Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/81101/Gau-16890.inp" -scrdir="/home/scan-user-1/run/81101/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 16891. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, 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 D.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, 2013. ****************************************** Gaussian 09: ES64L-G09RevD.01 24-Apr-2013 21-Oct-2013 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.5466304.cx1b/rwf -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; -------------------------- Optimisation 1 5 hexadiene -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -3.02071 1.79733 -1.1453 H -3.96326 1.3379 -1.35844 H -2.66422 2.30193 -2.01891 C -3.19179 2.81252 0. H -3.89657 3.56316 -0.29106 C -3.70513 2.08632 1.25726 H -4.64769 2.50059 1.54857 H -3.82405 1.04458 1.04387 C -2.69073 2.26321 2.40239 H -2.87448 3.19177 2.9013 H -2.79516 1.45746 3.09864 C -1.26196 2.26317 1.82775 H -1.22159 1.62165 0.97234 C -0.87497 3.69522 1.41415 H -0.99871 3.80695 0.35721 H 0.14653 3.87805 1.67496 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(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.54 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A4 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A5 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A6 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4713 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4679 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4551 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4907 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4713 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 109.4712 estimate D2E/DX2 ! ! A20 A(9,12,14) 109.4712 estimate D2E/DX2 ! ! A21 A(13,12,14) 109.4712 estimate D2E/DX2 ! ! A22 A(12,14,15) 109.4712 estimate D2E/DX2 ! ! A23 A(12,14,16) 109.4712 estimate D2E/DX2 ! ! A24 A(15,14,16) 109.4712 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -60.0111 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 59.9889 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 59.9889 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 179.9889 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -120.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 0.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 120.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 0.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 120.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -120.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 84.6805 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -155.3314 estimate D2E/DX2 ! ! D13 D(4,6,9,12) -35.3294 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -35.3195 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 84.6686 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -155.3293 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -155.3195 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -35.3314 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 84.6706 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -32.4882 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 87.5118 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -152.496 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -32.496 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 87.504 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -152.496 estimate D2E/DX2 ! ! D26 D(9,12,14,15) -99.7268 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 140.2732 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 20.2732 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -99.7268 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.020712 1.797326 -1.145302 2 1 0 -3.963262 1.337902 -1.358442 3 1 0 -2.664223 2.301927 -2.018912 4 6 0 -3.191786 2.812519 0.000000 5 1 0 -3.896565 3.563165 -0.291061 6 6 0 -3.705128 2.086319 1.257264 7 1 0 -4.647690 2.500586 1.548572 8 1 0 -3.824047 1.044579 1.043871 9 6 0 -2.690733 2.263210 2.402389 10 1 0 -2.874479 3.191772 2.901298 11 1 0 -2.795163 1.457461 3.098638 12 6 0 -1.261962 2.263166 1.827746 13 1 0 -1.221590 1.621647 0.972337 14 6 0 -0.874969 3.695217 1.414145 15 1 0 -0.998713 3.806950 0.357214 16 1 0 0.146525 3.878050 1.674955 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747302 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 2.468915 2.468776 1.070000 0.000000 6 C 2.514810 2.732888 3.444314 1.540000 2.148263 7 H 3.224684 3.204840 4.086630 2.148263 2.253333 8 H 2.450399 2.424155 3.508098 2.148263 2.851417 9 C 3.593334 4.076687 4.421550 2.514810 3.224685 10 H 4.282620 4.771547 5.004448 2.943135 3.372499 11 H 4.263498 4.609156 5.188409 3.405151 4.139703 12 C 3.485573 4.278425 4.094461 2.714160 3.622220 13 H 2.784259 3.609683 3.389918 2.499057 3.538525 14 C 3.841481 4.773021 4.114435 2.854225 3.472062 15 H 3.222518 4.222348 3.268791 2.434350 2.979470 16 H 4.723839 5.704752 4.901951 3.883961 4.506768 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148221 2.334927 2.993685 1.070000 0.000000 11 H 2.148059 2.631098 2.334768 1.070000 1.747303 12 C 2.515111 3.405504 2.943415 1.540000 2.148263 13 H 2.542650 3.583677 2.666629 2.148263 2.986339 14 C 3.259289 3.959625 3.982467 2.514810 2.542266 15 H 3.330967 4.054744 4.010574 3.070636 3.220140 16 H 4.268489 4.989777 4.918564 3.344683 3.331870 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.650330 1.070000 0.000000 14 C 3.395911 1.540000 2.148263 0.000000 15 H 4.032708 2.148263 2.281140 1.070000 0.000000 16 H 4.066898 2.148263 2.730708 1.070000 1.747303 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.050042 -0.761054 -0.482725 2 1 0 2.895805 -0.105793 -0.497491 3 1 0 2.368302 -1.748341 -0.220283 4 6 0 1.029039 -0.258083 0.554663 5 1 0 1.483605 -0.240826 1.523152 6 6 0 0.571193 1.162980 0.177097 7 1 0 0.813682 1.838479 0.970697 8 1 0 1.068515 1.471755 -0.718576 9 6 0 -0.951429 1.167426 -0.053561 10 1 0 -1.453710 1.287832 0.883517 11 1 0 -1.210998 1.976483 -0.703908 12 6 0 -1.377557 -0.165301 -0.696875 13 1 0 -0.591919 -0.523627 -1.328756 14 6 0 -1.660968 -1.200802 0.407216 15 1 0 -0.814976 -1.846847 0.515948 16 1 0 -2.520228 -1.780113 0.140812 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9844189 2.7304420 2.0871627 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.4572984009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723786. 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. SCF Done: E(RHF) = -231.308773265 A.U. after 18 cycles NFock= 18 Conv=0.84D-08 -V/T= 2.0017 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.22050 -11.20253 -11.18308 -11.17709 -11.17422 Alpha occ. eigenvalues -- -11.16270 -1.10455 -1.01610 -0.95450 -0.86810 Alpha occ. eigenvalues -- -0.77911 -0.75386 -0.63915 -0.61317 -0.59886 Alpha occ. eigenvalues -- -0.56125 -0.54256 -0.53189 -0.49410 -0.46427 Alpha occ. eigenvalues -- -0.45786 -0.29916 -0.25926 Alpha virt. eigenvalues -- 0.03582 0.04275 0.26998 0.29063 0.30104 Alpha virt. eigenvalues -- 0.33652 0.34146 0.34968 0.36136 0.37857 Alpha virt. eigenvalues -- 0.38319 0.39717 0.40791 0.44925 0.46446 Alpha virt. eigenvalues -- 0.48922 0.51407 0.89104 0.94501 0.95238 Alpha virt. eigenvalues -- 0.98899 0.99311 1.01305 1.02682 1.04061 Alpha virt. eigenvalues -- 1.04381 1.06849 1.07255 1.08763 1.10400 Alpha virt. eigenvalues -- 1.16153 1.22076 1.23096 1.28512 1.30929 Alpha virt. eigenvalues -- 1.32517 1.36207 1.36617 1.38501 1.40462 Alpha virt. eigenvalues -- 1.41522 1.44125 1.45736 1.46888 1.56069 Alpha virt. eigenvalues -- 1.82353 1.91494 2.01948 2.26382 2.40296 Alpha virt. eigenvalues -- 2.64135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.474349 0.361314 0.376295 0.398427 -0.050239 -0.101070 2 H 0.361314 0.482289 -0.040931 -0.051184 0.006551 -0.005266 3 H 0.376295 -0.040931 0.528312 -0.059860 -0.000896 0.004870 4 C 0.398427 -0.051184 -0.059860 5.559679 0.363614 0.231171 5 H -0.050239 0.006551 -0.000896 0.363614 0.454309 -0.056888 6 C -0.101070 -0.005266 0.004870 0.231171 -0.056888 5.591417 7 H 0.002945 0.000129 -0.000113 -0.042446 0.000336 0.373480 8 H 0.005321 0.002388 0.000096 -0.052069 0.004299 0.377400 9 C 0.001564 0.000053 -0.000106 -0.082843 0.001110 0.240856 10 H -0.000035 0.000000 0.000002 0.000884 0.000196 -0.051470 11 H -0.000077 0.000000 0.000001 0.004274 -0.000040 -0.050494 12 C -0.004571 -0.000029 0.000128 -0.030358 -0.000168 -0.084821 13 H 0.008059 0.000221 -0.000102 0.006029 0.000376 -0.011000 14 C -0.001025 0.000002 0.000054 -0.008931 -0.000795 -0.006311 15 H 0.000001 0.000018 -0.000023 0.004505 0.000141 0.000475 16 H 0.000032 0.000000 -0.000002 0.000585 0.000015 -0.000055 7 8 9 10 11 12 1 C 0.002945 0.005321 0.001564 -0.000035 -0.000077 -0.004571 2 H 0.000129 0.002388 0.000053 0.000000 0.000000 -0.000029 3 H -0.000113 0.000096 -0.000106 0.000002 0.000001 0.000128 4 C -0.042446 -0.052069 -0.082843 