04371 Eigenvalue 2 is 1.65D-05 Eigenvector: D29 D32 D26 D28 D31 1 0.42359 0.42004 0.41779 0.20071 0.19716 D25 D30 D33 D27 D7 1 0.19491 0.18925 0.18570 0.18345 0.17867 En-DIIS/RFO-DIIS IScMMF= 0 using points: 78 77 76 75 74 RFO step: Lambda=-5.46520163D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.03276 -0.56565 1.34823 -0.71903 -0.09631 Iteration 1 RMS(Cart)= 0.02765859 RMS(Int)= 0.00723888 Iteration 2 RMS(Cart)= 0.00760473 RMS(Int)= 0.00021413 Iteration 3 RMS(Cart)= 0.00004049 RMS(Int)= 0.00014119 Iteration 4 RMS(Cart)= 0.00000009 RMS(Int)= 0.00014119 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02948 0.00011 -0.00004 0.00002 -0.00002 2.02946 R2 2.02836 -0.00001 0.00004 -0.00001 0.00003 2.02839 R3 8.10258 0.00002 0.00133 0.00056 0.00189 8.10447 R4 2.48512 -0.00001 -0.00008 0.00012 0.00003 2.48515 R5 2.02882 -0.00002 0.00001 -0.00003 -0.00002 2.02880 R6 2.02881 0.00000 -0.00002 0.00000 -0.00001 2.02879 R7 2.48935 -0.00002 0.00000 -0.00001 -0.00001 2.48934 R8 2.02875 0.00000 -0.00002 0.00000 -0.00002 2.02873 R9 2.02877 -0.00001 0.00000 -0.00002 -0.00002 2.02875 R10 8.10432 0.00000 -0.00342 -0.00263 -0.00605 8.09827 R11 2.02957 0.00000 0.00000 0.00004 0.00004 2.02961 R12 2.02829 0.00003 -0.00002 0.00000 -0.00002 2.02828 R13 2.48529 0.00003 0.00005 -0.00005 0.00000 2.48529 R14 2.02913 0.00001 0.00000 -0.00001 -0.00001 2.02913 R15 2.02927 -0.00004 0.00001 -0.00003 -0.00002 2.02925 R16 2.02916 -0.00002 0.00000 0.00000 0.00000 2.02915 R17 2.02916 0.00002 -0.00002 0.00000 -0.00002 2.02914 A1 2.02512 0.00024 0.00178 -0.00008 0.00202 2.02714 A2 2.03163 0.00023 0.00087 0.00035 0.00090 2.03253 A3 2.12424 -0.00003 0.00011 -0.00012 -0.00001 2.12424 A4 0.00926 -0.00001 -0.00371 0.00048 -0.00287 0.00639 A5 2.13382 -0.00021 -0.00189 0.00020 -0.00201 2.13181 A6 2.12727 -0.00020 -0.00097 -0.00022 -0.00086 2.12641 A7 1.65639 0.00001 -0.00357 -0.00265 -0.00622 1.65017 A8 1.69121 0.00000 0.00025 0.00024 0.00048 1.69170 A9 1.37516 -0.00001 0.00313 0.00218 0.00532 1.38048 A10 2.02980 -0.00001 0.00003 0.00001 0.00002 2.02982 A11 2.12675 0.00001 -0.00003 0.00007 0.00005 2.12680 A12 2.12663 0.00000 0.00000 -0.00008 -0.00007 2.12656 A13 2.12670 -0.00002 0.00011 -0.00004 0.00007 2.12677 A14 2.12641 0.00005 -0.00017 0.00014 -0.00004 2.12637 A15 1.38882 0.00000 0.00008 0.00032 0.00040 1.38922 A16 2.03007 -0.00003 0.00006 -0.00010 -0.00003 2.03004 A17 1.66684 0.00001 0.00019 0.00052 0.00070 1.66755 A18 1.66636 -0.00001 -0.00034 -0.00082 -0.00116 1.66520 A19 2.03519 -0.00003 0.00341 0.00283 0.00670 2.04189 A20 0.09579 0.00004 0.00491 0.00397 0.00899 0.10479 A21 2.11957 0.00000 -0.00361 -0.00332 -0.00747 2.11210 A22 2.02948 -0.00004 -0.00048 0.00009 -0.00088 2.02860 A23 2.12325 0.00003 -0.00020 0.00013 -0.00011 2.12314 A24 2.13045 0.00001 0.00068 -0.00022 0.00099 2.13144 A25 2.12910 0.00001 0.00003 -0.00004 -0.00001 2.12908 A26 2.12704 -0.00002 0.00003 -0.00002 0.00001 2.12705 A27 2.02705 0.00001 -0.00005 0.00006 0.00000 2.02705 A28 2.12931 -0.00005 0.00005 -0.00004 0.00001 2.12932 A29 2.12673 0.00005 -0.00005 0.00005 0.00000 2.12674 A30 2.02714 0.00001 0.00000 -0.00001 -0.00001 2.02713 D1 2.28970 0.00002 0.02599 0.01576 0.04171 2.33141 D2 -1.94659 0.00001 0.02538 0.01533 0.04070 -1.90590 D3 0.16854 0.00001 0.02544 0.01526 0.04068 0.20922 D4 3.08187 0.00000 -0.18592 0.00124 -0.18470 2.89717 D5 -1.15442 0.00000 -0.18653 0.00081 -0.18572 -1.34014 D6 0.96071 0.00000 -0.18647 0.00074 -0.18573 0.77498 D7 -0.84282 -0.00001 0.02158 0.01501 0.03661 -0.80620 D8 1.20407 -0.00002 0.02097 0.01458 0.03559 1.23967 D9 -2.96397 -0.00002 0.02103 0.01451 0.03558 -2.92840 D10 0.00035 0.00000 -0.00008 -0.00030 -0.00043 -0.00007 D11 -3.14122 -0.00001 -0.00006 -0.00032 -0.00042 3.14155 D12 3.14012 0.00002 0.00031 0.00078 0.00124 3.14136 D13 -0.00145 0.00001 0.00034 0.00077 0.00125 -0.00020 D14 3.13239 0.00003 0.00456 0.00049 0.00495 3.13734 D15 -0.00918 0.00002 0.00458 0.00047 0.00496 -0.00422 D16 1.54931 0.00000 -0.00221 -0.00178 -0.00399 1.54533 D17 -1.59185 0.00000 -0.00228 -0.00177 -0.00405 -1.59589 D18 3.12059 0.00001 -0.00196 -0.00096 -0.00292 3.11767 D19 -0.00095 -0.00001 0.00009 0.00004 0.00013 -0.00082 D20 3.14108 -0.00001 0.00002 0.00005 0.00007 3.14115 D21 1.57032 0.00001 0.00034 0.00086 0.00120 1.57153 D22 3.14118 -0.00001 0.00001 -0.00013 -0.00012 3.14106 D23 0.00002 -0.00001 -0.00006 -0.00012 -0.00018 -0.00016 D24 -1.57073 0.00001 0.00026 0.00069 0.00095 -1.56978 D25 0.81876 0.00002 0.03340 0.02402 0.05744 0.87620 D26 -0.71623 0.00003 0.07341 0.04917 0.12255 -0.59368 D27 -2.43022 0.00003 0.02826 0.02038 0.04867 -2.38155 D28 2.93796 0.00000 0.03350 0.02390 0.05741 2.99537 D29 1.40297 0.00001 0.07351 0.04905 0.12251 1.52548 D30 -0.31101 0.00001 0.02835 0.02026 0.04863 -0.26238 D31 -1.30023 -0.00003 0.03355 0.02375 0.05731 -1.24292 D32 -2.83522 -0.00001 0.07356 0.04890 0.12241 -2.71281 D33 1.73399 -0.00002 0.02840 0.02011 0.04853 1.78251 D34 -3.02923 0.00002 0.00519 0.00392 0.00900 -3.02024 D35 0.11289 0.00000 0.00531 0.00368 0.00889 0.12178 D36 -0.00045 0.00002 -0.00004 0.00024 0.00020 -0.00025 D37 -3.14151 0.00000 0.00008 0.00000 0.00008 -3.14142 D38 -3.14118 -0.00003 0.00017 -0.00024 0.00004 -3.14113 D39 0.00095 -0.00005 0.00030 -0.00048 -0.00007 0.00088 Item Value Threshold Converged? Maximum Force 0.000239 0.000450 YES RMS Force 0.000053 0.000300 YES Maximum Displacement 0.128226 0.001800 NO RMS Displacement 0.035227 0.001200 NO Predicted change in Energy=-4.118338D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.332462 -2.149737 -1.271884 2 1 0 -2.680430 -1.826349 -2.235053 3 1 0 -2.137159 -1.375129 -0.554964 4 6 0 -1.559693 0.928326 1.612782 5 1 0 -2.076297 0.428999 2.410530 6 1 0 -0.489618 0.841527 1.611243 7 6 0 -2.203009 1.610045 0.687205 8 1 0 -3.273071 1.696569 0.688280 9 1 0 -1.685985 2.109544 -0.110126 10 6 0 -1.535821 4.688826 3.592511 11 1 0 -0.533617 4.801651 3.961812 12 1 0 -1.713098 3.846560 2.951283 13 6 0 -2.488158 5.538243 3.910610 14 1 0 -2.308286 6.380411 4.551996 15 6 0 -2.157481 -3.422674 -0.991764 16 1 0 -2.353788 -4.195736 -1.710681 17 1 0 -3.491367 5.428807 3.543581 18 1 0 -1.809652 -3.748562 -0.029578 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073944 0.000000 3 H 1.073376 1.822482 0.000000 4 C 4.288700 4.863140 3.215354 0.000000 5 H 4.502852 5.199328 3.471705 1.073596 0.000000 6 H 4.544905 5.168290 3.510044 1.073591 1.823894 7 C 4.241551 4.536114 3.233974 1.317303 2.093030 8 H 4.418265 4.616064 3.503039 2.092980 2.450539 9 H 4.461961 4.582084 3.541806 2.092758 3.054551 10 C 8.429884 8.815790 7.371209 4.249854 4.453687 11 H 8.885338 9.324181 7.818263 4.644720 4.889420 12 H 7.360322 7.746981 6.303939 3.214219 3.479088 13 C 9.272947 9.593924 8.237674 5.233870 5.340810 14 H 10.328679 10.656146 9.287558 6.238958 6.329218 15 C 1.315087 2.089856 2.093716 5.106096 5.139803 16 H 2.092632 2.448603 3.055885 6.158897 6.200771 17 H 9.053513 9.310613 8.057636 5.264377 5.318299 18 H 2.091147 3.052422 2.452850 4.963175 4.845331 6 7 8 9 10 6 H 0.000000 7 C 2.092887 0.000000 8 H 3.054598 1.073555 0.000000 9 H 2.449954 1.073569 1.823964 0.000000 10 C 4.452154 4.285421 4.517322 4.514950 0.000000 11 H 4.605399 4.867882 5.278462 5.015583 1.074023 12 H 3.510390 3.219947 3.489579 3.519970 1.073319 13 C 5.598249 5.089439 5.075230 5.344697 1.315158 14 H 6.529534 6.140365 6.147966 6.353184 2.092551 15 C 5.266956 5.305588 5.502157 5.621835 9.338012 16 H 6.315404 6.283286 6.428013 6.539442 10.379228 17 H 5.812707 4.939806 4.704253 5.256090 2.091441 18 H 5.050118 5.420625 5.683868 5.859965 9.186078 11 12 13 14 15 11 H 0.000000 12 H 1.823333 0.000000 13 C 2.089358 2.093518 0.000000 14 H 2.447498 3.055639 1.073767 0.000000 15 C 9.737267 8.281718 10.219621 11.263058 0.000000 16 H 10.790884 9.317882 11.241322 12.291382 1.073780 17 H 3.052298 2.452868 1.073832 1.822672 10.034805 18 H 9.521849 8.159701 10.110895 11.128142 1.073774 16 17 18 16 H 0.000000 17 H 11.024208 0.000000 18 H 1.822679 9.990982 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.9891568 0.4074050 0.4013508 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.5239582254 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805720419 A.U. after 10 cycles Convg = 0.1538D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000052521 0.000137728 0.000027302 2 1 -0.000027950 -0.000102430 -0.000098444 3 1 -0.000079393 0.000034642 -0.000031414 4 6 -0.000041759 -0.000056730 0.000052622 5 1 0.000021174 0.000015419 0.000002020 6 1 0.000004796 -0.000012826 0.000016409 7 6 0.000085329 -0.000020591 0.000008465 8 1 -0.000007555 -0.000001756 -0.000022700 9 1 -0.000064303 0.000037179 -0.000014894 10 6 0.000051023 0.000109613 -0.000007102 11 1 0.000009714 -0.000001300 0.000006977 12 1 0.000021827 -0.000050425 0.000020121 13 6 -0.000085203 -0.000067820 -0.000011400 14 1 0.000004090 0.000001893 0.000007945 15 6 0.000015294 -0.000025421 0.000052384 16 1 0.000000395 0.000016759 -0.000004588 17 1 0.000033871 0.000007503 -0.000015630 18 1 0.000006127 -0.000021436 0.000011927 ------------------------------------------------------------------- Cartesian Forces: Max 0.000137728 RMS 0.000045383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000142882 RMS 0.000032058 Search for a local minimum. Step number 79 out of a maximum of 96 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 78 79 DE= -5.19D-06 DEPred=-4.12D-06 R= 1.26D+00 SS= 1.41D+00 RLast= 4.18D-01 DXNew= 2.0912D+00 1.2535D+00 Trust test= 1.26D+00 RLast= 4.18D-01 DXMaxT set to 1.25D+00 ITU= 1 1 0 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 ITU= 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00002 0.00021 0.00096 0.00199 Eigenvalues --- 0.00284 0.00506 0.01435 0.02213 0.02532 Eigenvalues --- 0.02578 0.02837 0.02865 0.03206 0.03344 Eigenvalues --- 0.03928 0.04175 0.04553 0.06593 0.07560 Eigenvalues --- 0.07786 0.08284 0.09654 0.12130 0.13417 Eigenvalues --- 0.13694 0.15937 0.16121 0.16338 0.16924 Eigenvalues --- 0.17919 0.27209 0.29072 0.36718 0.37144 Eigenvalues --- 0.37236 0.37246 0.37314 0.37422 0.37866 Eigenvalues --- 0.39087 0.39502 0.42587 0.47612 0.59600 Eigenvalues --- 0.73902 0.81214 0.93037 Eigenvalue 1 is 1.56D-06 Eigenvector: D6 D5 D4 D29 D32 1 0.54946 0.54924 0.54835 -0.14128 -0.14123 D26 D28 D31 D25 D30 1 -0.14109 -0.06543 -0.06539 -0.06524 -0.05867 Eigenvalue 2 is 1.60D-05 Eigenvector: D29 D32 D26 D28 D31 1 0.41933 0.41626 0.41469 0.19634 0.19327 D25 D30 D33 D27 D4 1 0.19170 0.18784 0.18478 0.18320 0.17972 En-DIIS/RFO-DIIS IScMMF= 0 using points: 79 78 77 76 75 RFO step: Lambda=-2.33781140D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.48843 -0.63670 0.52734 -0.82171 0.44264 Iteration 1 RMS(Cart)= 0.02125827 RMS(Int)= 0.00051189 Iteration 2 RMS(Cart)= 0.00028006 RMS(Int)= 0.00004289 Iteration 3 RMS(Cart)= 0.00000034 RMS(Int)= 0.00004289 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02946 0.00007 0.00001 0.00002 0.00003 2.02949 R2 2.02839 -0.00001 -0.00001 -0.00002 -0.00002 2.02836 R3 8.10447 0.00001 0.00070 0.00111 0.00181 8.10628 R4 2.48515 0.00004 0.00007 -0.00001 0.00006 2.48521 R5 2.02880 -0.00002 -0.00002 -0.00001 -0.00003 2.02877 R6 2.02879 0.00001 0.00000 0.00001 0.00001 2.02880 R7 2.48934 0.00000 -0.00002 0.00002 0.00000 2.48934 R8 2.02873 0.00001 0.00000 0.00002 0.00001 2.02874 R9 2.02875 0.00000 -0.00001 -0.00001 -0.00002 2.02873 R10 8.09827 0.00001 -0.00046 -0.00203 -0.00249 8.09579 R11 2.02961 0.00001 0.00003 -0.00004 -0.00001 2.02960 R12 2.02828 0.00002 0.00001 0.00002 0.00003 2.02830 R13 2.48529 -0.00001 -0.00003 0.00002 -0.00001 2.48528 R14 2.02913 0.00001 -0.00001 0.00002 0.00001 2.02914 R15 2.02925 -0.00003 -0.00001 -0.00001 -0.00002 2.02923 R16 2.02915 -0.00001 0.00000 0.00000 -0.00001 2.02915 R17 2.02914 0.00002 0.00000 0.00002 0.00002 2.02916 A1 2.02714 0.00007 0.00040 0.00013 0.00041 2.02754 A2 2.03253 0.00014 -0.00003 0.00063 0.00071 2.03325 A3 2.12424 -0.00005 -0.00010 -0.00015 -0.00025 2.12398 A4 0.00639 0.00009 0.00005 0.00046 0.00032 0.00671 A5 2.13181 -0.00002 -0.00030 0.00002 -0.00016 2.13166 A6 2.12641 -0.00010 0.00015 -0.00048 -0.00046 2.12595 A7 1.65017 0.00003 -0.00111 -0.00258 -0.00369 1.64647 A8 1.69170 0.00001 0.00040 0.00148 0.00188 1.69358 A9 1.38048 -0.00004 0.00063 0.00106 0.00168 1.38216 A10 2.02982 -0.00001 0.00001 -0.00009 -0.00007 2.02976 A11 2.12680 0.00000 0.00002 -0.00005 -0.00003 2.12677 A12 2.12656 0.00001 -0.00003 0.00014 0.00010 2.12666 A13 2.12677 -0.00002 -0.00002 -0.00017 -0.00019 2.12658 A14 2.12637 0.00005 0.00006 0.00041 0.00047 2.12684 A15 1.38922 0.00003 0.00014 0.00004 0.00018 1.38940 A16 2.03004 -0.00003 -0.00004 -0.00024 -0.00028 2.02976 A17 1.66755 0.00000 -0.00002 -0.00004 -0.00006 1.66749 A18 1.66520 -0.00002 -0.00014 0.00015 0.00001 1.66521 A19 2.04189 0.00003 0.00141 0.00377 0.00509 2.04697 A20 0.10479 0.00003 0.00067 0.00307 0.00381 0.10860 A21 2.11210 -0.00007 -0.00153 -0.00426 -0.00566 2.10644 A22 2.02860 0.00002 -0.00013 0.00044 0.00042 2.02902 A23 2.12314 0.00005 0.00003 0.00022 0.00027 2.12341 A24 2.13144 -0.00007 0.00009 -0.00065 -0.00068 2.13076 A25 2.12908 0.00000 -0.00002 0.00006 0.00004 2.12912 A26 2.12705 -0.00001 -0.00001 -0.00005 -0.00006 2.12699 A27 2.02705 0.00001 0.00003 0.00000 0.00002 2.02708 A28 2.12932 -0.00003 -0.00002 -0.00005 -0.00007 2.12925 A29 2.12674 0.00003 0.00002 0.00008 0.00011 2.12684 A30 2.02713 0.00000 -0.00001 -0.00003 -0.00004 2.02709 D1 2.33141 0.00000 0.00594 0.01460 0.02055 2.35196 D2 -1.90590 -0.00001 0.00583 0.01428 0.02011 -1.88579 D3 0.20922 0.00000 0.00574 0.01422 0.01997 0.22919 D4 2.89717 0.00000 0.02809 -0.01735 0.01074 2.90791 D5 -1.34014 -0.00001 0.02798 -0.01768 0.01030 -1.32984 D6 0.77498 0.00000 0.02789 -0.01773 0.01016 0.78514 D7 -0.80620 0.00001 0.00527 0.01547 0.02073 -0.78547 D8 1.23967 0.00000 0.00516 0.01515 0.02029 1.25996 D9 -2.92840 0.00001 0.00507 0.01509 0.02016 -2.90824 D10 -0.00007 -0.00001 -0.00019 0.00017 -0.00001 -0.00008 D11 3.14155 -0.00001 -0.00020 0.00019 -0.00001 3.14154 D12 3.14136 0.00003 0.00061 -0.00066 -0.00007 3.14129 D13 -0.00020 0.00003 0.00059 -0.00064 -0.00007 -0.00027 D14 3.13734 -0.00002 0.00052 -0.00074 -0.00020 3.13713 D15 -0.00422 -0.00002 0.00051 -0.00072 -0.00020 -0.00443 D16 1.54533 -0.00001 -0.00091 -0.00250 -0.00341 1.54191 D17 -1.59589 0.00000 -0.00093 -0.00237 -0.00330 -1.59919 D18 3.11767 0.00001 -0.00085 -0.00249 -0.00334 3.11433 D19 -0.00082 -0.00001 0.00003 -0.00009 -0.00006 -0.00088 D20 3.14115 0.00000 0.00001 0.00004 0.00005 3.14120 D21 1.57153 0.00001 0.00010 -0.00008 0.00001 1.57154 D22 3.14106 -0.00001 -0.00005 -0.00010 -0.00015 3.14091 D23 -0.00016 -0.00001 -0.00006 0.00002 -0.00004 -0.00020 D24 -1.56978 0.00001 0.00002 -0.00010 -0.00008 -1.56986 D25 0.87620 0.00003 0.00859 0.02439 0.03296 0.90917 D26 -0.59368 0.00003 0.01903 0.05185 0.07088 -0.52280 D27 -2.38155 0.00003 0.00835 0.02176 0.03011 -2.35144 D28 2.99537 0.00001 0.00856 0.02422 0.03278 3.02815 D29 1.52548 0.00001 0.01901 0.05168 0.07069 1.59618 D30 -0.26238 0.00001 0.00832 0.02159 0.02992 -0.23246 D31 -1.24292 -0.00003 0.00849 0.02400 0.03249 -1.21044 D32 -2.71281 -0.00002 0.01894 0.05146 0.07040 -2.64240 D33 1.78251 -0.00002 0.00825 0.02137 0.02963 1.81214 D34 -3.02024 0.00001 0.00029 0.00249 0.00278 -3.01746 D35 0.12178 0.00000 0.00018 0.00256 0.00274 0.12452 D36 -0.00025 0.00001 0.00015 -0.00005 0.00009 -0.00016 D37 -3.14142 0.00000 0.00004 0.00002 0.00005 -3.14137 D38 -3.14113 -0.00002 -0.00015 -0.00020 -0.00033 -3.14147 D39 0.00088 -0.00004 -0.00025 -0.00013 -0.00037 0.00051 Item Value Threshold Converged? Maximum Force 0.000143 0.000450 YES RMS Force 0.000032 0.000300 YES Maximum Displacement 0.081235 0.001800 NO RMS Displacement 0.021281 0.001200 NO Predicted change in Energy=-1.898637D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.326252 -2.149771 -1.272173 2 1 0 -2.653664 -1.827912 -2.243051 3 1 0 -2.130298 -1.373492 -0.557259 4 6 0 -1.551431 0.935015 1.606180 5 1 0 -2.070862 0.435712 2.402081 6 1 0 -0.481417 0.847412 1.607991 7 6 0 -2.191421 1.617511 0.678873 8 1 0 -3.261447 1.704548 0.676782 9 1 0 -1.672045 2.117122 -0.116840 10 6 0 -1.531887 4.694277 3.586120 11 1 0 -0.526668 4.831135 3.938711 12 1 0 -1.699831 3.848531 2.946940 13 6 0 -2.499404 5.519629 3.921273 14 1 0 -2.329670 6.365354 4.560750 15 6 0 -2.175805 -3.423344 -0.980785 16 1 0 -2.372744 -4.198150 -1.697646 17 1 0 -3.505576 5.385819 3.570838 18 1 0 -1.848569 -3.748072 -0.010999 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073962 0.000000 3 H 1.073363 1.822718 0.000000 4 C 4.289658 4.864695 3.216327 0.000000 5 H 4.500010 5.200086 3.469070 1.073578 0.000000 6 H 4.547732 5.167836 3.512766 1.073595 1.823845 7 C 4.244664 4.541172 3.236952 1.317303 2.092995 8 H 4.419139 4.623105 3.503810 2.092873 2.450325 9 H 4.468686 4.587770 3.548006 2.093018 3.054694 10 C 8.430600 8.819102 7.371805 4.248835 4.452844 11 H 8.895216 9.331731 7.828332 4.655169 4.905662 12 H 7.360227 7.750343 6.303510 3.210645 3.475899 13 C 9.263992 9.592134 8.228524 5.222738 5.323327 14 H 10.321354 10.654871 9.280275 6.230868 6.315654 15 C 1.315116 2.089753 2.093643 5.106616 5.132943 16 H 2.092617 2.448349 3.055807 6.159480 6.194479 17 H 9.034970 9.304030 8.038710 5.242922 5.284691 18 H 2.091247 3.052417 2.452836 4.963352 4.834916 6 7 8 9 10 6 H 0.000000 7 C 2.092946 0.000000 8 H 3.054569 1.073561 0.000000 9 H 2.450469 1.073556 1.823801 0.000000 10 C 4.451387 4.284105 4.515983 4.513678 0.000000 11 H 4.615664 4.870865 5.281547 5.012510 1.074018 12 H 3.504859 3.219199 3.491264 3.519276 1.073332 13 C 5.590452 5.082768 5.065794 5.344898 1.315151 14 H 6.525527 6.134337 6.138121 6.352936 2.092572 15 C 5.273715 5.307064 5.497402 5.630003 9.336328 16 H 6.321554 6.285112 6.424138 6.547716 10.377884 17 H 5.796158 4.928551 4.689021 5.257869 2.091391 18 H 5.060505 5.420605 5.674534 5.868804 9.182201 11 12 13 14 15 11 H 0.000000 12 H 1.823577 0.000000 13 C 2.089501 2.093133 0.000000 14 H 2.447769 3.055401 1.073774 0.000000 15 C 9.749745 8.278511 10.203512 11.249484 0.000000 16 H 10.802986 9.315260 11.226020 12.278314 1.073778 17 H 3.052359 2.452186 1.073821 1.822682 10.004345 18 H 9.536794 8.153521 10.088440 11.109173 1.073787 16 17 18 16 H 0.000000 17 H 10.995122 0.000000 18 H 1.822665 9.950035 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.8515213 0.4077939 0.4021175 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.5479185147 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805722777 A.U. after 10 cycles Convg = 0.8414D-09 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000058226 0.000051422 0.000029910 2 1 -0.000020005 -0.000068452 -0.000069244 3 1 -0.000087549 0.000067214 -0.000050975 4 6 0.000001119 -0.000052930 0.000021604 5 1 0.000011257 0.000013579 0.000012046 6 1 0.000003636 -0.000007331 0.000012468 7 6 0.000014054 -0.000034360 0.000011172 8 1 -0.000009412 0.000004881 -0.000019148 9 1 -0.000018703 0.000024230 0.000000122 10 6 -0.000026759 0.000056746 -0.000018800 11 1 0.000003264 0.000002039 -0.000001281 12 1 0.000078636 -0.000047243 0.000011510 13 6 -0.000051253 -0.000016871 0.000022287 14 1 0.000000721 0.000005415 0.000001254 15 6 0.000012662 -0.000007333 0.000049932 16 1 0.000002296 0.000012490 -0.000005974 17 1 0.000025792 0.000005587 -0.000012510 18 1 0.000002018 -0.000009086 0.000005627 ------------------------------------------------------------------- Cartesian Forces: Max 0.000087549 RMS 0.000032950 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000119387 RMS 0.000025531 Search for a local minimum. Step number 80 out of a maximum of 96 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 78 79 80 DE= -2.36D-06 DEPred=-1.90D-06 R= 1.24D+00 SS= 1.41D+00 RLast= 1.54D-01 DXNew= 2.1080D+00 4.6306D-01 Trust test= 1.24D+00 RLast= 1.54D-01 DXMaxT set to 1.25D+00 ITU= 1 1 1 0 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 ITU= 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00000 0.00001 0.00020 0.00081 0.00220 Eigenvalues --- 0.00299 0.00549 0.01447 0.02245 0.02518 Eigenvalues --- 0.02572 0.02850 0.02868 0.03223 0.03286 Eigenvalues --- 0.03926 0.04318 0.04540 0.06889 0.07169 Eigenvalues --- 0.07802 0.08133 0.08553 0.11866 0.13204 Eigenvalues --- 0.13537 0.15463 0.16062 0.16212 0.16871 Eigenvalues --- 0.18297 0.27208 0.28288 0.36744 0.37134 Eigenvalues --- 0.37219 0.37236 0.37311 0.37417 0.37845 Eigenvalues --- 0.38722 0.39455 0.42038 0.47580 0.59538 Eigenvalues --- 0.73903 0.81320 0.93054 Eigenvalue 1 is 1.85D-06 Eigenvector: D6 D5 D4 D32 D29 1 0.56773 0.56765 0.56708 -0.08386 -0.08364 D26 D31 D28 D25 D33 1 -0.08342 -0.03915 -0.03894 -0.03872 -0.03478 Eigenvalue 2 is 8.94D-06 Eigenvector: D29 D32 D26 D28 D31 1 0.44348 0.44078 0.44059 0.20840 0.20570 D25 D30 D33 D27 D7 1 0.20551 0.19119 0.18849 0.18830 0.15502 En-DIIS/RFO-DIIS IScMMF= 0 using points: 80 79 78 77 76 RFO step: Lambda=-1.94132809D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.81518 -1.80367 0.60778 -1.60738 0.98809 Iteration 1 RMS(Cart)= 0.07021201 RMS(Int)= 0.01186054 Iteration 2 RMS(Cart)= 0.00381013 RMS(Int)= 0.00047195 Iteration 3 RMS(Cart)= 0.00006145 RMS(Int)= 0.00046753 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00046753 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02949 0.00005 0.00008 0.00000 0.00008 2.02958 R2 2.02836 0.00000 -0.00004 0.00002 -0.00002 2.02834 R3 8.10628 0.00000 0.00119 -0.00014 0.00105 8.10733 R4 2.48521 0.00002 0.00008 0.00006 0.00014 2.48535 R5 2.02877 0.00000 -0.00005 0.00003 -0.00002 2.02875 R6 2.02880 0.00000 0.00003 0.00000 0.00003 2.02883 R7 2.48934 0.00000 0.00004 0.00001 0.00005 2.48939 R8 2.02874 0.00001 0.00006 0.00003 0.00009 2.02882 R9 2.02873 0.00000 -0.00005 0.00001 -0.00004 2.02869 R10 8.09579 0.00001 -0.00966 -0.00268 -0.01234 8.08344 R11 2.02960 0.00000 -0.00003 0.00000 -0.00004 2.02956 R12 2.02830 0.00002 0.00005 0.00001 0.00006 2.02837 R13 2.48528 0.00002 0.00000 0.00004 0.00004 2.48531 R14 2.02914 0.00001 0.00003 0.00000 0.00003 2.02917 R15 2.02923 -0.00002 -0.00007 -0.00007 -0.00014 2.02909 R16 2.02915 -0.00001 -0.00002 0.00002 0.00001 2.02915 R17 2.02916 0.00001 0.00003 -0.00005 -0.00002 2.02914 A1 2.02754 0.00003 0.00048 -0.00055 0.00002 2.02756 A2 2.03325 0.00012 0.00202 0.00102 0.00295 2.03620 A3 2.12398 -0.00002 -0.00037 0.00008 -0.00029 2.12370 A4 0.00671 0.00010 0.00064 0.00179 0.00270 0.00941 A5 2.13166 -0.00001 -0.00011 0.00047 0.00027 2.13192 A6 2.12595 -0.00010 -0.00167 -0.00109 -0.00266 2.12329 A7 1.64647 0.00003 -0.00952 -0.00273 -0.01226 1.63422 A8 1.69358 0.00002 0.00416 0.00295 0.00712 1.70070 A9 1.38216 -0.00005 0.00504 -0.00033 0.00471 1.38687 A10 2.02976 -0.00001 -0.00023 0.00003 -0.00018 2.02957 A11 2.12677 0.00000 0.00001 0.00003 0.00007 2.12684 A12 2.12666 0.00001 0.00022 -0.00006 0.00011 2.12677 A13 2.12658 0.00000 -0.00036 0.00033 -0.00004 2.12654 A14 2.12684 0.00001 0.00102 -0.00047 0.00058 2.12742 A15 1.38940 0.00004 0.00221 0.00082 0.00304 1.39244 A16 2.02976 -0.00001 -0.00066 0.00014 -0.00053 2.02923 A17 1.66749 -0.00001 -0.00232 -0.00245 -0.00477 1.66272 A18 1.66521 -0.00003 0.00034 0.00141 0.00174 1.66696 A19 2.04697 0.00001 0.01143 0.00344 0.01668 2.06366 A20 0.10860 0.00003 0.01207 0.00435 0.01739 0.12599 A21 2.10644 -0.00002 -0.01312 -0.00386 -0.01884 2.08759 A22 2.02902 0.00000 0.00013 -0.00035 -0.00210 2.02692 A23 2.12341 0.00001 0.00059 0.00002 0.00051 2.12392 A24 2.13076 -0.00002 -0.00072 0.00033 0.00158 2.13234 A25 2.12912 0.00001 0.00010 0.00009 0.00019 2.12931 A26 2.12699 -0.00001 -0.00015 -0.00012 -0.00027 2.12672 A27 2.02708 0.00001 0.00005 0.00003 0.00008 2.02715 A28 2.12925 -0.00002 -0.00014 0.00002 -0.00012 2.12913 A29 2.12684 0.00002 0.00021 -0.00002 0.00020 2.12704 A30 2.02709 0.00000 -0.00008 0.00000 -0.00008 2.02702 D1 2.35196 -0.00001 0.05756 0.01136 0.06894 2.42090 D2 -1.88579 -0.00001 0.05624 0.01135 0.06758 -1.81821 D3 0.22919 -0.00001 0.05596 0.01083 0.06684 0.29603 D4 2.90791 0.00000 -0.07524 -0.00087 -0.07611 2.83180 D5 -1.32984 0.00000 -0.07656 -0.00089 -0.07747 -1.40731 D6 0.78514 0.00000 -0.07684 -0.00140 -0.07821 0.70693 D7 -0.78547 0.00001 0.05760 0.01119 0.06876 -0.71671 D8 1.25996 0.00000 0.05627 0.01117 0.06741 1.32737 D9 -2.90824 0.00001 0.05600 0.01066 0.06666 -2.84158 D10 -0.00008 -0.00001 0.00003 -0.00020 -0.00014 -0.00023 D11 3.14154 -0.00001 0.00007 -0.00023 -0.00014 3.14141 D12 3.14129 0.00004 -0.00062 0.00101 0.00030 3.14158 D13 -0.00027 0.00004 -0.00058 0.00099 0.00030 0.00003 D14 3.13713 -0.00002 0.00000 -0.00002 0.00005 3.13718 D15 -0.00443 -0.00003 0.00003 -0.00004 0.00006 -0.00437 D16 1.54191 0.00000 -0.00836 -0.00327 -0.01163 1.53028 D17 -1.59919 0.00000 -0.00809 -0.00346 -0.01155 -1.61074 D18 3.11433 0.00001 -0.00968 -0.00573 -0.01541 3.09892 D19 -0.00088 -0.00001 -0.00013 0.00021 0.00008 -0.00080 D20 3.14120 0.00000 0.00015 0.00002 0.00016 3.14137 D21 1.57154 0.00001 -0.00144 -0.00226 -0.00370 1.56784 D22 3.14091 -0.00001 -0.00034 0.00005 -0.00029 3.14062 D23 -0.00020 -0.00001 -0.00007 -0.00014 -0.00020 -0.00040 D24 -1.56986 0.00000 -0.00166 -0.00241 -0.00407 -1.57393 D25 0.90917 0.00001 0.08610 0.02052 0.10656 1.01572 D26 -0.52280 0.00001 0.18416 0.04813 0.23210 -0.29070 D27 -2.35144 0.00001 0.07517 0.01684 0.09223 -2.25922 D28 3.02815 0.00001 0.08607 0.02123 0.10725 3.13540 D29 1.59618 0.00001 0.18413 0.04884 0.23279 1.82897 D30 -0.23246 0.00001 0.07514 0.01755 0.09292 -0.13954 D31 -1.21044 -0.00001 0.08506 0.02121 0.10624 -1.10420 D32 -2.64240 -0.00001 0.18312 0.04883 0.23178 -2.41063 D33 1.81214 -0.00001 0.07413 0.01754 0.09191 1.90405 D34 -3.01746 0.00001 0.01087 0.00393 0.01399 -3.00347 D35 