0.000884 0.004274 -0.030358 5 H 0.000336 0.004299 0.001110 0.000196 -0.000040 -0.000168 6 C 0.373480 0.377400 0.240856 -0.051470 -0.050494 -0.084821 7 H 0.498644 -0.018823 -0.041312 -0.001697 0.000759 0.004057 8 H -0.018823 0.498085 -0.048650 0.002826 -0.003334 -0.000380 9 C -0.041312 -0.048650 5.540988 0.383432 0.358583 0.248818 10 H -0.001697 0.002826 0.383432 0.467733 -0.017209 -0.037588 11 H 0.000759 -0.003334 0.358583 -0.017209 0.526808 -0.046643 12 C 0.004057 -0.000380 0.248818 -0.037588 -0.046643 5.606873 13 H 0.000384 0.002830 -0.067352 0.003769 0.002672 0.360358 14 C 0.000253 -0.000112 -0.115193 0.000383 0.006068 0.327539 15 H -0.000007 0.000049 0.006533 -0.000167 -0.000201 -0.060259 16 H 0.000003 0.000002 0.001545 0.000382 -0.000039 -0.052706 13 14 15 16 1 C 0.008059 -0.001025 0.000001 0.000032 2 H 0.000221 0.000002 0.000018 0.000000 3 H -0.000102 0.000054 -0.000023 -0.000002 4 C 0.006029 -0.008931 0.004505 0.000585 5 H 0.000376 -0.000795 0.000141 0.000015 6 C -0.011000 -0.006311 0.000475 -0.000055 7 H 0.000384 0.000253 -0.000007 0.000003 8 H 0.002830 -0.000112 0.000049 0.000002 9 C -0.067352 -0.115193 0.006533 0.001545 10 H 0.003769 0.000383 -0.000167 0.000382 11 H 0.002672 0.006068 -0.000201 -0.000039 12 C 0.360358 0.327539 -0.060259 -0.052706 13 H 0.520192 -0.056274 -0.005169 0.004023 14 C -0.056274 5.613987 0.335326 0.368077 15 H -0.005169 0.335326 0.568519 -0.038277 16 H 0.004023 0.368077 -0.038277 0.485258 Mulliken charges: 1 1 C -0.471290 2 H 0.244445 3 H 0.192276 4 C -0.241479 5 H 0.278079 6 C -0.452294 7 H 0.223405 8 H 0.230072 9 C -0.428025 10 H 0.248559 11 H 0.218873 12 C -0.230253 13 H 0.230985 14 C -0.463046 15 H 0.188536 16 H 0.231156 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.034569 4 C 0.036601 6 C 0.001184 9 C 0.039407 12 C 0.000732 14 C -0.043354 Electronic spatial extent (au): = 663.0662 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 1.6896 Y= 0.9314 Z= 0.6399 Tot= 2.0327 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.2209 YY= -38.8578 ZZ= -41.0047 XY= 0.8790 XZ= 3.4558 YZ= -0.0023 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1931 YY= 1.1700 ZZ= -0.9769 XY= 0.8790 XZ= 3.4558 YZ= -0.0023 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 15.7811 YYY= 1.1669 ZZZ= 3.6356 XYY= -1.3127 XXY= 0.6933 XXZ= 2.5084 XZZ= 2.0429 YZZ= 4.4515 YYZ= 0.9909 XYZ= -2.2685 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -518.8139 YYYY= -286.1459 ZZZZ= -113.4335 XXXY= 7.3912 XXXZ= 10.0586 YYYX= 3.1946 YYYZ= -1.2113 ZZZX= 12.0529 ZZZY= 0.6552 XXYY= -129.7944 XXZZ= -116.1647 YYZZ= -67.2077 XXYZ= 0.3329 YYXZ= 2.9128 ZZXY= -0.2662 N-N= 2.204572984009D+02 E-N=-9.783335936409D+02 KE= 2.309171407505D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012861761 0.130218222 0.056144558 2 1 0.010259105 -0.050622054 0.018688595 3 1 0.002931443 0.000351551 -0.011051746 4 6 -0.062644856 -0.143691779 -0.073896766 5 1 0.040160018 0.051850213 -0.002666914 6 6 0.017385112 0.020148897 -0.013723062 7 1 -0.008979211 0.003785475 0.007800652 8 1 0.002303801 -0.010659167 -0.004137443 9 6 0.021479772 -0.027323510 0.047500048 10 1 0.002374897 0.004064450 0.004223372 11 1 -0.011076385 -0.008162394 0.009567023 12 6 -0.035367042 0.085709032 -0.045022779 13 1 -0.009058517 -0.008513781 -0.007852776 14 6 0.025007745 -0.084439273 0.002722973 15 1 0.019911575 -0.008079572 -0.019373487 16 1 -0.001825695 0.045363690 0.031077751 ------------------------------------------------------------------- Cartesian Forces: Max 0.143691779 RMS 0.042131655 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.100100707 RMS 0.025767106 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.00237 0.00237 Eigenvalues --- 0.02957 0.02957 0.04354 0.04356 0.05087 Eigenvalues --- 0.05087 0.05410 0.05410 0.08669 0.08671 Eigenvalues --- 0.11123 0.11123 0.12376 0.12378 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.23462 0.23462 0.28519 0.28519 0.28519 Eigenvalues --- 0.28519 0.28519 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 RFO step: Lambda=-1.58444966D-01 EMin= 2.36823998D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.617 Iteration 1 RMS(Cart)= 0.14401379 RMS(Int)= 0.01035777 Iteration 2 RMS(Cart)= 0.01126551 RMS(Int)= 0.00162663 Iteration 3 RMS(Cart)= 0.00012549 RMS(Int)= 0.00162373 Iteration 4 RMS(Cart)= 0.00000058 RMS(Int)= 0.00162373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00898 0.00000 0.01044 0.01044 2.03244 R2 2.02201 0.01017 0.00000 0.01182 0.01182 2.03383 R3 2.91018 -0.10010 0.00000 -0.13923 -0.13923 2.77095 R4 2.02201 0.01065 0.00000 0.01238 0.01238 2.03439 R5 2.91018 -0.00256 0.00000 -0.00356 -0.00356 2.90662 R6 2.02201 0.01150 0.00000 0.01337 0.01337 2.03538 R7 2.02201 0.01095 0.00000 0.01273 0.01273 2.03473 R8 2.91018 0.02437 0.00000 0.03389 0.03389 2.94407 R9 2.02201 0.00509 0.00000 0.00592 0.00592 2.02792 R10 2.02201 0.01345 0.00000 0.01564 0.01564 2.03765 R11 2.91018 0.01311 0.00000 0.01824 0.01824 2.92841 R12 2.02201 0.01104 0.00000 0.01284 0.01284 2.03484 R13 2.91018 -0.03690 0.00000 -0.05132 -0.05132 2.85886 R14 2.02201 0.01599 0.00000 0.01859 0.01859 2.04060 R15 2.02201 0.01358 0.00000 0.01579 0.01579 2.03780 A1 1.91063 0.00694 0.00000 0.03674 0.03085 1.94148 A2 1.91063 0.04126 0.00000 0.09159 0.08801 1.99864 A3 1.91063 0.01403 0.00000 0.03884 0.03512 1.94575 A4 1.91063 0.01125 0.00000 0.04444 0.04145 1.95208 A5 1.91063 0.01876 0.00000 0.03942 0.03724 1.94788 A6 1.91063 0.01035 0.00000 0.04006 0.03717 1.94780 A7 1.91063 -0.01021 0.00000 -0.01523 -0.01492 1.89572 A8 1.91063 -0.01185 0.00000 -0.01721 -0.01733 1.89330 A9 1.91063 0.03987 0.00000 0.06632 0.06648 1.97711 A10 1.91063 0.00678 0.00000 0.00690 0.00644 1.91707 A11 1.91063 -0.01511 0.00000 -0.02724 -0.02723 1.88341 A12 1.91063 -0.00948 0.00000 -0.01354 -0.01369 1.89694 A13 1.91057 -0.00240 0.00000 -0.00161 -0.00168 1.90889 A14 1.91035 -0.01205 0.00000 -0.02329 -0.02341 1.88695 A15 1.91097 0.02217 0.00000 0.03768 0.03769 1.94866 A16 1.91063 0.00163 0.00000 -0.00226 -0.00240 1.90823 A17 1.91063 -0.00817 0.00000 -0.01256 -0.01268 1.89796 A18 1.91063 -0.00119 0.00000 0.00204 0.00224 1.91287 A19 1.91063 -0.00493 0.00000 0.01787 0.01502 1.92566 A20 1.91063 0.09175 0.00000 0.15173 0.14874 2.05938 A21 1.91063 -0.02513 0.00000 -0.02564 -0.03117 1.87946 A22 1.91063 -0.00860 0.00000 -0.01018 -0.01160 1.89904 A23 1.91063 0.05893 0.00000 0.12067 0.11940 2.03003 A24 1.91063 -0.00589 0.00000 0.00156 -0.00074 1.90989 D1 -1.04739 -0.06118 0.00000 -0.20654 -0.20932 -1.25672 D2 1.04700 -0.03013 0.00000 -0.10613 -0.10760 0.93941 D3 1.04700 -0.01882 0.00000 -0.08168 -0.08021 0.96680 D4 3.14140 0.01223 0.00000 0.01874 0.02152 -3.12027 D5 -2.09440 -0.01336 0.00000 -0.04529 -0.04581 -2.14021 D6 0.00000 -0.01857 0.00000 -0.05671 -0.05713 -0.05712 D7 2.09440 -0.01302 0.00000 -0.04322 -0.04376 2.05064 D8 0.00000 0.01824 0.00000 0.05781 0.05827 0.05827 D9 2.09439 0.01303 0.00000 0.04639 0.04696 2.14135 D10 -2.09440 0.01858 0.00000 0.05988 0.06032 -2.03407 D11 1.47795 0.00054 0.00000 -0.00129 -0.00141 1.47654 D12 -2.71104 -0.00631 0.00000 -0.01930 -0.01930 -2.73035 D13 -0.61661 -0.00157 0.00000 -0.00799 -0.00825 -0.62486 D14 -0.61644 -0.00212 0.00000 -0.00657 -0.00637 -0.62282 D15 1.47775 -0.00897 0.00000 -0.02458 -0.02426 1.45348 D16 -2.71101 -0.00423 0.00000 -0.01328 -0.01321 -2.72422 D17 -2.71084 0.00464 0.00000 0.00995 0.00989 -2.70095 D18 -0.61665 -0.00221 0.00000 -0.00806 -0.00800 -0.62465 D19 1.47778 0.00253 0.00000 0.00325 0.00305 1.48083 D20 -0.56703 -0.00914 0.00000 -0.03213 -0.03376 -0.60078 D21 1.52737 0.01324 0.00000 0.04032 0.04171 1.56908 D22 -2.66156 -0.01478 0.00000 -0.04554 -0.04702 -2.70858 D23 -0.56716 0.00761 0.00000 0.02691 0.02845 -0.53871 D24 1.52723 -0.01105 0.00000 -0.03633 -0.03775 1.48949 D25 -2.66156 0.01134 0.00000 0.03613 0.03772 -2.62384 D26 -1.74056 -0.03780 0.00000 -0.13840 -0.13710 -1.87766 D27 2.44823 -0.06140 0.00000 -0.20797 -0.20839 2.23984 D28 0.35383 -0.00304 0.00000 -0.03930 -0.03889 0.31495 D29 -1.74056 -0.02664 0.00000 -0.10887 -0.11017 -1.85073 Item Value Threshold Converged? Maximum Force 0.100101 0.000450 NO RMS Force 0.025767 0.000300 NO Maximum Displacement 0.695850 0.001800 NO RMS Displacement 0.145418 0.001200 NO Predicted change in Energy=-8.761577D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.129983 1.849105 -1.170832 2 1 0 -3.948142 1.174006 -1.348610 3 1 0 -2.838177 2.354697 -2.075017 4 6 0 -3.350110 2.796070 -0.073153 5 1 0 -4.068785 3.553451 -0.335529 6 6 0 -3.737937 2.074112 1.228450 7 1 0 -4.688741 2.454331 1.562358 8 1 0 -3.817477 1.020082 1.023384 9 6 0 -2.707923 2.282531 2.378577 10 1 0 -2.923747 3.202428 2.887319 11 1 0 -2.806320 1.460760 3.069730 12 6 0 -1.255304 2.339244 1.841832 13 1 0 -1.142090 1.679566 0.998333 14 6 0 -0.695883 3.688640 1.448288 15 1 0 -0.630485 3.737785 0.371554 16 1 0 0.256607 3.954986 1.878027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075522 0.000000 3 H 1.076254 1.775872 0.000000 4 C 1.466322 2.148378 2.112899 0.000000 5 H 2.117517 2.588948 2.444836 1.076551 0.000000 6 C 2.485315 2.737812 3.435286 1.538117 2.178058 7 H 3.204116 3.265188 4.082280 2.140938 2.279120 8 H 2.444282 2.380571 3.512878 2.138915 2.885786 9 C 3.600597 4.081530 4.456082 2.585944 3.291437 10 H 4.282827 4.806971 5.034952 3.018494 3.438179 11 H 4.270589 4.572495 5.221930 3.457813 4.191534 12 C 3.582011 4.334521 4.224621 2.874729 3.759105 13 H 2.947158 3.692920 3.574632 2.696296 3.722388 14 C 4.021010 4.972244 4.333878 3.186908 3.817950 15 H 3.491927 4.531972 3.573869 2.912207 3.515089 16 H 5.019888 5.985395 5.269266 4.261290 4.875457 6 7 8 9 10 6 C 0.000000 7 H 1.077075 0.000000 8 H 1.076735 1.762573 0.000000 9 C 1.557934 2.149272 2.159036 0.000000 10 H 2.165144 2.330317 3.005935 1.073131 0.000000 11 H 2.152771 2.608230 2.324687 1.078277 1.755127 12 C 2.570992 3.446715 2.995794 1.549650 2.149845 13 H 2.635724 3.673842 2.755584 2.172665 3.010262 14 C 3.450959 4.180843 4.128692 2.625049 2.696403 15 H 3.627442 4.419809 4.238834 3.234448 3.445973 16 H 4.462737 5.177653 5.093353 3.440363 3.420478 11 12 13 14 15 11 H 0.000000 12 C 2.164513 0.000000 13 H 2.666124 1.076792 0.000000 14 C 3.470801 1.512844 2.106641 0.000000 15 H 4.147198 2.123213 2.211529 1.079838 0.000000 16 H 4.125874 2.213099 2.812073 1.078357 1.761696 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.030931 -0.898712 -0.443041 2 1 0 2.876762 -0.299442 -0.729734 3 1 0 2.335778 -1.888252 -0.149442 4 6 0 1.162829 -0.282836 0.565521 5 1 0 1.626397 -0.266568 1.537016 6 6 0 0.700989 1.119700 0.134940 7 1 0 1.001404 1.827305 0.889351 8 1 0 1.173204 1.361821 -0.801942 9 6 0 -0.842920 1.232749 -0.040349 10 1 0 -1.295424 1.434289 0.911612 11 1 0 -1.044977 2.051593 -0.712174 12 6 0 -1.450263 -0.072376 -0.614107 13 1 0 -0.763734 -0.532706 -1.304220 14 6 0 -1.901279 -1.135328 0.363345 15 1 0 -1.205600 -1.960361 0.325938 16 1 0 -2.905534 -1.506867 0.235733 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9860792 2.5125962 1.9274825 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0745791140 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.13D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999233 0.004580 -0.005828 0.038451 Ang= 4.49 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723341. 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. SCF Done: E(RHF) = -231.395547380 A.U. after 16 cycles NFock= 16 Conv=0.89D-08 -V/T= 2.0028 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.029087155 0.112244683 0.037636812 2 1 0.027516982 -0.042033823 0.018262291 3 1 -0.002835873 -0.002294201 -0.007787422 4 6 -0.041328343 -0.123014993 -0.051094451 5 1 0.040944300 0.044917444 0.000181059 6 6 0.010577146 0.016709806 -0.010562828 7 1 -0.005276952 -0.000940428 0.006573404 8 1 0.000867535 -0.005870787 -0.001113317 9 6 0.025550081 -0.016127609 0.033590511 10 1 0.001372354 0.002877766 0.003498246 11 1 -0.007567659 -0.002724564 0.005509969 12 6 -0.019091251 0.084148329 -0.053992624 13 1 -0.014231447 -0.003871096 -0.006116910 14 6 0.012397002 -0.093557984 0.006697908 15 1 0.019297799 -0.008806546 -0.006012757 16 1 -0.019104519 0.038344003 0.024730109 ------------------------------------------------------------------- Cartesian Forces: Max 0.123014993 RMS 0.037139446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.080538816 RMS 0.020351074 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.68D-02 DEPred=-8.76D-02 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 5.00D-01 DXNew= 5.0454D-01 1.5010D+00 Trust test= 9.90D-01 RLast= 5.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.590 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.21506814 RMS(Int)= 0.04397137 Iteration 2 RMS(Cart)= 0.06007949 RMS(Int)= 0.01022780 Iteration 3 RMS(Cart)= 0.00536585 RMS(Int)= 0.00926748 Iteration 4 RMS(Cart)= 0.00005038 RMS(Int)= 0.00926736 Iteration 5 RMS(Cart)= 0.00000134 RMS(Int)= 0.00926736 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00926736 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03244 0.00243 0.02087 0.00000 0.02087 2.05331 R2 2.03383 0.00470 0.02364 0.00000 0.02364 2.05746 R3 2.77095 -0.08054 -0.27846 0.00000 -0.27846 2.49248 R4 2.03439 0.00422 0.02476 0.00000 0.02476 2.05915 R5 2.90662 -0.00362 -0.00712 0.00000 -0.00712 2.89950 R6 2.03538 0.00636 0.02674 0.00000 0.02674 2.06211 R7 2.03473 0.00589 0.02545 0.00000 0.02545 2.06019 R8 2.94407 0.00496 0.06778 0.00000 0.06778 3.01185 R9 2.02792 0.00385 0.01183 0.00000 0.01183 2.03976 R10 2.03765 0.00630 0.03128 0.00000 0.03128 2.06893 R11 2.92841 -0.00682 0.03647 0.00000 0.03647 2.96488 R12 2.03484 0.00567 0.02567 0.00000 0.02567 2.06051 R13 2.85886 -0.05906 -0.10264 0.00000 -0.10264 2.75622 R14 2.04060 0.00676 0.03718 0.00000 0.03718 2.07778 R15 2.03780 0.00245 0.03159 0.00000 0.03159 2.06938 A1 1.94148 0.00028 0.06170 0.00000 0.02979 1.97128 A2 1.99864 0.03724 0.17601 0.00000 0.15038 2.14902 A3 1.94575 0.01147 0.07023 0.00000 0.04350 1.98925 A4 1.95208 0.00990 0.08290 0.00000 0.06646 2.01854 A5 1.94788 0.01619 0.07449 0.00000 0.06052 2.00839 A6 1.94780 0.00402 0.07434 0.00000 0.05802 2.00582 A7 1.89572 0.00030 -0.02983 0.00000 -0.02804 1.86767 A8 1.89330 -0.00200 -0.03467 0.00000 -0.03542 1.85788 A9 1.97711 0.00881 0.13295 0.00000 0.13369 2.11080 A10 1.91707 0.00103 0.01288 0.00000 0.01015 1.92722 A11 1.88341 -0.00609 -0.05445 0.00000 -0.05430 1.82911 A12 1.89694 -0.00211 -0.02738 0.00000 -0.02831 1.86863 A13 1.90889 0.00232 -0.00337 0.00000 -0.00380 1.90509 A14 1.88695 -0.00221 -0.04681 0.00000 -0.04746 1.83948 A15 1.94866 -0.00283 0.07538 0.00000 0.07535 2.02401 A16 1.90823 -0.00183 -0.00480 0.00000 -0.00562 1.90261 A17 1.89796 -0.00027 -0.02536 0.00000 -0.02600 1.87196 A18 1.91287 0.00482 0.00448 0.00000 0.00562 1.91849 A19 1.92566 -0.00472 0.03005 0.00000 0.01142 1.93707 A20 2.05938 0.04936 0.29749 0.00000 0.27863 2.33801 A21 1.87946 -0.01407 -0.06234 0.00000 -0.09039 1.78908 A22 1.89904 -0.00506 -0.02319 0.00000 -0.03467 1.86437 A23 2.03003 0.04263 0.23879 0.00000 0.22918 2.25921 A24 1.90989 -0.00353 -0.00149 0.00000 -0.01581 1.89408 D1 -1.25672 -0.05914 -0.41865 0.00000 -0.42938 -1.68610 D2 0.93941 -0.03347 -0.21520 0.00000 -0.22038 0.71903 D3 0.96680 -0.01728 -0.16041 0.00000 -0.15523 0.81156 D4 -3.12027 0.00839 0.04304 0.00000 0.05377 -3.06649 D5 -2.14021 -0.01446 -0.09163 0.00000 -0.09368 -2.23389 D6 -0.05712 -0.01421 -0.11425 0.00000 -0.11579 -0.17292 D7 2.05064 -0.01259 -0.08752 0.00000 -0.08977 1.96086 D8 0.05827 0.01436 0.11654 0.00000 0.11839 0.17666 D9 2.14135 0.01461 0.09392 0.00000 0.09628 2.23763 D10 -2.03407 0.01623 0.12065 0.00000 0.12230 -1.91177 D11 1.47654 -0.00090 -0.00283 0.00000 -0.00359 1.47295 D12 -2.73035 -0.00307 -0.03861 0.00000 -0.03861 -2.76896 D13 -0.62486 -0.00029 -0.01650 0.00000 -0.01800 -0.64286 D14 -0.62282 -0.00261 -0.01275 0.00000 -0.01156 -0.63437 D15 1.45348 -0.00478 -0.04852 0.00000 -0.04658 1.40691 D16 -2.72422 -0.00199 -0.02642 0.00000 -0.02596 -2.75018 D17 -2.70095 0.00080 0.01978 0.00000 0.01933 -2.68162 D18 -0.62465 -0.00137 -0.01600 0.00000 -0.01569 -0.64034 D19 1.48083 0.00141 0.00611 0.00000 0.00492 1.48576 D20 -0.60078 -0.00845 -0.06752 0.00000 -0.07541 -0.67620 D21 1.56908 0.00777 0.08342 0.00000 0.08989 1.65897 D22 -2.70858 -0.00937 -0.09404 0.00000 -0.10105 -2.80962 D23 -0.53871 0.00685 0.05690 0.00000 0.06425 -0.47446 D24 1.48949 -0.00983 -0.07550 0.00000 -0.08213 1.40735 D25 -2.62384 0.00638 0.07544 0.00000 0.08317 -2.54067 D26 -1.87766 -0.02854 -0.27421 0.00000 -0.26541 -2.14308 D27 2.23984 -0.05141 -0.41678 0.00000 -0.41618 1.82366 D28 0.31495 -0.00927 -0.07777 0.00000 -0.07837 0.23658 D29 -1.85073 -0.03214 -0.22034 0.00000 -0.22914 -2.07987 Item Value Threshold Converged? Maximum Force 0.080539 0.000450 NO RMS Force 0.020351 0.000300 NO Maximum Displacement 1.145809 0.001800 NO RMS Displacement 0.257475 0.001200 NO Predicted change in Energy=-1.099549D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.361786 1.934594 -1.210036 2 1 0 -3.819608 0.956485 -1.329741 3 1 0 -3.194326 2.443728 -2.157740 4 6 0 -3.644622 2.745244 -0.208776 5 1 0 -4.390412 3.511530 -0.418415 6 6 0 -3.783608 2.064788 1.159396 7 1 0 -4.740606 2.381167 1.577521 8 1 0 -3.787091 0.990962 0.971168 9 6 0 -2.723951 2.332868 2.319339 10 1 0 -2.997580 3.233393 2.847797 11 1 0 -2.814543 1.479148 2.998756 12 6 0 -1.231950 2.496506 1.862441 13 1 0 -0.991544 1.801341 1.057535 14 6 0 -0.388924 3.645028 1.550163 15 1 0 -0.024149 3.502000 0.522831 16 1 0 0.410202 4.103012 2.142473 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086566 0.000000 3 H 1.088763 1.813409 0.000000 4 C 1.318966 2.118216 2.022904 0.000000 5 H 2.042415 2.772108 2.365602 1.089653 0.000000 6 C 2.410205 2.724965 3.390316 1.534350 2.225030 7 H 3.141822 3.366026 4.043152 2.127108 2.320370 8 H 2.414327 2.301397 3.500281 2.118979 2.940782 9 C 3.608593 4.051010 4.503086 2.721958 