0.12452 0.00000 0.01068 0.00373 0.01359 0.13811 D36 -0.00016 0.00001 0.00006 0.00030 0.00019 0.00003 D37 -3.14137 0.00000 -0.00013 0.00010 -0.00020 -3.14157 D38 -3.14147 -0.00002 -0.00025 -0.00004 0.00070 -3.14076 D39 0.00051 -0.00003 -0.00044 -0.00024 0.00031 0.00082 Item Value Threshold Converged? Maximum Force 0.000119 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.278817 0.001800 NO RMS Displacement 0.070935 0.001200 NO Predicted change in Energy=-4.983092D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.309019 -2.147513 -1.270738 2 1 0 -2.570057 -1.833135 -2.263971 3 1 0 -2.108439 -1.365068 -0.563894 4 6 0 -1.516211 0.954681 1.584742 5 1 0 -2.042611 0.455101 2.375864 6 1 0 -0.446427 0.864635 1.594499 7 6 0 -2.147773 1.639928 0.653656 8 1 0 -3.217624 1.729104 0.643606 9 1 0 -1.621914 2.139862 -0.137556 10 6 0 -1.525095 4.711113 3.565310 11 1 0 -0.517349 4.930432 3.865014 12 1 0 -1.654391 3.852775 2.933923 13 6 0 -2.538329 5.455176 3.951838 14 1 0 -2.405691 6.313751 4.582939 15 6 0 -2.240288 -3.419783 -0.944650 16 1 0 -2.441494 -4.200487 -1.653892 17 1 0 -3.546817 5.238275 3.653776 18 1 0 -1.979461 -3.737526 0.047319 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074005 0.000000 3 H 1.073351 1.822756 0.000000 4 C 4.290212 4.867761 3.216924 0.000000 5 H 4.488015 5.200220 3.458254 1.073569 0.000000 6 H 4.555422 5.164838 3.520300 1.073611 1.823747 7 C 4.251353 4.555550 3.242526 1.317330 2.093055 8 H 4.417967 4.643586 3.501749 2.092911 2.450400 9 H 4.487516 4.604923 3.564127 2.093356 3.054944 10 C 8.428681 8.826078 7.369572 4.246589 4.449297 11 H 8.926552 9.355420 7.860032 4.690838 4.957073 12 H 7.356029 7.757971 6.298155 3.199739 3.465015 13 C 9.226526 9.578975 8.190993 5.186746 5.265946 14 H 10.289211 10.643257 9.248918 6.204836 6.271107 15 C 1.315191 2.089691 2.093852 5.104708 5.106821 16 H 2.092620 2.448077 3.055916 6.157975 6.170295 17 H 8.962860 9.272466 7.966292 5.172373 5.174404 18 H 2.091416 3.052469 2.453319 4.959342 4.796273 6 7 8 9 10 6 H 0.000000 7 C 2.093046 0.000000 8 H 3.054674 1.073608 0.000000 9 H 2.451119 1.073535 1.823520 0.000000 10 C 4.454550 4.277574 4.504819 4.509094 0.000000 11 H 4.657356 4.878372 5.283697 5.002790 1.073999 12 H 3.490302 3.215546 3.492739 3.516974 1.073365 13 C 5.568318 5.058326 5.028863 5.343620 1.315172 14 H 6.516314 6.111497 6.098898 6.349703 2.092717 15 C 5.293530 5.306960 5.476201 5.651853 9.325381 16 H 6.339385 6.286613 6.406319 6.570465 10.368051 17 H 5.742975 4.889391 4.635060 5.261142 2.091193 18 H 5.091547 5.414147 5.636723 5.891155 9.163090 11 12 13 14 15 11 H 0.000000 12 H 1.822399 0.000000 13 C 2.089798 2.094085 0.000000 14 H 2.448433 3.056159 1.073792 0.000000 15 C 9.789151 8.262972 10.140480 11.194788 0.000000 16 H 10.841325 9.301753 11.165367 12.224914 1.073781 17 H 3.052386 2.453381 1.073748 1.822679 9.890122 18 H 9.583635 8.127165 10.003169 11.035474 1.073775 16 17 18 16 H 0.000000 17 H 10.885004 0.000000 18 H 1.822615 9.799395 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.3511971 0.4096079 0.4052749 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.6624793841 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805728051 A.U. after 10 cycles Convg = 0.2767D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000096725 -0.000053782 -0.000028955 2 1 -0.000020906 -0.000058532 -0.000032905 3 1 -0.000108905 0.000062491 -0.000023060 4 6 0.000050949 -0.000063452 -0.000040136 5 1 -0.000006550 0.000029447 0.000017639 6 1 -0.000003076 0.000001497 0.000007042 7 6 -0.000093265 -0.000060282 0.000025277 8 1 0.000023004 0.000001112 0.000004589 9 1 0.000046933 0.000006922 0.000016919 10 6 0.000265091 -0.000003650 -0.000053680 11 1 0.000001670 0.000148928 0.000110671 12 1 -0.000244656 0.000026144 0.000029894 13 6 0.000008200 -0.000120773 -0.000069366 14 1 0.000020906 -0.000033327 0.000006445 15 6 -0.000004041 0.000085299 0.000034472 16 1 -0.000002153 0.000015775 -0.000004445 17 1 -0.000038762 0.000010024 -0.000016774 18 1 0.000008835 0.000006159 0.000016373 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265091 RMS 0.000069524 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000164088 RMS 0.000046860 Search for a local minimum. Step number 81 out of a maximum of 96 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 80 81 DE= -5.27D-06 DEPred=-4.98D-06 R= 1.06D+00 SS= 1.41D+00 RLast= 5.19D-01 DXNew= 2.1080D+00 1.5566D+00 Trust test= 1.06D+00 RLast= 5.19D-01 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 0 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 1 ITU= 0 Eigenvalues --- 0.00000 0.00001 0.00019 0.00085 0.00234 Eigenvalues --- 0.00355 0.00559 0.01483 0.02224 0.02438 Eigenvalues --- 0.02573 0.02802 0.02859 0.03103 0.03243 Eigenvalues --- 0.03928 0.04289 0.04309 0.06799 0.07076 Eigenvalues --- 0.07819 0.08063 0.08525 0.11847 0.13136 Eigenvalues --- 0.13491 0.15800 0.16061 0.16216 0.17172 Eigenvalues --- 0.18299 0.27191 0.28340 0.36747 0.37123 Eigenvalues --- 0.37232 0.37236 0.37313 0.37438 0.37873 Eigenvalues --- 0.38768 0.39490 0.41942 0.47640 0.59556 Eigenvalues --- 0.73696 0.81580 0.93295 Eigenvalue 1 is 2.83D-06 Eigenvector: D5 D6 D4 D32 D26 1 0.57607 0.57598 0.57573 -0.03257 -0.03218 D29 D31 D25 D28 D33 1 -0.03191 -0.01542 -0.01502 -0.01475 -0.01364 Eigenvalue 2 is 1.20D-05 Eigenvector: D29 D32 D26 D28 D31 1 0.45705 0.45446 0.45389 0.20370 0.20110 D25 D30 D33 D27 D7 1 0.20053 0.19897 0.19637 0.19580 0.14835 En-DIIS/RFO-DIIS IScMMF= 0 using points: 81 80 79 78 77 RFO step: Lambda=-5.67129271D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.89478 1.38701 -2.47625 0.57985 0.61461 Iteration 1 RMS(Cart)= 0.01460131 RMS(Int)= 0.03665981 Iteration 2 RMS(Cart)= 0.00074311 RMS(Int)= 0.00049608 Iteration 3 RMS(Cart)= 0.00009598 RMS(Int)= 0.00049350 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00049350 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02958 0.00002 0.00008 -0.00005 0.00003 2.02961 R2 2.02834 0.00001 -0.00006 0.00002 -0.00003 2.02831 R3 8.10733 -0.00001 0.00073 -0.00048 0.00024 8.10757 R4 2.48535 -0.00009 0.00008 -0.00004 0.00004 2.48539 R5 2.02875 0.00000 -0.00006 0.00005 -0.00002 2.02873 R6 2.02883 0.00000 0.00001 -0.00002 -0.00001 2.02882 R7 2.48939 -0.00005 -0.00005 0.00001 -0.00004 2.48935 R8 2.02882 -0.00002 0.00003 -0.00003 0.00000 2.02882 R9 2.02869 0.00001 -0.00002 0.00003 0.00002 2.02870 R10 8.08344 0.00003 0.00694 -0.00159 0.00536 8.08880 R11 2.02956 0.00006 -0.00003 0.00004 0.00001 2.02958 R12 2.02837 -0.00001 0.00011 -0.00007 0.00004 2.02841 R13 2.48531 -0.00010 -0.00001 0.00000 -0.00002 2.48530 R14 2.02917 -0.00002 0.00001 -0.00003 -0.00002 2.02916 R15 2.02909 0.00004 -0.00003 0.00003 0.00000 2.02909 R16 2.02915 -0.00001 -0.00001 0.00000 0.00000 2.02915 R17 2.02914 0.00002 0.00006 -0.00003 0.00003 2.02917 A1 2.02756 0.00003 0.00060 -0.00037 0.00082 2.02839 A2 2.03620 0.00012 -0.00049 0.00051 -0.00057 2.03563 A3 2.12370 0.00001 -0.00057 0.00028 -0.00029 2.12341 A4 0.00941 0.00010 0.00069 0.00088 0.00096 0.01037 A5 2.13192 -0.00004 -0.00003 0.00009 -0.00054 2.13139 A6 2.12329 -0.00013 0.00104 -0.00079 0.00084 2.12413 A7 1.63422 0.00005 0.00298 -0.00026 0.00273 1.63695 A8 1.70070 0.00003 0.00422 -0.00173 0.00249 1.70319 A9 1.38687 -0.00007 -0.00666 0.00184 -0.00482 1.38205 A10 2.02957 0.00000 -0.00010 0.00013 0.00006 2.02963 A11 2.12684 -0.00001 -0.00015 0.00016 -0.00005 2.12679 A12 2.12677 0.00001 0.00026 -0.00028 -0.00001 2.12676 A13 2.12654 0.00001 -0.00041 0.00042 0.00002 2.12655 A14 2.12742 -0.00003 0.00081 -0.00084 -0.00004 2.12738 A15 1.39244 0.00008 0.00166 0.00102 0.00268 1.39512 A16 2.02923 0.00002 -0.00040 0.00042 0.00002 2.02925 A17 1.66272 -0.00003 -0.00556 0.00110 -0.00445 1.65827 A18 1.66696 -0.00005 0.00392 -0.00236 0.00156 1.66851 A19 2.06366 0.00016 -0.00302 0.00169 -0.00305 2.06060 A20 0.12599 -0.00001 -0.01412 0.00156 -0.01330 0.11268 A21 2.08759 -0.00013 0.00410 -0.00147 0.00452 2.09211 A22 2.02692 0.00016 0.00155 0.00045 0.00382 2.03074 A23 2.12392 -0.00003 0.00046 -0.00036 0.00021 2.12413 A24 2.13234 -0.00014 -0.00201 -0.00009 -0.00403 2.12831 A25 2.12931 -0.00004 0.00008 -0.00011 -0.00003 2.12929 A26 2.12672 0.00003 -0.00010 0.00009 -0.00001 2.12671 A27 2.02715 0.00001 0.00002 0.00001 0.00004 2.02719 A28 2.12913 -0.00001 -0.00005 0.00003 -0.00002 2.12911 A29 2.12704 -0.00001 0.00012 -0.00011 0.00000 2.12704 A30 2.02702 0.00002 -0.00006 0.00008 0.00002 2.02704 D1 2.42090 -0.00002 -0.02585 0.00915 -0.01684 2.40406 D2 -1.81821 -0.00001 -0.02476 0.00900 -0.01593 -1.83414 D3 0.29603 -0.00001 -0.02531 0.00902 -0.01649 0.27954 D4 2.83180 -0.00001 0.38198 -0.01017 0.37184 -3.07955 D5 -1.40731 0.00000 0.38307 -0.01032 0.37274 -1.03456 D6 0.70693 0.00000 0.38252 -0.01030 0.37219 1.07912 D7 -0.71671 0.00000 -0.02267 0.00852 -0.01394 -0.73066 D8 1.32737 0.00001 -0.02158 0.00837 -0.01304 1.31433 D9 -2.84158 0.00001 -0.02214 0.00839 -0.01359 -2.85518 D10 -0.00023 0.00000 0.00029 -0.00032 -0.00027 -0.00050 D11 3.14141 -0.00001 0.00026 -0.00030 -0.00029 3.14111 D12 3.14158 0.00002 -0.00041 0.00057 0.00101 -3.14059 D13 0.00003 0.00002 -0.00045 0.00058 0.00099 0.00102 D14 3.13718 -0.00002 -0.00305 0.00035 -0.00331 3.13387 D15 -0.00437 -0.00002 -0.00309 0.00036 -0.00334 -0.00770 D16 1.53028 0.00000 -0.00077 0.00089 0.00012 1.53040 D17 -1.61074 0.00001 -0.00073 0.00074 0.00001 -1.61074 D18 3.09892 0.00001 -0.00628 0.00276 -0.00352 3.09540 D19 -0.00080 -0.00001 -0.00020 0.00007 -0.00013 -0.00092 D20 3.14137 0.00000 -0.00016 -0.00008 -0.00024 3.14113 D21 1.56784 0.00000 -0.00571 0.00195 -0.00377 1.56408 D22 3.14062 -0.00001 0.00011 0.00001 0.00012 3.14074 D23 -0.00040 0.00000 0.00015 -0.00014 0.00001 -0.00039 D24 -1.57393 0.00000 -0.00540 0.00189 -0.00352 -1.57744 D25 1.01572 -0.00001 -0.04027 0.01186 -0.02839 0.98734 D26 -0.29070 -0.00002 -0.07101 0.01795 -0.05290 -0.34360 D27 -2.25922 0.00000 -0.02412 0.01061 -0.01367 -2.27289 D28 3.13540 0.00001 -0.03982 0.01212 -0.02769 3.10771 D29 1.82897 -0.00001 -0.07056 0.01821 -0.05220 1.77677 D30 -0.13954 0.00001 -0.02367 0.01087 -0.01298 -0.15252 D31 -1.10420 0.00001 -0.04049 0.01235 -0.02813 -1.13232 D32 -2.41063 0.00000 -0.07123 0.01844 -0.05264 -2.46326 D33 1.90405 0.00002 -0.02434 0.01111 -0.01341 1.89064 D34 -3.00347 -0.00003 -0.01665 0.00120 -0.01475 -3.01822 D35 0.13811 -0.00002 -0.01659 0.00102 -0.01486 0.12325 D36 0.00003 0.00000 0.00009 0.00007 0.00028 0.00030 D37 -3.14157 0.00000 0.00016 -0.00011 0.00016 -3.14141 D38 -3.14076 -0.00001 -0.00099 -0.00006 -0.00186 3.14056 D39 0.00082 0.00000 -0.00092 -0.00024 -0.00197 -0.00115 Item Value Threshold Converged? Maximum Force 0.000164 0.000450 YES RMS Force 0.000047 0.000300 YES Maximum Displacement 0.053569 0.001800 NO RMS Displacement 0.014725 0.001200 NO Predicted change in Energy=-1.647829D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.318451 -2.145590 -1.270151 2 1 0 -2.598405 -1.827401 -2.257017 3 1 0 -2.109613 -1.366420 -0.562108 4 6 0 -1.508221 0.947588 1.590408 5 1 0 -2.031741 0.449124 2.384126 6 1 0 -0.438368 0.858104 1.596709 7 6 0 -2.143236 1.631124 0.660443 8 1 0 -3.213150 1.719845 0.653890 9 1 0 -1.620244 2.130133 -0.133261 10 6 0 -1.530244 4.713127 3.566883 11 1 0 -0.524181 4.916775 3.882880 12 1 0 -1.665780 3.861407 2.927848 13 6 0 -2.539424 5.466958 3.944972 14 1 0 -2.405001 6.318635 4.584963 15 6 0 -2.236073 -3.419292 -0.952847 16 1 0 -2.444602 -4.197105 -1.663146 17 1 0 -3.546157 5.265448 3.630621 18 1 0 -1.956100 -3.741138 0.032573 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074022 0.000000 3 H 1.073334 1.823222 0.000000 4 C 4.290341 4.867417 3.217084 0.000000 5 H 4.490934 5.200374 3.461584 1.073559 0.000000 6 H 4.558046 5.170001 3.521656 1.073608 1.823768 7 C 4.245170 4.547543 3.237442 1.317308 2.092998 8 H 4.409536 4.629713 3.495923 2.092899 2.450342 9 H 4.479042 4.596652 3.556581 2.093322 3.054892 10 C 8.429719 8.822544 7.371914 4.252790 4.453329 11 H 8.924692 9.353323 7.858119 4.688092 4.947616 12 H 7.357526 7.753397 6.301346 3.209971 3.474657 13 C 9.230234 9.574749 8.197167 5.199236 5.279454 14 H 10.292374 10.639925 9.254170 6.214476 6.279663 15 C 1.315212 2.089560 2.093550 5.105639 5.112904 16 H 2.092624 2.447823 3.055697 6.158757 6.175623 17 H 8.969299 9.266662 7.976484 5.192260 5.200402 18 H 2.091449 3.052404 2.452855 4.961007 4.805603 6 7 8 9 10 6 H 0.000000 7 C 2.093020 0.000000 8 H 3.054656 1.073606 0.000000 9 H 2.451059 1.073544 1.823538 0.000000 10 C 4.464861 4.280408 4.503047 4.513427 0.000000 11 H 4.659050 4.878620 5.279894 5.009603 1.074007 12 H 3.506894 3.216093 3.485904 3.517069 1.073388 13 C 5.583037 5.065443 5.032492 5.348951 1.315164 14 H 6.527994 6.119079 6.103712 6.357754 2.092687 15 C 5.294157 5.302643 5.472386 5.643321 9.330723 16 H 6.340881 6.281572 6.400752 6.561559 10.372150 17 H 5.763665 4.898822 4.641457 5.263663 2.091177 18 H 5.089505 5.412064 5.638133 5.883206 9.173183 11 12 13 14 15 11 H 0.000000 12 H 1.824591 0.000000 13 C 2.089919 2.091790 0.000000 14 H 2.448594 3.054577 1.073784 0.000000 15 C 9.787994 8.270043 10.151161 11.203709 0.000000 16 H 10.840167 9.307170 11.173813 12.231975 1.073780 17 H 3.052465 2.449701 1.073747 1.822692 9.907028 18 H 9.583042 8.140368 10.021784 11.051008 1.073789 16 17 18 16 H 0.000000 17 H 10.898500 0.000000 18 H 1.822637 9.828164 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.3884200 0.4092181 0.4047086 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.6311593893 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805726119 A.U. after 9 cycles Convg = 0.6127D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000217271 -0.000169446 -0.000023722 2 1 -0.000032908 -0.000001481 0.000014079 3 1 -0.000184293 0.000123600 -0.000065196 4 6 0.000049421 -0.000044790 -0.000018911 5 1 -0.000003102 0.000017415 0.000018986 6 1 -0.000004094 0.000001527 0.000010277 7 6 -0.000090504 -0.000023356 0.000007350 8 1 0.000017020 -0.000006064 0.000002298 9 1 0.000042194 0.000000184 0.000012566 10 6 -0.000340578 -0.000095520 -0.000009516 11 1 -0.000019648 -0.000023523 -0.000050931 12 1 0.000323635 -0.000033146 -0.000015026 13 6 0.000100518 0.000151018 0.000084985 14 1 -0.000010293 0.000017826 -0.000010933 15 6 -0.000026906 0.000079312 0.000027199 16 1 -0.000022169 0.000007890 0.000004085 17 1 -0.000032003 -0.000010328 0.000009199 18 1 0.000016438 0.000008881 0.000003212 ------------------------------------------------------------------- Cartesian Forces: Max 0.000340578 RMS 0.000089577 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000165747 RMS 0.000036538 Search for a local minimum. Step number 82 out of a maximum of 96 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 81 82 DE= 1.93D-06 DEPred=-1.65D-06 R=-1.17D+00 Trust test=-1.17D+00 RLast= 6.55D-01 DXMaxT set to 7.78D-01 ITU= -1 1 1 1 1 0 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 ITU= -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 1 ITU= 1 0 Eigenvalues --- 0.00000 0.00001 0.00019 0.00090 0.00242 Eigenvalues --- 0.00333 0.00586 0.01395 0.02220 0.02458 Eigenvalues --- 0.02571 0.02800 0.02870 0.03100 0.03279 Eigenvalues --- 0.03923 0.04317 0.04529 0.06639 0.07082 Eigenvalues --- 0.07748 0.08164 0.08631 0.12411 0.13110 Eigenvalues --- 0.13628 0.16058 0.16131 0.16361 0.16728 Eigenvalues --- 0.18928 0.27172 0.28088 0.36747 0.37143 Eigenvalues --- 0.37223 0.37236 0.37313 0.37422 0.37952 Eigenvalues --- 0.38799 0.39439 0.41832 0.47636 0.59543 Eigenvalues --- 0.73723 0.81889 0.93008 Eigenvalue 1 is 2.76D-06 Eigenvector: D5 D6 D4 D32 D26 1 0.57516 0.57508 0.57475 -0.04158 -0.04141 D29 D31 D25 D28 D33 1 -0.04097 -0.01968 -0.01951 -0.01907 -0.01715 Eigenvalue 2 is 1.23D-05 Eigenvector: D29 D32 D26 D28 D31 1 0.45479 0.45189 0.45110 0.20183 0.19893 D25 D30 D33 D27 D7 1 0.19814 0.19721 0.19431 0.19352 0.15370 En-DIIS/RFO-DIIS IScMMF= 0 using points: 82 81 80 79 78 RFO step: Lambda=-3.20552613D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.78781 0.80347 -0.78935 -0.19756 0.39564 Iteration 1 RMS(Cart)= 0.03576326 RMS(Int)= 0.00290119 Iteration 2 RMS(Cart)= 0.00074918 RMS(Int)= 0.00008431 Iteration 3 RMS(Cart)= 0.00000160 RMS(Int)= 0.00008323 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00008323 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02961 0.00000 0.00004 -0.00004 0.00000 2.02961 R2 2.02831 0.00001 -0.00001 0.00002 0.00000 2.02831 R3 8.10757 0.00000 -0.00054 0.00037 -0.00017 8.10740 R4 2.48539 -0.00009 0.00005 -0.00011 -0.00006 2.48533 R5 2.02873 0.00001 0.00001 0.00000 0.00001 2.02874 R6 2.02882 0.00000 0.00002 -0.00003 -0.00001 2.02882 R7 2.48935 -0.00003 0.00004 -0.00002 0.00003 2.48938 R8 2.02882 -0.00002 0.00006 -0.00009 -0.00003 2.02879 R9 2.02870 0.00001 -0.00001 0.00003 0.00001 2.02872 R10 8.08880 0.00001 -0.00555 -0.00027 -0.00582 8.08298 R11 2.02958 -0.00004 -0.00004 0.00002 -0.00002 2.02956 R12 2.02841 -0.00001 0.00003 -0.00004 -0.00001 2.02840 R13 2.48530 0.00007 0.00003 -0.00002 0.00001 2.48531 R14 2.02916 0.00001 0.00002 -0.00002 0.00000 2.02916 R15 2.02909 0.00003 -0.00007 0.00009 0.00002 2.02911 R16 2.02915 0.00000 0.00001 -0.00001 -0.00001 2.02914 R17 2.02917 0.00000 -0.00002 0.00002 0.00001 2.02918 A1 2.02839 0.00000 -0.00104 0.00032 -0.00066 2.02772 A2 2.03563 0.00003 0.00137 0.00071 0.00201 2.03764 A3 2.12341 0.00003 -0.00006 0.00013 0.00007 2.12348 A4 0.01037 0.00004 0.00247 0.00033 0.00260 0.01297 A5 2.13139 -0.00003 0.00110 -0.00045 0.00060 2.13198 A6 2.12413 -0.00006 -0.00132 -0.00084 -0.00210 2.12202 A7 1.63695 0.00004 -0.00463 -0.00105 -0.00568 1.63127 A8 1.70319 0.00002 0.00312 0.00245 0.00557 1.70876 A9 1.38205 -0.00005 0.00137 -0.00120 0.00017 1.38221 A10 2.02963 -0.00001 -0.00012 0.00002 -0.00007 2.02956 A11 2.12679 0.00000 0.00004 -0.00004 -0.00002 2.12677 A12 2.12676 0.00001 0.00007 0.00002 0.00010 2.12686 A13 2.12655 0.00001 -0.00002 -0.00003 -0.00004 2.12651 A14 2.12738 -0.00002 0.00027 -0.00019 0.00006 2.12744 A15 1.39512 0.00003 0.00104 0.00176 0.00279 1.39791 A16 2.02925 0.00002 -0.00025 0.00023 -0.00002 2.02923 A17 1.65827 -0.00001 -0.00214 -0.00365 -0.00579 1.65248 A18 1.66851 -0.00003 0.00116 0.00179 0.00295 1.67146 A19 2.06060 -0.00008 0.00686 0.00209 0.00867 2.06928 A20 0.11268 0.00003 0.00879 0.00068 0.00943 0.12211 A21 2.09211 0.00015 -0.00802 -0.00180 -0.00950 2.08261 A22 2.03074 -0.00009 -0.00179 0.00019 -0.00130 2.02944 A23 2.12413 -0.00008 0.00025 -0.00032 -0.00004 2.12409 A24 2.12831 0.00017 0.00154 0.00013 0.00134 2.12965 A25 2.12929 0.00001 0.00012 -0.00009 0.00003 2.12932 A26 2.12671 0.00000 -0.00015 0.00015 0.00000 2.12670 A27 2.02719 -0.00001 0.00003 -0.00006 -0.00003 2.02716 A28 2.12911 0.00000 -0.00005 0.00004 -0.00001 2.12909 A29 2.12704 -0.00001 0.00009 -0.00006 0.00003 2.12708 A30 2.02704 0.00001 -0.00004 0.00002 -0.00002 2.02702 D1 2.40406 -0.00002 0.02376 0.00623 0.02996 2.43402 D2 -1.83414 -0.00002 0.02326 0.00640 0.02962 -1.80452 D3 0.27954 -0.00002 0.02297 0.00603 0.02894 0.30848 D4 -3.07955 -0.00001 -0.05296 -0.01437 -0.06732 3.13632 D5 -1.03456 0.00000 -0.05346 -0.01419 -0.06766 -1.10222 D6 1.07912 0.00000 -0.05375 -0.01457 -0.06834 1.01078 D7 -0.73066 0.00001 0.02502 0.00737 0.03245 -0.69821 D8 1.31433 0.00002 0.02452 0.00755 0.03211 1.34643 D9 -2.85518 0.00002 0.02423 0.00717 0.03143 -2.82375 D10 -0.00050 0.00000 0.00014 0.00027 0.00036 -0.00014 D11 3.14111 0.00001 0.00015 0.00026 0.00035 3.14146 D12 -3.14059 -0.00001 -0.00052 -0.00084 -0.00118 3.14142 D13 0.00102 0.00000 -0.00051 -0.00086 -0.00118 -0.00017 D14 3.13387 -0.00004 -0.00118 -0.00093 -0.00224 3.13163 D15 -0.00770 -0.00003 -0.00118 -0.00094 -0.00225 -0.00996 D16 1.53040 0.00000 -0.00465 -0.00207 -0.00671 1.52368 D17 -1.61074 0.00001 -0.00458 -0.00206 -0.00664 -1.61737 D18 3.09540 0.00001 -0.00655 -0.00532 -0.01187 3.08353 D19 -0.00092 -0.00001 0.00004 -0.00006 -0.00002 -0.00095 D20 3.14113 0.00000 0.00011 -0.00005 0.00005 3.14118 D21 1.56408 0.00000 -0.00187 -0.00331 -0.00518 1.55890 D22 3.14074 -0.00001 -0.00012 0.00010 -0.00001 3.14073 D23 -0.00039 0.00000 -0.00004 0.00011 0.00007 -0.00032 D24 -1.57744 0.00000 -0.00202 -0.00315 -0.00516 -1.58261 D25 0.98734 0.00000 0.03977 0.00927 0.04905 1.03638 D26 -0.34360 0.00001 0.08593 0.02498 0.11095 -0.23265 D27 -2.27289 -0.00003 0.03221 0.00897 0.04117 -2.23172 D28 3.10771 0.00001 0.04009 0.00979 0.04987 -3.12560 D29 1.77677 0.00001 0.08625 0.02550 0.11178 1.88855 D30 -0.15252 -0.00002 0.03253 0.00950 0.04200 -0.11052 D31 -1.13232 0.00002 0.03968 0.00972 0.04939 -1.08293 D32 -2.46326 0.00003 0.08584 0.02543 0.11129 -2.35197 D33 1.89064 -0.00001 0.03212 0.00943 0.04151 1.93215 D34 -3.01822 0.00004 0.00729 -0.00005 0.00734 -3.01088 D35 0.12325 0.00004 0.00713 0.00026 0.00749 0.13074 D36 0.00030 0.00000 -0.00004 -0.00019 -0.00021 0.00009 D37 -3.14141 0.00000 -0.00020 0.00012 -0.00006 -3.14147 D38 3.14056 -0.00001 0.00086 -0.00006 0.00068 3.14124 D39 -0.00115 -0.00001 0.00070 0.00025 0.00083 -0.00032 Item Value Threshold Converged? Maximum Force 0.000166 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.141325 0.001800 NO RMS Displacement 0.035863 0.001200 NO Predicted change in Energy=-2.673559D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313598 -2.142575 -1.268601 2 1 0 -2.566360 -1.828610 -2.264121 3 1 0 -2.098846 -1.360468 -0.565579 4 6 0 -1.482852 0.955425 1.580701 5 1 0 -2.008648 0.457396 2.373195 6 1 0 -0.413106 0.864927 1.589521 7 6 0 -2.115144 1.639593 0.649325 8 1 0 -3.184949 1.729234 0.640374 9 1 0 -1.589960 2.138157 -0.143219 10 6 0 -1.531029 4.721430 3.557353 11 1 0 -0.527505 4.966976 3.850806 12 1 0 -1.643958 3.863698 2.921985 13 6 0 -2.561786 5.434032 3.956607 14 1 0 -2.448492 6.291848 4.592474 15 6 0 -2.271201 -3.414171 -0.935520 16 1 0 -2.486704 -4.194468 -1.640993 17 1 0 -3.566058 5.190662 3.664783 18 1 0 -2.018794 -3.731763 0.058693 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074022 0.000000 3 H 1.073336 1.822846 0.000000 4 C 4.290252 4.869034 3.217037 0.000000 5 H 4.485033 5.200150 3.456755 1.073565 0.000000 6 H 4.563529 5.171286 3.526834 1.073604 1.823727 7 C 4.245306 4.551944 3.236761 1.317323 2.093002 8 H 4.403901 4.634328 3.490014 2.092875 2.450290 9 H 4.484954 4.602915 3.560580 2.093376 3.054930 10 C 8.427147 8.824086 7.369564 4.253500 4.451105 11 H 8.941150 9.366389 7.874650 4.707293 4.971261 12 H 7.354233 7.755571 6.297772 3.206719 3.469447 13 C 9.207028 9.562606 8.174944 5.183333 5.251672 14 H 10.271801 10.628670 9.235026 6.203277 6.257755 15 C 1.315179 2.089570 2.093863 5.103551 5.099565 16 H 2.092583 2.447839 3.055897 6.156982 6.162960 17 H 8.926550 9.242373 7.935110 5.159493 5.147575 18 H 2.091443 3.052422 2.453398 4.957164 4.786029 6 7 8 9 10 6 H 0.000000 7 C 2.093086 0.000000 8 H 3.054672 1.073592 0.000000 9 H 2.451221 1.073551 1.823521 0.000000 10 C 4.471547 4.277328 4.494158 4.513425 0.000000 11 H 4.685436 4.882781 5.277486 5.008319 1.073996 12 H 3.504723 3.214598 3.483725 3.517937 1.073383 13 C 5.576436 5.053253 5.011114 5.349375 1.315167 14 H 6.527787 6.107620 6.081029 6.357438 2.092708 15 C 5.304623 5.298738 5.456463 5.649795 9.323185 16 H 6.350866 6.278525 6.386112 6.568837 10.364813 17 H 5.741063 4.879367 4.612350 5.265323 2.091187 18 H 5.104040 5.404590 5.614335 5.889026 9.161605 11 12 13 14 15 11 H 0.000000 12 H 1.823842 0.000000 13 C 2.089889 2.092559 0.000000 14 H 2.448581 3.055115 1.073784 0.000000 15 C 9.807804 8.260820 10.114744 11.171256 0.000000 16 H 10.859575 9.298657 11.137629 12.199197 1.073777 17 H 3.052449 2.450929 1.073756 1.822684 9.842896 18 H 9.605838 8.125882 9.974987 11.009659 1.073793 16 17 18 16 H 0.000000 17 H 10.834986 0.000000 18 H 1.822626 9.747183 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 11.0989152 0.4103663 0.4065793 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.7010109805 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805729520 A.U. after 10 cycles Convg = 0.1267D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000074858 -0.000063029 -0.000061308 2 1 -0.000012042 -0.000039529 -0.000019104 3 1 -0.000108078 0.000063675 -0.000020752 4 6 0.000046908 -0.000042366 -0.000018846 5 1 -0.000003750 0.000021201 0.000017439 6 1 -0.000001666 0.000000871 0.000001371 7 6 -0.000076558 -0.000041520 0.000011610 8 1 0.000010020 0.000001179 0.000000291 9 1 0.000042271 -0.000000852 0.000020723 10 6 -0.000115171 -0.000066255 -0.000037960 11 1 -0.000009483 0.000038090 0.000013193 12 1 0.000103907 -0.000007663 0.000003168 13 6 0.000059011 0.000048222 0.000035804 14 1 0.000003363 0.000002740 -0.000005263 15 6 0.000009441 0.000065761 0.000060771 16 1 -0.000000438 0.000010230 -0.000005330 17 1 -0.000027663 -0.000001852 -0.000001023 18 1 0.000005070 0.000011095 0.000005215 ------------------------------------------------------------------- Cartesian Forces: Max 0.000115171 RMS 0.000041884 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000106852 RMS 0.000026353 Search for a local minimum. Step number 83 out of a maximum of 96 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 81 82 83 DE= -3.40D-06 DEPred=-2.67D-06 R= 1.27D+00 SS= 1.41D+00 RLast= 2.65D-01 DXNew= 1.3089D+00 7.9371D-01 Trust test= 1.27D+00 RLast= 2.65D-01 DXMaxT set to 7.94D-01 ITU= 1 -1 1 1 1 1 0 1 1 1 1 1 1 -1 1 1 0 1 -1 1 ITU= 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 1 ITU= 1 1 0 Eigenvalues --- 0.00000 0.00001 0.00018 0.00086 0.00229 Eigenvalues --- 0.00324 0.00494 0.01257 0.02162 0.02442 Eigenvalues --- 0.02572 0.02744 0.02859 0.03081 0.03272 Eigenvalues --- 0.03902 0.04224 0.04341 0.06312 0.07067 Eigenvalues --- 0.07724 0.08037 0.08651 0.12465 0.12954 Eigenvalues --- 0.13665 0.15171 0.16059 0.16130 0.16522 Eigenvalues --- 0.18747 0.26930 0.27336 0.36734 0.37120 Eigenvalues --- 0.37209 0.37236 0.37311 0.37417 0.37928 Eigenvalues --- 0.38767 0.39436 0.41878 0.47583 0.59522 Eigenvalues --- 0.73733 0.81895 0.92055 Eigenvalue 1 is 3.50D-06 Eigenvector: D5 D6 D4 D32 D26 1 0.57196 0.57194 0.57134 -0.06530 -0.06519 D29 D31 D25 D28 D33 1 -0.06462 -0.03073 -0.03061 -0.03004 -0.02576 Eigenvalue 2 is 9.31D-06 Eigenvector: D29 D32 D26 D28 D31 1 0.46114 0.45864 0.45761 0.20528 0.20277 D25 D30 D33 D27 D7 1 0.20175 0.19143 0.18893 0.18790 0.13811 En-DIIS/RFO-DIIS IScMMF= 0 using points: 83 82 81 80 79 RFO step: Lambda=-1.89234039D-07. DidBck=F Rises=F RFO-DIIS coefs: 2.05104 -0.35355 0.24928 -1.73620 0.78942 Iteration 1 RMS(Cart)= 0.08251231 RMS(Int)= 0.01676897 Iteration 2 RMS(Cart)= 0.00532253 RMS(Int)= 0.00057184 Iteration 3 RMS(Cart)= 0.00011795 RMS(Int)= 0.00056823 Iteration 4 RMS(Cart)= 0.00000027 RMS(Int)= 0.00056823 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02961 0.00001 0.00007 -0.00007 0.00001 2.02961 R2 2.02831 0.00001 -0.00002 0.00004 0.00001 2.02832 R3 8.10740 0.00000 -0.00044 0.00174 0.00129 8.10869 R4 2.48533 -0.00007 0.00005 -0.00005 0.00000 2.48533 R5 2.02874 0.00000 0.00001 0.00000 0.00001 2.02875 R6 2.02882 0.00000 0.00001 -0.00002 -0.00001 2.02880 R7 2.48938 -0.00004 0.00005 -0.00004 0.00001 2.48939 R8 2.02879 -0.00001 0.00004 -0.00008 -0.00004 2.02875 R9 2.02872 0.00000 0.00001 0.00000 0.00001 2.02873 R10 8.08298 0.00002 -0.01210 0.00111 -0.01099 8.07199 R11 2.02956 0.00000 -0.00004 0.00008 0.00004 2.02960 R12 2.02840 -0.00001 0.00006 -0.00006 0.00000 2.02840 R13 2.48531 0.00001 0.00004 -0.00002 0.00002 2.48533 R14 2.02916 0.00000 0.00001 -0.00002 -0.00001 2.02915 R15 2.02911 0.00003 -0.00010 0.00006 -0.00004 2.02907 R16 2.02914 0.00000 0.00000 -0.00001 -0.00001 2.02914 R17 2.02918 0.00000 -0.00001 -0.00003 -0.00004 2.02913 A1 2.02772 0.00004 -0.00043 -0.00011 -0.00029 2.02743 A2 2.03764 0.00008 0.00395 0.00113 0.00483 2.04248 A3 2.12348 0.00003 -0.00020 0.00036 0.00016 2.12364 A4 0.01297 0.00005 0.00571 0.00143 0.00705 0.02002 A5 2.13198 -0.00007 0.00063 -0.00025 0.00013 2.13212 A6 2.12202 -0.00011 -0.00378 -0.00151 -0.00505 2.11697 A7 1.63127 0.00004 -0.01275 0.00027 -0.01246 1.61881 A8 1.70876 0.00002 0.01284 0.00083 0.01369 1.72245 A9 1.38221 -0.00005 -0.00006 -0.00102 -0.00109 1.38113 A10 2.02956 0.00000 -0.00016 -0.00001 -0.00007 2.02949 A11 2.12677 0.00000 0.00004 0.00007 0.00004 2.12681 A12 2.12686 0.00000 0.00012 -0.00006 0.00003 2.12688 A13 2.12651 0.00001 0.00008 0.00005 0.00018 2.12669 A14 2.12744 -0.00003 0.00021 -0.00027 -0.00014 2.12730 A15 1.39791 0.00004 0.00754 0.00000 0.00753 1.40544 A16 2.02923 0.00002 -0.00029 0.00022 -0.00004 2.02920 A17 1.65248 -0.00001 -0.01366 -0.00028 -0.01394 1.63853 A18 1.67146 -0.00003 0.00583 0.00018 0.00602 1.67748 A19 2.06928 0.00001 0.01877 0.00228 0.02288 2.09216 A20 0.12211 0.00002 0.01408 0.00450 0.02024 0.14235 A21 2.08261 0.00005 -0.02021 -0.00233 -0.02427 2.05833 A22 2.02944 0.00000 -0.00102 0.00015 -0.00273 2.02672 A23 2.12409 -0.00006 0.00038 -0.00041 -0.00016 2.12393 A24 2.12965 0.00006 0.00064 0.00026 0.00289 2.13254 A25 2.12932 -0.00001 0.00017 -0.00019 -0.00002 2.12930 A26 2.12670 0.00001 -0.00022 0.00021 -0.00001 2.12669 A27 2.02716 0.00000 0.00005 -0.00002 0.00003 2.02719 A28 2.12909 -0.00001 -0.00009 0.00009 0.00000 2.12910 A29 2.12708 -0.00001 0.00014 -0.00014 -0.00001 2.12707 A30 2.02702 0.00002 -0.00005 0.00005 0.00000 2.02702 D1 2.43402 -0.00001 0.06880 -0.00166 0.06713 2.50115 D2 -1.80452 0.00000 0.06813 -0.00150 0.06652 -1.73800 D3 0.30848 -0.00001 0.06644 -0.00173 0.06463 0.37312 D4 3.13632 -0.00001 0.10806 -0.01970 0.08841 -3.05846 D5 -1.10222 0.00000 0.10740 -0.01954 0.08781 -1.01441 D6 1.01078 0.00000 0.10570 -0.01977 0.08592 1.09670 D7 -0.69821 0.00000 0.07311 -0.00076 0.07248 -0.62573 D8 1.34643 0.00001 0.07245 -0.00060 0.07187 1.41831 D9 -2.82375 0.00001 0.07075 -0.00083 0.06998 -2.75376 D10 -0.00014 0.00000 0.00006 0.00000 -0.00003 -0.00017 D11 3.14146 -0.00001 0.00004 -0.00001 -0.00006 3.14140 D12 3.14142 0.00002 -0.00020 -0.00009 0.00000 3.14142 D13 -0.00017 0.00002 -0.00021 -0.00011 -0.00003 -0.00019 D14 3.13163 -0.00001 -0.00446 -0.00095 -0.00561 3.12602 D15 -0.00996 -0.00002 -0.00448 -0.00096 -0.00564 -0.01559 D16 1.52368 0.00001 -0.01529 -0.00032 -0.01561 1.50807 D17 -1.61737 0.00001 -0.01530 -0.00041 -0.01571 -1.63308 D18 3.08353 0.00001 -0.02688 -0.00067 -0.02755 3.05598 D19 -0.00095 -0.00001 0.00001 0.00002 0.00002 -0.00093 D20 3.14118 -0.00001 0.00000 -0.00008 -0.00007 3.14111 D21 1.55890 0.00000 -0.01158 -0.00033 -0.01191 1.54698 D22 3.14073 -0.00001 -0.00008 0.00005 -0.00003 3.14071 D23 -0.00032 0.00000 -0.00008 -0.00004 -0.00012 -0.00044 D24 -1.58261 0.00000 -0.01167 -0.00029 -0.01196 -1.59457 D25 1.03638 0.00000 0.10662 0.00604 0.11254 1.14892 D26 -0.23265 -0.00001 0.24351 0.01052 0.25382 0.02117 D27 -2.23172 -0.00002 0.09729 0.00189 0.09964 -2.13208 D28 -3.12560 0.00001 0.10878 0.00613 0.11474 -3.01086 D29 1.88855 0.00001 0.24567 0.01061 0.25602 2.14457 D30 -0.11052 -0.00001 0.09945 0.00199 0.10184 -0.00868 D31 -1.08293 0.00002 0.10723 0.00634 0.11337 -0.96957 D32 -2.35197 0.00002 0.24412 0.01081 0.25465 -2.09732 D33 1.93215 0.00000 0.09790 0.00219 0.10047 2.03262 D34 -3.01088 0.00002 0.00848 0.00417 0.01128 -2.99960 D35 0.13074 0.00002 0.00822 0.00417 0.01102 0.14176 D36 0.00009 0.00000 0.00008 0.00008 -0.00019 -0.00010 D37 -3.14147 0.00000 -0.00018 0.00008 -0.00045 3.14126 D38 3.14124 -0.00001 0.00035 -0.00017 0.00189 -3.14005 D39 -0.00032 -0.00001 0.00009 -0.00017 0.00163 0.00131 Item Value Threshold Converged? Maximum Force 0.000107 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.338112 0.001800 NO RMS Displacement 0.083870 0.001200 NO Predicted change in Energy=-2.942767D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.304438 -2.135575 -1.263348 2 1 0 -2.495951 -1.834313 -2.276312 3 1 0 -2.071887 -1.348622 -0.571476 4 6 0 -1.423838 0.971887 1.561605 5 1 0 -1.955305 0.475623 2.351426 6 1 0 -0.354373 0.879011 1.576746 7 6 0 -2.049184 1.656689 0.626007 8 1 0 -3.118686 1.748775 0.610588 9 1 0 -1.518153 2.153480 -0.163757 10 6 0 -1.534996 4.744485 3.532368 11 1 0 -0.547786 5.088778 3.778119 12 1 0 -1.589854 3.878578 2.900427 13 6 0 -2.610810 5.353561 3.981090 14 1 0 -2.552468 6.220472 4.612009 15 6 0 -2.353435 -3.397819 -0.897241 16 1 0 -2.586533 -4.182886 -1.591736 17 1 0 -3.598927 5.011741 3.736767 18 1 0 -2.162368 -3.702542 0.114501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074026 0.000000 3 H 1.073342 1.822688 0.000000 4 C 4.290937 4.873785 3.217881 0.000000 5 H 4.472901 5.200391 3.447436 1.073570 0.000000 6 H 4.577840 5.176344 3.539359 1.073597 1.823687 7 C 4.244536 4.561814 3.235177 1.317329 2.093037 8 H 4.388943 4.643330 3.476626 2.092964 2.450488 9 H 4.497037 4.617517 3.568974 2.093307 3.054907 10 C 8.421768 8.828634 7.365850 4.257789 4.449098 11 H 8.982956 9.401099 7.917195 4.757016 5.029688 12 H 7.349673 7.762523 6.293654 3.204506 3.466274 13 C 9.147959 9.530676 8.120070 5.144111 5.184570 14 H 10.217870 10.598666 9.186438 6.174659 6.202429 15 C 1.315179 2.089665 2.093944 5.099451 5.071085 16 H 2.092581 2.447988 3.055952 6.153625 6.135852 17 H 8.818219 9.178350 7.832433 5.077673 5.019664 18 H 2.091420 3.052466 2.453506 4.948719 4.743814 6 7 8 9 10 6 H 0.000000 7 C 2.093101 0.000000 8 H 3.054730 1.073570 0.000000 9 H 2.451123 1.073556 1.823486 0.000000 10 C 4.490013 4.271512 4.474277 4.513860 0.000000 11 H 4.754533 4.895839 5.272418 5.009588 1.074018 12 H 3.503704 3.212594 3.480912 3.517148 1.073385 13 C 5.558234 5.023830 4.961118 5.349221 1.315180 14 H 6.525002 6.080265 6.027275 6.357529 2.092704 15 C 5.329929 5.287807 5.417250 5.661503 9.305289 16 H 6.375313 6.269590 6.349647 6.582560 10.346987 17 H 5.680869 4.830621 4.544289 5.264348 2.091176 18 H 5.137863 5.384775 5.556753 5.897918 9.133876 11 12 13 14 15 11 H 0.000000 12 H 1.822315 0.000000 13 C 2.089826 2.094220 0.000000 14 H 2.448439 3.056241 1.073778 0.000000 15 C 9.856048 8.243257 10.022524 11.086161 0.000000 16 H 10.906676 9.282246 11.045396 12.112698 1.073773 17 H 3.052393 2.453548 1.073737 1.822678 9.682250 18 H 9.660035 8.097069 9.857211 10.901649 1.073772 16 17 18 16 H 0.000000 17 H 10.675160 0.000000 18 H 1.822606 9.545849 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.4152673 0.4132383 0.4112862 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.8663384809 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805730422 A.U. after 11 cycles Convg = 0.8517D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000098272 -0.000024310 -0.000081767 2 1 -0.000020787 -0.000068568 -0.000026584 3 1 -0.000124223 0.000041776 0.000009757 4 6 0.000042132 -0.000050256 -0.000015830 5 1 -0.000002807 0.000029534 0.000015793 6 1 0.000002824 -0.000005346 0.000002085 7 6 -0.000041808 -0.000038211 0.000010265 8 1 0.000007167 0.000003501 0.000008679 9 1 0.000030832 -0.000002691 0.000009085 10 6 0.000383549 0.000081202 -0.000135769 11 1 -0.000024008 0.000152983 0.000141646 12 1 -0.000377598 -0.000028582 0.000098567 13 6 0.000031407 -0.000156839 -0.000104749 14 1 0.000028670 -0.000035216 0.000024687 15 6 0.000008048 0.000082676 0.000046387 16 1 -0.000001291 0.000009636 -0.000008347 17 1 -0.000049614 0.000002456 -0.000014092 18 1 0.000009234 0.000006255 0.000020185 ------------------------------------------------------------------- Cartesian Forces: Max 0.000383549 RMS 0.000093412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000200090 RMS 0.000050188 Search for a local minimum. Step number 84 out of a maximum of 96 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 83 84 DE= -9.02D-07 DEPred=-2.94D-06 R= 3.07D-01 Trust test= 3.07D-01 RLast= 5.65D-01 DXMaxT set to 7.94D-01 ITU= 0 1 -1 1 1 1 1 0 1 1 1 1 1 1 -1 1 1 0 1 -1 ITU= 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 0 ITU= 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 1 ITU= 1 1 1 0 Eigenvalues --- 0.00001 0.00002 0.00018 0.00086 0.00233 Eigenvalues --- 0.00405 0.00485 0.01247 0.02161 0.02450 Eigenvalues --- 0.02570 0.02743 0.02848 0.03081 0.03232 Eigenvalues --- 0.03910 0.04226 0.04326 0.06312 0.07061 Eigenvalues --- 0.07726 0.07999 0.08699 0.12595 0.12885 Eigenvalues --- 0.13706 0.14623 0.16055 0.16160 0.16711 Eigenvalues --- 0.19367 0.26992 0.27435 0.36733 0.37105 Eigenvalues --- 0.37206 0.37237 0.37309 0.37418 0.37956 Eigenvalues --- 0.38782 0.39474 0.41903 0.47587 0.59505 Eigenvalues --- 0.73696 0.82133 0.91746 Eigenvalue 1 is 5.18D-06 Eigenvector: D5 D4 D6 D29 D32 1 0.57522 0.57449 0.57421 0.03794 0.03619 D26 D8 D7 D9 D30 1 0.03563 0.02494 0.02421 0.02393 0.01911 Eigenvalue 2 is 1.97D-05 Eigenvector: D29 D32 D26 D30 D28 1 0.45851 0.45600 0.45507 0.20297 0.20270 D33 D31 D27 D25 D7 1 0.20045 0.20019 0.19953 0.19926 0.14257 En-DIIS/RFO-DIIS IScMMF= 0 using points: 84 83 82 81 80 RFO step: Lambda=-5.90431811D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.88870 -0.14566 0.47159 -0.86585 0.65123 Iteration 1 RMS(Cart)= 0.06257200 RMS(Int)= 0.00441806 Iteration 2 RMS(Cart)= 0.00652500 RMS(Int)= 0.00061910 Iteration 3 RMS(Cart)= 0.00008878 RMS(Int)= 0.00061536 Iteration 4 RMS(Cart)= 0.00000017 RMS(Int)= 0.00061536 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02961 0.00001 -0.00005 0.00001 -0.00004 2.02958 R2 2.02832 0.00001 0.00001 0.00001 0.00001 2.02834 R3 8.10869 0.00000 -0.00073 -0.00034 -0.00107 8.10763 R4 2.48533 -0.00008 -0.00007 0.00001 -0.00006 2.48527 R5 2.02875 0.00000 0.00000 0.00000 0.00000 2.02876 R6 2.02880 0.00000 -0.00002 0.00002 0.00001 2.02881 R7 2.48939 -0.00003 -0.00005 0.00000 -0.00005 2.48934 R8 2.02875 -0.00001 -0.00005 0.00004 -0.00001 2.02874 R9 2.02873 0.00001 0.00002 0.00000 0.00003 2.02875 R10 8.07199 0.00002 0.01191 -0.00037 0.01154 8.08352 R11 2.02960 0.00006 0.00003 -0.00005 -0.00002 2.02958 R12 2.02840 -0.00002 -0.00003 0.00001 -0.00002 2.02838 R13 2.48533 -0.00013 -0.00003 0.00004 0.00001 2.48534 R14 2.02915 -0.00001 -0.00002 0.00003 0.00000 2.02915 R15 2.02907 0.00005 0.00009 -0.00001 0.00008 2.02915 R16 2.02914 0.00000 0.00000 0.00001 0.00001 2.02914 R17 2.02913 0.00002 0.00002 0.00000 0.00002 2.02916 A1 2.02743 0.00008 0.00037 0.00005 0.00108 2.02851 A2 2.04248 0.00009 -0.00310 0.00058 -0.00318 2.03930 A3 2.12364 0.00001 0.00009 -0.00004 0.00005 2.12369 A4 0.02002 0.00001 -0.00301 0.00041 -0.00259 0.01743 A5 2.13212 -0.00009 -0.00046 -0.00001 -0.00113 2.13098 A6 2.11697 -0.00010 0.00302 -0.00055 0.00312 2.12009 A7 1.61881 0.00004 0.01141 0.00066 0.01206 1.63087 A8 1.72245 0.00001 -0.00705 -0.00072 -0.00779 1.71466 A9 1.38113 -0.00005 -0.00402 0.00008 -0.00393 1.37719 A10 2.02949 0.00000 0.00016 -0.00009 -0.00002 2.02947 A11 2.12681 0.00000 -0.00006 0.00006 0.00003 2.12684 A12 2.12688 0.00001 -0.00010 0.00004 -0.00001 2.12688 A13 2.12669 0.00001 0.00002 -0.00007 -0.00006 2.12662 A14 2.12730 -0.00002 -0.00038 0.00016 -0.00019 2.12712 A15 1.40544 0.00005 -0.00296 -0.00006 -0.00301 1.40243 A16 2.02920 0.00001 0.00036 -0.00010 0.00025 2.02945 A17 1.63853 -0.00002 0.00519 0.00090 0.00609 1.64462 A18 1.67748 -0.00002 -0.00223 -0.00082 -0.00305 1.67443 A19 2.09216 0.00018 -0.01630 0.00014 -0.01822 2.07394 A20 0.14235 -0.00003 -0.01885 0.00099 -0.01976 0.12259 A21 2.05833 -0.00016 0.01838 -0.00014 0.02022 2.07856 A22 2.02672 0.00020 0.00282 -0.00007 0.00484 2.03156 A23 2.12393 -0.00003 -0.00026 -0.00006 -0.00021 2.12372 A24 2.13254 -0.00017 -0.00256 0.00013 -0.00463 2.12790 A25 2.12930 -0.00005 -0.00014 0.00006 -0.00008 2.12922 A26 2.12669 0.00004 0.00018 -0.00007 0.00010 2.12680 A27 2.02719 0.00001 -0.00004 0.00001 -0.00002 2.02717 A28 2.12910 -0.00001 0.00008 0.00000 0.00008 2.12917 A29 2.12707 -0.00001 -0.00013 -0.00001 -0.00015 2.12692 A30 2.02702 0.00002 0.00006 0.00001 0.00007 2.02709 D1 2.50115 -0.00001 -0.06368 -0.00169 -0.06549 2.43566 D2 -1.73800 0.00000 -0.06245 -0.00175 -0.06423 -1.80223 D3 0.37312 0.00000 -0.06170 -0.00161 -0.06340 0.30972 D4 -3.05846 -0.00001 0.13683 -0.01899 0.11779 -2.94067 D5 -1.01441 0.00000 0.13806 -0.01905 0.11905 -0.89536 D6 1.09670 0.00000 0.13881 -0.01891 0.11988 1.21658 D7 -0.62573 0.00000 -0.06418 -0.00103 -0.06515 -0.69089 D8 1.41831 0.00000 -0.06294 -0.00109 -0.06389 1.35441 D9 -2.75376 0.00000 -0.06219 -0.00095 -0.06306 -2.81682 D10 -0.00017 0.00000 -0.00005 0.00023 0.00006 -0.00011 D11 3.14140 0.00000 -0.00006 0.00019 0.00001 3.14142 D12 3.14142 0.00000 0.00033 -0.00047 0.00030 -3.14147 D13 -0.00019 0.00000 0.00032 -0.00051 0.00025 0.00006 D14 3.12602 0.00000 0.00046 -0.00046 -0.00032 3.12570 D15 -0.01559 -0.00001 0.00045 -0.00050 -0.00037 -0.01596 D16 1.50807 0.00001 0.01106 0.00082 0.01188 1.51995 D17 -1.63308 0.00001 0.01098 0.00083 0.01181 -1.62127 D18 3.05598 0.00001 0.01540 0.00187 0.01726 3.07324 D19 -0.00093 -0.00001 -0.00008 -0.00001 -0.00009 -0.00102 D20 3.14111 0.00000 -0.00016 0.00000 -0.00016 3.14095 D21 1.54698 -0.00001 0.00426 0.00103 0.00530 1.55228 D22 3.14071 -0.00001 0.00022 0.00001 0.00022 3.14093 D23 -0.00044 0.00000 0.00013 0.00002 0.00015 -0.00029 D24 -1.59457 -0.00001 0.00455 0.00106 0.00561 -1.58896 D25 1.14892 -0.00001 -0.10062 0.00079 -0.09971 1.04922 D26 0.02117 -0.00003 -0.21926 -0.00135 -0.22041 -0.19924 D27 -2.13208 0.00002 -0.08466 0.00037 -0.08467 -2.21674 D28 -3.01086 0.00000 -0.10138 0.00059 -0.10065 -3.11151 D29 2.14457 -0.00002 -0.22002 -0.00155 -0.22135 1.92321 D30 -0.00868 0.00003 -0.08542 0.00017 -0.08561 -0.09429 D31 -0.96957 0.00000 -0.10053 0.00052 -0.09986 -1.06943 D32 -2.09732 -0.00001 -0.21918 -0.00162 -0.22056 -2.31789 D33 2.03262 0.00003 -0.08458 0.00010 -0.08482 1.94780 D34 -2.99960 -0.00005 -0.01542 0.00058 -0.01355 -3.01315 D35 0.14176 -0.00004 -0.01519 0.00068 -0.01323 0.12853 D36 -0.00010 -0.00001 0.00001 0.00017 0.00049 0.00038 D37 3.14126 0.00001 0.00023 0.00027 0.00081 -3.14112 D38 -3.14005 -0.00001 -0.00124 -0.00057 -0.00340 3.13973 D39 0.00131 0.00000 -0.00102 -0.00047 -0.00308 -0.00177 Item Value Threshold Converged? Maximum Force 0.000200 0.000450 YES RMS Force 0.000050 0.000300 YES Maximum Displacement 0.280793 0.001800 NO RMS Displacement 0.068674 0.001200 NO Predicted change in Energy=-1.319932D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.319806 -2.137345 -1.267836 2 1 0 -2.574138 -1.822695 -2.262723 3 1 0 -2.092274 -1.356778 -0.567106 4 6 0 -1.459527 0.953141 1.581040 5 1 0 -1.984415 0.456705 2.375144 6 1 0 -0.389820 0.862117 1.588565 7 6 0 -2.092730 1.636246 0.649530 8 1 0 -3.162458 1.726616 0.641893 9 1 0 -1.568058 2.133261 -0.144351 10 6 0 -1.535559 4.728559 3.552143 11 1 0 -0.535723 4.992422 3.842305 12 1 0 -1.637181 3.868784 2.917643 13 6 0 -2.577663 5.421843 3.955981 14 1 0 -2.477540 6.281122 4.592077 15 6 0 -2.289933 -3.408517 -0.931921 16 1 0 -2.517758 -4.188067 -1.634341 17 1 0 -3.578496 5.160330 3.667972 18 1 0 -2.035913 -3.726420 0.061772 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074006 0.000000 3 H 1.073349 1.823290 0.000000 4 C 4.290371 4.870538 3.217239 0.000000 5 H 4.484739 5.201274 3.457917 1.073571 0.000000 6 H 4.569534 5.178019 3.531113 1.073600 1.823677 7 C 4.238849 4.547223 3.230850 1.317304 2.093034 8 H 4.391733 4.623908 3.480559 2.092901 2.450432 9 H 4.479444 4.598835 3.554419 2.093188 3.054839 10 C 8.425430 8.821011 7.369496 4.259672 4.453710 11 H 8.951540 9.374024 7.885309 4.720436 4.982368 12 H 7.352401 7.752871 6.297387 3.212326 3.472342 13 C 9.192175 9.547545 8.163554 5.182650 5.244385 14 H 10.258365 10.614587 9.225135 6.204037 6.251544 15 C 1.315147 2.089651 2.093274 5.101825 5.096074 16 H 2.092599 2.448066 3.055524 6.155530 6.159085 17 H 8.899582 9.216535 7.913118 5.152256 5.131918 18 H 2.091318 3.052398 2.452319 4.953654 4.780468 6 7 8 9 10 6 H 0.000000 7 C 2.093076 0.000000 8 H 3.054680 1.073565 0.000000 9 H 2.450929 1.073569 1.823636 0.000000 10 C 4.485280 4.277616 4.486426 4.516713 0.000000 11 H 4.707447 4.886921 5.273316 5.013376 1.074007 12 H 3.516022 3.214979 3.477699 3.520316 1.073373 13 C 5.584122 5.049606 4.997986 5.352270 1.315183 14 H 6.537988 6.104640 6.067668 6.361262 2.092664 15 C 5.310517 5.290511 5.441304 5.643818 9.321369 16 H 6.357641 6.270513 6.370271 6.563626 10.361976 17 H 5.741622 4.872131 4.595719 5.266765 2.091275 18 H 5.108365 5.395078 5.598325 5.881941 9.160770 11 12 13 14 15 11 H 0.000000 12 H 1.825040 0.000000 13 C 2.089699 2.091565 0.000000 14 H 2.448174 3.054392 1.073780 0.000000 15 C 9.820706 8.258592 10.097011 11.155217 0.000000 16 H 10.872143 9.295634 11.117808 12.180879 1.073776 17 H 3.052384 2.449446 1.073781 1.822704 9.810431 18 H 9.620873 8.124168 9.957362 10.994071 1.073785 16 17 18 16 H 0.000000 17 H 10.799639 0.000000 18 H 1.822660 9.713833 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.9363872 0.4109754 0.4074922 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.7323509558 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805728823 A.U. after 10 cycles Convg = 0.2619D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000137569 -0.000074963 0.000046959 2 1 -0.000010577 -0.000013496 -0.000003437 3 1 -0.000153796 0.000135916 -0.000102359 4 6 0.000043590 -0.000046280 0.000037275 5 1 -0.000009015 0.000016607 0.000005657 6 1 0.000000074 -0.000000195 -0.000006346 7 6 -0.000017889 -0.000011806 -0.000000304 8 1 -0.000003193 -0.000001188 -0.000008601 9 1 0.000004461 0.000002228 0.000010681 10 6 -0.000402162 -0.000099105 0.000102835 11 1 0.000001113 -0.000071510 -0.000104009 12 1 0.000362271 -0.000000392 -0.000064237 13 6 0.000074092 0.000151596 0.000079598 14 1 -0.000014328 0.000034575 -0.000025566 15 6 -0.000006135 -0.000008291 0.000009959 16 1 -0.000009051 0.000001690 0.000000770 17 1 -0.000005294 -0.000012526 0.000015379 18 1 0.000008271 -0.000002861 0.000005748 ------------------------------------------------------------------- Cartesian Forces: Max 0.000402162 RMS 0.000092026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000177173 RMS 0.000037383 Search for a local minimum. Step number 85 out of a maximum of 96 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 82 83 84 85 DE= 1.60D-06 DEPred=-1.32D-06 R=-1.21D+00 Trust test=-1.21D+00 RLast= 5.17D-01 DXMaxT set to 3.97D-01 ITU= -1 0 1 -1 1 1 1 1 0 1 1 1 1 1 1 -1 1 1 0 1 ITU= -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 0 ITU= 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 0 ITU= 1 1 1 1 0 Eigenvalues --- 0.00001 0.00002 0.00017 0.00088 0.00217 Eigenvalues --- 0.00336 0.00411 0.00916 0.02141 0.02464 Eigenvalues --- 0.02562 0.02682 0.02859 0.03039 0.03278 Eigenvalues --- 0.03743 0.04150 0.04350 0.05182 0.06856 Eigenvalues --- 0.07724 0.08007 0.08523 0.11921 0.12831 Eigenvalues --- 0.13604 0.14600 0.16046 0.16184 0.16795 Eigenvalues --- 0.19590 0.26088 0.27274 0.36728 0.37110 Eigenvalues --- 0.37211 0.37236 0.37316 0.37428 0.37972 Eigenvalues --- 0.38664 0.39458 0.41640 0.47512 0.59506 Eigenvalues --- 0.73668 0.81998 0.91769 Eigenvalue 1 is 6.79D-06 Eigenvector: D6 D5 D4 D32 D26 1 0.56677 0.56596 0.56563 -0.09532 -0.09473 D29 D31 D33 D25 D27 1 -0.09461 -0.03925 -0.03921 -0.03865 -0.03862 Eigenvalue 2 is 1.93D-05 Eigenvector: D29 D32 D26 D28 D31 1 0.45151 0.44821 0.44700 0.20760 0.20430 D25 D30 D33 D27 D7 1 0.20309 0.19757 0.19427 0.19306 0.14116 En-DIIS/RFO-DIIS IScMMF= 0 using points: 85 84 83 82 81 RFO step: Lambda=-3.64350176D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79485 0.66628 -0.12061 -0.05747 -0.28306 Iteration 1 RMS(Cart)= 0.05738164 RMS(Int)= 0.00512056 Iteration 2 RMS(Cart)= 0.00190394 RMS(Int)= 0.00020684 Iteration 3 RMS(Cart)= 0.00001131 RMS(Int)= 0.00020628 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00020628 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02958 0.00000 0.00002 -0.00002 0.00000 2.02957 R2 2.02834 0.00000 0.00000 0.00003 0.00002 2.02836 R3 8.10763 0.00001 0.00083 -0.00056 0.00027 8.10789 R4 2.48527 0.00001 0.00000 -0.00002 -0.00002 2.48525 R5 2.02876 0.00000 0.00000 0.00001 0.00001 2.02877 R6 2.02881 0.00000 -0.00001 0.00001 -0.00001 2.02880 R7 2.48934 -0.00001 0.00001 -0.00001 0.00001 2.48935 R8 2.02874 0.00000 -0.00003 0.00000 -0.00003 2.02871 R9 2.02875 0.00000 0.00001 0.00001 0.00002 2.02877 R10 8.08352 0.00001 -0.00790 0.00017 -0.00773 8.07579 R11 2.02958 -0.00004 0.00002 0.00001 0.00003 2.02961 R12 2.02838 0.00000 0.00002 -0.00002 0.00000 2.02838 R13 2.48534 0.00007 0.00001 0.00000 0.00001 2.48535 R14 2.02915 0.00001 -0.00001 0.00001 0.00000 2.02915 R15 2.02915 0.00000 -0.00003 0.00004 0.00001 2.02916 R16 2.02914 0.00000 -0.00001 0.00001 0.00000 2.02914 R17 2.02916 0.00001 -0.00001 0.00000 -0.00002 2.02914 A1 2.02851 0.00001 -0.00035 -0.00028 0.00015 2.02865 A2 2.03930 0.00002 0.00341 0.00085 0.00347 2.04277 A3 2.12369 0.00000 0.00001 0.00017 0.00017 2.12387 A4 0.01743 0.00003 0.00494 0.00124 0.00602 0.02346 A5 2.13098 0.00000 0.00035 0.00011 -0.00032 2.13067 A6 2.12009 -0.00002 -0.00345 -0.00103 -0.00373 2.11636 A7 1.63087 0.00002 -0.00938 0.00190 -0.00748 1.62339 A8 1.71466 0.00001 0.01051 -0.00218 0.00832 1.72298 A9 1.37719 -0.00003 -0.00100 0.00028 -0.00072 1.37647 A10 2.02947 0.00000 -0.00004 -0.00005 -0.00009 2.02938 A11 2.12684 0.00000 -0.00001 0.00006 0.00002 2.12687 A12 2.12688 0.00000 0.00004 -0.00001 0.00006 2.12694 A13 2.12662 0.00000 0.00008 0.00003 0.00015 2.12677 A14 2.12712 0.00000 -0.00002 -0.00007 -0.00012 2.12699 A15 1.40243 0.00002 0.00580 0.00090 0.00670 1.40913 A16 2.02945 0.00000 -0.00007 0.00004 -0.00002 2.02942 A17 1.64462 0.00000 -0.01091 0.00106 -0.00985 1.63477 A18 1.67443 -0.00002 0.00485 -0.00198 0.00287 1.67730 A19 2.07394 -0.00013 0.01638 -0.00053 0.01575 2.08969 A20 0.12259 0.00002 0.01283 0.00198 0.01476 0.13735 A21 2.07856 0.00016 -0.01730 0.00047 -0.01672 2.06183 A22 2.03156 -0.00014 -0.00161 0.00004 -0.00146 2.03010 A23 2.12372 -0.00004 0.00001 -0.00023 -0.00021 2.12351 A24 2.12790 0.00018 0.00160 0.00019 0.00167 2.12957 A25 2.12922 0.00002 0.00001 -0.00005 -0.00004 2.12918 A26 2.12680 -0.00001 -0.00003 0.00008 0.00005 2.12685 A27 2.02717 -0.00001 0.00002 -0.00003 -0.00001 2.02716 A28 2.12917 0.00000 -0.00003 0.00006 0.00003 2.12921 A29 2.12692 0.00000 0.00004 -0.00008 -0.00004 2.12688 A30 2.02709 0.00000 -0.00001 0.00003 0.00001 2.02710 D1 2.43566 -0.00001 0.04983 -0.00355 0.04618 2.48183 D2 -1.80223 0.00000 0.04943 -0.00354 0.04579 -1.75644 D3 0.30972 -0.00001 0.04800 -0.00323 0.04464 0.35436 D4 -2.94067 -0.00001 0.09893 -0.02975 0.06918 -2.87149 D5 -0.89536 0.00000 0.09854 -0.02974 0.06878 -0.82658 D6 1.21658 0.00000 0.09711 -0.02943 0.06764 1.28423 D7 -0.69089 0.00000 0.05389 -0.00228 0.05175 -0.63914 D8 1.35441 0.00001 0.05349 -0.00228 0.05136 1.40577 D9 -2.81682 0.00001 0.05206 -0.00196 0.05022 -2.76661 D10 -0.00011 0.00000 0.00002 0.00012 -0.00003 -0.00014 D11 3.14142 0.00000 0.00001 0.00011 -0.00006 3.14136 D12 -3.14147 0.00001 -0.00018 -0.00041 0.00000 -3.14148 D13 0.00006 0.00001 -0.00019 -0.00043 -0.00003 0.00003 D14 3.12570 -0.00002 -0.00422 -0.00120 -0.00583 3.11987 D15 -0.01596 -0.00002 -0.00423 -0.00121 -0.00586 -0.02182 D16 1.51995 0.00000 -0.01189 0.00241 -0.00948 1.51046 D17 -1.62127 0.00001 -0.01192 0.00243 -0.00949 -1.63077 D18 3.07324 0.00001 -0.02128 0.00422 -0.01706 3.05618 D19 -0.00102 -0.00001 -0.00002 -0.00003 -0.00005 -0.00107 D20 3.14095 0.00000 -0.00005 -0.00001 -0.00006 3.14089 D21 1.55228 0.00000 -0.00941 0.00178 -0.00763 1.54465 D22 3.14093 -0.00001 -0.00003 -0.00001 -0.00004 3.14089 D23 -0.00029 -0.00001 -0.00006 0.00001 -0.00005 -0.00034 D24 -1.58896 0.00000 -0.00942 0.00180 -0.00761 -1.59658 D25 1.04922 0.00001 0.08102 -0.00110 0.07994 1.12916 