3.414913 10 H 4.276159 4.828237 5.071261 3.162214 3.561669 11 H 4.268587 4.474284 5.259668 3.546871 4.276797 12 C 3.780484 4.388356 4.473876 3.189483 4.025973 13 H 3.282938 3.796158 3.950052 3.087608 4.081112 14 C 4.402521 5.224146 4.802286 3.808287 4.461505 15 H 4.074237 4.931244 4.284323 3.770379 4.466574 16 H 5.492653 6.312542 5.851297 4.879908 5.473014 6 7 8 9 10 6 C 0.000000 7 H 1.091224 0.000000 8 H 1.090204 1.791515 0.000000 9 C 1.593803 2.149308 2.179116 0.000000 10 H 2.198677 2.319058 3.028790 1.079392 0.000000 11 H 2.159932 2.557981 2.301149 1.094830 1.770217 12 C 2.681718 3.522095 3.096737 1.568949 2.152064 13 H 2.806315 3.829106 2.911917 2.208145 3.046308 14 C 3.764802 4.531581 4.350500 2.786709 2.942513 15 H 4.074840 4.961210 4.545993 3.447208 3.784034 16 H 4.765379 5.460287 5.354818 3.603832 3.587018 11 12 13 14 15 11 H 0.000000 12 C 2.197916 0.000000 13 H 2.682438 1.090377 0.000000 14 C 3.559928 1.458531 2.001253 0.000000 15 H 4.243635 2.065031 2.028300 1.099513 0.000000 16 H 4.244628 2.314290 2.905110 1.095071 1.781324 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.062680 -1.020364 -0.354554 2 1 0 2.724355 -0.592081 -1.102475 3 1 0 2.401470 -1.990010 0.006575 4 6 0 1.439772 -0.297177 0.555752 5 1 0 1.926328 -0.243069 1.529240 6 6 0 0.860913 1.029799 0.047534 7 1 0 1.225757 1.813228 0.713791 8 1 0 1.254318 1.172817 -0.959106 9 6 0 -0.714187 1.261025 -0.028648 10 1 0 -1.071429 1.586570 0.936487 11 1 0 -0.854454 2.070403 -0.752446 12 6 0 -1.571945 0.015542 -0.446530 13 1 0 -1.069750 -0.561560 -1.223496 14 6 0 -2.291537 -1.013280 0.295781 15 1 0 -1.882726 -1.982083 -0.025502 16 1 0 -3.368045 -1.127483 0.460916 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2601450 2.1174116 1.6790644 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.7165050805 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.06D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998945 0.014190 -0.010989 0.042261 Ang= 5.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722718. 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. SCF Done: E(RHF) = -231.503161391 A.U. after 16 cycles NFock= 16 Conv=0.44D-08 -V/T= 2.0034 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.020932705 0.023891441 -0.054037473 2 1 0.042481236 -0.013306662 0.016515362 3 1 -0.010550272 -0.009621721 -0.002709912 4 6 -0.034725024 -0.038750114 0.037636923 5 1 0.042026605 0.032731479 0.005558291 6 6 -0.002804343 0.007262496 0.001914347 7 1 0.002483072 -0.008545409 0.003622578 8 1 -0.001677594 0.003261941 0.004020816 9 6 0.026811839 0.003213293 0.019058843 10 1 -0.001736312 -0.000445457 0.002274250 11 1 -0.000862612 0.007492353 -0.002030149 12 6 0.010539456 0.057811278 -0.065548764 13 1 -0.022796279 -0.001080524 -0.000094386 14 6 -0.001452884 -0.085852001 0.010957751 15 1 0.011424000 -0.001493383 0.015335945 16 1 -0.038228182 0.023430993 0.007525576 ------------------------------------------------------------------- Cartesian Forces: Max 0.085852001 RMS 0.026193835 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073902802 RMS 0.016958325 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.00237 0.00263 Eigenvalues --- 0.01104 0.01474 0.01910 0.02363 0.03281 Eigenvalues --- 0.03690 0.05261 0.05337 0.09609 0.10327 Eigenvalues --- 0.12966 0.13103 0.13489 0.14211 0.15041 Eigenvalues --- 0.16000 0.16002 0.16211 0.19559 0.22157 Eigenvalues --- 0.22482 0.22793 0.26937 0.28519 0.28519 Eigenvalues --- 0.28545 0.35962 0.37179 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.40272 RFO step: Lambda=-1.10657430D-01 EMin= 2.32959783D-03 Quartic linear search produced a step of 0.50539. Iteration 1 RMS(Cart)= 0.16898284 RMS(Int)= 0.05853788 Iteration 2 RMS(Cart)= 0.05100658 RMS(Int)= 0.01192799 Iteration 3 RMS(Cart)= 0.01002461 RMS(Int)= 0.00824378 Iteration 4 RMS(Cart)= 0.00022274 RMS(Int)= 0.00824027 Iteration 5 RMS(Cart)= 0.00000471 RMS(Int)= 0.00824027 Iteration 6 RMS(Cart)= 0.00000012 RMS(Int)= 0.00824027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05331 -0.00774 0.01055 -0.02434 -0.01379 2.03952 R2 2.05746 -0.00376 0.01195 -0.01665 -0.00470 2.05276 R3 2.49248 0.03231 -0.14073 0.18381 0.04308 2.53556 R4 2.05915 -0.00682 0.01251 -0.02373 -0.01121 2.04793 R5 2.89950 -0.00323 -0.00360 -0.00609 -0.00969 2.88981 R6 2.06211 -0.00327 0.01351 -0.01670 -0.00319 2.05893 R7 2.06019 -0.00390 0.01286 -0.01763 -0.00477 2.05542 R8 3.01185 -0.01943 0.03426 -0.07499 -0.04074 2.97111 R9 2.03976 0.00118 0.00598 -0.00166 0.00432 2.04408 R10 2.06893 -0.00703 0.01581 -0.02654 -0.01073 2.05820 R11 2.96488 -0.03001 0.01843 -0.09230 -0.07387 2.89102 R12 2.06051 -0.00427 0.01297 -0.01850 -0.00553 2.05499 R13 2.75622 -0.07390 -0.05187 -0.16089 -0.21276 2.54347 R14 2.07778 -0.01034 0.01879 -0.03589 -0.01710 2.06068 R15 2.06938 -0.01403 0.01596 -0.04186 -0.02590 2.04349 A1 1.97128 -0.00663 0.01506 0.00634 -0.01002 1.96126 A2 2.14902 0.01669 0.07600 0.04991 0.09581 2.24483 A3 1.98925 0.01074 0.02198 0.06225 0.05383 2.04308 A4 2.01854 0.00811 0.03359 0.05687 0.07508 2.09362 A5 2.00839 0.01644 0.03058 0.05455 0.06914 2.07753 A6 2.00582 -0.00756 0.02932 -0.01084 0.00000 2.00582 A7 1.86767 0.01251 -0.01417 0.05675 0.04276 1.91043 A8 1.85788 0.01027 -0.01790 0.04776 0.02929 1.88716 A9 2.11080 -0.02794 0.06757 -0.13200 -0.06387 2.04693 A10 1.92722 -0.00565 0.00513 -0.02304 -0.01944 1.90778 A11 1.82911 0.00439 -0.02744 0.02567 -0.00113 1.82798 A12 1.86863 0.00645 -0.01431 0.02567 0.01144 1.88007 A13 1.90509 0.00633 -0.00192 0.01987 0.01811 1.92320 A14 1.83948 0.00811 -0.02399 0.03942 0.01536 1.85484 A15 2.02401 -0.02598 0.03808 -0.10750 -0.06916 1.95485 A16 1.90261 -0.00482 -0.00284 -0.01188 -0.01547 1.88714 A17 1.87196 0.00968 -0.01314 0.04180 0.02845 1.90041 A18 1.91849 0.00708 0.00284 0.02056 0.02364 1.94213 A19 1.93707 -0.00655 0.00577 -0.01441 -0.01761 1.91946 A20 2.33801 -0.00677 0.14082 -0.10242 0.03029 2.36830 A21 1.78908 0.01592 -0.04568 0.11179 0.05584 1.84492 A22 1.86437 0.00966 -0.01752 0.07162 0.04103 1.90539 A23 2.25921 0.00854 0.11583 -0.01989 0.08408 2.34330 A24 1.89408 -0.00186 -0.00799 0.02660 0.00406 1.89814 D1 -1.68610 -0.04970 -0.21701 -0.35785 -0.58288 -2.26899 D2 0.71903 -0.03202 -0.11138 -0.23889 -0.34924 0.36979 D3 0.81156 -0.01808 -0.07845 -0.16024 -0.23971 0.57185 D4 -3.06649 -0.00040 0.02718 -0.04128 -0.00607 -3.07257 D5 -2.23389 -0.01400 -0.04735 -0.08037 -0.12778 -2.36166 D6 -0.17292 -0.00914 -0.05852 -0.05471 -0.11198 -0.28490 D7 1.96086 -0.01140 -0.04537 -0.07270 -0.11735 1.84351 D8 0.17666 0.01014 0.05983 0.06631 0.12481 0.30148 D9 2.23763 0.01500 0.04866 0.09197 0.14061 2.37824 D10 -1.91177 0.01274 0.06181 0.07398 0.13524 -1.77654 D11 1.47295 -0.00069 -0.00182 -0.00556 -0.00757 1.46538 D12 -2.76896 0.00107 -0.01952 0.01112 -0.00831 -2.77727 D13 -0.64286 -0.00013 -0.00910 -0.00063 -0.01009 -0.65295 D14 -0.63437 -0.00268 -0.00584 -0.01601 -0.02167 -0.65604 D15 1.40691 -0.00093 -0.02354 0.00067 -0.02241 1.38450 D16 -2.75018 -0.00212 -0.01312 -0.01107 -0.02420 -2.77438 D17 -2.68162 -0.00129 0.00977 -0.01380 -0.00411 -2.68573 D18 -0.64034 0.00046 -0.00793 0.00289 -0.00485 -0.64519 D19 1.48576 -0.00073 0.00249 -0.00886 -0.00664 1.47912 D20 -0.67620 -0.00585 -0.03811 -0.03073 -0.07068 -0.74687 D21 1.65897 0.00518 0.04543 0.02056 0.06730 1.72627 D22 -2.80962 -0.00402 -0.05107 -0.01634 -0.06865 -2.87827 D23 -0.47446 0.00700 0.03247 0.03495 0.06933 -0.40513 D24 1.40735 -0.00775 -0.04151 -0.03764 -0.08080 1.32655 D25 -2.54067 0.00328 0.04203 0.01365 0.05718 -2.48350 D26 -2.14308 -0.01678 -0.13414 -0.13330 -0.26420 -2.40727 D27 1.82366 -0.03704 -0.21034 -0.25664 -0.46977 1.35388 D28 0.23658 -0.01246 -0.03961 -0.11531 -0.15212 0.08446 D29 -2.07987 -0.03272 -0.11581 -0.23865 -0.35770 -2.43756 Item Value Threshold Converged? Maximum Force 0.073903 0.000450 NO RMS Force 0.016958 0.000300 NO Maximum Displacement 1.017475 0.001800 NO RMS Displacement 0.207705 0.001200 NO Predicted change in Energy=-1.104048D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.242260 2.045530 -1.171943 2 1 0 -3.281183 0.977486 -1.322247 3 1 0 -3.073938 2.587542 -2.098164 4 6 0 -3.660877 2.758303 -0.115044 5 1 0 -4.300886 3.620269 -0.262866 6 6 0 -3.824328 2.058139 1.234616 7 1 0 -4.765790 2.363377 1.690214 8 1 0 -3.840999 0.984824 1.059210 9 6 0 -2.736607 2.346754 2.332578 10 1 0 -2.974590 3.258798 2.863211 11 1 0 -2.789531 1.519838 3.039442 12 6 0 -1.335496 2.474636 1.731738 13 1 0 -1.179586 1.700120 0.984496 14 6 0 -0.529331 3.491946 1.375728 15 1 0 -0.053020 3.255141 0.423800 16 1 0 0.103926 4.179092 1.919941 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079270 0.000000 3 H 1.086275 1.799243 0.000000 4 C 1.341760 2.184677 2.075192 0.000000 5 H 2.104023 3.024299 2.437262 1.083720 0.000000 6 C 2.475982 2.828492 3.456989 1.529224 2.215809 7 H 3.257931 3.633135 4.155047 2.153081 2.368635 8 H 2.541974 2.446383 3.622996 2.134606 2.984117 9 C 3.553602 3.940712 4.450084 