D26 -0.19924 0.00002 0.18507 -0.01260 0.17250 -0.02674 D27 -2.21674 -0.00003 0.07347 -0.00367 0.06980 -2.14695 D28 -3.11151 0.00002 0.08270 -0.00125 0.08145 -3.03006 D29 1.92321 0.00002 0.18676 -0.01275 0.17402 2.09723 D30 -0.09429 -0.00003 0.07515 -0.00382 0.07131 -0.02298 D31 -1.06943 0.00002 0.08162 -0.00132 0.08029 -0.98913 D32 -2.31789 0.00002 0.18567 -0.01281 0.17286 -2.14503 D33 1.94780 -0.00003 0.07407 -0.00388 0.07015 2.01795 D34 -3.01315 0.00005 0.00631 0.00260 0.00897 -3.00418 D35 0.12853 0.00004 0.00614 0.00272 0.00892 0.13745 D36 0.00038 0.00000 -0.00018 -0.00006 -0.00023 0.00015 D37 -3.14112 -0.00001 -0.00035 0.00006 -0.00028 -3.14140 D38 3.13973 0.00002 0.00128 -0.00008 0.00112 3.14085 D39 -0.00177 0.00000 0.00111 0.00004 0.00107 -0.00070 Item Value Threshold Converged? Maximum Force 0.000177 0.000450 YES RMS Force 0.000037 0.000300 YES Maximum Displacement 0.232922 0.001800 NO RMS Displacement 0.057573 0.001200 NO Predicted change in Energy=-1.251131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.311816 -2.131820 -1.265591 2 1 0 -2.523571 -1.824851 -2.272773 3 1 0 -2.070947 -1.349094 -0.571741 4 6 0 -1.420162 0.962189 1.569998 5 1 0 -1.949065 0.466885 2.362151 6 1 0 -0.350683 0.868973 1.581679 7 6 0 -2.048417 1.646482 0.636008 8 1 0 -3.117900 1.739064 0.624117 9 1 0 -1.519587 2.142359 -0.155834 10 6 0 -1.538079 4.745844 3.533683 11 1 0 -0.549411 5.079101 3.788636 12 1 0 -1.600373 3.879067 2.903648 13 6 0 -2.610838 5.367686 3.972118 14 1 0 -2.548114 6.234375 4.602925 15 6 0 -2.346579 -3.396677 -0.907109 16 1 0 -2.587609 -4.178649 -1.602391 17 1 0 -3.600680 5.037073 3.719291 18 1 0 -2.135160 -3.706686 0.098968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074005 0.000000 3 H 1.073362 1.823382 0.000000 4 C 4.290513 4.873601 3.217545 0.000000 5 H 4.477205 5.202368 3.452587 1.073579 0.000000 6 H 4.577963 5.180244 3.537845 1.073597 1.823633 7 C 4.238044 4.553781 3.229959 1.317308 2.093058 8 H 4.382295 4.631057 3.473170 2.092974 2.450587 9 H 4.486401 4.607404 3.559104 2.093128 3.054818 10 C 8.422230 8.823840 7.367953 4.264506 4.455434 11 H 8.980460 9.396943 7.915153 4.757051 5.026573 12 H 7.349794 7.757726 6.295510 3.212364 3.472434 13 C 9.152355 9.525695 8.127316 5.157160 5.200749 14 H 10.221963 10.593722 9.193142 6.186022 6.216420 15 C 1.315136 2.089738 2.093094 5.098433 5.076730 16 H 2.092607 2.448240 3.055415 6.152658 6.140547 17 H 8.826281 9.173385 7.844499 5.096940 5.045422 18 H 2.091276 3.052429 2.451983 4.947074 4.751350 6 7 8 9 10 6 H 0.000000 7 C 2.093112 0.000000 8 H 3.054746 1.073549 0.000000 9 H 2.450878 1.073577 1.823616 0.000000 10 C 4.500040 4.273525 4.472374 4.515641 0.000000 11 H 4.757661 4.895811 5.269456 5.012439 1.074023 12 H 3.517101 3.213624 3.475451 3.518965 1.073371 13 C 5.573233 5.029246 4.963176 5.351032 1.315190 14 H 6.537903 6.085630 6.030206 6.359894 2.092647 15 C 5.326672 5.282382 5.414373 5.650598 9.309939 16 H 6.373431 6.263649 6.344910 6.571783 10.350234 17 H 5.701309 4.838622 4.548630 5.265635 2.091312 18 H 5.130248 5.380739 5.558575 5.886866 9.143252 11 12 13 14 15 11 H 0.000000 12 H 1.824228 0.000000 13 C 2.089600 2.092523 0.000000 14 H 2.447966 3.055033 1.073779 0.000000 15 C 9.854880 8.247130 10.034478 11.097669 0.000000 16 H 10.905199 9.284709 11.054782 12.121822 1.073775 17 H 3.052346 2.451015 1.073784 1.822700 9.700747 18 H 9.660141 8.105300 9.877844 10.921578 1.073776 16 17 18 16 H 0.000000 17 H 10.690002 0.000000 18 H 1.822658 9.576420 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.4808636 0.4128843 0.4106748 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.8424839959 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805730827 A.U. after 10 cycles Convg = 0.2058D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000165654 -0.000060970 0.000082842 2 1 -0.000013342 -0.000019113 0.000000538 3 1 -0.000172228 0.000152974 -0.000122966 4 6 0.000035572 -0.000049759 0.000051721 5 1 -0.000008918 0.000021529 0.000000983 6 1 0.000002516 -0.000000289 -0.000009873 7 6 0.000017299 -0.000012130 -0.000007572 8 1 -0.000005189 0.000000008 -0.000001065 9 1 -0.000006646 0.000001884 0.000004143 10 6 -0.000101180 -0.000018378 0.000057464 11 1 -0.000001391 -0.000018456 -0.000035111 12 1 0.000076557 0.000006239 -0.000018767 13 6 0.000034692 0.000027790 0.000005544 14 1 -0.000003062 0.000011855 -0.000010138 15 6 -0.000014718 -0.000028356 -0.000013741 16 1 -0.000010333 -0.000000137 0.000000040 17 1 -0.000004084 -0.000007354 0.000004973 18 1 0.000008802 -0.000007338 0.000010985 ------------------------------------------------------------------- Cartesian Forces: Max 0.000172228 RMS 0.000050924 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000040169 RMS 0.000012253 Search for a local minimum. Step number 86 out of a maximum of 96 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 84 85 86 DE= -2.00D-06 DEPred=-1.25D-06 R= 1.60D+00 SS= 1.41D+00 RLast= 3.93D-01 DXNew= 6.6743D-01 1.1788D+00 Trust test= 1.60D+00 RLast= 3.93D-01 DXMaxT set to 6.67D-01 ITU= 1 -1 0 1 -1 1 1 1 1 0 1 1 1 1 1 1 -1 1 1 0 ITU= 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 -1 ITU= 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 1 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00001 0.00002 0.00017 0.00084 0.00218 Eigenvalues --- 0.00330 0.00417 0.00887 0.02165 0.02465 Eigenvalues --- 0.02559 0.02697 0.02857 0.03030 0.03259 Eigenvalues --- 0.03717 0.04149 0.04320 0.05138 0.06836 Eigenvalues --- 0.07735 0.07990 0.08515 0.11930 0.12846 Eigenvalues --- 0.13596 0.14633 0.16045 0.16184 0.16706 Eigenvalues --- 0.19308 0.26325 0.27274 0.36727 0.37110 Eigenvalues --- 0.37210 0.37236 0.37316 0.37427 0.37964 Eigenvalues --- 0.38685 0.39431 0.41622 0.47508 0.59506 Eigenvalues --- 0.73665 0.81958 0.91871 Eigenvalue 1 is 9.66D-06 Eigenvector: D6 D5 D4 D32 D29 1 0.52040 0.51884 0.51807 -0.20893 -0.20867 D26 D31 D28 D25 D33 1 -0.20836 -0.09197 -0.09172 -0.09141 -0.08639 Eigenvalue 2 is 1.58D-05 Eigenvector: D29 D32 D26 D4 D5 1 0.41845 0.41566 0.41512 0.25330 0.25284 D6 D28 D31 D25 D30 1 0.24961 0.19294 0.19016 0.18962 0.17982 En-DIIS/RFO-DIIS IScMMF= 0 using points: 86 85 84 83 82 RFO step: Lambda=-5.88704142D-08. DidBck=F Rises=F RFO-DIIS coefs: -0.44655 1.55955 0.83251 -0.79023 -0.15528 Iteration 1 RMS(Cart)= 0.00956076 RMS(Int)= 0.00019804 Iteration 2 RMS(Cart)= 0.00020106 RMS(Int)= 0.00016044 Iteration 3 RMS(Cart)= 0.00000011 RMS(Int)= 0.00016044 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02957 0.00000 0.00001 -0.00001 0.00000 2.02957 R2 2.02836 -0.00001 -0.00002 0.00003 0.00001 2.02837 R3 8.10789 0.00001 0.00069 -0.00118 -0.00050 8.10740 R4 2.48525 0.00003 0.00001 -0.00002 -0.00001 2.48524 R5 2.02877 0.00000 -0.00001 0.00002 0.00001 2.02878 R6 2.02880 0.00000 0.00000 0.00001 0.00000 2.02881 R7 2.48935 -0.00001 0.00000 0.00001 0.00000 2.48936 R8 2.02871 0.00001 0.00000 0.00000 0.00000 2.02871 R9 2.02877 -0.00001 -0.00001 0.00001 0.00000 2.02877 R10 8.07579 0.00000 0.00119 -0.00038 0.00081 8.07660 R11 2.02961 -0.00002 -0.00001 0.00002 0.00001 2.02962 R12 2.02838 0.00000 0.00000 -0.00001 -0.00001 2.02837 R13 2.48535 -0.00001 0.00001 -0.00001 0.00000 2.48535 R14 2.02915 0.00000 -0.00001 0.00001 0.00000 2.02915 R15 2.02916 0.00000 -0.00003 0.00004 0.00000 2.02916 R16 2.02914 0.00000 0.00000 0.00000 0.00000 2.02914 R17 2.02914 0.00001 -0.00001 0.00001 0.00000 2.02914 A1 2.02865 0.00001 -0.00047 -0.00044 -0.00034 2.02831 A2 2.04277 0.00001 -0.00049 0.00096 -0.00011 2.04265 A3 2.12387 -0.00002 -0.00008 0.00013 0.00005 2.12392 A4 0.02346 0.00001 -0.00194 0.00146 -0.00066 0.02280 A5 2.13067 0.00002 0.00055 0.00031 0.00029 2.13096 A6 2.11636 0.00001 0.00064 -0.00111 0.00008 2.11644 A7 1.62339 0.00002 -0.00048 0.00193 0.00145 1.62484 A8 1.72298 0.00000 0.00088 -0.00301 -0.00213 1.72086 A9 1.37647 -0.00003 -0.00041 0.00103 0.00063 1.37710 A10 2.02938 0.00001 0.00004 -0.00006 0.00000 2.02938 A11 2.12687 0.00000 0.00000 0.00005 0.00002 2.12689 A12 2.12694 0.00000 -0.00005 0.00001 -0.00002 2.12692 A13 2.12677 0.00000 -0.00006 0.00004 0.00000 2.12677 A14 2.12699 0.00000 0.00004 -0.00002 -0.00002 2.12697 A15 1.40913 0.00001 -0.00247 0.00188 -0.00059 1.40854 A16 2.02942 0.00000 0.00002 -0.00002 0.00002 2.02945 A17 1.63477 0.00000 0.00086 0.00093 0.00179 1.63656 A18 1.67730 -0.00001 0.00165 -0.00281 -0.00115 1.67615 A19 2.08969 -0.00003 -0.00185 -0.00072 -0.00266 2.08703 A20 0.13735 0.00001 -0.00298 0.00145 -0.00157 0.13577 A21 2.06183 0.00003 0.00205 0.00059 0.00276 2.06459 A22 2.03010 -0.00004 -0.00012 0.00009 0.00007 2.03017 A23 2.12351 0.00000 0.00012 -0.00019 -0.00005 2.12346 A24 2.12957 0.00004 0.00000 0.00010 -0.00002 2.12955 A25 2.12918 0.00001 0.00003 -0.00006 -0.00002 2.12916 A26 2.12685 0.00000 -0.00007 0.00009 0.00003 2.12687 A27 2.02716 0.00000 0.00004 -0.00004 0.00000 2.02715 A28 2.12921 0.00000 -0.00004 0.00005 0.00001 2.12921 A29 2.12688 0.00000 0.00005 -0.00007 -0.00002 2.12686 A30 2.02710 0.00000 -0.00001 0.00002 0.00001 2.02711 D1 2.48183 -0.00001 -0.00608 -0.00031 -0.00647 2.47536 D2 -1.75644 0.00000 -0.00599 -0.00040 -0.00648 -1.76293 D3 0.35436 -0.00001 -0.00614 0.00009 -0.00617 0.34820 D4 -2.87149 -0.00001 -0.01362 -0.02773 -0.04135 -2.91284 D5 -0.82658 0.00000 -0.01353 -0.02782 -0.04136 -0.86794 D6 1.28423 0.00000 -0.01368 -0.02733 -0.04104 1.24318 D7 -0.63914 0.00000 -0.00865 0.00102 -0.00751 -0.64665 D8 1.40577 0.00001 -0.00857 0.00093 -0.00752 1.39825 D9 -2.76661 0.00001 -0.00871 0.00142 -0.00721 -2.77382 D10 -0.00014 0.00000 0.00007 0.00009 0.00002 -0.00012 D11 3.14136 0.00000 0.00008 0.00008 0.00002 3.14138 D12 -3.14148 0.00000 -0.00014 -0.00042 -0.00007 -3.14155 D13 0.00003 0.00000 -0.00013 -0.00043 -0.00007 -0.00005 D14 3.11987 -0.00001 0.00275 -0.00130 0.00111 3.12097 D15 -0.02182 -0.00001 0.00276 -0.00131 0.00110 -0.02071 D16 1.51046 0.00001 -0.00074 0.00285 0.00211 1.51257 D17 -1.63077 0.00001 -0.00082 0.00297 0.00215 -1.62861 D18 3.05618 0.00001 -0.00126 0.00514 0.00388 3.06006 D19 -0.00107 0.00000 0.00008 -0.00011 -0.00003 -0.00109 D20 3.14089 0.00000 0.00001 0.00001 0.00002 3.14090 D21 1.54465 0.00000 -0.00044 0.00218 0.00174 1.54639 D22 3.14089 -0.00001 0.00006 -0.00009 -0.00003 3.14086 D23 -0.00034 0.00000 -0.00002 0.00003 0.00001 -0.00033 D24 -1.59658 0.00000 -0.00046 0.00220 0.00173 -1.59484 D25 1.12916 0.00001 -0.01288 0.00114 -0.01172 1.11743 D26 -0.02674 0.00001 -0.01723 -0.01098 -0.02818 -0.05492 D27 -2.14695 -0.00001 -0.00993 -0.00145 -0.01137 -2.15832 D28 -3.03006 0.00001 -0.01296 0.00098 -0.01198 -3.04204 D29 2.09723 0.00000 -0.01731 -0.01113 -0.02844 2.06879 D30 -0.02298 -0.00001 -0.01002 -0.00160 -0.01163 -0.03461 D31 -0.98913 0.00000 -0.01257 0.00075 -0.01183 -1.00096 D32 -2.14503 0.00000 -0.01692 -0.01136 -0.02829 -2.17332 D33 2.01795 -0.00001 -0.00962 -0.00183 -0.01148 2.00647 D34 -3.00418 0.00002 -0.00271 0.00246 -0.00019 -3.00437 D35 0.13745 0.00002 -0.00282 0.00259 -0.00017 0.13728 D36 0.00015 0.00000 0.00017 -0.00022 -0.00004 0.00012 D37 -3.14140 0.00000 0.00006 -0.00009 -0.00002 -3.14142 D38 3.14085 0.00001 -0.00011 0.00018 0.00000 3.14086 D39 -0.00070 0.00000 -0.00023 0.00031 0.00001 -0.00068 Item Value Threshold Converged? Maximum Force 0.000040 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.038489 0.001800 NO RMS Displacement 0.009756 0.001200 NO Predicted change in Energy=-3.943874D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312211 -2.132737 -1.266737 2 1 0 -2.529843 -1.824670 -2.272328 3 1 0 -2.074353 -1.349874 -0.571998 4 6 0 -1.427860 0.960018 1.572109 5 1 0 -1.956053 0.464222 2.364434 6 1 0 -0.358358 0.866957 1.582885 7 6 0 -2.056951 1.644699 0.638962 8 1 0 -3.126458 1.737110 0.627948 9 1 0 -1.528798 2.141041 -0.153042 10 6 0 -1.537125 4.743113 3.536598 11 1 0 -0.546021 5.065608 3.795911 12 1 0 -1.606159 3.876595 2.906918 13 6 0 -2.604918 5.377201 3.969579 14 1 0 -2.535453 6.243630 4.600035 15 6 0 -2.336801 -3.398701 -0.911347 16 1 0 -2.574930 -4.180595 -1.607716 17 1 0 -3.597208 5.057440 3.712415 18 1 0 -2.119492 -3.709733 0.093156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074003 0.000000 3 H 1.073365 1.823190 0.000000 4 C 4.290251 4.873248 3.217258 0.000000 5 H 4.478442 5.202675 3.453632 1.073582 0.000000 6 H 4.575592 5.179080 3.535887 1.073598 1.823634 7 C 4.238616 4.553653 3.230200 1.317310 2.093074 8 H 4.385036 4.631828 3.475092 2.092975 2.450607 9 H 4.485446 4.606553 3.558039 2.093120 3.054825 10 C 8.423187 8.824108 7.368423 4.264149 4.456274 11 H 8.975856 9.393349 7.910299 4.751716 5.020963 12 H 7.350508 7.757719 6.295875 3.212465 3.472896 13 C 9.159904 9.530686 8.133938 5.161863 5.209115 14 H 10.228996 10.598437 9.199122 6.189641 6.223758 15 C 1.315132 2.089762 2.093258 5.098250 5.079162 16 H 2.092609 2.448289 3.055531 6.152475 6.142907 17 H 8.839785 9.182584 7.856778 5.106451 5.060444 18 H 2.091259 3.052435 2.452224 4.946941 4.754715 6 7 8 9 10 6 H 0.000000 7 C 2.093106 0.000000 8 H 3.054742 1.073548 0.000000 9 H 2.450850 1.073579 1.823629 0.000000 10 C 4.497897 4.273954 4.474626 4.514897 0.000000 11 H 4.749881 4.894063 5.270061 5.011305 1.074027 12 H 3.516816 3.213751 3.475976 3.518734 1.073366 13 C 5.575450 5.032380 4.968779 5.350399 1.315189 14 H 6.538467 6.088450 6.036181 6.358957 2.092632 15 C 5.322712 5.283716 5.419367 5.649481 9.311972 16 H 6.369529 6.264975 6.349929 6.570658 10.352466 17 H 5.708344 4.844100 4.556329 5.265497 2.091328 18 H 5.125131 5.382542 5.564897 5.885668 9.145876 11 12 13 14 15 11 H 0.000000 12 H 1.824267 0.000000 13 C 2.089572 2.092507 0.000000 14 H 2.447896 3.055010 1.073778 0.000000 15 C 9.849350 8.248814 10.045486 11.108075 0.000000 16 H 10.899904 9.286482 11.066100 12.132691 1.073775 17 H 3.052340 2.451019 1.073787 1.822701 9.719780 18 H 9.653642 8.107598 9.891140 10.934094 1.073774 16 17 18 16 H 0.000000 17 H 10.709348 0.000000 18 H 1.822662 9.599271 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.5651838 0.4125344 0.4101005 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.8230410197 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805731236 A.U. after 9 cycles Convg = 0.2957D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000151380 -0.000022083 0.000053425 2 1 -0.000016676 -0.000039324 -0.000013331 3 1 -0.000162039 0.000121958 -0.000094156 4 6 0.000033937 -0.000049541 0.000053055 5 1 -0.000009358 0.000022531 -0.000002393 6 1 0.000002342 0.000000999 -0.000009422 7 6 0.000020711 -0.000017493 -0.000007969 8 1 -0.000005975 0.000001431 -0.000000748 9 1 -0.000009205 0.000003033 0.000005984 10 6 -0.000112787 -0.000009048 0.000059892 11 1 -0.000001779 -0.000027640 -0.000039897 12 1 0.000093262 0.000002630 -0.000021299 13 6 0.000031701 0.000030322 0.000009799 14 1 -0.000005146 0.000013442 -0.000010100 15 6 -0.000007932 -0.000015894 -0.000000006 16 1 -0.000008531 0.000002583 -0.000000774 17 1 -0.000001613 -0.000007724 0.000005036 18 1 0.000007710 -0.000010181 0.000012904 ------------------------------------------------------------------- Cartesian Forces: Max 0.000162039 RMS 0.000046625 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000045503 RMS 0.000013789 Search for a local minimum. Step number 87 out of a maximum of 96 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 83 84 85 86 87 DE= -4.09D-07 DEPred=-3.94D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 9.31D-02 DXMaxT set to 6.67D-01 ITU= 0 1 -1 0 1 -1 1 1 1 1 0 1 1 1 1 1 1 -1 1 1 ITU= 0 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 1 ITU= -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 0 ITU= 1 0 1 1 1 1 0 Eigenvalues --- 0.00001 0.00002 0.00018 0.00081 0.00219 Eigenvalues --- 0.00312 0.00399 0.00897 0.02151 0.02451 Eigenvalues --- 0.02563 0.02688 0.02839 0.03040 0.03219 Eigenvalues --- 0.03712 0.04104 0.04209 0.05051 0.06886 Eigenvalues --- 0.07751 0.08017 0.08529 0.11695 0.12844 Eigenvalues --- 0.13587 0.15012 0.16039 0.16170 0.16603 Eigenvalues --- 0.19180 0.25813 0.27238 0.36726 0.37121 Eigenvalues --- 0.37210 0.37236 0.37310 0.37422 0.37963 Eigenvalues --- 0.38657 0.39431 0.41586 0.47497 0.59518 Eigenvalues --- 0.73645 0.81944 0.91677 Eigenvalue 1 is 6.34D-06 Eigenvector: D5 D6 D4 D26 D32 1 0.57659 0.57637 0.57620 -0.02326 -0.02293 D29 D25 D31 D28 A6 1 -0.02221 -0.01503 -0.01469 -0.01398 0.00953 Eigenvalue 2 is 1.78D-05 Eigenvector: D29 D32 D26 D28 D31 1 0.46037 0.45845 0.45730 0.20684 0.20492 D25 D30 D33 D27 D7 1 0.20377 0.20212 0.20020 0.19905 0.14178 En-DIIS/RFO-DIIS IScMMF= 0 using points: 87 86 85 84 83 RFO step: Lambda=-7.56931667D-08. DidBck=F Rises=F RFO-DIIS coefs: 2.70592 -2.79547 1.42396 0.89286 -1.22727 Iteration 1 RMS(Cart)= 0.00526859 RMS(Int)= 0.00038195 Iteration 2 RMS(Cart)= 0.00002132 RMS(Int)= 0.00023415 Iteration 3 RMS(Cart)= 0.00000052 RMS(Int)= 0.00023414 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02957 0.00000 -0.00001 0.00002 0.00002 2.02959 R2 2.02837 -0.00001 0.00000 -0.00001 0.00000 2.02836 R3 8.10740 0.00001 0.00009 -0.00010 -0.00001 8.10739 R4 2.48524 0.00003 -0.00001 0.00002 0.00001 2.48525 R5 2.02878 -0.00001 0.00001 -0.00002 -0.00001 2.02877 R6 2.02881 0.00000 0.00000 0.00001 0.00000 2.02881 R7 2.48936 -0.00001 0.00000 -0.00001 -0.00001 2.48935 R8 2.02871 0.00001 -0.00002 0.00002 0.00000 2.02871 R9 2.02877 -0.00001 0.00001 -0.00002 -0.00001 2.02876 R10 8.07660 0.00000 0.00018 0.00073 0.00090 8.07750 R11 2.02962 -0.00002 0.00002 -0.00002 0.00000 2.02962 R12 2.02837 0.00000 -0.00002 0.00001 -0.00001 2.02836 R13 2.48535 0.00000 0.00001 -0.00002 -0.00001 2.48534 R14 2.02915 0.00000 -0.00001 0.00002 0.00000 2.02915 R15 2.02916 0.00000 -0.00002 0.00003 0.00001 2.02918 R16 2.02914 0.00000 0.00000 0.00000 -0.00001 2.02913 R17 2.02914 0.00002 -0.00003 0.00004 0.00000 2.02914 A1 2.02831 0.00003 -0.00074 0.00009 0.00020 2.02852 A2 2.04265 0.00004 0.00090 0.00149 0.00152 2.04417 A3 2.12392 -0.00002 0.00012 -0.00009 0.00003 2.12394 A4 0.02280 0.00001 0.00010 0.00149 0.00141 0.02421 A5 2.13096 0.00000 0.00062 0.00000 -0.00023 2.13072 A6 2.11644 -0.00001 -0.00096 -0.00143 -0.00156 2.11489 A7 1.62484 0.00002 -0.00064 0.00222 0.00159 1.62643 A8 1.72086 0.00001 0.00149 -0.00273 -0.00124 1.71962 A9 1.37710 -0.00003 -0.00080 0.00045 -0.00034 1.37676 A10 2.02938 0.00001 -0.00001 -0.00002 -0.00002 2.02936 A11 2.12689 -0.00001 0.00007 -0.00005 -0.00002 2.12687 A12 2.12692 0.00000 -0.00006 0.00007 0.00003 2.12696 A13 2.12677 0.00000 0.00003 -0.00009 -0.00002 2.12674 A14 2.12697 0.00000 -0.00013 0.00023 0.00005 2.12703 A15 1.40854 0.00001 -0.00006 0.00135 0.00129 1.40983 A16 2.02945 0.00000 0.00010 -0.00014 -0.00003 2.02942 A17 1.63656 0.00000 -0.00128 0.00129 0.00000 1.63657 A18 1.67615 -0.00001 0.00128 -0.00264 -0.00136 1.67480 A19 2.08703 -0.00004 0.00029 -0.00071 -0.00044 2.08659 A20 0.13577 0.00001 -0.00053 0.00208 0.00159 0.13736 A21 2.06459 0.00004 -0.00010 0.00030 0.00025 2.06485 A22 2.03017 -0.00005 -0.00002 -0.00003 -0.00002 2.03015 A23 2.12346 0.00000 -0.00013 -0.00001 -0.00013 2.12333 A24 2.12955 0.00004 0.00015 0.00004 0.00015 2.12970 A25 2.12916 0.00001 -0.00005 0.00000 -0.00005 2.12911 A26 2.12687 -0.00001 0.00001 0.00005 0.00006 2.12693 A27 2.02715 0.00000 0.00004 -0.00005 -0.00001 2.02714 A28 2.12921 -0.00001 0.00001 -0.00003 -0.00002 2.12919 A29 2.12686 0.00001 -0.00004 0.00005 0.00000 2.12686 A30 2.02711 0.00000 0.00003 -0.00002 0.00002 2.02713 D1 2.47536 -0.00001 -0.00087 -0.00401 -0.00501 2.47036 D2 -1.76293 0.00000 -0.00078 -0.00397 -0.00488 -1.76780 D3 0.34820 -0.00001 -0.00104 -0.00349 -0.00469 0.34350 D4 -2.91284 -0.00001 0.00199 -0.02977 -0.02779 -2.94062 D5 -0.86794 0.00000 0.00208 -0.02973 -0.02766 -0.89560 D6 1.24318 0.00000 0.00182 -0.02926 -0.02747 1.21571 D7 -0.64665 0.00000 -0.00204 -0.00259 -0.00446 -0.65111 D8 1.39825 0.00001 -0.00194 -0.00255 -0.00433 1.39392 D9 -2.77382 0.00001 -0.00220 -0.00208 -0.00414 -2.77796 D10 -0.00012 0.00000 0.00004 0.00007 -0.00010 -0.00022 D11 3.14138 0.00000 0.00002 0.00007 -0.00011 3.14126 D12 -3.14155 0.00000 -0.00002 -0.00051 0.00019 -3.14136 D13 -0.00005 0.00000 -0.00004 -0.00051 0.00017 0.00012 D14 3.12097 -0.00001 0.00125 -0.00140 -0.00066 3.12032 D15 -0.02071 -0.00001 0.00123 -0.00139 -0.00067 -0.02138 D16 1.51257 0.00001 -0.00126 0.00295 0.00169 1.51426 D17 -1.62861 0.00001 -0.00132 0.00300 0.00168 -1.62693 D18 3.06006 0.00001 -0.00284 0.00534 0.00250 3.06256 D19 -0.00109 0.00000 0.00001 -0.00002 -0.00001 -0.00110 D20 3.14090 0.00000 -0.00005 0.00004 -0.00002 3.14089 D21 1.54639 0.00000 -0.00157 0.00237 0.00080 1.54720 D22 3.14086 -0.00001 0.00003 -0.00003 0.00000 3.14086 D23 -0.00033 -0.00001 -0.00003 0.00003 0.00000 -0.00033 D24 -1.59484 0.00000 -0.00155 0.00236 0.00082 -1.59402 D25 1.11743 0.00001 -0.00232 -0.00023 -0.00253 1.11490 D26 -0.05492 0.00001 0.00177 -0.01346 -0.01166 -0.06658 D27 -2.15832 -0.00001 -0.00148 -0.00363 -0.00508 -2.16340 D28 -3.04204 0.00001 -0.00203 -0.00055 -0.00259 -3.04463 D29 2.06879 0.00001 0.00207 -0.01378 -0.01172 2.05708 D30 -0.03461 -0.00001 -0.00118 -0.00395 -0.00514 -0.03975 D31 -1.00096 0.00000 -0.00193 -0.00084 -0.00279 -1.00375 D32 -2.17332 0.00000 0.00217 -0.01407 -0.01192 -2.18523 D33 2.00647 -0.00001 -0.00109 -0.00423 -0.00534 2.00113 D34 -3.00437 0.00002 -0.00079 0.00331 0.00252 -3.00185 D35 0.13728 0.00002 -0.00093 0.00338 0.00246 0.13973 D36 0.00012 0.00000 0.00012 -0.00022 -0.00011 0.00001 D37 -3.14142 0.00000 -0.00002 -0.00015 -0.00017 3.14159 D38 3.14086 0.00000 -0.00003 0.00038 0.00035 3.14121 D39 -0.00068 0.00000 -0.00017 0.00046 0.00029 -0.00039 Item Value Threshold Converged? Maximum Force 0.000046 0.000450 YES RMS Force 0.000014 0.000300 YES Maximum Displacement 0.017539 0.001800 NO RMS Displacement 0.005269 0.001200 NO Predicted change in Energy=-4.472840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313272 -2.132001 -1.268847 2 1 0 -2.535499 -1.823627 -2.273348 3 1 0 -2.075409 -1.349222 -0.574017 4 6 0 -1.430953 0.956429 1.575327 5 1 0 -1.958867 0.460453 2.367721 6 1 0 -0.361491 0.862806 1.585349 7 6 0 -2.060337 1.641967 0.643013 8 1 0 -3.129806 1.734907 0.632806 9 1 0 -1.532527 2.138526 -0.149079 10 6 0 -1.536451 4.743155 3.537653 11 1 0 -0.544708 5.063422 3.797293 12 1 0 -1.607279 3.874805 2.910709 13 6 0 -2.602755 5.382355 3.966760 14 1 0 -2.531273 6.250796 4.594219 15 6 0 -2.332224 -3.398410 -0.914688 16 1 0 -2.570173 -4.180386 -1.611021 17 1 0 -3.595756 5.065079 3.709235 18 1 0 -2.110211 -3.709730 0.088698 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074012 0.000000 3 H 1.073364 1.823313 0.000000 4 C 4.290246 4.874530 3.217302 0.000000 5 H 4.480072 5.204715 3.455768 1.073579 0.000000 6 H 4.574358 5.180037 3.534607 1.073599 1.823623 7 C 4.238162 4.554260 3.229334 1.317306 2.093057 8 H 4.385885 4.632721 3.475633 2.092958 2.450563 9 H 4.483396 4.606206 3.555233 2.093143 3.054828 10 C 8.424586 8.825443 7.369759 4.266279 4.459675 11 H 8.975951 9.394008 7.910335 4.752889 5.023031 12 H 7.351791 7.759393 6.297056 3.214226 3.475089 13 C 9.163019 9.532558 8.137007 5.165355 5.215039 14 H 10.232026 10.599991 9.202106 6.193120 6.230009 15 C 1.315135 2.089789 2.093128 5.096773 5.079807 16 H 2.092597 2.448303 3.055431 6.151220 6.143409 17 H 8.844435 9.185299 7.861359 5.110864 5.067706 18 H 2.091266 3.052461 2.452020 4.944138 4.754712 6 7 8 9 10 6 H 0.000000 7 C 2.093123 0.000000 8 H 3.054745 1.073549 0.000000 9 H 2.450924 1.073575 1.823610 0.000000 10 C 4.499902 4.274431 4.475094 4.513989 0.000000 11 H 4.750940 4.894177 5.270267 5.010455 1.074029 12 H 3.518622 3.214541 3.476506 3.518886 1.073362 13 C 5.578593 5.033092 4.969598 5.348640 1.315186 14 H 6.541535 6.088934 6.036911 6.356661 2.092603 15 C 5.319018 5.282590 5.420500 5.646533 9.313521 16 H 6.366228 6.264216 6.351271 6.568305 10.354081 17 H 5.712307 4.845300 4.557584 5.263859 2.091366 18 H 5.119187 5.380559 5.565941 5.881527 9.147445 11 12 13 14 15 11 H 0.000000 12 H 1.824253 0.000000 13 C 2.089496 2.092588 0.000000 14 H 2.447731 3.055046 1.073781 0.000000 15 C 9.848888 8.249780 10.050053 11.112824 0.000000 16 H 10.899558 9.287589 11.070624 12.137384 1.073771 17 H 3.052319 2.451211 1.073794 1.822703 9.726656 18 H 9.652599 8.108135 9.896867 10.940251 1.073776 16 17 18 16 H 0.000000 17 H 10.716136 0.000000 18 H 1.822671 9.607935 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6088516 0.4123794 0.4098202 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.8129457876 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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=5585361. SCF Done: E(RHF) = -232.805731866 A.U. after 8 cycles Convg = 0.5538D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000181755 -0.000038789 0.000069837 2 1 -0.000020462 -0.000034218 0.000001455 3 1 -0.000178427 0.000140851 -0.000107866 4 6 0.000039481 -0.000047896 0.000058715 5 1 -0.000010967 0.000019088 -0.000001871 6 1 0.000001506 0.000003841 -0.000012154 7 6 0.000012815 -0.000013754 -0.000009750 8 1 -0.000006693 0.000001080 -0.000000479 9 1 -0.000002914 0.000003366 0.000006442 10 6 -0.000096202 0.000024202 0.000041331 11 1 0.000002420 -0.000040573 -0.000035761 12 1 0.000082709 -0.000008278 -0.000012342 13 6 0.000017204 0.000024563 0.000007427 14 1 -0.000006942 0.000007810 -0.000005218 15 6 -0.000015339 -0.000020620 -0.000015366 16 1 -0.000012127 -0.000003150 0.000000661 17 1 0.000004948 -0.000008755 0.000004614 18 1 0.000007238 -0.000008767 0.000010324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181755 RMS 0.000050346 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000047831 RMS 0.000012874 Search for a local minimum. Step number 88 out of a maximum of 96 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 83 84 85 86 87 88 DE= -6.30D-07 DEPred=-4.47D-07 R= 1.41D+00 Trust test= 1.41D+00 RLast= 5.46D-02 DXMaxT set to 6.67D-01 ITU= 0 0 1 -1 0 1 -1 1 1 1 1 0 1 1 1 1 1 1 -1 1 ITU= 1 0 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 -1 ITU= 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 1 ITU= 0 1 0 1 1 1 1 Eigenvalues --- 0.00000 0.00003 0.00019 0.00062 0.00191 Eigenvalues --- 0.00258 0.00401 0.00975 0.01737 0.02544 Eigenvalues --- 0.02556 0.02646 0.02901 0.03037 0.03145 Eigenvalues --- 0.03653 0.04026 0.04208 0.04903 0.06916 Eigenvalues --- 0.07677 0.07921 0.08487 0.10438 0.12732 Eigenvalues --- 0.13601 0.15999 0.16143 0.16536 0.16651 Eigenvalues --- 0.19175 0.22410 0.27245 0.36725 0.37099 Eigenvalues --- 0.37227 0.37236 0.37325 0.37422 0.37825 Eigenvalues --- 0.38342 0.39373 0.41399 0.47556 0.59533 Eigenvalues --- 0.73625 0.81844 0.91094 Eigenvalue 1 is 1.68D-06 Eigenvector: D4 D5 D6 D32 D29 1 0.55852 0.55778 0.55570 0.11764 0.11659 D26 D33 D1 D2 D30 1 0.11533 0.05010 0.04988 0.04915 0.04905 Eigenvalue 2 is 2.64D-05 Eigenvector: D29 D32 D26 D28 D31 1 0.44439 0.44188 0.44125 0.20497 0.20247 D25 D30 D33 D27 D6 1 0.20184 0.19102 0.18852 0.18789 -0.14501 En-DIIS/RFO-DIIS IScMMF= 0 using points: 88 87 86 85 84 RFO step: Lambda=-8.92787217D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.84145 -2.32184 2.99842 -0.42578 -0.09226 Iteration 1 RMS(Cart)= 0.04145070 RMS(Int)= 0.00572417 Iteration 2 RMS(Cart)= 0.00113201 RMS(Int)= 0.00020860 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00020855 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00020855 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02959 -0.00001 0.00000 -0.00001 -0.00001 2.02958 R2 2.02836 -0.00001 0.00000 0.00001 0.00001 2.02837 R3 8.10739 0.00001 0.00127 0.00163 0.00290 8.11029 R4 2.48525 0.00003 0.00000 0.00003 0.00003 2.48527 R5 2.02877 0.00000 -0.00001 -0.00001 -0.00001 2.02876 R6 2.02881 0.00000 -0.00001 0.00001 0.00000 2.02881 R7 2.48935 -0.00001 -0.00001 -0.00001 -0.00002 2.48932 R8 2.02871 0.00001 -0.00002 -0.00001 -0.00003 2.02869 R9 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 R10 8.07750 0.00000 -0.00509 0.00236 -0.00273 8.07477 R11 2.02962 -0.00002 0.00000 0.00002 0.00001 2.02964 R12 2.02836 0.00001 0.00002 -0.00001 0.00001 2.02837 R13 2.48534 0.00000 0.00001 -0.00002 -0.00001 2.48533 R14 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 R15 2.02918 0.00000 0.00000 0.00003 0.00003 2.02920 R16 2.02913 0.00000 0.00000 0.00000 0.00000 2.02913 R17 2.02914 0.00001 0.00000 0.00001 0.00001 2.02915 A1 2.02852 0.00002 0.00099 -0.00068 0.00058 2.02910 A2 2.04417 0.00003 0.00154 0.00306 0.00432 2.04849 A3 2.12394 -0.00003 -0.00004 0.00003 -0.00002 2.12393 A4 0.02421 0.00002 0.00428 0.00455 0.00874 0.03295 A5 2.13072 0.00001 -0.00095 0.00066 -0.00056 2.13016 A6 2.11489 0.00000 -0.00160 -0.00316 -0.00451 2.11038 A7 1.62643 0.00002 -0.00661 0.00312 -0.00349 1.62294 A8 1.71962 0.00000 0.00907 -0.00205 0.00702 1.72664 A9 1.37676 -0.00003 -0.00224 -0.00108 -0.00332 1.37344 A10 2.02936 0.00001 -0.00003 -0.00001 -0.00005 2.02931 A11 2.12687 0.00000 -0.00003 0.00003 0.00000 2.12687 A12 2.12696 0.00000 0.00006 -0.00002 0.00005 2.12700 A13 2.12674 0.00000 0.00008 -0.00007 0.00003 2.12677 A14 2.12703 0.00000 -0.00004 0.00009 0.00004 2.12706 A15 1.40983 0.00001 0.00445 0.00096 0.00541 1.41524 A16 2.02942 0.00000 -0.00004 -0.00002 -0.00007 2.02935 A17 1.63657 0.00000 -0.00899 0.00193 -0.00707 1.62950 A18 1.67480 -0.00001 0.00427 -0.00293 0.00134 1.67614 A19 2.08659 -0.00004 0.01315 0.00094 0.01477 2.10136 A20 0.13736 0.00002 0.00947 0.00611 0.01599 0.15335 A21 2.06485 0.00002 -0.01369 -0.00157 -0.01594 2.04891 A22 2.03015 -0.00005 -0.00048 0.00019 -0.00100 2.02915 A23 2.12333 0.00002 0.00003 -0.00023 -0.00026 2.12307 A24 2.12970 0.00003 0.00046 0.00005 0.00126 2.13096 A25 2.12911 0.00001 0.00004 -0.00008 -0.00003 2.12908 A26 2.12693 -0.00001 -0.00004 0.00008 0.00005 2.12698 A27 2.02714 0.00000 0.00000 -0.00001 -0.00001 2.02713 A28 2.12919 0.00000 0.00001 0.00002 0.00002 2.12922 A29 2.12686 0.00001 0.00001 -0.00004 -0.00003 2.12683 A30 2.02713 0.00000 -0.00002 0.00003 0.00001 2.02714 D1 2.47036 -0.00002 0.03473 -0.01248 0.02220 2.49256 D2 -1.76780 0.00000 0.03464 -0.01216 0.02244 -1.74537 D3 0.34350 -0.00001 0.03332 -0.01196 0.02131 0.36481 D4 -2.94062 -0.00001 0.15366 -0.05536 0.09830 -2.84233 D5 -0.89560 0.00000 0.15358 -0.05505 0.09853 -0.79707 D6 1.21571 0.00000 0.15225 -0.05484 0.09740 1.31311 D7 -0.65111 0.00000 0.04013 -0.00856 0.03163 -0.61947 D8 1.39392 0.00001 0.04005 -0.00824 0.03187 1.42578 D9 -2.77796 0.00001 0.03873 -0.00804 0.03074 -2.74722 D10 -0.00022 0.00000 -0.00004 0.00017 0.00006 -0.00016 D11 3.14126 0.00000 -0.00005 0.00014 0.00002 3.14128 D12 -3.14136 0.00000 0.00018 -0.00073 -0.00034 3.14149 D13 0.00012 0.00000 0.00016 -0.00076 -0.00038 -0.00026 D14 3.12032 -0.00002 -0.00569 -0.00390 -0.00973 3.11058 D15 -0.02138 -0.00001 -0.00570 -0.00393 -0.00978 -0.03116 D16 1.51426 0.00001 -0.00931 0.00303 -0.00628 1.50798 D17 -1.62693 0.00001 -0.00943 0.00305 -0.00639 -1.63332 D18 3.06256 0.00001 -0.01726 0.00594 -0.01131 3.05125 D19 -0.00110 0.00000 0.00003 -0.00002 0.00002 -0.00109 D20 3.14089 0.00000 -0.00008 -0.00001 -0.00009 3.14080 D21 1.54720 0.00000 -0.00791 0.00289 -0.00502 1.54218 D22 3.14086 -0.00001 0.00008 -0.00006 0.00002 3.14089 D23 -0.00033 -0.00001 -0.00004 -0.00005 -0.00008 -0.00042 D24 -1.59402 0.00000 -0.00786 0.00285 -0.00501 -1.59903 D25 1.11490 0.00001 0.06169 0.00098 0.06266 1.17756 D26 -0.06658 0.00001 0.14077 -0.01483 0.12585 0.05928 D27 -2.16340 0.00000 0.05736 -0.00599 0.05151 -2.11189 D28 -3.04463 0.00000 0.06304 0.00060 0.06360 -2.98102 D29 2.05708 0.00000 0.14212 -0.01521 0.12680 2.18388 D30 -0.03975 0.00000 0.05871 -0.00637 0.05246 0.01271 D31 -1.00375 0.00000 0.06217 0.00050 0.06264 -0.94111 D32 -2.18523 0.00000 0.14125 -0.01531 0.12584 -2.05939 D33 2.00113 -0.00001 0.05785 -0.00648 0.05150 2.05263 D34 -3.00185 0.00002 0.00346 0.00703 0.01002 -2.99182 D35 0.13973 0.00002 0.00344 0.00703 0.01000 0.14974 D36 0.00001 0.00000 0.00003 0.00000 -0.00006 -0.00005 D37 3.14159 0.00000 0.00001 -0.00001 -0.00008 3.14151 D38 3.14121 0.00000 0.00021 0.00006 0.00083 -3.14115 D39 -0.00039 0.00000 0.00019 0.00006 0.00081 0.00041 Item Value Threshold Converged? Maximum Force 0.000048 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.178123 0.001800 NO RMS Displacement 0.041621 0.001200 NO Predicted change in Energy=-1.267818D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.310170 -2.125983 -1.268517 2 1 0 -2.510494 -1.823126 -2.279281 3 1 0 -2.057550 -1.342833 -0.579330 4 6 0 -1.402991 0.959948 1.572865 5 1 0 -1.935230 0.466093 2.363677 6 1 0 -0.333789 0.863974 1.587429 7 6 0 -2.027040 1.645725 0.637164 8 1 0 -3.096235 1.741022 0.622446 9 1 0 -1.494935 2.140248 -0.153323 10 6 0 -1.537669 4.758011 3.523788 11 1 0 -0.558862 5.132993 3.758055 12 1 0 -1.575068 3.882791 2.903541 13 6 0 -2.626443 5.342587 3.973837 14 1 0 -2.587021 6.218350 4.593911 15 6 0 -2.371952 -3.386917 -0.899939 16 1 0 -2.624855 -4.169664 -1.590108 17 1 0 -3.606758 4.970820 3.741812 18 1 0 -2.171929 -3.692714 0.109757 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074009 0.000000 3 H 1.073368 1.823643 0.000000 4 C 4.291782 4.879661 3.219191 0.000000 5 H 4.477976 5.208504 3.456655 1.073571 0.000000 6 H 4.582832 5.187484 3.540648 1.073599 1.823591 7 C 4.235277 4.557665 3.226805 1.317293 2.093037 8 H 4.375771 4.633170 3.468904 2.092952 2.450563 9 H 4.484306 4.610791 3.553853 2.093153 3.054823 10 C 8.423320 8.827988 7.370628 4.271946 4.463684 11 H 9.001458 9.415195 7.936958 4.785595 5.061485 12 H 7.351994 7.764931 6.298439 3.216104 3.477786 13 C 9.130271 9.511171 8.108626 5.144806 5.181755 14 H 10.201598 10.578845 9.176832 6.178951 6.203808 15 C 1.315151 2.089789 2.092825 5.094004 5.068294 16 H 2.092625 2.448322 3.055238 6.149005 6.131740 17 H 8.783460 9.144018 7.806058 5.064388 4.998583 18 H 2.091267 3.052456 2.451503 4.937531 4.736228 6 7 8 9 10 6 H 0.000000 7 C 2.093140 0.000000 8 H 3.054752 1.073535 0.000000 9 H 2.450991 1.073574 1.823557 0.000000 10 C 4.512465 4.272985 4.466445 4.513940 0.000000 11 H 4.794455 4.904747 5.270273 5.013146 1.074037 12 H 3.519401 3.216396 3.479155 3.519559 1.073366 13 C 5.568589 5.015920 4.942044 5.344973 1.315181 14 H 6.541050 6.072752 6.006522 6.352936 2.092580 15 C 5.330214 5.273437 5.397963 5.645897 9.306194 16 H 6.378341 6.255947 6.328808 6.569328 10.345882 17 H 5.676256 4.815663 4.519146 5.257758 2.091400 18 H 5.130855 5.366384 5.535583 5.878009 9.136337 11 12 13 14 15 11 H 0.000000 12 H 1.823698 0.000000 13 C 2.089350 2.093305 0.000000 14 H 2.447465 3.055525 1.073782 0.000000 15 C 9.877908 8.243187 10.001135 11.067511 0.000000 16 H 10.927516 9.281000 11.020000 12.089432 1.073772 17 H 3.052251 2.452401 1.073808 1.822709 9.639625 18 H 9.685307 8.096280 9.837396 10.886190 1.073782 16 17 18 16 H 0.000000 17 H 10.627416 0.000000 18 H 1.822680 9.503020 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.2895724 0.4139226 0.4122553 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.8990005005 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805730476 A.U. after 10 cycles Convg = 0.1541D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000175786 -0.000103689 0.000138535 2 1 -0.000009955 -0.000005729 0.000016982 3 1 -0.000187529 0.000183826 -0.000156495 4 6 0.000056244 -0.000050495 0.000066697 5 1 -0.000013346 0.000015641 -0.000000477 6 1 0.000004115 0.000002642 -0.000013611 7 6 0.000013824 0.000003232 -0.000012637 8 1 -0.000010708 0.000002777 0.000001688 9 1 0.000001999 0.000000451 0.000002018 10 6 0.000127691 0.000100585 0.000012810 11 1 0.000009280 -0.000005239 0.000003239 12 1 -0.000134427 -0.000017607 0.000023885 13 6 -0.000030183 -0.000073878 -0.000047067 14 1 0.000004831 -0.000010483 0.000005711 15 6 -0.000014408 -0.000027928 -0.000043414 16 1 -0.000007009 -0.000006418 -0.000000022 17 1 0.000012870 -0.000000047 -0.000004262 18 1 0.000000925 -0.000007639 0.000006421 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187529 RMS 0.000064357 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000083804 RMS 0.000018695 Search for a local minimum. Step number 89 out of a maximum of 96 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 84 85 86 87 88 89 DE= 1.39D-06 DEPred=-1.27D-06 R=-1.10D+00 Trust test=-1.10D+00 RLast= 3.20D-01 DXMaxT set to 3.34D-01 ITU= -1 0 0 1 -1 0 1 -1 1 1 1 1 0 1 1 1 1 1 1 -1 ITU= 1 1 0 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 0 ITU= -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 0 ITU= 1 0 1 0 1 1 1 Eigenvalues --- 0.00000 0.00003 0.00019 0.00057 0.00182 Eigenvalues --- 0.00252 0.00457 0.01027 0.01772 0.02550 Eigenvalues --- 0.02555 0.02650 0.02899 0.03042 0.03140 Eigenvalues --- 0.03751 0.04030 0.04291 0.05012 0.06921 Eigenvalues --- 0.07689 0.07931 0.08546 0.10546 0.12719 Eigenvalues --- 0.13600 0.16002 0.16167 0.16466 0.16872 Eigenvalues --- 0.19787 0.23132 0.27261 0.36723 0.37101 Eigenvalues --- 0.37227 0.37236 0.37322 0.37425 0.37870 Eigenvalues --- 0.38379 0.39404 0.41487 0.47521 0.59537 Eigenvalues --- 0.73619 0.81850 0.91273 Eigenvalue 1 is 2.70D-06 Eigenvector: D4 D5 D6 D32 D29 1 0.55590 0.55505 0.55288 0.12093 0.11998 D26 D1 D2 D3 D7 1 0.11833 0.05847 0.05762 0.05545 0.05404 Eigenvalue 2 is 2.95D-05 Eigenvector: D29 D32 D26 D28 D31 1 0.44075 0.43839 0.43818 0.20507 0.20271 D25 D30 D33 D27 D6 1 0.20250 0.19686 0.19450 0.19429 -0.15134 En-DIIS/RFO-DIIS IScMMF= 0 using points: 89 88 87 86 85 RFO step: Lambda=-9.08052861D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.20094 0.53272 0.42050 -1.91619 0.76203 Iteration 1 RMS(Cart)= 0.05403807 RMS(Int)= 0.00155837 Iteration 2 RMS(Cart)= 0.00159436 RMS(Int)= 0.00029663 Iteration 3 RMS(Cart)= 0.00000992 RMS(Int)= 0.00029653 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00029653 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02958 -0.00002 0.00001 -0.00002 -0.00001 2.02957 R2 2.02837 -0.00001 -0.00001 -0.00001 -0.00002 2.02836 R3 8.11029 0.00001 -0.00020 -0.00253 -0.00273 8.10757 R4 2.48527 0.00003 0.00002 -0.00002 0.00000 2.48527 R5 2.02876 0.00000 -0.00001 0.00001 0.00000 2.02876 R6 2.02881 0.00000 0.00001 0.00002 0.00002 2.02883 R7 2.48932 0.00001 -0.00001 0.00003 0.00002 2.48934 R8 2.02869 0.00001 0.00002 0.00002 0.00004 2.02873 R9 2.02876 0.00000 -0.00001 0.00001 0.00000 2.02876 R10 8.07477 -0.00001 0.00694 -0.00135 0.00559 8.08036 R11 2.02964 0.00001 -0.00001 -0.00003 -0.00004 2.02960 R12 2.02837 0.00001 -0.00001 0.00001 0.00000 2.02837 R13 2.48533 -0.00004 -0.00002 0.00003 0.00001 2.48534 R14 2.02915 -0.00001 0.00000 0.00001 0.00001 2.02917 R15 2.02920 -0.00001 0.00002 -0.00001 0.00001 2.02921 R16 2.02913 0.00001 0.00000 0.00002 0.00002 2.02915 R17 2.02915 0.00001 0.00001 0.00000 0.00002 2.02917 A1 2.02910 -0.00001 -0.00024 -0.00041 -0.00093 2.02817 A2 2.04849 -0.00001 -0.00079 0.00258 0.00208 2.05057 A3 2.12393 -0.00003 -0.00005 -0.00004 -0.00009 2.12383 A4 0.03295 0.00000 -0.00255 0.00270 0.00027 0.03323 A5 2.13016 0.00005 0.00029 0.00045 0.00102 2.13118 A6 2.11038 0.00005 0.00088 -0.00257 -0.00194 2.10843 A7 1.62294 0.00001 0.00784 0.00247 0.01031 1.63325 A8 1.72664 0.00000 -0.00829 -0.00305 -0.01135 1.71529 A9 1.37344 -0.00002 0.00035 0.00054 0.00089 1.37433 A10 2.02931 0.00001 0.00004 0.00010 0.00015 2.02946 A11 2.12687 0.00000 -0.00001 -0.00002 -0.00003 2.12684 A12 2.12700 -0.00001 -0.00003 -0.00008 -0.00012 2.12688 A13 2.12677 0.00000 -0.00012 0.00010 -0.00007 2.12670 A14 2.12706 0.00000 0.00012 -0.00016 -0.00002 2.12705 A15 1.41524 0.00000 -0.00375 0.00314 -0.00061 1.41463 A16 2.02935 0.00000 0.00001 0.00006 0.00009 2.02943 A17 1.62950 0.00000 0.00816 0.00000 0.00817 1.63767 A18 1.67614 0.00000 -0.00424 -0.00340 -0.00764 1.66850 A19 2.10136 0.00002 -0.01243 -0.00092 -0.01439 2.08697 A20 0.15335 -0.00002 -0.00868 0.00164 -0.00764 0.14571 A21 2.04891 -0.00007 0.01291 0.00049 0.01445 2.06336 A22 2.02915 0.00003 0.00098 -0.00005 0.00201 2.03117 A23 2.12307 0.00006 -0.00005 0.00006 0.00007 2.12314 A24 2.13096 -0.00008 -0.00093 -0.00001 -0.00208 2.12888 A25 2.12908 0.00000 -0.00004 0.00005 0.00001 2.12908 A26 2.12698 -0.00001 0.00005 -0.00006 -0.00001 2.12696 A27 2.02713 0.00001 0.00000 0.00001 0.00001 2.02714 A28 2.12922 0.00000 -0.00003 0.00002 -0.00001 2.12921 A29 2.12683 0.00000 0.00001 -0.00003 -0.00002 2.12681 A30 2.02714 -0.00001 0.00002 0.00001 0.00003 2.02717 D1 2.49256 -0.00001 -0.04187 -0.00187 -0.04368 2.44888 D2 -1.74537 0.00000 -0.04144 -0.00169 -0.04308 -1.78845 D3 0.36481 -0.00001 -0.04030 -0.00132 -0.04155 0.32327 D4 -2.84233 -0.00001 -0.10107 -0.05392 -0.15498 -2.99730 D5 -0.79707 0.00000 -0.10064 -0.05374 -0.15438 -0.95145 D6 1.31311 -0.00001 -0.09950 -0.05337 -0.15285 1.16027 D7 -0.61947 0.00000 -0.04502 -0.00045 -0.04553 -0.66501 D8 1.42578 0.00001 -0.04459 -0.00027 -0.04494 1.38085 D9 -2.74722 0.00000 -0.04345 0.00011 -0.04340 -2.79062 D10 -0.00016 0.00000 -0.00002 0.00005 0.00012 -0.00003 D11 3.14128 0.00000 -0.00002 0.00008 0.00015 3.14143 D12 3.14149 0.00000 -0.00001 -0.00011 -0.00042 3.14107 D13 -0.00026 0.00000 -0.00001 -0.00009 -0.00039 -0.00065 D14 3.11058 -0.00001 0.00328 -0.00139 0.00209 3.11268 D15 -0.03116 0.00000 0.00328 -0.00137 0.00212 -0.02904 D16 1.50798 0.00001 0.00964 0.00332 0.01296 1.52094 D17 -1.63332 0.00000 0.00967 0.00320 0.01287 -1.62045 D18 3.05125 0.00000 0.01704 0.00527 0.02231 3.07355 D19 -0.00109 0.00000 0.00000 0.00001 0.00001 -0.00107 D20 3.14080 0.00000 0.00003 -0.00011 -0.00008 3.14072 D21 1.54218 0.00000 0.00740 0.00196 0.00936 1.55154 D22 3.14089 0.00000 0.00000 0.00003 0.00003 3.14091 D23 -0.00042 0.00000 0.00003 -0.00009 -0.00006 -0.00048 D24 -1.59903 0.00000 0.00740 0.00198 0.00938 -1.58965 D25 1.17756 -0.00001 -0.06371 0.00139 -0.06232 1.11524 D26 0.05928 -0.00001 -0.14724 -0.01140 -0.15853 -0.09925 D27 -2.11189 0.00001 -0.05969 -0.00139 -0.06126 -2.17315 D28 -2.98102 0.00000 -0.06501 0.00141 -0.06356 -3.04459 D29 2.18388 -0.00001 -0.14854 -0.01139 -0.15978 2.02410 D30 0.01271 0.00001 -0.06100 -0.00138 -0.06251 -0.04979 D31 -0.94111 0.00000 -0.06430 0.00106 -0.06322 -1.00432 D32 -2.05939 -0.00001 -0.14783 -0.01173 -0.15943 -2.21882 D33 2.05263 0.00001 -0.06028 -0.00172 -0.06216 1.99047 D34 -2.99182 -0.00002 -0.00319 0.00280 0.00022 -2.99160 D35 0.14974 -0.00001 -0.00319 0.00296 0.00038 0.15012 D36 -0.00005 -0.00001 0.00004 -0.00010 0.00004 -0.00001 D37 3.14151 0.00000 0.00004 0.00005 0.00019 -3.14148 D38 -3.14115 0.00001 -0.00043 0.00017 -0.00097 3.14107 D39 0.00041 0.00001 -0.00043 0.00033 -0.00081 -0.00040 Item Value Threshold Converged? Maximum Force 0.000084 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.209040 0.001800 NO RMS Displacement 0.054672 0.001200 NO Predicted change in Energy=-3.071825D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.315093 -2.127915 -1.277054 2 1 0 -2.554992 -1.818745 -2.277226 3 1 0 -2.074986 -1.344652 -0.583552 4 6 0 -1.443415 0.942819 1.589613 5 1 0 -1.971858 0.446973 2.381725 6 1 0 -0.374139 0.846855 1.598642 7 6 0 -2.071970 1.631013 0.658701 8 1 0 -3.141243 1.726356 0.649483 9 1 0 -1.543663 2.127587 -0.133047 10 6 0 -1.532179 4.745806 3.538003 11 1 0 -0.539069 5.064552 3.794218 12 1 0 -1.607966 3.868774 2.923848 13 6 0 -2.595432 5.397047 3.956441 14 1 0 -2.519853 6.274167 4.571233 15 6 0 -2.317273 -3.395497 -0.926554 16 1 0 -2.558227 -4.177590 -1.621733 17 1 0 -3.589907 5.081439 3.702499 18 1 0 -2.077727 -3.707667 0.072542 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074002 0.000000 3 H 1.073359 1.823103 0.000000 4 C 4.290340 4.879988 3.217771 0.000000 5 H 4.487152 5.213382 3.466038 1.073572 0.000000 6 H 4.570141 5.184968 3.529526 1.073612 1.823686 7 C 4.235068 4.555635 3.224559 1.317303 2.093032 8 H 4.387423 4.634335 3.476833 2.092940 2.450499 9 H 4.473607 4.603675 3.541426 2.093152 3.054815 10 C 8.428866 8.829290 7.373977 4.273969 4.473283 11 H 8.977954 9.397135 7.912130 4.760967 5.036869 12 H 7.355807 7.765043 6.300775 3.220011 3.483537 13 C 9.170230 9.535611 8.144501 5.173892 5.231806 14 H 10.239111 10.601785 9.209566 6.202584 6.249034 15 C 1.315149 2.089730 2.093399 5.090748 5.082185 16 H 2.092626 2.448230 3.055631 6.146067 6.144762 17 H 8.854146 9.189162 7.871459 5.118583 5.083385 18 H 2.091259 3.052411 2.452408 4.932634 4.754426 6 7 8 9 10 6 H 0.000000 7 C 2.093089 0.000000 8 H 3.054716 1.073555 0.000000 9 H 2.450879 1.073574 1.823624 0.000000 10 C 4.505996 4.275943 4.477691 4.509081 0.000000 11 H 4.757807 4.895962 5.272971 5.005835 1.074017 12 H 3.522853 3.217726 3.480464 3.518590 1.073367 13 C 5.585482 5.033101 4.970699 5.340365 1.315185 14 H 6.549512 6.088299 6.037287 6.346442 2.092594 15 C 5.305651 5.276268 5.421826 5.633168 9.318233 16 H 6.355006 6.259129 6.352551 6.557498 10.358700 17 H 5.718311 4.845027 4.558376 5.255833 2.091400 18 H 5.096554 5.370765 5.567093 5.863248 9.152500 11 12 13 14 15 11 H 0.000000 12 H 1.824821 0.000000 13 C 2.089378 2.092117 0.000000 14 H 2.447535 3.054723 1.073789 0.000000 15 C 9.849879 8.252172 10.061304 11.125156 0.000000 16 H 10.900767 9.290278 11.081114 12.148808 1.073780 17 H 3.052264 2.450499 1.073813 1.822722 9.741980 18 H 9.652469 8.108827 9.912038 10.957678 1.073790 16 17 18 16 H 0.000000 17 H 10.730398 0.000000 18 H 1.822711 9.628689 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.7604187 0.4120524 0.4090957 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.7948217818 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805733371 A.U. after 10 cycles Convg = 0.1749D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000102787 -0.000021133 0.000021855 2 1 -0.000012727 -0.000045833 -0.000026527 3 1 -0.000148485 0.000082216 -0.000053955 4 6 0.000053303 -0.000030993 0.000053622 5 1 -0.000005522 0.000005090 -0.000005030 6 1 -0.000006212 0.000002502 -0.000000881 7 6 0.000001770 0.000005830 0.000001404 8 1 -0.000001059 -0.000000364 -0.000005734 9 1 -0.000001908 0.000002813 0.000004906 10 6 -0.000233976 0.000021550 0.000069440 11 1 0.000020734 -0.000099259 -0.000080443 12 1 0.000205811 -0.000006462 -0.000041207 13 6 0.000004969 0.000067933 0.000045939 14 1 -0.000014309 0.000010220 -0.000011814 15 6 0.000015585 0.000016832 0.000019859 16 1 0.000003509 0.000005177 0.000000731 17 1 0.000021094 -0.000004644 0.000005234 18 1 -0.000005365 -0.000011475 0.000002601 ------------------------------------------------------------------- Cartesian Forces: Max 0.000233976 RMS 0.000058181 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000116288 RMS 0.000024851 Search for a local minimum. Step number 90 out of a maximum of 96 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 82 83 84 85 86 87 88 89 90 DE= -2.90D-06 DEPred=-3.07D-06 R= 9.43D-01 SS= 1.41D+00 RLast= 4.29D-01 DXNew= 5.6124D-01 1.2872D+00 Trust test= 9.43D-01 RLast= 4.29D-01 DXMaxT set to 5.61D-01 ITU= 1 -1 0 0 1 -1 0 1 -1 1 1 1 1 0 1 1 1 1 1 1 ITU= -1 1 1 0 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 -1 ITU= 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 0 1 0 1 0 1 1 Eigenvalues --- 0.00000 0.00003 0.00019 0.00055 0.00194 Eigenvalues --- 0.00262 0.00429 0.00997 0.01763 0.02528 Eigenvalues --- 0.02554 0.02638 0.02896 0.03039 0.03142 Eigenvalues --- 0.03624 0.04007 0.04293 0.04884 0.06842 Eigenvalues --- 0.07690 0.07917 0.08431 0.10368 0.12913 Eigenvalues --- 0.13601 0.16003 0.16153 0.16870 0.17034 Eigenvalues --- 0.19472 0.23120 0.27289 0.36721 0.37103 Eigenvalues --- 0.37222 0.37237 0.37330 0.37423 0.37883 Eigenvalues --- 0.38286 0.39482 0.41374 0.47593 0.59538 Eigenvalues --- 0.73656 0.81853 0.90798 Eigenvalue 1 is 3.49D-06 Eigenvector: D4 D5 D6 D32 D29 1 0.55123 0.55046 0.54815 0.13268 0.13187 D26 D1 D2 D3 D7 1 0.13003 0.06313 0.06237 0.06005 0.06003 Eigenvalue 2 is 3.34D-05 Eigenvector: D29 D26 D32 D28 D25 1 0.43166 0.42909 0.42898 0.20967 0.20709 D31 D30 D27 D33 D6 1 0.20699 0.19552 0.19295 0.19284 -0.16641 En-DIIS/RFO-DIIS IScMMF= 0 using points: 90 89 88 87 86 RFO step: Lambda=-1.44966999D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.57675 0.50360 0.02743 -0.36004 0.25226 Iteration 1 RMS(Cart)= 0.02398472 RMS(Int)= 0.00076046 Iteration 2 RMS(Cart)= 0.00033338 RMS(Int)= 0.00002395 Iteration 3 RMS(Cart)= 0.00000042 RMS(Int)= 0.00002395 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02957 0.00001 0.00001 0.00000 0.00001 2.02958 R2 2.02836 -0.00001 0.00001 -0.00002 -0.00001 2.02834 R3 8.10757 0.00001 0.00151 0.00005 0.00156 8.10913 R4 2.48527 0.00000 0.00001 0.00002 0.00002 2.48529 R5 2.02876 0.00000 0.00000 0.00000 0.00000 2.02875 R6 2.02883 -0.00001 -0.00001 0.00001 -0.00001 2.02883 R7 2.48934 0.00001 -0.00001 0.00002 0.00001 2.48935 R8 2.02873 0.00000 -0.00002 0.00002 0.00000 2.02872 R9 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 R10 8.08036 -0.00002 -0.00269 0.00047 -0.00222 8.07814 R11 2.02960 -0.00003 0.00002 -0.00002 0.00000 2.02960 R12 2.02837 0.00001 0.00000 0.00001 0.00001 2.02838 R13 2.48534 0.00004 0.00000 -0.00002 -0.00002 2.48532 R14 2.02917 0.00000 0.00000 0.00000 0.00000 2.02916 R15 2.02921 -0.00002 0.00000 0.00000 0.00000 2.02921 R16 2.02915 -0.00001 -0.00001 0.00001 0.00000 2.02915 R17 2.02917 0.00000 0.00000 0.00002 0.00002 2.02919 A1 2.02817 0.00004 0.00055 -0.00030 0.00025 2.02842 A2 2.05057 0.00005 -0.00034 0.00213 0.00178 2.05236 A3 2.12383 -0.00002 0.00003 -0.00011 -0.00008 2.12375 A4 0.03323 0.00000 0.00090 0.00183 0.00267 0.03590 A5 2.13118 -0.00003 -0.00057 0.00041 -0.00018 2.13101 A6 2.10843 -0.00003 0.00027 -0.00204 -0.00176 2.10667 A7 1.63325 0.00000 -0.00484 0.00144 -0.00340 1.62985 A8 1.71529 0.00000 0.00577 -0.00098 0.00479 1.72008 A9 1.37433 -0.00001 -0.00084 -0.00048 -0.00132 1.37301 A10 2.02946 0.00000 -0.00007 0.00006 -0.00002 2.02944 A11 2.12684 0.00000 0.00000 -0.00003 -0.00002 2.12682 A12 2.12688 0.00000 0.00006 -0.00003 0.00004 2.12692 A13 2.12670 0.00000 0.00003 0.00000 0.00003 2.12674 A14 2.12705 0.00000 0.00002 0.00000 0.00003 2.12707 A15 1.41463 0.00000 0.00098 0.00060 0.00158 1.41621 A16 2.02943 0.00000 -0.00005 0.00000 -0.00006 2.02937 A17 1.63767 0.00001 -0.00448 0.00073 -0.00374 1.63393 A18 1.66850 0.00000 0.00349 -0.00137 0.00212 1.67061 A19 2.08697 -0.00011 0.00790 -0.00036 0.00752 2.09449 A20 0.14571 0.00002 0.00509 0.00186 0.00681 0.15252 A21 2.06336 0.00008 -0.00807 -0.00011 -0.00818 2.05519 A22 2.03117 -0.00012 -0.00095 -0.00020 -0.00114 2.03003 A23 2.12314 0.00003 -0.00005 0.00013 0.00008 2.12322 A24 2.12888 0.00008 0.00100 0.00007 0.00106 2.12994 A25 2.12908 0.00003 -0.00001 0.00002 0.00002 2.12910 A26 2.12696 -0.00002 0.00001 -0.00003 -0.00003 2.12694 A27 2.02714 0.00000 0.00000 0.00001 0.00001 2.02714 A28 2.12921 -0.00001 0.00000 -0.00003 -0.00003 2.12918 A29 2.12681 0.00002 0.00001 0.00004 0.00005 2.12686 A30 2.02717 -0.00001 -0.00001 -0.00001 -0.00002 2.02715 D1 2.44888 0.00000 0.02136 -0.00605 0.01529 2.46417 D2 -1.78845 0.00000 0.02115 -0.00585 0.01529 -1.77316 D3 0.32327 0.00000 0.02035 -0.00576 0.01458 0.33784 D4 -2.99730 -0.00001 0.08093 -0.05480 0.02612 -2.97118 D5 -0.95145 0.00000 0.08071 -0.05459 0.02612 -0.92533 D6 1.16027 -0.00001 0.07991 -0.05450 0.02541 1.18567 D7 -0.66501 0.00000 0.02323 -0.00562 0.01761 -0.64739 D8 1.38085 0.00000 0.02301 -0.00542 0.01761 1.39846 D9 -2.79062 0.00000 0.02221 -0.00533 0.01690 -2.77372 D10 -0.00003 0.00000 -0.00006 0.00003 -0.00005 -0.00008 D11 3.14143 0.00000 -0.00008 0.00004 -0.00005 3.14138 D12 3.14107 0.00000 0.00019 -0.00015 0.00009 3.14116 D13 -0.00065 0.00000 0.00017 -0.00014 0.00008 -0.00057 D14 