2.648490 3.287117 10 H 4.222101 4.776656 5.007564 3.097013 3.414979 11 H 4.268147 4.422692 5.255081 3.499117 4.195384 12 C 3.500177 3.918415 4.207502 2.983029 3.752926 13 H 3.004023 3.203119 3.725436 2.912995 3.871097 14 C 3.992835 4.601551 4.400102 3.545026 4.114132 15 H 3.765740 4.319424 3.991483 3.681552 4.318471 16 H 5.030785 5.676357 5.364422 4.509273 4.947655 6 7 8 9 10 6 C 0.000000 7 H 1.089537 0.000000 8 H 1.087682 1.775898 0.000000 9 C 1.572246 2.128496 2.167026 0.000000 10 H 2.194529 2.320798 3.029198 1.081679 0.000000 11 H 2.148947 2.537238 2.305026 1.089150 1.757636 12 C 2.571941 3.432349 2.991551 1.529861 2.140507 13 H 2.680559 3.714675 2.756873 2.158652 3.030031 14 C 3.596209 4.395470 4.165692 2.664412 2.871629 15 H 4.038935 4.960771 4.461711 3.416173 3.806088 16 H 4.516557 5.202282 5.148460 3.405343 3.348725 11 12 13 14 15 11 H 0.000000 12 C 2.176223 0.000000 13 H 2.616721 1.087453 0.000000 14 C 3.430110 1.345944 1.945902 0.000000 15 H 4.164295 1.991139 2.000405 1.090466 0.000000 16 H 4.086197 2.238868 2.944107 1.081366 1.765434 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.910719 -1.075377 -0.295071 2 1 0 2.281612 -0.915524 -1.295924 3 1 0 2.250531 -2.017175 0.126283 4 6 0 1.382361 -0.181702 0.554931 5 1 0 1.748622 -0.121098 1.573081 6 6 0 0.806239 1.121058 -0.001330 7 1 0 1.139386 1.956833 0.613149 8 1 0 1.177922 1.249649 -1.015414 9 6 0 -0.759609 1.255898 -0.044880 10 1 0 -1.132384 1.589907 0.914030 11 1 0 -0.979129 2.027760 -0.781282 12 6 0 -1.438934 -0.066155 -0.407051 13 1 0 -0.899745 -0.551146 -1.217368 14 6 0 -2.041198 -1.058061 0.274832 15 1 0 -1.731995 -2.017551 -0.140967 16 1 0 -3.012289 -1.175623 0.735823 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9825285 2.4716019 1.8555701 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.9635825384 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 1.00D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999743 0.019122 -0.003725 -0.011595 Ang= 2.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723125. 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. SCF Done: E(RHF) = -231.599517835 A.U. after 14 cycles NFock= 14 Conv=0.74D-08 -V/T= 2.0026 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.018095867 0.035837299 -0.014929331 2 1 0.022387815 0.001035632 0.020060811 3 1 -0.008935462 -0.005393315 0.000992933 4 6 -0.023080204 -0.050651427 -0.003661685 5 1 0.032287987 0.016667432 0.002605540 6 6 -0.001412297 0.004065313 0.000187150 7 1 0.000272528 -0.005742608 -0.002726994 8 1 -0.000719711 0.002393999 0.001624779 9 6 0.021711149 0.007601011 0.021454189 10 1 -0.002478757 0.000221507 0.000569976 11 1 0.000304580 0.003426333 -0.000151982 12 6 -0.020267815 0.004347763 -0.050027284 13 1 -0.015647983 -0.003443594 0.004684239 14 6 0.038417183 -0.034112370 0.003500875 15 1 0.009677132 0.004660060 0.009876919 16 1 -0.034420278 0.019086965 0.005939865 ------------------------------------------------------------------- Cartesian Forces: Max 0.050651427 RMS 0.018271075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.031925729 RMS 0.009691828 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.64D-02 DEPred=-1.10D-01 R= 8.73D-01 TightC=F SS= 1.41D+00 RLast= 1.09D+00 DXNew= 8.4853D-01 3.2775D+00 Trust test= 8.73D-01 RLast= 1.09D+00 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.00237 0.00325 Eigenvalues --- 0.00589 0.00779 0.01157 0.01868 0.03588 Eigenvalues --- 0.04038 0.05321 0.05394 0.08999 0.09817 Eigenvalues --- 0.12692 0.13188 0.13494 0.14747 0.15456 Eigenvalues --- 0.15999 0.16078 0.17796 0.18810 0.20803 Eigenvalues --- 0.22088 0.22739 0.23848 0.28226 0.28519 Eigenvalues --- 0.28581 0.36722 0.37181 0.37202 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37238 0.44297 RFO step: Lambda=-5.54792621D-02 EMin= 2.34451047D-03 Quartic linear search produced a step of 0.81703. Iteration 1 RMS(Cart)= 0.12347276 RMS(Int)= 0.09358608 Iteration 2 RMS(Cart)= 0.05924122 RMS(Int)= 0.04079691 Iteration 3 RMS(Cart)= 0.03759752 RMS(Int)= 0.00856212 Iteration 4 RMS(Cart)= 0.00387792 RMS(Int)= 0.00769039 Iteration 5 RMS(Cart)= 0.00005141 RMS(Int)= 0.00769018 Iteration 6 RMS(Cart)= 0.00000069 RMS(Int)= 0.00769018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03952 -0.00463 -0.01127 -0.00595 -0.01721 2.02231 R2 2.05276 -0.00492 -0.00384 -0.01500 -0.01884 2.03392 R3 2.53556 -0.02300 0.03519 -0.10525 -0.07006 2.46550 R4 2.04793 -0.00617 -0.00916 -0.01378 -0.02294 2.02500 R5 2.88981 -0.00513 -0.00791 -0.01266 -0.02057 2.86924 R6 2.05893 -0.00298 -0.00260 -0.01013 -0.01273 2.04620 R7 2.05542 -0.00261 -0.00389 -0.00740 -0.01130 2.04412 R8 2.97111 -0.00444 -0.03328 0.01013 -0.02315 2.94796 R9 2.04408 0.00101 0.00353 -0.00152 0.00202 2.04609 R10 2.05820 -0.00271 -0.00877 -0.00324 -0.01201 2.04618 R11 2.89102 -0.01094 -0.06035 0.01414 -0.04621 2.84481 R12 2.05499 -0.00301 -0.00452 -0.00810 -0.01261 2.04237 R13 2.54347 -0.00475 -0.17383 0.17339 -0.00044 2.54303 R14 2.06068 -0.00541 -0.01397 -0.00750 -0.02147 2.03921 R15 2.04349 -0.00504 -0.02116 0.00195 -0.01921 2.02428 A1 1.96126 0.00551 -0.00818 0.08204 0.05158 2.01284 A2 2.24483 -0.01164 0.07828 -0.14019 -0.08414 2.16069 A3 2.04308 0.00887 0.04398 0.04306 0.06481 2.10789 A4 2.09362 -0.00290 0.06134 -0.03405 0.00748 2.10110 A5 2.07753 0.01020 0.05649 0.01592 0.05244 2.12998 A6 2.00582 -0.00093 0.00000 0.04389 0.02325 2.02907 A7 1.91043 0.00185 0.03494 -0.03020 0.00474 1.91517 A8 1.88716 0.00472 0.02393 0.00747 0.03143 1.91859 A9 2.04693 -0.01107 -0.05219 -0.01058 -0.06215 1.98478 A10 1.90778 -0.00332 -0.01589 -0.00888 -0.02565 1.88213 A11 1.82798 0.00492 -0.00092 0.03327 0.03270 1.86068 A12 1.88007 0.00291 0.00934 0.00909 0.01903 1.89909 A13 1.92320 -0.00057 0.01480 -0.02355 -0.00824 1.91496 A14 1.85484 0.00345 0.01255 0.00847 0.02105 1.87589 A15 1.95485 -0.00612 -0.05651 0.02327 -0.03294 1.92191 A16 1.88714 -0.00157 -0.01264 0.00329 -0.00974 1.87740 A17 1.90041 0.00480 0.02325 0.01337 0.03656 1.93697 A18 1.94213 0.00001 0.01931 -0.02620 -0.00693 1.93520 A19 1.91946 -0.00111 -0.01439 0.03057 0.01108 1.93054 A20 2.36830 -0.01759 0.02475 -0.11984 -0.09896 2.26934 A21 1.84492 0.02003 0.04562 0.12120 0.16388 2.00879 A22 1.90539 0.01884 0.03352 0.13875 0.15263 2.05802 A23 2.34330 -0.01180 0.06870 -0.12826 -0.07905 2.26425 A24 1.89814 0.00038 0.00332 0.05269 0.03587 1.93401 D1 -2.26899 -0.02903 -0.47623 -0.12635 -0.60573 -2.87471 D2 0.36979 -0.01522 -0.28534 -0.05710 -0.34048 0.02931 D3 0.57185 -0.01583 -0.19585 -0.17404 -0.37186 0.19999 D4 -3.07257 -0.00202 -0.00496 -0.10479 -0.10661 3.10401 D5 -2.36166 -0.00485 -0.10440 0.01287 -0.09154 -2.45320 D6 -0.28490 -0.00502 -0.09149 -0.01066 -0.10119 -0.38609 D7 1.84351 -0.00515 -0.09588 0.00000 -0.09559 1.74792 D8 0.30148 0.00753 0.10198 0.05742 0.15856 0.46004 D9 2.37824 0.00736 0.11488 0.03389 0.14891 2.52715 D10 -1.77654 0.00723 0.11049 0.04455 0.15451 -1.62203 D11 1.46538 -0.00102 -0.00618 -0.01978 -0.02596 1.43942 D12 -2.77727 -0.00124 -0.00679 -0.02325 -0.03003 -2.80729 D13 -0.65295 -0.00259 -0.00824 -0.03615 -0.04454 -0.69749 D14 -0.65604 -0.00025 -0.01771 0.00020 -0.01737 -0.67341 D15 1.38450 -0.00047 -0.01831 -0.00327 -0.02143 1.36306 D16 -2.77438 -0.00182 -0.01977 -0.01616 -0.03594 -2.81032 D17 -2.68573 -0.00017 -0.00336 -0.00994 -0.01330 -2.69903 D18 -0.64519 -0.00038 -0.00396 -0.01341 -0.01737 -0.66256 D19 1.47912 -0.00174 -0.00542 -0.02630 -0.03188 1.44724 D20 -0.74687 -0.00680 -0.05774 -0.06967 -0.12608 -0.87295 D21 1.72627 0.00512 0.05499 0.05597 0.10908 1.83535 D22 -2.87827 -0.00538 -0.05609 -0.06447 -0.11856 -2.99683 D23 -0.40513 0.00654 0.05665 0.06116 0.11661 -0.28852 D24 1.32655 -0.00650 -0.06602 -0.06111 -0.12566 1.20089 D25 -2.48350 0.00542 0.04671 0.06452 0.10951 -2.37399 D26 -2.40727 -0.01340 -0.21586 -0.16195 -0.37883 -2.78610 D27 1.35388 -0.03193 -0.38382 -0.33742 -0.72620 0.62768 D28 0.08446 -0.00652 -0.12429 -0.05851 -0.17784 -0.09337 D29 -2.43756 -0.02505 -0.29225 -0.23398 -0.52520 -2.96277 Item Value Threshold Converged? Maximum Force 0.031926 0.000450 NO RMS Force 0.009692 0.000300 NO Maximum Displacement 0.947517 0.001800 NO RMS Displacement 0.195637 0.001200 NO Predicted change in Energy=-8.087307D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.207067 2.136149 -1.119534 2 1 0 -2.945405 1.098555 -1.132928 3 1 0 -3.118361 2.645585 -2.063483 4 6 0 -3.673648 2.753472 -0.069093 5 1 0 -4.143649 3.711425 -0.167639 6 6 0 -3.855980 2.049749 1.263904 7 1 0 -4.775135 2.382000 1.729974 8 1 0 -3.929845 0.981623 1.109846 9 6 0 -2.710782 2.332708 2.284706 10 1 0 -2.892505 3.275269 2.785600 11 1 0 -2.743470 1.552415 3.034715 12 6 0 -1.380419 2.344383 1.580257 13 1 0 -1.267703 1.462695 0.965438 14 6 0 -0.587461 3.378833 1.245484 15 1 0 0.144414 3.223386 0.467885 16 1 0 -0.397479 4.293548 1.769577 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070162 0.000000 3 H 1.076305 1.813600 0.000000 4 C 1.304689 2.097816 2.073059 0.000000 