3.11268 0.00000 -0.00202 -0.00039 -0.00244 3.11024 D15 -0.02904 0.00000 -0.00203 -0.00038 -0.00244 -0.03149 D16 1.52094 0.00000 -0.00634 0.00145 -0.00489 1.51605 D17 -1.62045 0.00000 -0.00632 0.00145 -0.00487 -1.62532 D18 3.07355 0.00001 -0.01106 0.00270 -0.00836 3.06519 D19 -0.00107 0.00000 0.00000 0.00002 0.00002 -0.00105 D20 3.14072 0.00000 0.00002 0.00002 0.00004 3.14076 D21 1.55154 0.00001 -0.00472 0.00127 -0.00345 1.54809 D22 3.14091 0.00000 0.00000 0.00000 0.00000 3.14091 D23 -0.00048 0.00000 0.00002 0.00000 0.00002 -0.00046 D24 -1.58965 0.00000 -0.00472 0.00125 -0.00347 -1.59313 D25 1.11524 0.00000 0.03409 -0.00089 0.03322 1.14846 D26 -0.09925 0.00001 0.08306 -0.00795 0.07511 -0.02414 D27 -2.17315 -0.00001 0.03239 -0.00347 0.02889 -2.14426 D28 -3.04459 0.00000 0.03476 -0.00101 0.03376 -3.01083 D29 2.02410 0.00001 0.08372 -0.00807 0.07565 2.09976 D30 -0.04979 -0.00001 0.03305 -0.00359 0.02944 -0.02036 D31 -1.00432 0.00000 0.03447 -0.00107 0.03342 -0.97091 D32 -2.21882 0.00001 0.08344 -0.00814 0.07531 -2.14350 D33 1.99047 -0.00001 0.03277 -0.00365 0.02910 2.01956 D34 -2.99160 0.00002 0.00103 0.00257 0.00365 -2.98795 D35 0.15012 0.00002 0.00095 0.00263 0.00363 0.15374 D36 -0.00001 0.00000 -0.00002 -0.00011 -0.00011 -0.00012 D37 -3.14148 0.00000 -0.00010 -0.00005 -0.00013 3.14158 D38 3.14107 0.00000 0.00051 0.00027 0.00071 -3.14141 D39 -0.00040 -0.00001 0.00044 0.00032 0.00069 0.00029 Item Value Threshold Converged? Maximum Force 0.000116 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.099440 0.001800 NO RMS Displacement 0.024035 0.001200 NO Predicted change in Energy=-9.019562D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313918 -2.125350 -1.275456 2 1 0 -2.539055 -1.819673 -2.280129 3 1 0 -2.067375 -1.341244 -0.585181 4 6 0 -1.426610 0.947555 1.585320 5 1 0 -1.957750 0.452941 2.376395 6 1 0 -0.357462 0.850540 1.597441 7 6 0 -2.051916 1.635503 0.652032 8 1 0 -3.121064 1.731890 0.639727 9 1 0 -1.520958 2.130834 -0.138722 10 6 0 -1.533254 4.752468 3.531122 11 1 0 -0.546613 5.099969 3.774624 12 1 0 -1.590196 3.873278 2.918006 13 6 0 -2.609559 5.373234 3.962280 14 1 0 -2.551698 6.252819 4.575468 15 6 0 -2.340496 -3.390131 -0.915915 16 1 0 -2.587757 -4.173181 -1.607794 17 1 0 -3.597585 5.028818 3.720911 18 1 0 -2.115724 -3.698947 0.087656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074007 0.000000 3 H 1.073352 1.823245 0.000000 4 C 4.291165 4.882292 3.218735 0.000000 5 H 4.484468 5.214010 3.464397 1.073570 0.000000 6 H 4.575716 5.188924 3.534341 1.073609 1.823671 7 C 4.234131 4.557753 3.223656 1.317310 2.093023 8 H 4.381519 4.634424 3.472004 2.092964 2.450515 9 H 4.476164 4.607456 3.543053 2.093172 3.054820 10 C 8.427159 8.830363 7.373097 4.274913 4.472083 11 H 8.990657 9.408045 7.925267 4.775981 5.053833 12 H 7.354756 7.767279 6.300100 3.219110 3.482405 13 C 9.151505 9.524209 8.127582 5.161002 5.210487 14 H 10.221720 10.590774 9.194383 6.192951 6.231155 15 C 1.315161 2.089699 2.093303 5.089881 5.074938 16 H 2.092618 2.448143 3.055553 6.145420 6.137726 17 H 8.820068 9.167049 7.839749 5.092208 5.043355 18 H 2.091306 3.052422 2.452307 4.930300 4.743569 6 7 8 9 10 6 H 0.000000 7 C 2.093117 0.000000 8 H 3.054749 1.073555 0.000000 9 H 2.450947 1.073574 1.823589 0.000000 10 C 4.510726 4.274768 4.472717 4.510085 0.000000 11 H 4.778447 4.900923 5.272508 5.007933 1.074016 12 H 3.521430 3.217990 3.481329 3.519160 1.073373 13 C 5.578455 5.023877 4.955843 5.340077 1.315173 14 H 6.547361 6.079700 6.021050 6.346399 2.092592 15 C 5.313443 5.272450 5.409659 5.635311 9.312878 16 H 6.362824 6.255777 6.340791 6.560247 10.353147 17 H 5.697852 4.829254 4.537676 5.254279 2.091375 18 H 5.105758 5.364601 5.550628 5.864413 9.144569 11 12 13 14 15 11 H 0.000000 12 H 1.824180 0.000000 13 C 2.089410 2.092720 0.000000 14 H 2.447607 3.055141 1.073787 0.000000 15 C 9.864126 8.247364 10.033232 11.098937 0.000000 16 H 10.914579 9.285661 11.052613 12.121696 1.073780 17 H 3.052274 2.451435 1.073814 1.822725 9.693252 18 H 9.668339 8.100966 9.877299 10.925575 1.073799 16 17 18 16 H 0.000000 17 H 10.681369 0.000000 18 H 1.822708 9.569238 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.5606910 0.4129652 0.4105286 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.8466375180 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805733426 A.U. after 10 cycles Convg = 0.8135D-09 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000120602 -0.000063641 0.000034135 2 1 -0.000012102 -0.000029596 -0.000013389 3 1 -0.000160140 0.000104026 -0.000066258 4 6 0.000047470 -0.000029104 0.000046780 5 1 -0.000004876 0.000006964 -0.000002185 6 1 -0.000004364 0.000000941 -0.000004155 7 6 0.000006467 0.000003343 0.000002546 8 1 0.000001326 -0.000000208 -0.000000580 9 1 0.000002224 0.000002732 0.000005335 10 6 -0.000036100 0.000046115 0.000009839 11 1 0.000017726 -0.000040745 -0.000024314 12 1 0.000022955 -0.000010108 -0.000005769 13 6 -0.000022709 -0.000004652 0.000009868 14 1 -0.000004066 -0.000003753 -0.000001331 15 6 0.000010422 0.000016587 0.000012584 16 1 0.000001915 0.000002522 0.000001728 17 1 0.000018568 0.000002942 -0.000001319 18 1 -0.000005319 -0.000004364 -0.000003515 ------------------------------------------------------------------- Cartesian Forces: Max 0.000160140 RMS 0.000037445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034510 RMS 0.000009519 Search for a local minimum. Step number 91 out of a maximum of 96 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 83 84 85 86 87 88 89 90 91 DE= -5.49D-08 DEPred=-9.02D-08 R= 6.08D-01 Trust test= 6.08D-01 RLast= 1.64D-01 DXMaxT set to 5.61D-01 ITU= 0 1 -1 0 0 1 -1 0 1 -1 1 1 1 1 0 1 1 1 1 1 ITU= 1 -1 1 1 0 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 1 ITU= -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 0 1 0 1 0 1 Eigenvalues --- 0.00000 0.00003 0.00019 0.00048 0.00193 Eigenvalues --- 0.00262 0.00447 0.01022 0.01708 0.02516 Eigenvalues --- 0.02553 0.02638 0.02897 0.03034 0.03135 Eigenvalues --- 0.03691 0.04007 0.04160 0.04994 0.06850 Eigenvalues --- 0.07666 0.07871 0.08451 0.10279 0.12344 Eigenvalues --- 0.13600 0.13615 0.16002 0.16161 0.16967 Eigenvalues --- 0.19586 0.22558 0.26978 0.36719 0.37069 Eigenvalues --- 0.37188 0.37237 0.37319 0.37429 0.37850 Eigenvalues --- 0.38254 0.39376 0.41370 0.47546 0.59431 Eigenvalues --- 0.73564 0.81798 0.90736 Eigenvalue 1 is 3.21D-06 Eigenvector: D4 D5 D6 D32 D29 1 0.55742 0.55622 0.55424 0.10969 0.10871 D26 D1 D2 D3 D7 1 0.10691 0.06534 0.06413 0.06215 0.06021 Eigenvalue 2 is 2.95D-05 Eigenvector: D29 D26 D32 D28 D25 1 0.44298 0.44065 0.44019 0.21800 0.21567 D31 D30 D27 D33 D6 1 0.21521 0.19984 0.19751 0.19705 -0.13767 En-DIIS/RFO-DIIS IScMMF= 0 using points: 91 90 89 88 87 RFO step: Lambda=-3.29599803D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.45643 0.28601 0.35570 0.07325 -0.17139 Iteration 1 RMS(Cart)= 0.00225807 RMS(Int)= 0.00019798 Iteration 2 RMS(Cart)= 0.00001389 RMS(Int)= 0.00001565 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001565 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02958 0.00001 0.00000 0.00001 0.00001 2.02959 R2 2.02834 0.00000 0.00001 -0.00003 -0.00002 2.02832 R3 8.10913 0.00001 0.00014 -0.00007 0.00007 8.10920 R4 2.48529 -0.00001 -0.00001 0.00002 0.00001 2.48531 R5 2.02875 0.00000 0.00000 0.00000 -0.00001 2.02875 R6 2.02883 0.00000 0.00000 0.00000 0.00000 2.02883 R7 2.48935 0.00000 -0.00001 0.00003 0.00001 2.48937 R8 2.02872 0.00000 -0.00001 0.00002 0.00001 2.02874 R9 2.02876 0.00000 0.00000 0.00000 0.00000 2.02876 R10 8.07814 -0.00002 -0.00035 0.00033 -0.00002 8.07812 R11 2.02960 0.00000 0.00001 -0.00003 -0.00002 2.02958 R12 2.02838 0.00001 -0.00001 0.00003 0.00002 2.02840 R13 2.48532 0.00001 0.00001 -0.00001 0.00000 2.48531 R14 2.02916 0.00000 0.00000 0.00000 0.00000 2.02916 R15 2.02921 -0.00002 0.00000 -0.00002 -0.00001 2.02920 R16 2.02915 0.00000 0.00000 0.00001 0.00000 2.02915 R17 2.02919 0.00000 -0.00001 0.00002 0.00001 2.02920 A1 2.02842 0.00003 0.00019 -0.00015 0.00003 2.02845 A2 2.05236 0.00003 -0.00082 0.00254 0.00174 2.05410 A3 2.12375 -0.00001 0.00007 -0.00021 -0.00014 2.12362 A4 0.03590 0.00000 -0.00042 0.00207 0.00163 0.03752 A5 2.13101 -0.00002 -0.00026 0.00035 0.00011 2.13112 A6 2.10667 -0.00002 0.00075 -0.00235 -0.00162 2.10505 A7 1.62985 0.00001 -0.00088 0.00171 0.00083 1.63068 A8 1.72008 0.00000 0.00080 -0.00111 -0.00032 1.71977 A9 1.37301 -0.00001 0.00010 -0.00063 -0.00053 1.37248 A10 2.02944 0.00000 -0.00003 0.00010 0.00005 2.02950 A11 2.12682 0.00000 0.00002 -0.00005 -0.00003 2.12679 A12 2.12692 0.00000 0.00002 -0.00005 -0.00003 2.12690 A13 2.12674 0.00000 0.00000 0.00000 0.00000 2.12674 A14 2.12707 0.00000 0.00000 0.00002 0.00002 2.12709 A15 1.41621 0.00000 0.00005 0.00067 0.00072 1.41693 A16 2.02937 0.00000 0.00000 -0.00002 -0.00002 2.02935 A17 1.63393 0.00000 -0.00076 0.00093 0.00017 1.63410 A18 1.67061 0.00000 0.00072 -0.00169 -0.00097 1.66964 A19 2.09449 -0.00003 0.00099 -0.00047 0.00049 2.09497 A20 0.15252 0.00000 0.00011 0.00177 0.00180 0.15432 A21 2.05519 0.00000 -0.00080 -0.00015 -0.00093 2.05426 A22 2.03003 -0.00003 0.00000 -0.00023 -0.00020 2.02983 A23 2.12322 0.00003 -0.00011 0.00028 0.00017 2.12339 A24 2.12994 0.00000 0.00011 -0.00004 0.00003 2.12997 A25 2.12910 0.00001 -0.00002 0.00007 0.00004 2.12915 A26 2.12694 -0.00001 0.00003 -0.00009 -0.00005 2.12689 A27 2.02714 0.00000 -0.00001 0.00002 0.00001 2.02715 A28 2.12918 0.00000 0.00002 -0.00005 -0.00003 2.12915 A29 2.12686 0.00001 -0.00002 0.00007 0.00005 2.12691 A30 2.02715 0.00000 0.00001 -0.00002 -0.00002 2.02713 D1 2.46417 0.00000 0.00426 -0.00697 -0.00272 2.46145 D2 -1.77316 0.00000 0.00415 -0.00669 -0.00254 -1.77570 D3 0.33784 0.00000 0.00406 -0.00662 -0.00255 0.33529 D4 -2.97118 -0.00001 0.03060 -0.05588 -0.02528 -2.99647 D5 -0.92533 0.00000 0.03049 -0.05560 -0.02511 -0.95044 D6 1.18567 -0.00001 0.03041 -0.05553 -0.02512 1.16056 D7 -0.64739 0.00000 0.00449 -0.00642 -0.00193 -0.64932 D8 1.39846 0.00000 0.00439 -0.00614 -0.00175 1.39671 D9 -2.77372 0.00000 0.00430 -0.00606 -0.00176 -2.77548 D10 -0.00008 0.00000 -0.00002 0.00004 0.00002 -0.00006 D11 3.14138 0.00000 -0.00003 0.00007 0.00004 3.14142 D12 3.14116 0.00000 0.00006 -0.00014 -0.00009 3.14107 D13 -0.00057 0.00000 0.00005 -0.00011 -0.00007 -0.00064 D14 3.11024 0.00000 -0.00028 -0.00050 -0.00077 3.10946 D15 -0.03149 0.00000 -0.00029 -0.00046 -0.00075 -0.03224 D16 1.51605 0.00000 -0.00101 0.00172 0.00071 1.51676 D17 -1.62532 0.00000 -0.00101 0.00166 0.00065 -1.62467 D18 3.06519 0.00000 -0.00188 0.00325 0.00136 3.06656 D19 -0.00105 0.00000 -0.00001 0.00005 0.00004 -0.00102 D20 3.14076 0.00000 -0.00001 -0.00001 -0.00002 3.14074 D21 1.54809 0.00000 -0.00089 0.00158 0.00069 1.54878 D22 3.14091 0.00000 0.00000 0.00001 0.00001 3.14092 D23 -0.00046 0.00000 0.00000 -0.00004 -0.00005 -0.00050 D24 -1.59313 0.00000 -0.00088 0.00154 0.00066 -1.59246 D25 1.14846 0.00000 0.00371 -0.00033 0.00338 1.15184 D26 -0.02414 0.00000 0.01036 -0.00799 0.00237 -0.02177 D27 -2.14426 0.00000 0.00426 -0.00280 0.00144 -2.14281 D28 -3.01083 0.00000 0.00382 -0.00048 0.00335 -3.00748 D29 2.09976 0.00000 0.01047 -0.00813 0.00234 2.10209 D30 -0.02036 0.00000 0.00437 -0.00295 0.00140 -0.01895 D31 -0.97091 0.00000 0.00379 -0.00057 0.00323 -0.96768 D32 -2.14350 0.00000 0.01043 -0.00822 0.00222 -2.14129 D33 2.01956 0.00001 0.00433 -0.00304 0.00129 2.02085 D34 -2.98795 0.00000 -0.00062 0.00249 0.00190 -2.98605 D35 0.15374 0.00000 -0.00067 0.00253 0.00190 0.15565 D36 -0.00012 0.00000 0.00002 -0.00008 -0.00004 -0.00016 D37 3.14158 0.00000 -0.00002 -0.00004 -0.00004 3.14153 D38 -3.14141 0.00000 0.00000 0.00022 0.00018 -3.14123 D39 0.00029 0.00000 -0.00004 0.00027 0.00018 0.00047 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.006057 0.001800 NO RMS Displacement 0.002260 0.001200 NO Predicted change in Energy=-4.767338D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.314315 -2.124319 -1.276733 2 1 0 -2.541079 -1.819320 -2.281249 3 1 0 -2.067680 -1.339680 -0.587115 4 6 0 -1.428147 0.945765 1.587479 5 1 0 -1.960082 0.451429 2.378190 6 1 0 -0.359068 0.848063 1.600169 7 6 0 -2.052482 1.634198 0.653890 8 1 0 -3.121565 1.731298 0.640997 9 1 0 -1.520776 2.129285 -0.136511 10 6 0 -1.532345 4.753234 3.530457 11 1 0 -0.545916 5.102617 3.772080 12 1 0 -1.588557 3.872614 2.919310 13 6 0 -2.609140 5.373443 3.961185 14 1 0 -2.552024 6.254544 4.572263 15 6 0 -2.339276 -3.389010 -0.916738 16 1 0 -2.586732 -4.172492 -1.608061 17 1 0 -3.596863 5.026989 3.721531 18 1 0 -2.112943 -3.697337 0.086639 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074011 0.000000 3 H 1.073340 1.823253 0.000000 4 C 4.291202 4.883786 3.218869 0.000000 5 H 4.485356 5.215768 3.465932 1.073567 0.000000 6 H 4.575436 5.190521 3.534089 1.073609 1.823700 7 C 4.233475 4.558570 3.222465 1.317317 2.093011 8 H 4.381223 4.635015 3.471287 2.092977 2.450500 9 H 4.474701 4.607863 3.540603 2.093189 3.054818 10 C 8.427412 8.831304 7.373234 4.275844 4.473947 11 H 8.991460 9.409393 7.926004 4.778100 5.057306 12 H 7.355046 7.768605 6.300206 3.219620 3.483583 13 C 9.150909 9.524098 8.126883 5.160771 5.210889 14 H 10.221184 10.590469 9.193803 6.193155 6.232214 15 C 1.315167 2.089628 2.093363 5.088372 5.074378 16 H 2.092607 2.447996 3.055580 6.144131 6.137063 17 H 8.818661 9.166242 7.838195 5.090570 5.041762 18 H 2.091344 3.052400 2.452455 4.927459 4.742028 6 7 8 9 10 6 H 0.000000 7 C 2.093109 0.000000 8 H 3.054751 1.073561 0.000000 9 H 2.450949 1.073572 1.823578 0.000000 10 C 4.511424 4.274759 4.472885 4.509091 0.000000 11 H 4.780517 4.901304 5.272897 5.006809 1.074008 12 H 3.521319 3.218363 3.482250 3.518784 1.073383 13 C 5.578197 5.022949 4.954942 5.338559 1.315171 14 H 6.547704 6.078716 6.019883 6.344588 2.092615 15 C 5.311199 5.270839 5.408887 5.632963 9.312616 16 H 6.360912 6.254558 6.340271 6.558515 10.353004 17 H 5.696219 4.827687 4.536208 5.252744 2.091336 18 H 5.101717 5.361967 5.549297 5.860885 9.143802 11 12 13 14 15 11 H 0.000000 12 H 1.824068 0.000000 13 C 2.089498 2.092744 0.000000 14 H 2.447794 3.055177 1.073787 0.000000 15 C 9.864527 8.246820 10.032325 11.098312 0.000000 16 H 10.915058 9.285321 11.051781 12.121084 1.073781 17 H 3.052303 2.451414 1.073807 1.822725 9.691445 18 H 9.668363 8.099578 9.876100 10.924904 1.073805 16 17 18 16 H 0.000000 17 H 10.679671 0.000000 18 H 1.822706 9.567043 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.5715726 0.4130279 0.4105612 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.8515174146 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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=5585361. SCF Done: E(RHF) = -232.805733916 A.U. after 8 cycles Convg = 0.3416D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000105980 -0.000081250 0.000013209 2 1 -0.000008390 -0.000020071 -0.000011888 3 1 -0.000154989 0.000099162 -0.000054245 4 6 0.000042062 -0.000021121 0.000032758 5 1 -0.000001022 0.000004231 0.000000017 6 1 -0.000005123 -0.000001169 0.000000258 7 6 0.000002591 0.000005840 0.000009886 8 1 0.000005690 -0.000002037 0.000000522 9 1 0.000005604 0.000001772 0.000004703 10 6 -0.000021411 0.000031641 -0.000020321 11 1 0.000015147 -0.000022485 -0.000006709 12 1 0.000004749 -0.000010341 0.000002199 13 6 -0.000014187 -0.000007760 0.000012014 14 1 -0.000001027 -0.000006772 0.000000906 15 6 0.000013898 0.000022299 0.000024173 16 1 0.000004017 0.000002896 0.000001956 17 1 0.000012116 0.000004732 -0.000002463 18 1 -0.000005704 0.000000434 -0.000006978 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154989 RMS 0.000034369 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000030268 RMS 0.000008381 Search for a local minimum. Step number 92 out of a maximum of 96 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 83 84 85 86 87 88 89 90 91 92 DE= -4.90D-07 DEPred=-4.77D-07 R= 1.03D+00 Trust test= 1.03D+00 RLast= 4.49D-02 DXMaxT set to 5.61D-01 ITU= 0 0 1 -1 0 0 1 -1 0 1 -1 1 1 1 1 0 1 1 1 1 ITU= 1 1 -1 1 1 0 1 -1 1 0 -1 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 1 ITU= 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 0 1 0 1 0 Eigenvalues --- 0.00000 0.00003 0.00019 0.00049 0.00200 Eigenvalues --- 0.00263 0.00427 0.00964 0.01653 0.02540 Eigenvalues --- 0.02568 0.02642 0.02907 0.03044 0.03154 Eigenvalues --- 0.03612 0.03991 0.04149 0.04959 0.06877 Eigenvalues --- 0.07455 0.07762 0.08521 0.09550 0.11678 Eigenvalues --- 0.13552 0.14353 0.16008 0.16262 0.17030 Eigenvalues --- 0.20412 0.22808 0.26889 0.36730 0.37081 Eigenvalues --- 0.37215 0.37240 0.37316 0.37469 0.37828 Eigenvalues --- 0.38234 0.39367 0.41866 0.47488 0.59538 Eigenvalues --- 0.73722 0.81847 0.91356 Eigenvalue 1 is 2.24D-06 Eigenvector: D4 D5 D6 D32 D29 1 0.56093 0.55911 0.55751 0.09166 0.09054 D26 D1 D2 D3 D7 1 0.08876 0.06988 0.06806 0.06646 0.06377 Eigenvalue 2 is 2.62D-05 Eigenvector: D29 D26 D32 D28 D25 1 0.44867 0.44636 0.44608 0.21926 0.21695 D31 D30 D27 D33 D7 1 0.21667 0.20927 0.20696 0.20667 0.12173 En-DIIS/RFO-DIIS IScMMF= 0 using points: 92 91 90 89 88 RFO step: Lambda=-3.24939818D-08. DidBck=F Rises=F RFO-DIIS coefs: 5.09786 -7.66093 1.91044 1.51407 0.13856 Iteration 1 RMS(Cart)= 0.00786559 RMS(Int)= 0.00018095 Iteration 2 RMS(Cart)= 0.00021288 RMS(Int)= 0.00014074 Iteration 3 RMS(Cart)= 0.00000019 RMS(Int)= 0.00014074 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02959 0.00001 0.00001 -0.00001 0.00000 2.02959 R2 2.02832 0.00000 -0.00001 0.00000 -0.00001 2.02831 R3 8.10920 0.00002 -0.00117 0.00019 -0.00098 8.10822 R4 2.48531 -0.00002 -0.00003 0.00004 0.00000 2.48531 R5 2.02875 0.00000 -0.00001 0.00001 0.00000 2.02875 R6 2.02883 0.00000 -0.00002 0.00001 -0.00001 2.02882 R7 2.48937 -0.00001 -0.00002 0.00002 0.00001 2.48938 R8 2.02874 -0.00001 -0.00001 0.00001 0.00000 2.02874 R9 2.02876 0.00000 -0.00001 0.00002 0.00001 2.02876 R10 8.07812 -0.00002 -0.00102 0.00056 -0.00046 8.07767 R11 2.02958 0.00001 0.00000 0.00000 0.00000 2.02958 R12 2.02840 0.00001 0.00004 -0.00002 0.00002 2.02842 R13 2.48531 0.00000 0.00005 -0.00007 -0.00001 2.48530 R14 2.02916 -0.00001 -0.00001 0.00000 -0.00001 2.02915 R15 2.02920 -0.00001 -0.00008 0.00006 -0.00003 2.02918 R16 2.02915 0.00000 -0.00001 0.00002 0.00000 2.02916 R17 2.02920 -0.00001 -0.00004 0.00004 0.00000 2.02920 A1 2.02845 0.00003 0.00066 -0.00053 0.00041 2.02886 A2 2.05410 0.00003 -0.00326 0.00229 -0.00124 2.05286 A3 2.12362 0.00000 -0.00013 -0.00001 -0.00013 2.12349 A4 0.03752 0.00000 -0.00451 0.00221 -0.00260 0.03493 A5 2.13112 -0.00003 -0.00052 0.00053 -0.00028 2.13084 A6 2.10505 -0.00003 0.00346 -0.00230 0.00144 2.10649 A7 1.63068 0.00000 -0.00102 0.00146 0.00043 1.63111 A8 1.71977 0.00000 -0.00059 -0.00085 -0.00144 1.71832 A9 1.37248 0.00000 0.00152 -0.00056 0.00096 1.37344 A10 2.02950 0.00000 0.00006 0.00002 0.00005 2.02954 A11 2.12679 0.00000 0.00000 -0.00002 0.00000 2.12679 A12 2.12690 0.00000 -0.00006 0.00000 -0.00005 2.12685 A13 2.12674 0.00000 0.00000 0.00002 0.00002 2.12676 A14 2.12709 0.00000 0.00002 -0.00009 -0.00006 2.12703 A15 1.41693 0.00000 -0.00243 0.00080 -0.00162 1.41531 A16 2.02935 0.00000 -0.00002 0.00007 0.00004 2.02939 A17 1.63410 0.00000 0.00152 0.00071 0.00222 1.63632 A18 1.66964 0.00000 0.00091 -0.00143 -0.00052 1.66912 A19 2.09497 -0.00002 -0.00306 -0.00042 -0.00370 2.09127 A20 0.15432 0.00000 -0.00648 0.00139 -0.00551 0.14881 A21 2.05426 0.00000 0.00366 0.00020 0.00408 2.05834 A22 2.02983 -0.00002 0.00005 -0.00013 0.00016 2.02998 A23 2.12339 0.00002 0.00034 -0.00007 0.00031 2.12370 A24 2.12997 0.00000 -0.00039 0.00019 -0.00046 2.12951 A25 2.12915 0.00000 0.00010 -0.00004 0.00006 2.12921 A26 2.12689 0.00000 -0.00011 0.00003 -0.00009 2.12680 A27 2.02715 0.00000 0.00001 0.00001 0.00002 2.02718 A28 2.12915 0.00000 -0.00001 -0.00001 -0.00001 2.12913 A29 2.12691 0.00000 0.00006 -0.00001 0.00004 2.12695 A30 2.02713 0.00000 -0.00005 0.00002 -0.00003 2.02711 D1 2.46145 0.00000 0.00347 -0.00676 -0.00338 2.45807 D2 -1.77570 0.00000 0.00318 -0.00658 -0.00346 -1.77916 D3 0.33529 0.00000 0.00331 -0.00649 -0.00325 0.33204 D4 -2.99647 0.00000 0.04581 -0.05449 -0.00870 -3.00517 D5 -0.95044 0.00000 0.04552 -0.05430 -0.00878 -0.95921 D6 1.16056 -0.00001 0.04565 -0.05421 -0.00857 1.15198 D7 -0.64932 0.00000 0.00021 -0.00630 -0.00602 -0.65534 D8 1.39671 0.00000 -0.00008 -0.00611 -0.00609 1.39062 D9 -2.77548 0.00000 0.00005 -0.00602 -0.00589 -2.78137 D10 -0.00006 0.00000 0.00005 0.00001 -0.00004 -0.00010 D11 3.14142 0.00000 0.00011 -0.00003 -0.00002 3.14140 D12 3.14107 0.00000 0.00007 -0.00006 0.00041 3.14148 D13 -0.00064 0.00000 0.00013 -0.00010 0.00044 -0.00020 D14 3.10946 0.00000 0.00341 -0.00043 0.00268 3.11215 D15 -0.03224 0.00000 0.00347 -0.00047 0.00271 -0.02953 D16 1.51676 0.00000 -0.00023 0.00135 0.00112 1.51788 D17 -1.62467 0.00000 -0.00037 0.00150 0.00114 -1.62353 D18 3.06656 0.00000 0.00006 0.00269 0.00275 3.06931 D19 -0.00102 0.00000 0.00005 -0.00005 0.00000 -0.00102 D20 3.14074 0.00000 -0.00009 0.00010 0.00002 3.14075 D21 1.54878 0.00000 0.00034 0.00129 0.00163 1.55041 D22 3.14092 0.00000 0.00000 -0.00001 0.00000 3.14092 D23 -0.00050 0.00000 -0.00014 0.00015 0.00001 -0.00049 D24 -1.59246 0.00000 0.00029 0.00133 0.00163 -1.59084 D25 1.15184 0.00000 -0.01018 -0.00062 -0.01077 1.14108 D26 -0.02177 0.00000 -0.01336 -0.00735 -0.02066 -0.04243 D27 -2.14281 0.00001 -0.00294 -0.00266 -0.00568 -2.14849 D28 -3.00748 0.00000 -0.01034 -0.00072 -0.01103 -3.01851 D29 2.10209 0.00000 -0.01351 -0.00745 -0.02093 2.08117 D30 -0.01895 0.00001 -0.00310 -0.00276 -0.00594 -0.02489 D31 -0.96768 0.00000 -0.01006 -0.00072 -0.01073 -0.97841 D32 -2.14129 0.00000 -0.01323 -0.00745 -0.02063 -2.16192 D33 2.02085 0.00001 -0.00282 -0.00276 -0.00564 2.01521 D34 -2.98605 0.00000 -0.00695 0.00200 -0.00471 -2.99076 D35 0.15565 -0.00001 -0.00713 0.00221 -0.00468 0.15097 D36 -0.00016 0.00000 0.00015 -0.00011 0.00011 -0.00005 D37 3.14153 0.00000 -0.00003 0.00011 0.00015 -3.14150 D38 -3.14123 0.00000 -0.00032 0.00013 -0.00049 3.14146 D39 0.00047 -0.00001 -0.00050 0.00034 -0.00046 0.00001 Item Value Threshold Converged? Maximum Force 0.000030 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.032607 0.001800 NO RMS Displacement 0.008074 0.001200 NO Predicted change in Energy=-5.054856D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.313877 -2.125936 -1.276116 2 1 0 -2.542809 -1.820195 -2.279915 3 1 0 -2.071099 -1.341634 -0.584759 4 6 0 -1.435412 0.946139 1.587558 5 1 0 -1.967517 0.451748 2.378120 6 1 0 -0.366317 0.848694 1.600588 7 6 0 -2.059564 1.634373 0.653693 8 1 0 -3.128662 1.731258 0.640395 9 1 0 -1.527622 2.129480 -0.136542 10 6 0 -1.531892 4.750720 3.531442 11 1 0 -0.542575 5.088917 3.777131 12 1 0 -1.595693 3.872975 2.916895 13 6 0 -2.603629 5.379900 3.961750 14 1 0 -2.539488 6.257875 4.576608 15 6 0 -2.331364 -3.391537 -0.918882 16 1 0 -2.574572 -4.174915 -1.611831 17 1 0 -3.594042 5.044244 3.717928 18 1 0 -2.102854 -3.700784 0.083720 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074011 0.000000 3 H 1.073334 1.823482 0.000000 4 C 4.290684 4.882241 3.218223 0.000000 5 H 4.485294 5.214401 3.464910 1.073567 0.000000 6 H 4.573492 5.188293 3.532641 1.073605 1.823722 7 C 4.234237 4.557809 3.223431 1.317321 2.093017 8 H 4.383473 4.635111 3.473054 2.092995 2.450529 9 H 4.474974 4.607015 3.541878 2.093160 3.054802 10 C 8.426892 8.830105 7.372288 4.273504 4.472257 11 H 8.984815 9.403434 7.919245 4.770115 5.048863 12 H 7.354186 7.766340 6.299185 3.218571 3.483292 13 C 9.157334 9.529084 8.132241 5.163309 5.215285 14 H 10.227099 10.595618 9.198457 6.194186 6.234709 15 C 1.315169 2.089554 2.093199 5.089244 5.076756 16 H 2.092602 2.447866 3.055461 6.144833 6.139563 17 H 8.831239 9.176041 7.849325 5.098297 5.052889 18 H 2.091371 3.052367 2.452236 4.929594 4.746168 6 7 8 9 10 6 H 0.000000 7 C 2.093080 0.000000 8 H 3.054741 1.073562 0.000000 9 H 2.450849 1.073576 1.823607 0.000000 10 C 4.506947 4.274517 4.474928 4.508328 0.000000 11 H 4.769475 4.898060 5.272649 5.004540 1.074005 12 H 3.519986 3.216923 3.481292 3.516800 1.073394 13 C 5.577856 5.026750 4.961819 5.340320 1.315163 14 H 6.545120 6.082463 6.027533 6.346754 2.092638 15 C 5.309303 5.273200 5.413877 5.633799 9.313479 16 H 6.358669 6.256649 6.345267 6.558809 10.354101 17 H 5.701226 4.834396 4.545730 5.255747 2.091267 18 H 5.100411 5.365691 5.556011 5.862712 9.145529 11 12 13 14 15 11 H 0.000000 12 H 1.824165 0.000000 13 C 2.089665 2.092482 0.000000 14 H 2.448119 3.055019 1.073780 0.000000 15 C 9.857505 8.247881 10.041554 11.106524 0.000000 16 H 10.908185 9.286339 11.061651 12.130173 1.073783 17 H 3.052368 2.450903 1.073793 1.822722 9.708593 18 H 9.660983 8.102217 9.886795 10.933964 1.073807 16 17 18 16 H 0.000000 17 H 10.697595 0.000000 18 H 1.822694 9.586795 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6378801 0.4127425 0.4101404 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.8391770040 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805734102 A.U. after 8 cycles Convg = 0.9190D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000143122 -0.000133393 0.000034512 2 1 -0.000006890 0.000011174 0.000004626 3 1 -0.000177438 0.000136785 -0.000085759 4 6 0.000032018 -0.000019193 0.000025649 5 1 0.000001555 0.000005517 0.000001776 6 1 -0.000003043 -0.000003958 0.000004831 7 6 0.000010487 0.000002777 0.000008935 8 1 0.000006204 -0.000002826 -0.000000161 9 1 -0.000001508 0.000001662 0.000003812 10 6 -0.000073915 -0.000038738 -0.000016601 11 1 0.000002386 -0.000009571 -0.000011436 12 1 0.000062669 0.000000811 -0.000009878 13 6 0.000008194 0.000030636 0.000030706 14 1 -0.000002636 0.000004708 -0.000003674 