5 H 2.065136 3.032270 2.404466 1.071582 0.000000 6 C 2.471706 2.734725 3.459856 1.518338 2.212066 7 H 3.261744 3.631989 4.147853 2.141940 2.401474 8 H 2.612561 2.452107 3.673866 2.143591 3.021506 9 C 3.445836 3.641209 4.378442 2.577697 3.157208 10 H 4.080026 4.482827 4.895009 3.005283 3.236852 11 H 4.220599 4.197144 5.227542 3.455632 4.108151 12 C 3.266324 3.370851 4.048210 2.854226 3.543923 13 H 2.926052 2.711166 3.741460 2.919748 3.822528 14 C 3.741645 4.051716 4.229937 3.412292 3.841095 15 H 3.864506 4.077314 4.169818 3.884168 4.362289 16 H 4.571118 5.012429 4.981098 4.060274 4.257401 6 7 8 9 10 6 C 0.000000 7 H 1.082801 0.000000 8 H 1.081704 1.749322 0.000000 9 C 1.559994 2.138156 2.166066 0.000000 10 H 2.178472 2.335931 3.024076 1.082746 0.000000 11 H 2.149603 2.553082 2.332041 1.082793 1.747140 12 C 2.513024 3.398224 2.928818 1.505407 2.146114 13 H 2.670748 3.705633 2.709112 2.140063 3.039473 14 C 3.528458 4.331861 4.115404 2.585121 2.774151 15 H 4.244316 5.148083 4.694380 3.499470 3.820650 16 H 4.153501 4.776972 4.886891 3.075975 2.879991 11 12 13 14 15 11 H 0.000000 12 C 2.144894 0.000000 13 H 2.543196 1.080778 0.000000 14 C 3.344477 1.345713 2.052496 0.000000 15 H 4.209588 2.082098 2.311204 1.079103 0.000000 16 H 3.823357 2.191178 3.068820 1.071201 1.770112 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.764417 -1.122713 -0.268440 2 1 0 1.781655 -1.045524 -1.335675 3 1 0 2.170923 -2.034487 0.133872 4 6 0 1.354693 -0.168759 0.521694 5 1 0 1.581376 -0.197276 1.568637 6 6 0 0.821150 1.147764 -0.014449 7 1 0 1.172512 1.963812 0.604476 8 1 0 1.187290 1.312277 -1.018919 9 6 0 -0.736328 1.235536 -0.026123 10 1 0 -1.093625 1.519132 0.955840 11 1 0 -1.012496 2.024195 -0.714737 12 6 0 -1.325962 -0.081661 -0.454580 13 1 0 -0.858485 -0.429702 -1.364753 14 6 0 -1.936679 -1.034284 0.273758 15 1 0 -1.989926 -2.029727 -0.139427 16 1 0 -2.586969 -0.937997 1.119526 --------------------------------------------------------------------- Rotational constants (GHZ): 4.9100833 2.7332552 2.0036572 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.0520629683 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.46D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999930 0.002927 -0.007473 0.008724 Ang= 1.36 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723515. 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. SCF Done: E(RHF) = -231.666720586 A.U. after 13 cycles NFock= 13 Conv=0.61D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000682894 0.003560823 -0.023052031 2 1 0.006430135 -0.001408692 0.004426136 3 1 -0.001066709 -0.001824982 -0.000049951 4 6 -0.024829109 -0.013484857 0.013035807 5 1 0.011899523 0.008864193 0.002694356 6 6 0.002002165 0.005753011 0.001038075 7 1 -0.002936208 -0.002033057 -0.000930609 8 1 0.001118312 -0.001225371 -0.001761409 9 6 0.009469243 0.008193834 0.014335600 10 1 0.000660645 0.001432995 -0.000458940 11 1 0.000098169 -0.000824433 0.002491854 12 6 0.002549287 0.024866343 -0.035854393 13 1 0.004321114 0.000196538 0.003061343 14 6 0.010174074 -0.034283914 0.016026829 15 1 0.000136539 -0.003419218 0.002629187 16 1 -0.020710074 0.005636787 0.002368146 ------------------------------------------------------------------- Cartesian Forces: Max 0.035854393 RMS 0.011361779 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.036007463 RMS 0.007335518 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.72D-02 DEPred=-8.09D-02 R= 8.31D-01 TightC=F SS= 1.41D+00 RLast= 1.38D+00 DXNew= 1.4270D+00 4.1413D+00 Trust test= 8.31D-01 RLast= 1.38D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.00239 0.00276 Eigenvalues --- 0.00308 0.00416 0.00531 0.02530 0.03885 Eigenvalues --- 0.04205 0.05334 0.05442 0.08720 0.09341 Eigenvalues --- 0.12467 0.12824 0.12922 0.15583 0.15797 Eigenvalues --- 0.15958 0.16016 0.17101 0.18716 0.20450 Eigenvalues --- 0.21980 0.22773 0.24739 0.28519 0.28563 Eigenvalues --- 0.29613 0.36955 0.37185 0.37193 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37233 Eigenvalues --- 0.37368 0.46952 RFO step: Lambda=-3.02551266D-02 EMin= 2.32799637D-03 Quartic linear search produced a step of 0.47051. Iteration 1 RMS(Cart)= 0.16825966 RMS(Int)= 0.06025282 Iteration 2 RMS(Cart)= 0.05187034 RMS(Int)= 0.01923986 Iteration 3 RMS(Cart)= 0.01960551 RMS(Int)= 0.00560046 Iteration 4 RMS(Cart)= 0.00095937 RMS(Int)= 0.00550463 Iteration 5 RMS(Cart)= 0.00000521 RMS(Int)= 0.00550463 Iteration 6 RMS(Cart)= 0.00000006 RMS(Int)= 0.00550463 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02231 0.00288 -0.00810 0.00923 0.00113 2.02345 R2 2.03392 -0.00091 -0.00886 -0.00190 -0.01076 2.02316 R3 2.46550 0.01704 -0.03296 0.07428 0.04132 2.50682 R4 2.02500 0.00246 -0.01079 0.00860 -0.00220 2.02280 R5 2.86924 -0.00023 -0.00968 -0.00040 -0.01008 2.85917 R6 2.04620 0.00147 -0.00599 0.00556 -0.00043 2.04576 R7 2.04412 0.00138 -0.00531 0.00501 -0.00031 2.04382 R8 2.94796 0.00825 -0.01089 0.03269 0.02179 2.96975 R9 2.04609 0.00092 0.00095 0.00341 0.00436 2.05045 R10 2.04618 0.00232 -0.00565 0.00748 0.00183 2.04802 R11 2.84481 0.00233 -0.02174 0.00652 -0.01522 2.82958 R12 2.04237 -0.00145 -0.00594 -0.00414 -0.01007 2.03230 R13 2.54303 -0.03601 -0.00021 -0.17020 -0.17041 2.37262 R14 2.03921 -0.00131 -0.01010 -0.00417 -0.01427 2.02494 R15 2.02428 0.00230 -0.00904 0.00627 -0.00277 2.02150 A1 2.01284 0.00109 0.02427 -0.00150 0.01833 2.03117 A2 2.16069 -0.00427 -0.03959 -0.01562 -0.05964 2.10105 A3 2.10789 0.00342 0.03049 0.01658 0.04264 2.15053 A4 2.10110 -0.00482 0.00352 -0.01878 -0.02552 2.07558 A5 2.12998 0.00947 0.02468 0.04874 0.06321 2.19319 A6 2.02907 -0.00338 0.01094 -0.01630 -0.01553 2.01354 A7 1.91517 -0.00444 0.00223 -0.03471 -0.03227 1.88290 A8 1.91859 -0.00301 0.01479 -0.00974 0.00430 1.92289 A9 1.98478 0.01008 -0.02924 0.05913 0.02971 2.01450 A10 1.88213 0.00079 -0.01207 -0.00945 -0.02179 1.86034 A11 1.86068 -0.00233 0.01539 -0.01659 -0.00093 1.85975 A12 1.89909 -0.00142 0.00895 0.00828 0.01683 1.91593 A13 1.91496 -0.00377 -0.00388 -0.00795 -0.01239 1.90257 A14 1.87589 -0.00331 0.00990 -0.01683 -0.00656 1.86932 A15 1.92191 0.01362 -0.01550 0.07461 0.05895 1.98086 A16 1.87740 0.00174 -0.00458 -0.00859 -0.01343 1.86397 A17 1.93697 -0.00348 0.01720 -0.01270 0.00396 1.94093 A18 1.93520 -0.00515 -0.00326 -0.03077 -0.03398 1.90122 A19 1.93054 0.01101 0.00521 0.09390 0.08228 2.01282 A20 2.26934 -0.01121 -0.04656 -0.02693 -0.09018 2.17916 A21 2.00879 0.00266 0.07711 0.01948 0.08002 2.08881 A22 2.05802 0.00510 0.07181 0.02569 0.08092 2.13894 A23 2.26425 -0.01515 -0.03719 -0.08064 -0.13441 2.12984 A24 1.93401 0.01135 0.01688 0.07979 0.08008 2.01409 D1 -2.87471 -0.00876 -0.28500 0.02856 -0.25564 -3.13035 D2 0.02931 -0.00277 -0.16020 0.09560 -0.06529 -0.03598 D3 0.19999 -0.00436 -0.17497 0.01833 -0.15595 0.04404 D4 3.10401 0.00163 -0.05016 0.08537 0.03440 3.13841 D5 -2.45320 0.00066 -0.04307 0.04890 0.00502 -2.44818 D6 -0.38609 -0.00288 -0.04761 0.01041 -0.03774 -0.42383 D7 1.74792 0.00014 -0.04498 0.05564 0.01007 1.75799 D8 0.46004 0.00614 0.07460 0.11256 0.18764 0.64768 D9 2.52715 0.00259 0.07006 0.07406 0.14488 2.67203 D10 -1.62203 0.00562 0.07270 0.11929 0.19269 -1.42934 D11 1.43942 -0.00104 -0.01221 -0.04299 -0.05540 1.38402 D12 -2.80729 -0.00283 -0.01413 -0.06685 -0.08121 -2.88850 D13 -0.69749 -0.00314 -0.02096 -0.07089 -0.09209 -0.78958 D14 -0.67341 -0.00004 -0.00817 -0.02426 -0.03233 -0.70574 D15 1.36306 -0.00183 -0.01008 -0.04812 -0.05814 1.30492 D16 -2.81032 -0.00215 -0.01691 -0.05216 -0.06903 -2.87935 D17 -2.69903 0.00097 -0.00626 -0.00864 -0.01471 -2.71375 D18 -0.66256 -0.00082 -0.00817 -0.03250 -0.04052 -0.70308 D19 1.44724 -0.00114 -0.01500 -0.03653 -0.05141 1.39584 D20 -0.87295 -0.00382 -0.05932 -0.10546 -0.16349 -1.03644 D21 1.83535 0.00478 0.05133 0.14430 0.19500 2.03035 D22 -2.99683 -0.00596 -0.05578 -0.13745 -0.19235 3.09401 D23 -0.28852 0.00265 0.05487 0.11231 0.16614 -0.12238 D24 1.20089 -0.00248 -0.05913 -0.09815 -0.15657 1.04432 D25 -2.37399 0.00612 0.05152 0.15161 0.20191 -2.17207 D26 -2.78610 -0.00889 -0.17824 -0.16007 -0.34040 -3.12651 D27 0.62768 -0.01742 -0.34169 -0.29745 -0.64086 -0.01317 D28 -0.09337 0.00147 -0.08367 0.11259 0.03063 -0.06274 D29 -2.96277 -0.00707 -0.24712 -0.02479 -0.26982 3.05060 Item Value Threshold Converged? Maximum Force 0.036007 0.000450 NO RMS Force 0.007336 0.000300 NO Maximum Displacement 0.772673 0.001800 NO RMS Displacement 0.198656 0.001200 NO Predicted change in Energy=-3.154223D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.393847 2.142218 -1.241260 2 1 0 -3.046483 1.129366 -1.242170 3 1 0 -3.377828 2.651408 -2.182895 4 6 0 -3.782062 2.717334 -0.110651 5 1 0 -4.134961 3.727529 -0.138298 6 6 0 -3.830294 2.050790 1.246765 7 1 0 -4.727728 2.386830 1.750400 8 1 0 -3.922849 0.979233 1.133041 9 6 0 -2.628826 2.382046 2.204073 10 1 0 -2.793260 3.355768 2.653702 11 1 0 -2.653568 1.657055 3.009255 12 6 0 -1.293064 2.314927 1.530801 13 1 0 -1.041839 