15 6 0.000000347 0.000004505 0.000015176 16 1 -0.000004885 0.000001722 0.000005091 17 1 0.000001612 0.000003407 0.000001387 18 1 0.000001721 0.000003974 -0.000008991 ------------------------------------------------------------------- Cartesian Forces: Max 0.000177438 RMS 0.000045849 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000044413 RMS 0.000009669 Search for a local minimum. Step number 93 out of a maximum of 96 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 83 84 85 86 87 88 89 90 91 92 93 DE= -1.86D-07 DEPred=-5.05D-08 R= 3.68D+00 Trust test= 3.68D+00 RLast= 4.76D-02 DXMaxT set to 5.61D-01 ITU= 0 0 0 1 -1 0 0 1 -1 0 1 -1 1 1 1 1 0 1 1 1 ITU= 1 1 1 -1 1 1 0 1 -1 1 0 -1 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 1 ITU= 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 0 1 0 1 Eigenvalues --- 0.00000 0.00003 0.00018 0.00046 0.00149 Eigenvalues --- 0.00217 0.00275 0.00916 0.01807 0.02522 Eigenvalues --- 0.02550 0.02636 0.02899 0.03035 0.03151 Eigenvalues --- 0.03634 0.04015 0.04215 0.04985 0.06797 Eigenvalues --- 0.07714 0.07965 0.08418 0.10360 0.11139 Eigenvalues --- 0.13497 0.14695 0.16008 0.16392 0.17262 Eigenvalues --- 0.19854 0.22512 0.26449 0.36730 0.37126 Eigenvalues --- 0.37232 0.37268 0.37313 0.37432 0.37818 Eigenvalues --- 0.38237 0.39350 0.41473 0.47409 0.59590 Eigenvalues --- 0.73709 0.81928 0.90858 Eigenvalue 1 is 8.64D-07 Eigenvector: D4 D5 D6 D32 D29 1 0.56394 0.56187 0.56044 0.07780 0.07707 D26 D1 D2 D7 D3 1 0.07500 0.06989 0.06781 0.06690 0.06638 Eigenvalue 2 is 2.88D-05 Eigenvector: D29 D26 D32 D28 D30 1 0.45031 0.44832 0.44814 0.21876 0.21677 D25 D31 D27 D33 D7 1 0.21676 0.21659 0.21477 0.21460 0.11955 En-DIIS/RFO-DIIS IScMMF= 0 using points: 93 92 91 90 89 RFO step: Lambda=-3.42355780D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.43447 4.51839 -7.94840 2.20239 1.79315 Iteration 1 RMS(Cart)= 0.00292874 RMS(Int)= 0.00015272 Iteration 2 RMS(Cart)= 0.00018013 RMS(Int)= 0.00013684 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00013684 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02959 0.00000 0.00001 -0.00001 0.00000 2.02959 R2 2.02831 0.00000 0.00001 -0.00002 -0.00001 2.02830 R3 8.10822 0.00001 -0.00052 0.00011 -0.00041 8.10781 R4 2.48531 -0.00001 -0.00004 0.00005 0.00001 2.48532 R5 2.02875 0.00000 -0.00001 0.00001 0.00000 2.02875 R6 2.02882 0.00000 -0.00002 0.00001 -0.00001 2.02881 R7 2.48938 -0.00001 -0.00003 0.00004 0.00001 2.48938 R8 2.02874 -0.00001 -0.00002 0.00002 0.00000 2.02874 R9 2.02876 0.00000 -0.00002 0.00003 0.00001 2.02877 R10 8.07767 -0.00001 -0.00096 0.00009 -0.00087 8.07679 R11 2.02958 0.00000 0.00001 -0.00001 0.00000 2.02957 R12 2.02842 0.00000 0.00002 0.00000 0.00002 2.02844 R13 2.48530 0.00002 0.00007 -0.00009 -0.00002 2.48528 R14 2.02915 0.00000 0.00000 -0.00001 -0.00001 2.02914 R15 2.02918 0.00000 -0.00006 0.00005 -0.00002 2.02916 R16 2.02916 0.00000 -0.00002 0.00002 0.00000 2.02916 R17 2.02920 -0.00001 -0.00005 0.00006 0.00001 2.02921 A1 2.02886 -0.00001 0.00052 -0.00035 0.00038 2.02924 A2 2.05286 0.00000 -0.00327 0.00190 -0.00158 2.05127 A3 2.12349 0.00002 0.00001 -0.00012 -0.00011 2.12337 A4 0.03493 0.00001 -0.00326 0.00147 -0.00210 0.03283 A5 2.13084 -0.00001 -0.00053 0.00047 -0.00027 2.13057 A6 2.10649 -0.00002 0.00330 -0.00177 0.00173 2.10822 A7 1.63111 0.00001 -0.00185 0.00120 -0.00066 1.63045 A8 1.71832 0.00000 0.00077 -0.00059 0.00018 1.71850 A9 1.37344 -0.00001 0.00104 -0.00057 0.00047 1.37391 A10 2.02954 0.00000 0.00001 0.00006 0.00004 2.02958 A11 2.12679 0.00000 0.00002 -0.00004 -0.00001 2.12679 A12 2.12685 0.00000 -0.00003 -0.00002 -0.00003 2.12682 A13 2.12676 0.00000 -0.00002 0.00004 0.00003 2.12680 A14 2.12703 0.00000 0.00005 -0.00012 -0.00006 2.12697 A15 1.41531 0.00000 -0.00146 0.00004 -0.00142 1.41389 A16 2.02939 0.00000 -0.00003 0.00008 0.00003 2.02942 A17 1.63632 0.00000 -0.00027 0.00125 0.00098 1.63730 A18 1.66912 0.00000 0.00169 -0.00116 0.00052 1.66964 A19 2.09127 -0.00002 -0.00022 -0.00126 -0.00173 2.08955 A20 0.14881 0.00000 -0.00328 -0.00042 -0.00419 0.14462 A21 2.05834 0.00004 0.00078 0.00104 0.00205 2.06039 A22 2.02998 -0.00003 0.00006 -0.00034 -0.00003 2.02995 A23 2.12370 -0.00002 0.00006 0.00018 0.00027 2.12397 A24 2.12951 0.00004 -0.00013 0.00016 -0.00024 2.12926 A25 2.12921 0.00000 0.00005 0.00001 0.00006 2.12927 A26 2.12680 0.00000 -0.00004 -0.00004 -0.00008 2.12672 A27 2.02718 0.00000 -0.00001 0.00002 0.00002 2.02719 A28 2.12913 0.00000 0.00003 -0.00004 -0.00001 2.12912 A29 2.12695 0.00000 0.00000 0.00004 0.00004 2.12699 A30 2.02711 0.00000 -0.00003 0.00000 -0.00003 2.02708 D1 2.45807 0.00000 0.00837 -0.00719 0.00110 2.45917 D2 -1.77916 -0.00001 0.00805 -0.00697 0.00103 -1.77813 D3 0.33204 -0.00001 0.00800 -0.00694 0.00100 0.33304 D4 -3.00517 0.00000 0.07850 -0.05598 0.02250 -2.98267 D5 -0.95921 -0.00001 0.07818 -0.05576 0.02243 -0.93679 D6 1.15198 -0.00001 0.07813 -0.05573 0.02240 1.17438 D7 -0.65534 0.00000 0.00706 -0.00732 -0.00021 -0.65554 D8 1.39062 0.00000 0.00673 -0.00710 -0.00028 1.39034 D9 -2.78137 0.00000 0.00669 -0.00707 -0.00031 -2.78168 D10 -0.00010 0.00000 0.00008 0.00001 0.00000 -0.00011 D11 3.14140 0.00000 0.00012 -0.00001 0.00002 3.14142 D12 3.14148 0.00000 -0.00018 0.00001 0.00018 -3.14152 D13 -0.00020 0.00000 -0.00014 0.00000 0.00021 0.00001 D14 3.11215 -0.00001 0.00141 0.00018 0.00134 3.11349 D15 -0.02953 -0.00001 0.00145 0.00016 0.00136 -0.02817 D16 1.51788 0.00000 -0.00154 0.00104 -0.00050 1.51738 D17 -1.62353 0.00000 -0.00169 0.00122 -0.00047 -1.62401 D18 3.06931 0.00000 -0.00278 0.00256 -0.00022 3.06908 D19 -0.00102 0.00000 0.00004 -0.00004 -0.00001 -0.00102 D20 3.14075 0.00000 -0.00011 0.00013 0.00002 3.14078 D21 1.55041 0.00000 -0.00120 0.00147 0.00027 1.55068 D22 3.14092 0.00000 0.00000 0.00000 0.00000 3.14092 D23 -0.00049 0.00000 -0.00015 0.00018 0.00003 -0.00046 D24 -1.59084 0.00000 -0.00123 0.00151 0.00028 -1.59056 D25 1.14108 0.00000 -0.00151 -0.00088 -0.00234 1.13873 D26 -0.04243 0.00000 0.00522 -0.00624 -0.00098 -0.04341 D27 -2.14849 0.00000 0.00331 -0.00107 0.00215 -2.14634 D28 -3.01851 0.00000 -0.00144 -0.00102 -0.00243 -3.02094 D29 2.08117 0.00000 0.00529 -0.00638 -0.00106 2.08010 D30 -0.02489 0.00000 0.00338 -0.00122 0.00206 -0.02283 D31 -0.97841 0.00000 -0.00135 -0.00090 -0.00219 -0.98060 D32 -2.16192 0.00000 0.00539 -0.00626 -0.00083 -2.16275 D33 2.01521 0.00000 0.00347 -0.00110 0.00230 2.01751 D34 -2.99076 0.00001 -0.00478 0.00020 -0.00432 -2.99508 D35 0.15097 0.00000 -0.00500 0.00044 -0.00430 0.14667 D36 -0.00005 0.00000 0.00013 -0.00012 0.00009 0.00004 D37 -3.14150 0.00000 -0.00009 0.00011 0.00011 -3.14139 D38 3.14146 0.00000 -0.00012 0.00014 -0.00032 3.14114 D39 0.00001 0.00000 -0.00034 0.00038 -0.00030 -0.00029 Item Value Threshold Converged? Maximum Force 0.000044 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.012018 0.001800 NO RMS Displacement 0.003108 0.001200 NO Predicted change in Energy=-5.626685D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312940 -2.127054 -1.274515 2 1 0 -2.540005 -1.820965 -2.278631 3 1 0 -2.071528 -1.343265 -0.582108 4 6 0 -1.436908 0.948372 1.585982 5 1 0 -1.969651 0.454315 2.376323 6 1 0 -0.367808 0.851183 1.600040 7 6 0 -2.060334 1.635955 0.651150 8 1 0 -3.129438 1.732625 0.636771 9 1 0 -1.527704 2.130697 -0.138856 10 6 0 -1.532260 4.750054 3.530572 11 1 0 -0.542041 5.084829 3.777300 12 1 0 -1.598374 3.875074 2.912317 13 6 0 -2.602520 5.379472 3.964163 14 1 0 -2.536392 6.254514 4.582967 15 6 0 -2.330789 -3.392850 -0.917977 16 1 0 -2.572434 -4.175920 -1.611821 17 1 0 -3.593679 5.046892 3.719202 18 1 0 -2.104185 -3.702605 0.084904 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074010 0.000000 3 H 1.073328 1.823694 0.000000 4 C 4.290469 4.880706 3.217912 0.000000 5 H 4.484409 5.212561 3.463233 1.073567 0.000000 6 H 4.573456 5.186801 3.532709 1.073601 1.823738 7 C 4.234646 4.556753 3.224407 1.317324 2.093016 8 H 4.383697 4.634113 3.473605 2.093015 2.450555 9 H 4.476020 4.606411 3.544097 2.093132 3.054782 10 C 8.425730 8.828401 7.371124 4.271218 4.469560 11 H 8.981546 9.399796 7.916069 4.765809 5.044053 12 H 7.352939 7.763857 6.298090 3.217269 3.482345 13 C 9.158358 9.530093 8.133001 5.162271 5.213341 14 H 10.227937 10.596929 9.198931 6.192408 6.231595 15 C 1.315172 2.089491 2.093042 5.090683 5.077747 16 H 2.092598 2.447754 3.055349 6.146035 6.140661 17 H 8.834195 9.178872 7.851899 5.099035 5.052975 18 H 2.091401 3.052344 2.452032 4.932553 4.748545 6 7 8 9 10 6 H 0.000000 7 C 2.093061 0.000000 8 H 3.054739 1.073562 0.000000 9 H 2.450769 1.073580 1.823625 0.000000 10 C 4.503787 4.274055 4.475482 4.508408 0.000000 11 H 4.763883 4.896199 5.272080 5.003469 1.074003 12 H 3.518563 3.215578 3.480281 3.515324 1.073405 13 C 5.575699 5.028314 4.964743 5.342708 1.315153 14 H 6.541911 6.084152 6.030891 6.349719 2.092658 15 C 5.310887 5.274863 5.415309 5.635738 9.313115 16 H 6.359890 6.257889 6.346442 6.560069 10.353703 17 H 5.700971 4.837208 4.549865 5.258998 2.091206 18 H 5.103687 5.368685 5.558545 5.865987 9.145882 11 12 13 14 15 11 H 0.000000 12 H 1.824155 0.000000 13 C 2.089811 2.092343 0.000000 14 H 2.448408 3.054944 1.073774 0.000000 15 C 9.854760 8.248049 10.043045 11.107398 0.000000 16 H 10.905348 9.286287 11.063364 12.131391 1.073784 17 H 3.052427 2.450604 1.073783 1.822717 9.712238 18 H 9.658834 8.103785 9.888433 10.934514 1.073810 16 17 18 16 H 0.000000 17 H 10.701543 0.000000 18 H 1.822680 9.590642 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.6422707 0.4126974 0.4101209 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.8397494871 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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=5585361. SCF Done: E(RHF) = -232.805733559 A.U. after 8 cycles Convg = 0.5849D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000159889 -0.000182165 0.000061868 2 1 -0.000001916 0.000039637 0.000019036 3 1 -0.000189358 0.000172745 -0.000118745 4 6 0.000021650 -0.000018292 0.000020636 5 1 0.000004277 0.000006744 0.000004549 6 1 -0.000000762 -0.000006963 0.000007797 7 6 0.000019461 0.000000319 0.000005697 8 1 0.000006635 -0.000003681 0.000000281 9 1 -0.000007579 0.000001915 0.000002381 10 6 -0.000087206 -0.000095163 -0.000024088 11 1 -0.000009369 0.000010230 -0.000007564 12 1 0.000084501 0.000008551 -0.000012746 13 6 0.000019864 0.000054027 0.000042108 14 1 -0.000001825 0.000012595 -0.000005667 15 6 -0.000008819 -0.000012617 0.000005976 16 1 -0.000009039 0.000000210 0.000006452 17 1 -0.000006588 0.000003273 0.000003530 18 1 0.000006184 0.000008635 -0.000011501 ------------------------------------------------------------------- Cartesian Forces: Max 0.000189358 RMS 0.000057272 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000068735 RMS 0.000015232 Search for a local minimum. Step number 94 out of a maximum of 96 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 83 84 85 86 87 88 89 90 91 92 93 94 DE= 5.43D-07 DEPred=-5.63D-07 R=-9.64D-01 Trust test=-9.64D-01 RLast= 4.04D-02 DXMaxT set to 2.81D-01 ITU= -1 0 0 0 1 -1 0 0 1 -1 0 1 -1 1 1 1 1 0 1 1 ITU= 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 0 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 1 ITU= 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 0 1 0 Eigenvalues --- 0.00000 0.00003 0.00017 0.00039 0.00136 Eigenvalues --- 0.00212 0.00268 0.00917 0.01818 0.02525 Eigenvalues --- 0.02551 0.02629 0.02902 0.03024 0.03145 Eigenvalues --- 0.03626 0.04006 0.04233 0.05059 0.06800 Eigenvalues --- 0.07693 0.08058 0.08455 0.09909 0.10758 Eigenvalues --- 0.13433 0.14221 0.16003 0.16310 0.17449 Eigenvalues --- 0.20206 0.23197 0.26452 0.36730 0.37140 Eigenvalues --- 0.37232 0.37270 0.37314 0.37476 0.37809 Eigenvalues --- 0.38258 0.39348 0.41436 0.47446 0.59605 Eigenvalues --- 0.73639 0.82259 0.90584 Eigenvalue 1 is 4.22D-07 Eigenvector: D4 D5 D6 D32 D29 1 0.56317 0.56084 0.55927 0.08093 0.07971 D26 D1 D2 D3 D7 1 0.07781 0.07253 0.07020 0.06863 0.06473 Eigenvalue 2 is 2.89D-05 Eigenvector: D29 D26 D32 D28 D25 1 0.44713 0.44486 0.44421 0.22767 0.22540 D31 D30 D27 D33 D7 1 0.22475 0.21323 0.21096 0.21032 0.12415 En-DIIS/RFO-DIIS IScMMF= 0 using points: 94 93 92 91 90 RFO step: Lambda=-6.37476784D-08. DidBck=F Rises=F RFO-DIIS coefs: 6.16859 -10.08016 4.93682 -0.69668 0.67142 Iteration 1 RMS(Cart)= 0.01006672 RMS(Int)= 0.00127995 Iteration 2 RMS(Cart)= 0.00010919 RMS(Int)= 0.00006623 Iteration 3 RMS(Cart)= 0.00000038 RMS(Int)= 0.00006623 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02959 -0.00001 -0.00001 0.00001 0.00000 2.02958 R2 2.02830 0.00001 0.00001 -0.00001 0.00000 2.02829 R3 8.10781 0.00001 0.00165 0.00099 0.00265 8.11046 R4 2.48532 0.00000 -0.00001 0.00002 0.00001 2.48532 R5 2.02875 0.00000 0.00000 0.00000 -0.00001 2.02874 R6 2.02881 0.00000 0.00000 -0.00001 -0.00001 2.02880 R7 2.48938 -0.00002 -0.00002 0.00000 -0.00003 2.48936 R8 2.02874 -0.00001 -0.00001 -0.00001 -0.00002 2.02872 R9 2.02877 0.00000 0.00000 0.00000 0.00000 2.02877 R10 8.07679 -0.00001 -0.00079 0.00121 0.00043 8.07722 R11 2.02957 -0.00001 0.00001 0.00000 0.00001 2.02958 R12 2.02844 0.00000 -0.00001 0.00001 0.00000 2.02844 R13 2.48528 0.00004 -0.00001 0.00005 0.00003 2.48531 R14 2.02914 0.00001 0.00000 0.00000 0.00001 2.02914 R15 2.02916 0.00000 0.00003 -0.00004 -0.00001 2.02914 R16 2.02916 0.00000 0.00000 0.00000 0.00000 2.02915 R17 2.02921 -0.00001 0.00001 -0.00002 -0.00001 2.02919 A1 2.02924 -0.00004 -0.00021 0.00002 -0.00009 2.02916 A2 2.05127 -0.00002 -0.00323 0.00261 -0.00072 2.05055 A3 2.12337 0.00002 0.00010 -0.00010 0.00001 2.12338 A4 0.03283 0.00002 0.00014 0.00239 0.00260 0.03542 A5 2.13057 0.00001 0.00011 0.00008 0.00007 2.13064 A6 2.10822 0.00000 0.00299 -0.00252 0.00059 2.10881 A7 1.63045 0.00001 -0.00321 0.00245 -0.00076 1.62969 A8 1.71850 0.00000 0.00477 -0.00219 0.00258 1.72108 A9 1.37391 -0.00001 -0.00141 -0.00037 -0.00178 1.37213 A10 2.02958 -0.00001 -0.00002 0.00004 0.00002 2.02960 A11 2.12679 0.00000 -0.00004 0.00006 0.00003 2.12682 A12 2.12682 0.00000 0.00006 -0.00011 -0.00005 2.12677 A13 2.12680 0.00000 0.00003 -0.00003 0.00000 2.12679 A14 2.12697 0.00001 -0.00001 0.00000 0.00000 2.12697 A15 1.41389 0.00000 -0.00041 0.00007 -0.00034 1.41356 A16 2.02942 0.00000 -0.00002 0.00003 0.00001 2.02942 A17 1.63730 0.00000 -0.00334 0.00279 -0.00055 1.63675 A18 1.66964 0.00000 0.00382 -0.00297 0.00084 1.67048 A19 2.08955 -0.00002 0.00421 -0.00116 0.00286 2.09241 A20 0.14462 0.00001 0.00091 0.00208 0.00285 0.14747 A21 2.06039 0.00006 -0.00402 0.00072 -0.00306 2.05733 A22 2.02995 -0.00002 -0.00017 -0.00024 -0.00019 2.02976 A23 2.12397 -0.00005 -0.00014 0.00009 -0.00003 2.12394 A24 2.12926 0.00007 0.00031 0.00015 0.00022 2.12948 A25 2.12927 0.00000 -0.00001 0.00001 0.00000 2.12927 A26 2.12672 0.00001 0.00006 -0.00005 0.00000 2.12672 A27 2.02719 -0.00001 -0.00005 0.00004 -0.00001 2.02719 A28 2.12912 0.00001 0.00003 -0.00002 0.00000 2.12912 A29 2.12699 -0.00001 -0.00001 0.00001 0.00000 2.12699 A30 2.02708 0.00000 -0.00001 0.00001 0.00000 2.02707 D1 2.45917 -0.00001 0.01198 -0.01193 0.00004 2.45922 D2 -1.77813 -0.00001 0.01201 -0.01172 0.00028 -1.77784 D3 0.33304 -0.00001 0.01130 -0.01153 -0.00023 0.33281 D4 -2.98267 0.00000 0.14084 -0.05246 0.08838 -2.89429 D5 -0.93679 -0.00001 0.14087 -0.05224 0.08862 -0.84816 D6 1.17438 -0.00001 0.14017 -0.05206 0.08811 1.26249 D7 -0.65554 0.00001 0.01660 -0.01188 0.00473 -0.65082 D8 1.39034 0.00000 0.01663 -0.01167 0.00497 1.39531 D9 -2.78168 0.00000 0.01593 -0.01148 0.00445 -2.77722 D10 -0.00011 0.00000 0.00023 -0.00014 0.00008 -0.00003 D11 3.14142 0.00000 0.00024 -0.00015 0.00008 3.14151 D12 -3.14152 0.00000 -0.00114 0.00082 -0.00029 3.14137 D13 0.00001 0.00000 -0.00113 0.00081 -0.00029 -0.00028 D14 3.11349 -0.00002 -0.00463 -0.00016 -0.00481 3.10867 D15 -0.02817 -0.00002 -0.00461 -0.00016 -0.00481 -0.03298 D16 1.51738 0.00000 -0.00478 0.00276 -0.00202 1.51536 D17 -1.62401 0.00000 -0.00473 0.00264 -0.00209 -1.62610 D18 3.06908 0.00000 -0.00901 0.00613 -0.00288 3.06620 D19 -0.00102 0.00000 -0.00004 0.00007 0.00003 -0.00099 D20 3.14078 0.00000 0.00000 -0.00005 -0.00004 3.14073 D21 1.55068 0.00000 -0.00427 0.00344 -0.00083 1.54985 D22 3.14092 0.00000 0.00003 -0.00005 -0.00002 3.14090 D23 -0.00046 0.00000 0.00007 -0.00017 -0.00010 -0.00056 D24 -1.59056 0.00000 -0.00420 0.00331 -0.00089 -1.59145 D25 1.13873 0.00001 0.01854 -0.00122 0.01731 1.15604 D26 -0.04341 0.00001 0.04605 -0.01539 0.03068 -0.01273 D27 -2.14634 0.00000 0.01961 -0.00395 0.01563 -2.13072 D28 -3.02094 0.00001 0.01905 -0.00165 0.01739 -3.00354 D29 2.08010 0.00000 0.04655 -0.01582 0.03076 2.11087 D30 -0.02283 -0.00001 0.02012 -0.00439 0.01571 -0.00712 D31 -0.98060 0.00000 0.01902 -0.00160 0.01742 -0.96318 D32 -2.16275 0.00000 0.04653 -0.01576 0.03080 -2.13195 D33 2.01751 -0.00001 0.02010 -0.00433 0.01574 2.03325 D34 -2.99508 0.00001 -0.00158 0.00301 0.00158 -2.99350 D35 0.14667 0.00001 -0.00162 0.00295 0.00148 0.14815 D36 0.00004 0.00000 -0.00001 0.00011 0.00011 0.00015 D37 -3.14139 0.00000 -0.00005 0.00005 0.00001 -3.14138 D38 3.14114 0.00000 0.00029 -0.00012 0.00001 3.14115 D39 -0.00029 0.00000 0.00025 -0.00018 -0.00009 -0.00038 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.042896 0.001800 NO RMS Displacement 0.010075 0.001200 NO Predicted change in Energy=-1.657162D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312358 -2.126237 -1.273442 2 1 0 -2.536939 -1.819797 -2.278008 3 1 0 -2.065608 -1.343258 -0.582003 4 6 0 -1.431602 0.950637 1.586149 5 1 0 -1.967093 0.458283 2.375689 6 1 0 -0.362627 0.852671 1.603562 7 6 0 -2.051658 1.637111 0.648284 8 1 0 -3.120629 1.734563 0.630500 9 1 0 -1.516250 2.130174 -0.140891 10 6 0 -1.532480 4.754033 3.526604 11 1 0 -0.545085 5.101803 3.766604 12 1 0 -1.591091 3.877858 2.909287 13 6 0 -2.607939 5.369754 3.966996 14 1 0 -2.549082 6.245992 4.584847 15 6 0 -2.339678 -3.391395 -0.915224 16 1 0 -2.586921 -4.173579 -1.608092 17 1 0 -3.596292 5.024193 3.728794 18 1 0 -2.115659 -3.701482 0.088127 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074010 0.000000 3 H 1.073326 1.823644 0.000000 4 C 4.291870 4.881474 3.219441 0.000000 5 H 4.484987 5.212607 3.464563 1.073562 0.000000 6 H 4.577390 5.190020 3.535385 1.073596 1.823742 7 C 4.233649 4.555095 3.224345 1.317311 2.093016 8 H 4.379963 4.629642 3.472206 2.092992 2.450555 9 H 4.475880 4.605578 3.544165 2.093118 3.054776 10 C 8.425365 8.827100 7.371692 4.270991 4.468441 11 H 8.987207 9.402838 7.922196 4.772052 5.051636 12 H 7.352864 7.763113 6.298756 3.216326 3.481321 13 C 9.150926 9.523380 8.127241 5.155657 5.202450 14 H 10.221047 10.590367 9.193846 6.187224 6.222272 15 C 1.315177 2.089501 2.093087 5.092613 5.078282 16 H 2.092602 2.447770 3.055379 6.147807 6.140753 17 H 8.820402 9.167556 7.840306 5.086321 5.033161 18 H 2.091401 3.052346 2.452101 4.934999 4.749595 6 7 8 9 10 6 H 0.000000 7 C 2.093019 0.000000 8 H 3.054695 1.073551 0.000000 9 H 2.450710 1.073578 1.823619 0.000000 10 C 4.504140 4.274281 4.475135 4.509481 0.000000 11 H 4.771495 4.898752 5.273223 5.004224 1.074008 12 H 3.516504 3.216396 3.482251 3.516189 1.073405 13 C 5.570573 5.025527 4.960814 5.344287 1.315169 14 H 6.538850 6.081590 6.026319 6.351323 2.092677 15 C 5.316494 5.273840 5.410600 5.636076 9.312862 16 H 6.365956 6.256345 6.340526 6.560207 10.352739 17 H 5.689885 4.831952 4.543935 5.260834 2.091217 18 H 5.109792 5.368282 5.554702 5.866852 9.146527 11 12 13 14 15 11 H 0.000000 12 H 1.824052 0.000000 13 C 2.089814 2.092482 0.000000 14 H 2.448407 3.055046 1.073777 0.000000 15 C 9.862783 8.247988 10.033233 11.098372 0.000000 16 H 10.912798 9.285689 11.052477 12.121113 1.073782 17 H 3.052428 2.450817 1.073776 1.822709 9.693714 18 H 9.669319 8.104351 9.878020 10.925227 1.073803 16 17 18 16 H 0.000000 17 H 10.681769 0.000000 18 H 1.822670 9.569960 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.5697529 0.4129770 0.4106193 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.8551624958 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805732257 A.U. after 9 cycles Convg = 0.5525D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000133619 -0.000181330 0.000061251 2 1 0.000003709 0.000034365 0.000014232 3 1 -0.000180074 0.000167174 -0.000111265 4 6 0.000034249 -0.000029315 0.000019509 5 1 0.000003514 0.000005503 0.000005188 6 1 0.000004161 -0.000009114 0.000014494 7 6 0.000014698 0.000012700 0.000004077 8 1 0.000000718 -0.000001084 -0.000001680 9 1 -0.000007990 -0.000000041 -0.000001384 10 6 -0.000059404 -0.000086032 -0.000002875 11 1 -0.000011950 0.000021373 -0.000003346 12 1 0.000040308 0.000014544 -0.000014548 13 6 0.000036634 0.000037424 0.000017417 14 1 0.000001689 0.000007659 -0.000005307 15 6 -0.000003250 -0.000000867 0.000002973 16 1 -0.000004112 0.000000263 0.000003314 17 1 -0.000011735 -0.000001069 0.000003507 18 1 0.000005214 0.000007846 -0.000005555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000181330 RMS 0.000052519 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000048948 RMS 0.000011144 Search for a local minimum. Step number 95 out of a maximum of 96 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 84 85 86 87 88 89 90 91 92 93 94 95 DE= 1.30D-06 DEPred=-1.66D-06 R=-7.86D-01 Trust test=-7.86D-01 RLast= 1.68D-01 DXMaxT set to 1.40D-01 ITU= -1 -1 0 0 0 1 -1 0 0 1 -1 0 1 -1 1 1 1 1 0 1 ITU= 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 0 1 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 1 ITU= 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 0 1 Eigenvalues --- 0.00000 0.00003 0.00015 0.00030 0.00133 Eigenvalues --- 0.00215 0.00258 0.00998 0.01761 0.02548 Eigenvalues --- 0.02566 0.02637 0.02929 0.03043 0.03196 Eigenvalues --- 0.03681 0.04016 0.04304 0.05153 0.06766 Eigenvalues --- 0.07617 0.08033 0.08357 0.08852 0.10755 Eigenvalues --- 0.13330 0.13800 0.16004 0.16265 0.17636 Eigenvalues --- 0.20454 0.24246 0.26424 0.36737 0.37140 Eigenvalues --- 0.37234 0.37276 0.37352 0.37544 0.37819 Eigenvalues --- 0.38281 0.39276 0.41265 0.47530 0.59690 Eigenvalues --- 0.73725 0.81977 0.90153 Eigenvalue 1 is 1.92D-07 Eigenvector: D4 D5 D6 D32 D29 1 0.56350 0.56216 0.56026 0.09731 0.09616 D26 D1 D7 D2 D8 1 0.09477 0.05100 0.05037 0.04967 0.04904 Eigenvalue 2 is 3.23D-05 Eigenvector: D29 D32 D26 D1 D28 1 0.43359 0.43016 0.42975 0.18691 0.18530 D2 D3 D31 D25 D7 1 0.18344 0.18247 0.18187 0.18146 0.17902 En-DIIS/RFO-DIIS IScMMF= 0 using points: 95 94 93 92 91 RFO step: Lambda=-3.50050804D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.96521 2.05056 -3.76366 1.22352 0.52437 Iteration 1 RMS(Cart)= 0.00511340 RMS(Int)= 0.00011477 Iteration 2 RMS(Cart)= 0.00001821 RMS(Int)= 0.00002490 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002490 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02958 0.00000 -0.00001 0.00001 0.00000 2.02959 R2 2.02829 0.00001 0.00001 -0.00002 -0.00001 2.02829 R3 8.11046 0.00001 0.00076 0.00079 0.00155 8.11201 R4 2.48532 -0.00001 0.00000 0.00000 0.00000 2.48532 R5 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R6 2.02880 0.00001 0.00000 0.00001 0.00000 2.02880 R7 2.48936 0.00000 -0.00001 0.00002 0.00001 2.48937 R8 2.02872 0.00000 -0.00001 0.00002 0.00001 2.02873 R9 2.02877 0.00000 0.00000 0.00000 0.00000 2.02877 R10 8.07722 -0.00001 -0.00097 0.00115 0.00018 8.07740 R11 2.02958 0.00000 0.00001 -0.00002 0.00000 2.02958 R12 2.02844 -0.00001 -0.00001 0.00001 0.00001 2.02845 R13 2.48531 0.00000 -0.00001 0.00000 -0.00001 2.48530 R14 2.02914 0.00000 0.00000 0.00000 0.00000 2.02915 R15 2.02914 0.00001 0.00001 -0.00001 0.00001 2.02915 R16 2.02915 0.00000 0.00000 0.00000 0.00000 2.02916 R17 2.02919 -0.00001 0.00000 0.00001 0.00001 2.02921 A1 2.02916 -0.00003 0.00004 -0.00015 -0.00006 2.02910 A2 2.05055 -0.00003 -0.00191 0.00226 0.00030 2.05085 A3 2.12338 0.00002 0.00007 -0.00011 -0.00004 2.12334 A4 0.03542 0.00000 -0.00064 0.00184 0.00131 0.03674 A5 2.13064 0.00000 -0.00011 0.00026 0.00009 2.13074 A6 2.10881 0.00000 0.00179 -0.00216 -0.00031 2.10850 A7 1.62969 0.00001 -0.00249 0.00225 -0.00024 1.62945 A8 1.72108 0.00000 0.00295 -0.00151 0.00144 1.72252 A9 1.37213 -0.00001 -0.00039 -0.00074 -0.00113 1.37100 A10 2.02960 -0.00001 -0.00004 0.00004 0.00001 2.02961 A11 2.12682 0.00000 -0.00001 -0.00002 -0.00003 2.12678 A12 2.12677 0.00001 0.00004 -0.00002 0.00002 2.12680 A13 2.12679 0.00000 0.00002 -0.00002 0.00000 2.12679 A14 2.12697 0.00001 -0.00002 0.00004 0.00002 2.12699 A15 1.41356 0.00001 -0.00039 0.00020 -0.00019 1.41337 A16 2.02942 0.00000 0.00000 -0.00002 -0.00002 2.02940 A17 1.63675 0.00000 -0.00198 0.00187 -0.00012 1.63664 A18 1.67048 0.00000 0.00245 -0.00209 0.00036 1.67084 A19 2.09241 -0.00001 0.00263 -0.00161 0.00096 2.09337 A20 0.14747 -0.00001 0.00015 0.00037 0.00051 0.14799 A21 2.05733 0.00005 -0.00242 0.00126 -0.00108 2.05625 A22 2.02976 0.00000 -0.00022 -0.00008 -0.00024 2.02952 A23 2.12394 -0.00004 -0.00007 0.00013 0.00007 2.12401 A24 2.12948 0.00005 0.00030 -0.00005 0.00017 2.12965 A25 2.12927 -0.00001 -0.00001 0.00002 0.00001 2.12928 A26 2.12672 0.00001 0.00003 -0.00003 0.00000 2.12672 A27 2.02719 0.00000 -0.00002 0.00001 -0.00001 2.02718 A28 2.12912 0.00001 0.00002 -0.00003 -0.00001 2.12911 A29 2.12699 -0.00001 -0.00001 0.00003 0.00002 2.12702 A30 2.02707 0.00000 -0.00001 0.00000 -0.00001 2.02706 D1 2.45922 0.00000 0.00956 -0.01075 -0.00118 2.45804 D2 -1.77784 -0.00001 0.00946 -0.01048 -0.00102 -1.77886 D3 0.33281 0.00000 0.00905 -0.01032 -0.00126 0.33155 D4 -2.89429 0.00000 0.07074 -0.05655 0.01419 -2.88009 D5 -0.84816 -0.00001 0.07064 -0.05628 0.01436 -0.83380 D6 1.26249 0.00000 0.07023 -0.05612 0.01411 1.27660 D7 -0.65082 0.00000 0.01094 -0.01032 0.00062 -0.65019 D8 1.39531 0.00000 0.01084 -0.01004 0.00079 1.39610 D9 -2.77722 0.00000 0.01044 -0.00988 0.00054 -2.77668 D10 -0.00003 0.00000 0.00005 -0.00002 0.00004 0.00001 D11 3.14151 0.00000 0.00005 -0.00001 0.00005 3.14156 D12 3.14137 0.00000 -0.00030 0.00006 -0.00026 3.14112 D13 -0.00028 0.00000 -0.00030 0.00008 -0.00025 -0.00053 D14 3.10867 0.00000 -0.00141 -0.00044 -0.00183 3.10684 D15 -0.03298 0.00000 -0.00142 -0.00042 -0.00182 -0.03480 D16 1.51536 0.00000 -0.00326 0.00223 -0.00103 1.51433 D17 -1.62610 0.00000 -0.00320 0.00222 -0.00098 -1.62708 D18 3.06620 0.00000 -0.00587 0.00458 -0.00129 3.06492 D19 -0.00099 0.00000 -0.00003 0.00000 -0.00003 -0.00103 D20 3.14073 0.00000 0.00003 -0.00001 0.00001 3.14075 D21 1.54985 0.00000 -0.00264 0.00235 -0.00029 1.54956 D22 3.14090 0.00000 0.00000 -0.00001 -0.00001 3.14089 D23 -0.00056 0.00000 0.00006 -0.00003 0.00004 -0.00052 D24 -1.59145 0.00000 -0.00260 0.00233 -0.00027 -1.59171 D25 1.15604 0.00001 0.01171 -0.00181 0.00990 1.16594 D26 -0.01273 0.00000 0.03183 -0.01464 0.01719 0.00446 D27 -2.13072 0.00000 0.01295 -0.00344 0.00950 -2.12121 D28 -3.00354 0.00001 0.01203 -0.00210 0.00992 -2.99362 D29 2.11087 0.00000 0.03214 -0.01494 0.01721 2.12808 D30 -0.00712 -0.00001 0.01326 -0.00374 0.00952 0.00240 D31 -0.96318 0.00000 0.01204 -0.00211 0.00993 -0.95325 D32 -2.13195 0.00000 0.03215 -0.01494 0.01722 -2.11473 D33 2.03325 -0.00001 0.01328 -0.00374 0.00953 2.04278 D34 -2.99350 0.00001 -0.00152 0.00166 0.00017 -2.99333 D35 0.14815 0.00000 -0.00154 0.00172 0.00022 0.14837 D36 0.00015 0.00000 0.00001 -0.00016 -0.00016 -0.00001 D37 -3.14138 -0.00001 -0.00001 -0.00010 -0.00011 -3.14149 D38 3.14115 0.00001 0.00012 0.00026 0.00035 3.14150 D39 -0.00038 0.00001 0.00011 0.00032 0.00039 0.00001 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.021662 0.001800 NO RMS Displacement 0.005113 0.001200 NO Predicted change in Energy=-2.497859D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312499 -2.125691 -1.273139 2 1 0 -2.536145 -1.819551 -2.278007 3 1 0 -2.063866 -1.342705 -0.582388 4 6 0 -1.429712 0.951482 1.586738 5 1 0 -1.967381 0.460385 2.375580 6 1 0 -0.360856 0.852688 1.606666 7 6 0 -2.047134 1.637478 0.646778 8 1 0 -3.115992 1.735737 0.626495 9 1 0 -1.509598 2.129293 -0.141728 10 6 0 -1.532579 4.756235 3.524083 11 1 0 -0.546530 5.110488 3.760093 12 1 0 -1.587678 3.879975 2.906558 13 6 0 -2.610315 5.364777 3.968846 14 1 0 -2.554797 6.241275 4.586638 15 6 0 -2.343418 -3.390444 -0.913797 16 1 0 -2.592783 -4.172538 -1.606008 17 1 0 -3.597307 5.012730 3.734516 18 1 0 -2.120401 -3.700290 0.089859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074010 0.000000 3 H 1.073323 1.823610 0.000000 4 C 4.292692 4.882527 3.220334 0.000000 5 H 4.485538 5.213203 3.465547 1.073562 0.000000 6 H 4.579621 5.192632 3.537224 1.073597 1.823747 7 C 4.232959 4.554619 3.223759 1.317318 2.093004 8 H 4.377766 4.627357 3.470615 2.093003 2.450536 9 H 4.475447 4.605525 3.543467 2.093135 3.054777 10 C 8.425113 8.826798 7.371732 4.270836 4.467934 11 H 8.989681 9.404396 7.924844 4.775020 5.055606 12 H 7.352772 7.762983 6.298880 3.216046 3.481337 13 C 9.147361 9.520675 8.124201 5.152226 5.196625 14 H 10.217721 10.587758 9.191115 6.184426 6.217115 15 C 1.315175 2.089478 2.093136 5.093118 5.078415 16 H 2.092593 2.447720 3.055406 6.148328 6.140696 17 H 8.813875 9.162781 7.834452 5.079877 5.022669 18 H 2.091418 3.052345 2.452207 4.935249 4.749648 6 7 8 9 10 6 H 0.000000 7 C 2.093040 0.000000 8 H 3.054715 1.073556 0.000000 9 H 2.450757 1.073578 1.823610 0.000000 10 C 4.504121 4.274377 4.475112 4.509937 0.000000 11 H 4.774996 4.899626 5.273568 5.003922 1.074005 12 H 3.515577 3.216597 3.483129 3.516110 1.073408 13 C 5.567666 5.024546 4.959531 5.345723 1.315162 14 H 6.536856 6.080720 6.024745 6.352817 2.092677 15 C 5.318596 5.272873 5.408059 5.635499 9.312391 16 H 6.368333 6.255323 6.337628 6.559762 10.352046 17 H 5.684040 4.830060 4.542041 5.262889 2.091213 18 H 5.111390 5.367243 5.552438 5.866068 9.146161 11 12 13 14 15 11 H 0.000000 12 H 1.823917 0.000000 13 C 2.089844 2.092577 0.000000 14 H 2.448467 3.055115 1.073778 0.000000 15 C 9.866099 8.247742 10.028227 11.093669 0.000000 16 H 10.915895 9.285282 11.047157 12.116015 1.073783 17 H 3.052450 2.450971 1.073779 1.822708 9.684647 18 H 9.673546 8.104197 9.872284 10.919910 1.073809 16 17 18 16 H 0.000000 17 H 10.672366 0.000000 18 H 1.822671 9.559367 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.5359877 0.4131280 0.4108773 Standard basis: 3-21G (6D, 7F) Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned off. 78 basis functions, 126 primitive gaussians, 78 cartesian basis functions 24 alpha electrons 24 beta electrons nuclear repulsion energy 173.8639438909 Hartrees. NAtoms= 18 NActive= 18 NUniq= 18 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 78 RedAO= T NBF= 78 NBsUse= 78 1.00D-06 NBFU= 78 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. 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. Symmetry not 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=5585361. SCF Done: E(RHF) = -232.805732019 A.U. after 8 cycles Convg = 0.8460D-08 -V/T = 2.0023 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000107255 -0.000174375 0.000053710 2 1 0.000008070 0.000033712 0.000011143 3 1 -0.000166465 0.000159629 -0.000104033 4 6 0.000026761 -0.000022822 0.000012546 5 1 0.000006294 0.000004456 0.000005686 6 1 0.000002585 -0.000009471 0.000013095 7 6 0.000016358 0.000006389 0.000007223 8 1 0.000004590 -0.000000091 0.000000813 9 1 -0.000005282 0.000000704 -0.000000980 10 6 -0.000020331 -0.000071406 -0.000050032 11 1 -0.000013915 0.000031855 0.000017190 12 1 0.000005953 0.000003301 0.000006456 13 6 0.000026742 0.000024529 0.000023751 14 1 0.000004210 0.000003334 -0.000001467 15 6 0.000002909 -0.000003561 0.000012173 16 1 0.000001574 0.000000446 0.000002162 17 1 -0.000009023 0.000001927 -0.000000400 18 1 0.000001715 0.000011445 -0.000009037 ------------------------------------------------------------------- Cartesian Forces: Max 0.000174375 RMS 0.000047977 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000050023 RMS 0.000010368 Search for a local minimum. Step number 96 out of a maximum of 96 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 84 85 86 87 88 89 90 91 92 93 94 95 96 DE= 2.38D-07 DEPred=-2.50D-07 R=-9.52D-01 Trust test=-9.52D-01 RLast= 4.57D-02 DXMaxT set to 7.02D-02 ITU= -1 -1 -1 0 0 0 1 -1 0 0 1 -1 0 1 -1 1 1 1 1 0 ITU= 1 1 1 1 1 1 -1 1 1 0 1 -1 1 0 -1 0 1 1 1 1 ITU= 1 1 1 1 1 1 1 1 1 1 1 1 1 1 1 -1 1 1 1 1 ITU= 1 1 1 1 1 -1 0 -1 1 -1 0 0 0 1 1 1 1 1 1 1 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00000 0.00003 0.00010 0.00029 0.00132 Eigenvalues --- 0.00213 0.00256 0.00993 0.01759 0.02542 Eigenvalues --- 0.02551 0.02648 0.02937 0.03030 0.03284 Eigenvalues --- 0.03693 0.04026 0.04349 0.05065 0.06784 Eigenvalues --- 0.07553 0.07941 0.08372 0.08842 0.10645 Eigenvalues --- 0.13318 0.13778 0.16003 0.16260 0.17665 Eigenvalues --- 0.19676 0.24028 0.26325 0.36745 0.37134 Eigenvalues --- 0.37236 0.37305 0.37378 0.37485 0.37812 Eigenvalues --- 0.38222 0.39289 0.41191 0.47580 0.59738 Eigenvalues --- 0.73730 0.81953 0.90118 Eigenvalue 1 is 1.71D-07 Eigenvector: D4 D5 D6 D32 D29 1 0.56499 0.56323 0.56144 0.08704 0.08565 D26 D1 D2 D3 D7 1 0.08425 0.05726 0.05551 0.05371 0.05286 Eigenvalue 2 is 3.23D-05 Eigenvector: D29 D32 D26 D28 D31 1 0.43565 0.43179 0.43172 0.19623 0.19237 D25 D30 D33 D27 D1 1 0.19230 0.18374 0.17988 0.17981 0.17705 En-DIIS/RFO-DIIS IScMMF= 0 using points: 96 95 94 93 92 RFO step: Lambda=-3.05802502D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.29318 0.73797 1.67435 -3.13702 1.43151 Iteration 1 RMS(Cart)= 0.00218453 RMS(Int)= 0.00007186 Iteration 2 RMS(Cart)= 0.00000652 RMS(Int)= 0.00002536 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002536 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.02959 0.00000 0.00000 0.00000 0.00000 2.02959 R2 2.02829 0.00001 0.00000 -0.00001 -0.00001 2.02828 R3 8.11201 0.00001 -0.00031 0.00104 0.00073 8.11274 R4 2.48532 -0.00001 0.00001 0.00000 0.00000 2.48532 R5 2.02874 0.00000 0.00000 0.00000 0.00000 2.02874 R6 2.02880 0.00000 -0.00001 0.00001 0.00000 2.02881 R7 2.48937 -0.00001 -0.00001 0.00003 0.00001 2.48938 R8 2.02873 0.00000 -0.00001 0.00002 0.00001 2.02873 R9 2.02877 0.00000 0.00000 0.00000 0.00000 2.02877 R10 8.07740 -0.00001 -0.00095 0.00122 0.00027 8.07767 R11 2.02958 0.00000 0.00001 -0.00001 -0.00001 2.02957 R12 2.02845 -0.00001 0.00000 0.00001 0.00001 2.02846 R13 2.48530 0.00000 0.00000 0.00000 -0.00001 2.48529 R14 2.02915 0.00000 0.00000 0.00000 0.00000 2.02915 R15 2.02915 0.00001 0.00000 0.00000 0.00000 2.02915 R16 2.02916 0.00000 0.00000 0.00000 0.00000 2.02916 R17 2.02921 -0.00001 0.00000 0.00001 0.00001 2.02921 A1 2.02910 -0.00002 0.00010 -0.00026 -0.00007 2.02903 A2 2.05085 -0.00002 -0.00115 0.00216 0.00092 2.05177 A3 2.12334 0.00003 0.00002 -0.00007 -0.00005 2.12329 A4 0.03674 0.00000 -0.00071 0.00185 0.00121 0.03794 A5 2.13074 -0.00001 -0.00012 0.00033 0.00012 2.13086 A6 2.10850 -0.00001 0.00112 -0.00211 -0.00090 2.10760 A7 1.62945 0.00001 -0.00159 0.00229 0.00070 1.63015 A8 1.72252 0.00000 0.00143 -0.00145 -0.00002 1.72250 A9 1.37100 -0.00001 0.00017 -0.00082 -0.00065 1.37035 A10 2.02961 -0.00001 -0.00001 0.00002 0.00001 2.02962 A11 2.12678 0.00000 0.00001 -0.00001 -0.00001 2.12677 A12 2.12680 0.00000 0.00000 -0.00001 0.00000 2.12679 A13 2.12679 0.00000 0.00002 -0.00002 0.00000 2.12679 A14 2.12699 0.00000 -0.00002 0.00003 0.00001 2.12700 A15 1.41337 0.00001 0.00003 -0.00004 -0.00001 1.41335 A16 2.02940 0.00000 0.00000 -0.00001 -0.00001 2.02940 A17 1.63664 0.00000 -0.00145 0.00216 0.00072 1.63735 A18 1.67084 0.00000 0.00141 -0.00211 -0.00070 1.67014 A19 2.09337 0.00001 0.00176 -0.00193 -0.00022 2.09315 A20 0.14799 0.00000 0.00048 -0.00021 0.00027 0.14825 A21 2.05625 0.00004 -0.00169 0.00168 0.00006 2.05631 A22 2.02952 0.00001 -0.00011 -0.00008 -0.00014 2.02938 A23 2.12401 -0.00005 -0.00002 0.00010 0.00008 2.12409 A24 2.12965 0.00004 0.00014 -0.00002 0.00006 2.12971 A25 2.12928 -0.00001 0.00001 0.00001 0.00002 2.12930 A26 2.12672 0.00001 0.00000 -0.00002 -0.00002 2.12671 A27 2.02718 0.00000 0.00000 0.00001 0.00000 2.02718 A28 2.12911 0.00001 0.00001 -0.00002 -0.00001 2.12909 A29 2.12702 -0.00001 0.00000 0.00002 0.00002 2.12704 A30 2.02706 0.00000 -0.00001 0.00000 -0.00001 2.02705 D1 2.45804 0.00000 0.00756 -0.01170 -0.00413 2.45390 D2 -1.77886 0.00000 0.00744 -0.01142 -0.00398 -1.78284 D3 0.33155 0.00000 0.00725 -0.01127 -0.00402 0.32753 D4 -2.88009 0.00000 0.04355 -0.05654 -0.01299 -2.89309 D5 -0.83380 -0.00001 0.04343 -0.05627 -0.01284 -0.84664 D6 1.27660 -0.00001 0.04324 -0.05611 -0.01288 1.26372 D7 -0.65019 0.00000 0.00797 -0.01120 -0.00323 -0.65342 D8 1.39610 -0.00001 0.00785 -0.01092 -0.00307 1.39303 D9 -2.77668 0.00000 0.00765 -0.01077 -0.00311 -2.77979 D10 0.00001 0.00000 0.00003 -0.00001 0.00001 0.00003 D11 3.14156 0.00000 0.00003 -0.00001 0.00002 3.14158 D12 3.14112 0.00000 -0.00011 0.00003 -0.00006 3.14106 D13 -0.00053 0.00000 -0.00011 0.00004 -0.00005 -0.00057 D14 3.10684 0.00000 -0.00041 -0.00049 -0.00092 3.10592 D15 -0.03480 0.00000 -0.00041 -0.00049 -0.00091 -0.03571 D16 1.51433 0.00000 -0.00179 0.00221 0.00042 1.51476 D17 -1.62708 0.00000 -0.00180 0.00223 0.00043 -1.62665 D18 3.06492 0.00000 -0.00350 0.00476 0.00127 3.06618 D19 -0.00103 0.00000 0.00001 -0.00002 -0.00001 -0.00104 D20 3.14075 0.00000 0.00000 -0.00001 -0.00001 3.14074 D21 1.54956 0.00000 -0.00169 0.00253 0.00084 1.55039 D22 3.14089 0.00000 0.00001 -0.00002 0.00000 3.14088 D23 -0.00052 0.00000 0.00000 0.00000 0.00000 -0.00052 D24 -1.59171 0.00000 -0.00169 0.00253 0.00084 -1.59087 D25 1.16594 0.00001 0.00495 -0.00145 0.00350 1.16945 D26 0.00446 0.00000 0.01671 -0.01472 0.00200 0.00646 D27 -2.12121 0.00000 0.00556 -0.00259 0.00297 -2.11825 D28 -2.99362 0.00000 0.00518 -0.00178 0.00339 -2.99023 D29 2.12808 0.00000 0.01694 -0.01506 0.00189 2.12997 D30 0.00240 0.00000 0.00579 -0.00292 0.00286 0.00526 D31 -0.95325 0.00000 0.00515 -0.00174 0.00340 -0.94985 D32 -2.11473 0.00000 0.01691 -0.01502 0.00190 -2.11283 D33 2.04278 0.00000 0.00575 -0.00288 0.00287 2.04565 D34 -2.99333 0.00000 -0.00069 0.00117 0.00050 -2.99283 D35 0.14837 0.00000 -0.00074 0.00125 0.00054 0.14891 D36 -0.00001 0.00000 0.00011 -0.00017 -0.00007 -0.00008 D37 -3.14149 0.00000 0.00006 -0.00009 -0.00003 -3.14153 D38 3.14150 0.00000 -0.00009 0.00025 0.00014 -3.14155 D39 0.00001 0.00000 -0.00013 0.00033 0.00017 0.00019 Item Value Threshold Converged? Maximum Force 0.000050 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.007618 0.001800 NO RMS Displacement 0.002185 0.001200 NO Predicted change in Energy=-2.533540D-07 Optimization stopped. -- Number of steps exceeded, NStep= 96 -- Flag reset to prevent archiving. ---------------------------- ! Non-Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.074 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 4.2931 -DE/DX = 0.0 ! ! R4 R(1,15) 1.3152 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0736 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0736 -DE/DX = 0.0 ! ! R7 R(4,7) 1.3173 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0736 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0736 -DE/DX = 0.0 ! ! R10 R(7,10) 4.2745 -DE/DX = 0.0 ! ! R11 R(10,11) 1.074 -DE/DX = 0.0 ! ! R12 R(10,12) 1.0734 -DE/DX = 0.0 ! ! R13 R(10,13) 1.3152 -DE/DX = 0.0 ! ! R14 R(13,14) 1.0738 -DE/DX = 0.0 ! ! R15 R(13,17) 1.0738 -DE/DX = 0.0 ! ! R16 R(15,16) 1.0738 -DE/DX = 0.0 ! ! R17 R(15,18) 1.0738 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.255 -DE/DX = 0.0 ! ! A2 A(2,1,4) 117.5575 -DE/DX = 0.0 ! ! A3 A(2,1,15) 121.6557 -DE/DX = 0.0 ! ! A4 A(3,1,4) 2.174 -DE/DX = 0.0 ! ! A5 A(3,1,15) 122.0893 -DE/DX = 0.0 ! ! A6 A(4,1,15) 120.7567 -DE/DX = 0.0 ! ! A7 A(1,4,5) 93.401 -DE/DX = 0.0 ! ! A8 A(1,4,6) 98.6917 -DE/DX = 0.0 ! ! A9 A(1,4,7) 78.5153 -DE/DX = 0.0 ! ! A10 A(5,4,6) 116.2887 -DE/DX = 0.0 ! ! A11 A(5,4,7) 121.8551 -DE/DX = 0.0 ! ! A12 A(6,4,7) 121.8562 -DE/DX = 0.0 ! ! A13 A(4,7,8) 121.8561 -DE/DX = 0.0 ! ! A14 A(4,7,9) 121.8681 -DE/DX = 0.0 ! ! A15 A(4,7,10) 80.9791 -DE/DX = 0.0 ! ! A16 A(8,7,9) 116.2758 -DE/DX = 0.0 ! ! A17 A(8,7,10) 93.8134 -DE/DX = 0.0 ! ! A18 A(9,7,10) 95.692 -DE/DX = 0.0 ! ! A19 A(7,10,11) 119.9289 -DE/DX = 0.0 ! ! A20 A(7,10,12) 8.4943 -DE/DX = 0.0 ! ! A21 A(7,10,13) 117.818 -DE/DX = 0.0 ! ! A22 A(11,10,12) 116.2751 -DE/DX = 0.0 ! ! A23 A(11,10,13) 121.7015 -DE/DX = -0.0001 ! ! A24 A(12,10,13) 122.0233 -DE/DX = 0.0 ! ! A25 A(10,13,14) 121.9998 -DE/DX = 0.0 ! ! A26 A(10,13,17) 121.8513 -DE/DX = 0.0 ! ! A27 A(14,13,17) 116.149 -DE/DX = 0.0 ! ! A28 A(1,15,16) 121.9881 -DE/DX = 0.0 ! ! A29 A(1,15,18) 121.8702 -DE/DX = 0.0 ! ! A30 A(16,15,18) 116.1416 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 140.5983 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -102.1491 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) 18.7661 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -165.7618 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -48.5091 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 72.4061 -DE/DX = 0.0 ! ! D7 D(15,1,4,5) -37.4381 -DE/DX = 0.0 ! ! D8 D(15,1,4,6) 79.8146 -DE/DX = 0.0 ! ! D9 D(15,1,4,7) -159.2702 -DE/DX = 0.0 ! ! D10 D(2,1,15,16) 0.0014 -DE/DX = 0.0 ! ! D11 D(2,1,15,18) 179.9992 -DE/DX = 0.0 ! ! D12 D(3,1,15,16) 179.9693 -DE/DX = 0.0 ! ! D13 D(3,1,15,18) -0.0329 -DE/DX = 0.0 ! ! D14 D(4,1,15,16) 177.9563 -DE/DX = 0.0 ! ! D15 D(4,1,15,18) -2.046 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) 86.7892 -DE/DX = 0.0 ! ! D17 D(1,4,7,9) -93.2002 -DE/DX = 0.0 ! ! D18 D(1,4,7,10) 175.6795 -DE/DX = 0.0 ! ! D19 D(5,4,7,8) -0.0594 -DE/DX = 0.0 ! ! D20 D(5,4,7,9) 179.9512 -DE/DX = 0.0 ! ! D21 D(5,4,7,10) 88.8308 -DE/DX = 0.0 ! ! D22 D(6,4,7,8) 179.9594 -DE/DX = 0.0 ! ! D23 D(6,4,7,9) -0.03 -DE/DX = 0.0 ! ! D24 D(6,4,7,10) -91.1503 -DE/DX = 0.0 ! ! D25 D(4,7,10,11) 67.0043 -DE/DX = 0.0 ! ! D26 D(4,7,10,12) 0.3699 -DE/DX = 0.0 ! ! D27 D(4,7,10,13) -121.3666 -DE/DX = 0.0 ! ! D28 D(8,7,10,11) -171.3274 -DE/DX = 0.0 ! ! D29 D(8,7,10,12) 122.0382 -DE/DX = 0.0 ! ! D30 D(8,7,10,13) 0.3017 -DE/DX = 0.0 ! ! D31 D(9,7,10,11) -54.4221 -DE/DX = 0.0 ! ! D32 D(9,7,10,12) -121.0565 -DE/DX = 0.0 ! ! D33 D(9,7,10,13) 117.2069 -DE/DX = 0.0 ! ! D34 D(7,10,13,14) -171.4764 -DE/DX = 0.0 ! ! D35 D(7,10,13,17) 8.5317 -DE/DX = 0.0 ! ! D36 D(11,10,13,14) -0.0044 -DE/DX = 0.0 ! ! D37 D(11,10,13,17) -179.9963 -DE/DX = 0.0 ! ! D38 D(12,10,13,14) -179.9974 -DE/DX = 0.0 ! ! D39 D(12,10,13,17) 0.0106 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.312499 -2.125691 -1.273139 2 1 0 -2.536145 -1.819551 -2.278007 3 1 0 -2.063866 -1.342705 -0.582388 4 6 0 -1.429712 0.951482 1.586738 5 1 0 -1.967381 0.460385 2.375580 6 1 0 -0.360856 0.852688 1.606666 7 6 0 -2.047134 1.637478 0.646778 8 1 0 -3.115992 1.735737 0.626495 9 1 0 -1.509598 2.129293 -0.141728 10 6 0 -1.532579 4.756235 3.524083 11 1 0 -0.546530 5.110488 3.760093 12 1 0 -1.587678 3.879975 2.906558 13 6 0 -2.610315 5.364777 3.968846 14 1 0 -2.554797 6.241275 4.586638 15 6 0 -2.343418 -3.390444 -0.913797 16 1 0 -2.592783 -4.172538 -1.606008 17 1 0 -3.597307 5.012730 3.734516 18 1 0 -2.120401 -3.700290 0.089859 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074010 0.000000 3 H 1.073323 1.823610 0.000000 4 C 4.292692 4.882527 3.220334 0.000000 5 H 4.485538 5.213203 3.465547 1.073562 0.000000 6 H 4.579621 5.192632 3.537224 1.073597 1.823747 7 C 4.232959 4.554619 3.223759 1.317318 2.093004 8 H 4.377766 4.627357 3.470615 2.093003 2.450536 9 H 4.475447 4.605525 3.543467 2.093135 3.054777 10 C 8.425113 8.826798 7.371732 4.270836 4.467934 11 H 8.989681 9.404396 7.924844 4.775020 5.055606 12 H 7.352772 7.762983 6.298880 3.216046 3.481337 13 C 9.147361 9.520675 8.124201 5.152226 5.196625 14 H 10.217721 10.587758 9.191115 6.184426 6.217115 15 C 1.315175 2.089478 2.093136 5.093118 5.078415 16 H 2.092593 2.447720 3.055406 6.148328 6.140696 17 H 8.813875 9.162781 7.834452 5.079877 5.022669 18 H 2.091418 3.052345 2.452207 4.935249 4.749648 6 7 8 9 10 6 H 0.000000 7 C 2.093040 0.000000 8 H 3.054715 1.073556 0.000000 9 H 2.450757 1.073578 1.823610 0.000000 10 C 4.504121 4.274377 4.475112 4.509937 0.000000 11 H 4.774996 4.899626 5.273568 5.003922 1.074005 12 H 3.515577 3.216597 3.483129 3.516110 1.073408 13 C 5.567666 5.024546 4.959531 5.345723 1.315162 14 H 6.536856 6.080720 6.024745 6.352817 2.092677 15 C 5.318596 5.272873 5.408059 5.635499 9.312391 16 H 6.368333 6.255323 6.337628 6.559762 10.352046 17 H 5.684040 4.830060 4.542041 5.262889 2.091213 18 H 5.111390 5.367243 5.552438 5.866068 9.146161 11 12 13 14 15 11 H 0.000000 12 H 1.823917 0.000000 13 C 2.089844 2.092577 0.000000 14 H 2.448467 3.055115 1.073778 0.000000 15 C 9.866099 8.247742 10.028227 11.093669 0.000000 16 H 10.915895 9.285282 11.047157 12.116015 1.073783 17 H 3.052450 2.450971 1.073779 1.822708 9.684647 18 H 9.673546 8.104197 9.872284 10.919910 1.073809 16 17 18 16 H 0.000000 17 H 10.672366 0.000000 18 H 1.822671 9.559367 0.000000 Symmetry turned off by external request. Stoichiometry C6H12 Framework group C1[X(C6H12)] Deg. of freedom 48 Full point group C1 NOp 1 Rotational constants (GHZ): 10.5359877 0.4131280 0.4108773 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Alpha occ. eigenvalues -- -11.17496 -11.17469 -11.16195 -11.16190 -11.16092 Alpha occ. eigenvalues -- -11.16085 -1.04589 -1.03390 -1.03382 -0.79610 Alpha occ. eigenvalues -- -0.78438 -0.78432 -0.65408 -0.64241 -0.64228 Alpha occ. eigenvalues -- -0.59785 -0.58640 -0.58625 -0.50639 -0.49504 Alpha occ. eigenvalues -- -0.49443 -0.38595 -0.37558 -0.37554 Alpha virt. eigenvalues -- 0.17764 0.19060 0.19131 0.28992 0.30389 Alpha virt. eigenvalues -- 0.30429 0.30800 0.31770 0.32031 0.33847 Alpha virt. eigenvalues -- 0.34729 0.35138 0.43392 0.44154 0.44703 Alpha virt. eigenvalues -- 0.53792 0.54926 0.54953 0.86598 0.87335 Alpha virt. eigenvalues -- 0.87392 0.91823 0.92724 0.93039 0.99414 Alpha virt. eigenvalues -- 0.99439 1.01393 1.06894 1.08406 1.08842 Alpha virt. eigenvalues -- 1.10390 1.10825 1.12306 1.12449 1.13854 Alpha virt. eigenvalues -- 1.14529 1.31867 1.33667 1.33989 1.35031 Alpha virt. eigenvalues -- 1.36999 1.38616 1.40381 1.41987 1.45568 Alpha virt. eigenvalues -- 1.63609 1.63931 1.65152 1.65391 1.68978 Alpha virt. eigenvalues -- 1.74142 1.96439 1.98406 1.98613 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.227935 0.394601 0.384403 -0.000834 -0.000003 -0.000003 2 H 0.394601 0.468779 -0.021393 -0.000003 0.000000 0.000000 3 H 0.384403 -0.021393 0.450216 0.003931 0.000040 0.000032 4 C -0.000834 -0.000003 0.003931 5.212617 0.393723 0.393761 5 H -0.000003 0.000000 0.000040 0.393723 0.457312 -0.021592 6 H -0.000003 0.000000 0.000032 0.393761 -0.021592 0.458565 7 C -0.000892 -0.000006 0.003870 0.521151 -0.048903 -0.049095 8 H 0.000000 0.000000 0.000035 -0.048942 -0.002155 0.002168 9 H -0.000002 0.000000 0.000030 -0.049051 0.002165 -0.002159 10 C 0.000000 0.000000 0.000000 -0.000884 -0.000002 -0.000002 11 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 12 H 0.000000 0.000000 0.000000 0.004033 0.000038 0.000034 13 C 0.000000 0.000000 0.000000 0.000010 0.000000 0.000000 14 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 15 C 0.528013 -0.050497 -0.046578 0.000020 0.000000 0.000000 16 H -0.049323 -0.002318 0.002112 0.000000 0.000000 0.000000 17 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000000 18 H -0.049224 0.002280 -0.002161 -0.000002 0.000000 0.000000 7 8 9 10 11 12 1 C -0.000892 0.000000 -0.000002 0.000000 0.000000 0.000000 2 H -0.000006 0.000000 0.000000 0.000000 0.000000 0.000000 3 H 0.003870 0.000035 0.000030 0.000000 0.000000 0.000000 4 C 0.521151 -0.048942 -0.049051 -0.000884 -0.000001 0.004033 5 H -0.048903 -0.002155 0.002165 -0.000002 0.000000 0.000038 6 H -0.049095 0.002168 -0.002159 -0.000002 0.000000 0.000034 7 C 5.211455 0.393732 0.393753 -0.000886 -0.000001 0.004021 8 H 0.393732 0.457611 -0.021596 -0.000003 0.000000 0.000036 9 H 0.393753 -0.021596 0.458287 -0.000003 0.000000 0.000034 10 C -0.000886 -0.000003 -0.000003 5.227951 0.394337 0.384144 11 H -0.000001 0.000000 0.000000 0.394337 0.468805 -0.021285 12 H 0.004021 0.000036 0.000034 0.384144 -0.021285 0.450213 13 C 0.000018 0.000000 0.000000 0.529065 -0.050416 -0.046828 14 H 0.000000 0.000000 0.000000 -0.049372 -0.002318 0.002116 15 C 0.000009 0.000000 0.000000 0.000000 0.000000 0.000000 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 17 H -0.000002 0.000001 0.000000 -0.049273 0.002278 -0.002149 18 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 13 14 15 16 17 18 1 C 0.000000 0.000000 0.528013 -0.049323 0.000000 -0.049224 2 H 0.000000 0.000000 -0.050497 -0.002318 0.000000 0.002280 3 H 0.000000 0.000000 -0.046578 0.002112 0.000000 -0.002161 4 C 0.000010 0.000000 0.000020 0.000000 -0.000001 -0.000002 5 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 6 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 7 C 0.000018 0.000000 0.000009 0.000000 -0.000002 0.000000 8 H 0.000000 0.000000 0.000000 0.000000 0.000001 0.000000 9 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000000 10 C 0.529065 -0.049372 0.000000 0.000000 -0.049273 0.000000 11 H -0.050416 -0.002318 0.000000 0.000000 0.002278 0.000000 12 H -0.046828 0.002116 0.000000 0.000000 -0.002149 0.000000 13 C 5.206531 0.394956 0.000000 0.000000 0.394527 0.000000 14 H 0.394956 0.467414 0.000000 0.000000 -0.022809 0.000000 15 C 0.000000 0.000000 5.207561 0.394939 0.000000 0.394468 16 H 0.000000 0.000000 0.394939 0.467308 0.000000 -0.022793 17 H 0.394527 -0.022809 0.000000 0.000000 0.467624 0.000000 18 H 0.000000 0.000000 0.394468 -0.022793 0.000000 0.467573 Mulliken atomic charges: 1 1 C -0.434671 2 H 0.208558 3 H 0.225462 4 C -0.429529 5 H 0.219378 6 H 0.218292 7 C -0.428223 8 H 0.219114 9 H 0.218541 10 C -0.435071 11 H 0.208603 12 H 0.225594 13 C -0.427864 14 H 0.210014 15 C -0.427936 16 H 0.210073 17 H 0.209805 18 H 0.209860 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.000651 4 C 0.008141 7 C 0.009432 10 C -0.000874 13 C -0.008045 15 C -0.008003 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 3909.5531 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0484 Y= 0.0165 Z= -0.0299 Tot= 0.0593 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0671 YY= -41.5976 ZZ= -40.8564 XY= 0.0008 XZ= 0.7629 YZ= -1.1434 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.7733 YY= -0.7573 ZZ= -0.0161 XY= 0.0008 XZ= 0.7629 YZ= -1.1434 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 248.0556 YYY= -163.7368 ZZZ= -168.6397 XYY= 82.1167 XXY= -35.6251 XXZ= -46.1083 XZZ= 81.3159 YZZ= -50.8693 YYZ= -44.9956 XYZ= -1.2565 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1135.5729 YYYY= -2927.4805 ZZZZ= -1516.4155 XXXY= 183.8910 XXXZ= 250.3448 YYYX= 309.5058 YYYZ= -842.6976 ZZZX= 321.2703 ZZZY= -946.1470 XXYY= -654.8056 XXZZ= -402.9883 YYZZ= -655.4901 XXYZ= -282.6334 YYXZ= 85.3480 ZZXY= 94.5988 N-N= 1.738639438909D+02 E-N=-8.879797996778D+02 KE= 2.322721920887D+02 The theorems and results in mathematical physics are not theorems and results about Nature, but about our description of it. --Gerard 't Hooft Error termination request processed by link 9999. Error termination via Lnk1e in /apps/gaussian/g09_c01/g09/l9999.exe at Mon Jan 28 16:07:49 2013. Job cpu time: 0 days 0 hours 16 minutes 22.7 seconds. File lengths (MBytes): RWF= 9 Int= 0 D2E= 0 Chk= 2 Scr= 1