1.361588 1.101129 14 6 0 -0.517126 3.289962 1.377177 15 1 0 0.426377 3.202707 0.876766 16 1 0 -0.767141 4.273033 1.716876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070762 0.000000 3 H 1.070612 1.819716 0.000000 4 C 1.326554 2.083999 2.112332 0.000000 5 H 2.068571 3.025519 2.431391 1.070419 0.000000 6 C 2.527669 2.767341 3.511130 1.513005 2.196059 7 H 3.284677 3.655581 4.166899 2.113535 2.390822 8 H 2.696235 2.536175 3.753485 2.141865 3.035527 9 C 3.537384 3.690559 4.458593 2.607742 3.092809 10 H 4.123607 4.494307 4.922450 3.004492 3.119877 11 H 4.341690 4.302029 5.335889 3.483031 4.048268 12 C 3.482446 3.488466 4.272118 3.008555 3.585765 13 H 3.410001 3.092503 4.231465 3.288659 4.086717 14 C 4.055743 4.234005 4.611452 3.633365 3.946753 15 H 4.494973 4.566113 4.912986 4.349889 4.702296 16 H 4.493386 4.882007 4.965236 3.853544 3.883485 6 7 8 9 10 6 C 0.000000 7 H 1.082571 0.000000 8 H 1.081543 1.735019 0.000000 9 C 1.571526 2.147378 2.188490 0.000000 10 H 2.181256 2.344560 3.039128 1.085052 0.000000 11 H 2.155478 2.533659 2.364465 1.083763 1.741136 12 C 2.566706 3.442428 2.976249 1.497350 2.143558 13 H 2.876055 3.880522 2.906447 2.185485 3.074851 14 C 3.539723 4.322512 4.122866 2.442815 2.610485 15 H 4.425275 5.290906 4.891347 3.430669 3.680623 16 H 3.813433 4.386928 4.598747 2.697974 2.413333 11 12 13 14 15 11 H 0.000000 12 C 2.114141 0.000000 13 H 2.515137 1.075448 0.000000 14 C 3.145544 1.255537 2.017462 0.000000 15 H 4.052482 2.042644 2.365527 1.071551 0.000000 16 H 3.474506 2.036025 2.988497 1.069734 1.809935 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.977991 -1.071661 -0.231703 2 1 0 1.883052 -1.074308 -1.298244 3 1 0 2.468752 -1.917420 0.204248 4 6 0 1.471687 -0.076419 0.484463 5 1 0 1.589130 -0.092195 1.548303 6 6 0 0.772117 1.144103 -0.072416 7 1 0 1.085864 2.001453 0.509367 8 1 0 1.093032 1.326582 -1.089003 9 6 0 -0.797734 1.109766 -0.008501 10 1 0 -1.116067 1.361265 0.997854 11 1 0 -1.160503 1.897931 -0.657914 12 6 0 -1.384865 -0.194198 -0.452361 13 1 0 -1.148612 -0.485786 -1.460204 14 6 0 -2.043918 -0.971186 0.281338 15 1 0 -2.436443 -1.903552 -0.071987 16 1 0 -2.229869 -0.756404 1.312658 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3411697 2.4257826 1.8910969 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8930865628 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.95D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999728 0.016526 -0.008432 -0.014144 Ang= 2.67 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723393. 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. SCF Done: E(RHF) = -231.681275898 A.U. after 13 cycles NFock= 13 Conv=0.96D-08 -V/T= 2.0008 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001583457 0.002546576 0.017793547 2 1 0.000485960 -0.003648919 -0.002020827 3 1 -0.001550883 0.002315589 -0.000234632 4 6 0.002645957 -0.004545847 -0.011565328 5 1 0.001345605 0.005483824 0.000585316 6 6 0.000715375 -0.000043330 0.001154900 7 1 -0.002816413 -0.001445004 0.001452070 8 1 0.003558606 -0.002225225 -0.001709623 9 6 -0.009604838 -0.000900264 -0.001456070 10 1 0.002737817 0.001145713 -0.002663527 11 1 -0.001485329 -0.000846400 0.002212674 12 6 -0.057230068 -0.070963022 0.002956357 13 1 0.000491783 -0.003476783 0.003449565 14 6 0.059531443 0.071969604 -0.011972305 15 1 0.001696108 0.000353834 -0.001510884 16 1 0.001062334 0.004279654 0.003528768 ------------------------------------------------------------------- Cartesian Forces: Max 0.071969604 RMS 0.019335988 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.099202984 RMS 0.012387195 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.46D-02 DEPred=-3.15D-02 R= 4.61D-01 Trust test= 4.61D-01 RLast= 1.06D+00 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.00238 0.00239 Eigenvalues --- 0.00241 0.00267 0.00391 0.02133 0.03656 Eigenvalues --- 0.03836 0.05293 0.05378 0.09295 0.09690 Eigenvalues --- 0.12909 0.13101 0.14507 0.15718 0.15986 Eigenvalues --- 0.16013 0.16040 0.17817 0.20050 0.20213 Eigenvalues --- 0.21980 0.22308 0.26774 0.28507 0.28523 Eigenvalues --- 0.34242 0.36932 0.37186 0.37215 0.37228 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37241 Eigenvalues --- 0.37445 0.63118 RFO step: Lambda=-1.89794846D-02 EMin= 2.32521914D-03 Quartic linear search produced a step of -0.25674. Iteration 1 RMS(Cart)= 0.06769529 RMS(Int)= 0.00469278 Iteration 2 RMS(Cart)= 0.00638783 RMS(Int)= 0.00077912 Iteration 3 RMS(Cart)= 0.00003459 RMS(Int)= 0.00077850 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00077850 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02345 0.00361 -0.00029 0.01195 0.01166 2.03510 R2 2.02316 0.00128 0.00276 0.00014 0.00290 2.02607 R3 2.50682 -0.01454 -0.01061 0.07664 0.06604 2.57286 R4 2.02280 0.00472 0.00056 0.01272 0.01328 2.03608 R5 2.85917 -0.00310 0.00259 0.00140 0.00399 2.86315 R6 2.04576 0.00256 0.00011 0.00350 0.00361 2.04938 R7 2.04382 0.00208 0.00008 0.00297 0.00305 2.04686 R8 2.96975 -0.00514 -0.00560 0.00406 -0.00153 2.96822 R9 2.05045 -0.00049 -0.00112 -0.00338 -0.00450 2.04595 R10 2.04802 0.00224 -0.00047 0.00481 0.00434 2.05236 R11 2.82958 0.00645 0.00391 0.03414 0.03804 2.86763 R12 2.03230 0.00182 0.00259 -0.00147 0.00112 2.03342 R13 2.37262 0.09920 0.04375 0.19239 0.23614 2.60876 R14 2.02494 0.00217 0.00366 0.00106 0.00472 2.02966 R15 2.02150 0.00481 0.00071 0.01354 0.01425 2.03575 A1 2.03117 0.00033 -0.00471 0.01335 0.00854 2.03971 A2 2.10105 0.00413 0.01531 -0.00575 0.00945 2.11051 A3 2.15053 -0.00442 -0.01095 -0.00979 -0.02084 2.12968 A4 2.07558 0.00242 0.00655 -0.00259 0.00430 2.07988 A5 2.19319 -0.00457 -0.01623 -0.00623 -0.02213 2.17106 A6 2.01354 0.00218 0.00399 0.01381 0.01812 2.03166 A7 1.88290 0.00226 0.00829 -0.00958 -0.00129 1.88161 A8 1.92289 0.00225 -0.00110 -0.00506 -0.00598 1.91692 A9 2.01450 -0.00704 -0.00763 0.00302 -0.00455 2.00994 A10 1.86034 -0.00038 0.00559 0.00525 0.01086 1.87121 A11 1.85975 0.00220 0.00024 0.00526 0.00540 1.86516 A12 1.91593 0.00117 -0.00432 0.00153 -0.00271 1.91322 A13 1.90257 0.00150 0.00318 -0.00058 0.00290 1.90547 A14 1.86932 -0.00087 0.00168 -0.00715 -0.00552 1.86380 A15 1.98086 -0.00015 -0.01513 0.03873 0.02370 2.00456 A16 1.86397 0.00052 0.00345 0.00674 0.01015 1.87412 A17 1.94093 -0.00189 -0.00102 -0.02161 -0.02255 1.91838 A18 1.90122 0.00096 0.00873 -0.01738 -0.00870 1.89252 A19 2.01282 -0.00317 -0.02112 0.05373 0.03449 2.04732 A20 2.17916 0.00218 0.02315 -0.05466 -0.02957 2.14959 A21 2.08881 0.00114 -0.02054 0.01483 -0.00373 2.08509 A22 2.13894 -0.00024 -0.02078 0.01139 -0.00654 2.13240 A23 2.12984 0.00133 0.03451 -0.07098 -0.03363 2.09622 A24 2.01409 -0.00105 -0.02056 0.05779 0.04008 2.05417 D1 -3.13035 0.00037 0.06563 -0.15534 -0.08965 3.06318 D2 -0.03598 0.00142 0.01676 -0.02079 -0.00407 -0.04005 D3 0.04404 -0.00122 0.04004 -0.07269 -0.03261 0.01142 D4 3.13841 -0.00017 -0.00883 0.06185 0.05297 -3.09180 D5 -2.44818 -0.00011 -0.00129 0.01626 0.01500 -2.43318 D6 -0.42383 0.00193 0.00969 0.01438 0.02401 -0.39982 D7 1.75799 -0.00010 -0.00259 0.01457 0.01191 1.76990 D8 0.64768 0.00092 -0.04818 0.14621 0.09813 0.74581 D9 2.67203 0.00296 -0.03720 0.14433 0.10714 2.77917 D10 -1.42934 0.00093 -0.04947 0.14452 0.09505 -1.33429 D11 1.38402 -0.00123 0.01422 -0.05884 -0.04455 1.33947 D12 -2.88850 -0.00032 0.02085 -0.05500 -0.03412 -2.92262 D13 -0.78958 0.00020 0.02364 -0.05798 -0.03434 -0.82392 D14 -0.70574 -0.00135 0.00830 -0.05234 -0.04398 -0.74973 D15 1.30492 -0.00044 0.01493 -0.04850 -0.03356 1.27136 D16 -2.87935 0.00007 0.01772 -0.05148 -0.03378 -2.91312 D17 -2.71375 -0.00266 0.00378 -0.06207 -0.05831 -2.77205 D18 -0.70308 -0.00175 0.01040 -0.05823 -0.04788 -0.75096 D19 1.39584 -0.00124 0.01320 -0.06121 -0.04810 1.34774 D20 -1.03644 -0.00045 0.04197 -0.08771 -0.04650 -1.08294 D21 2.03035 0.00183 -0.05006 0.13071 0.08108 2.11143 D22 3.09401 -0.00086 0.04938 -0.09925 -0.05030 3.04371 D23 -0.12238 0.00142 -0.04266 0.11917 0.07727 -0.04511 D24 1.04432 -0.00098 0.04020 -0.08409 -0.04448 0.99984 D25 -2.17207 0.00130 -0.05184 0.13433 0.08309 -2.08898 D26 -3.12651 -0.00056 0.08740 -0.15260 -0.06433 3.09235 D27 -0.01317 0.00125 0.16453 -0.23267 -0.06733 -0.08051 D28 -0.06274 0.00164 -0.00787 0.07602 0.06736 0.00462 D29 3.05060 0.00344 0.06927 -0.00405 0.06436 3.11495 Item Value Threshold Converged? Maximum Force 0.099203 0.000450 NO RMS Force 0.012387 0.000300 NO Maximum Displacement 0.257447 0.001800 NO RMS Displacement 0.072485 0.001200 NO Predicted change in Energy=-1.420832D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.471891 2.105647 -1.272553 2 1 0 -3.124861 1.086165 -1.274748 3 1 0 -3.430564 2.633543 -2.204819 4 6 0 -3.845592 2.715027 -0.113812 5 1 0 -4.118690 3.757115 -0.132913 6 6 0 -3.863600 2.038487 1.241749 7 1 0 -4.757355 2.363656 1.762874 8 1 0 -3.938544 0.965289 1.115848 9 6 0 -2.644702 2.376404 2.173011 10 1 0 -2.783006 3.363535 2.595644 11 1 0 -2.670476 1.665599 2.993754 12 6 0 -1.286086 2.286682 1.503036 13 1 0 -0.985842 1.325954 1.122623 14 6 0 -0.413411 3.353091 1.419473 15 1 0 0.562612 3.260453 0.980858 16 1 0 -0.712488 4.325148 1.774687 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076930 0.000000 3 H 1.072148 1.831083 0.000000 4 C 1.361498 2.126127 2.133353 0.000000 5 H 2.108193 3.070091 2.455346 1.077448 0.000000 6 C 2.545518 2.790235 3.524265 1.515116 2.215502 7 H 3.306479 3.677522 4.192351 2.115827 2.437956 8 H 2.687497 2.528169 3.750726 2.140628 3.063682 9 C 3.553795 3.712453 4.455232 2.605064 3.065336 10 H 4.125506 4.503689 4.898639 2.981745 3.063328 11 H 4.363174 4.331549 5.342266 3.484130 4.030857 12 C 3.537572 3.540963 4.297358 3.057572 3.586384 13 H 3.539100 3.221845 4.331088 3.411226 4.159525 14 C 4.261153 4.444068 4.770372 3.812867 4.037602 15 H 4.763261 4.838671 5.146553 4.574719 4.837535 16 H 4.671848 5.060594 5.107439 3.996906 3.945100 6 7 8 9 10 6 C 0.000000 7 H 1.084483 0.000000 8 H 1.083154 1.744857 0.000000 9 C 1.570716 2.152133 2.186977 0.000000 10 H 2.180932 2.364596 3.045759 1.082670 0.000000 11 H 2.152234 2.521390 2.371700 1.086061 1.747610 12 C 2.602586 3.481831 2.988567 1.517483 2.143403 13 H 2.967050 3.963717 2.974655 2.226786 3.090522 14 C 3.696427 4.468417 4.268531 2.549587 2.645462 15 H 4.599198 5.451407 5.054346 3.534067 3.716359 16 H 3.929676 4.495391 4.704271 2.773034 2.426050 11 12 13 14 15 11 H 0.000000 12 C 2.127092 0.000000 13 H 2.540567 1.076039 0.000000 14 C 3.228055 1.380497 2.127225 0.000000 15 H 4.128943 2.153737 2.481954 1.074051 0.000000 16 H 3.520376 2.134983 3.081409 1.077274 1.841092 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012758 -1.120254 -0.236558 2 1 0 1.929164 -1.113539 -1.310217 3 1 0 2.438066 -1.996867 0.210840 4 6 0 1.504623 -0.102220 0.511160 5 1 0 1.538862 -0.172130 1.585793 6 6 0 0.836580 1.130550 -0.062925 7 1 0 1.166786 1.986458 0.515425 8 1 0 1.166725 1.286165 -1.082734 9 6 0 -0.733296 1.124338 -0.011940 10 1 0 -1.057186 1.343939 0.997537 11 1 0 -1.070953 1.939287 -0.645482 12 6 0 -1.382033 -0.159559 -0.495159 13 1 0 -1.214857 -0.441674 -1.520012 14 6 0 -2.210868 -0.930660 0.294909 15 1 0 -2.697141 -1.813127 -0.077082 16 1 0 -2.366048 -0.671681 1.329011 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2627212 2.2667041 1.8001181 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4938323030 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999851 -0.001447 0.004074 0.016741 Ang= -1.98 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723154. 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. SCF Done: E(RHF) = -231.680257108 A.U. after 12 cycles NFock= 12 Conv=0.39D-08 -V/T= 2.0035 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008897426 0.021857639 0.048388028 2 1 -0.004102197 0.000778317 -0.000831918 3 1 -0.002173885 0.000557231 0.000140727 4 6 0.019876517 -0.021297968 -0.041827619 5 1 -0.000445887 -0.001656604 -0.000275335 6 6 0.000360172 0.001037992 -0.002277353 7 1 -0.001226027 -0.002492794 0.002001902 8 1 0.002322574 -0.000597846 -0.001017724 9 6 0.000492566 -0.000387685 -0.007779578 10 1 0.001240748 0.001281327 -0.001239598 11 1 -0.000484635 0.000829904 0.001355656 12 6 0.041443024 0.055338836 -0.000272616 13 1 -0.000906805 0.000832712 -0.000134462 14 6 -0.048180204 -0.052875155 0.003287460 15 1 -0.002014160 -0.000784516 -0.000018272 16 1 0.002695625 -0.002421391 0.000500703 ------------------------------------------------------------------- Cartesian Forces: Max 0.055338836 RMS 0.017995106 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.073575907 RMS 0.011384921 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 6 DE= 1.02D-03 DEPred=-1.42D-02 R=-7.17D-02 Trust test=-7.17D-02 RLast= 4.16D-01 DXMaxT set to 7.14D-01 ITU= -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00237 0.00238 0.00239 Eigenvalues --- 0.00248 0.00276 0.00368 0.02486 0.03696 Eigenvalues --- 0.03740 0.05293 0.05343 0.09503 0.09642 Eigenvalues --- 0.13017 0.13059 0.15330 0.15710 0.15981 Eigenvalues --- 0.16001 0.16066 0.17659 0.20103 0.21375 Eigenvalues --- 0.21930 0.23500 0.28093 0.28474 0.28660 Eigenvalues --- 0.36790 0.37069 0.37174 0.37212 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37231 0.37239 Eigenvalues --- 0.43144 0.72600 RFO step: Lambda=-8.09853150D-03 EMin= 2.32437726D-03 Quartic linear search produced a step of -0.54832. Iteration 1 RMS(Cart)= 0.08530609 RMS(Int)= 0.01274226 Iteration 2 RMS(Cart)= 0.01520802 RMS(Int)= 0.00416781 Iteration 3 RMS(Cart)= 0.00031882 RMS(Int)= 0.00415515 Iteration 4 RMS(Cart)= 0.00000249 RMS(Int)= 0.00415515 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00415515 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03510 -0.00206 -0.00639 0.00444 -0.00195 2.03316 R2 2.02607 0.00007 -0.00159 0.00620 0.00461 2.03067 R3 2.57286 -0.05514 -0.03621 -0.09339 -0.12960 2.44326 R4 2.03608 -0.00148 -0.00728 0.00868 0.00140 2.03748 R5 2.86315 -0.00485 -0.00219 -0.01119 -0.01337 2.84978 R6 2.04938 0.00122 -0.00198 0.00808 0.00609 2.05547 R7 2.04686 0.00055 -0.00167 0.00585 0.00418 2.05104 R8 2.96822 -0.00659 0.00084 -0.02298 -0.02214 2.94608 R9 2.04595 0.00053 0.00247 0.00038 0.00285 2.04880 R10 2.05236 0.00049 -0.00238 0.00508 0.00270 2.05506 R11 2.86763 -0.00772 -0.02086 -0.00332 -0.02418 2.84345 R12 2.03342 -0.00095 -0.00061 0.00425 0.00364 2.03706 R13 2.60876 -0.07358 -0.12948 0.04059 -0.08889 2.51987 R14 2.02966 -0.00176 -0.00259 0.00383 0.00124 2.03090 R15 2.03575 -0.00277 -0.00781 0.00409 -0.00373 2.03202 A1 2.03971 0.00069 -0.00468 -0.01059 -0.03473 2.00497 A2 2.11051 0.00137 -0.00518 0.05626 0.03233 2.14284 A3 2.12968 -0.00171 0.01143 -0.01992 -0.02727 2.10241 A4 2.07988 0.00034 -0.00236 0.01802 0.01268 2.09256 A5 2.17106 -0.00090 0.01214 -0.01129 -0.00203 2.16902 A6 2.03166 0.00060 -0.00994 -0.00325 -0.01600 2.01566 A7 1.88161 0.00359 0.00071 0.02889 0.02949 1.91110 A8 1.91692 0.00242 0.00328 0.00677 0.00974 1.92666 A9 2.00994 -0.00797 0.00250 -0.03451 -0.03198 1.97796 A10 1.87121 -0.00101 -0.00596 0.00552 -0.00067 1.87054 A11 1.86516 0.00140 -0.00296 0.00004 -0.00265 1.86251 A12 1.91322 0.00194 0.00149 -0.00367 -0.00219 1.91102 A13 1.90547 0.00217 -0.00159 0.01588 0.01420 1.91967 A14 1.86380 0.00144 0.00303 -0.00235 0.00073 1.86453 A15 2.00456 -0.00518 -0.01300 -0.02042 -0.03342 1.97114 A16 1.87412 -0.00065 -0.00557 0.00384 -0.00177 1.87235 A17 1.91838 0.00092 0.01237 -0.00773 0.00469 1.92307 A18 1.89252 0.00153 0.00477 0.01238 0.01709 1.90961 A19 2.04732 -0.00150 -0.01891 -0.02622 -0.04885 1.99846 A20 2.14959 0.00228 0.01621 0.04914 0.06160 2.21120 A21 2.08509 -0.00074 0.00204 -0.01748 -0.01927 2.06582 A22 2.13240 -0.00243 0.00359 -0.03182 -0.02846 2.10393 A23 2.09622 0.00263 0.01844 0.05060 0.06881 2.16502 A24 2.05417 -0.00017 -0.02198 -0.01777 -0.03997 2.01419 D1 3.06318 0.00379 0.04916 0.24860 0.29612 -2.92389 D2 -0.04005 0.00264 0.00223 0.13589 0.13536 0.09531 D3 0.01142 -0.00105 0.01788 -0.10150 -0.08085 -0.06943 D4 -3.09180 -0.00219 -0.02904 -0.21421 -0.24162 2.94977 D5 -2.43318 0.00058 -0.00822 0.04074 0.03178 -2.40140 D6 -0.39982 0.00271 -0.01316 0.06723 0.05373 -0.34609 D7 1.76990 0.00124 -0.00653 0.04170 0.03477 1.80467 D8 0.74581 -0.00053 -0.05381 -0.06958 -0.12315 0.62266 D9 2.77917 0.00160 -0.05875 -0.04309 -0.10120 2.67797 D10 -1.33429 0.00014 -0.05212 -0.06862 -0.12016 -1.45445 D11 1.33947 -0.00087 0.02443 -0.00119 0.02317 1.36264 D12 -2.92262 0.00023 0.01871 0.01006 0.02872 -2.89390 D13 -0.82392 -0.00002 0.01883 0.01139 0.03028 -0.79364 D14 -0.74973 -0.00150 0.02412 -0.01649 0.00753 -0.74220 D15 1.27136 -0.00040 0.01840 -0.00525 0.01307 1.28444 D16 -2.91312 -0.00065 0.01852 -0.00391 0.01463 -2.89849 D17 -2.77205 -0.00206 0.03197 -0.02114 0.01085 -2.76120 D18 -0.75096 -0.00096 0.02625 -0.00990 0.01640 -0.73456 D19 1.34774 -0.00121 0.02637 -0.00856 0.01796 1.36570 D20 -1.08294 0.00092 0.02550 0.06985 0.09513 -0.98781 D21 2.11143 0.00000 -0.04446 -0.04996 -0.09397 2.01746 D22 3.04371 0.00115 0.02758 0.07007 0.09726 3.14097 D23 -0.04511 0.00023 -0.04237 -0.04974 -0.09184 -0.13695 D24 0.99984 0.00053 0.02439 0.06263 0.08663 1.08647 D25 -2.08898 -0.00039 -0.04556 -0.05718 -0.10246 -2.19144 D26 3.09235 0.00096 0.03527 0.05612 0.09168 -3.09916 D27 -0.08051 0.00218 0.03692 0.09516 0.13236 0.05185 D28 0.00462 0.00005 -0.03694 -0.06597 -0.10319 -0.09856 D29 3.11495 0.00126 -0.03529 -0.02694 -0.06251 3.05245 Item Value Threshold Converged? Maximum Force 0.073576 0.000450 NO RMS Force 0.011385 0.000300 NO Maximum Displacement 0.274404 0.001800 NO RMS Displacement 0.083481 0.001200 NO Predicted change in Energy=-6.801974D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.326683 2.149894 -1.190778 2 1 0 -3.127842 1.094335 -1.252575 3 1 0 -3.432402 2.646183 -2.138013 4 6 0 -3.719623 2.725530 -0.101798 5 1 0 -4.097244 3.734928 -0.133610 6 6 0 -3.834866 2.031266 1.231955 7 1 0 -4.755629 2.338476 1.722797 8 1 0 -3.888015 0.955872 1.095137 9 6 0 -2.669726 2.374402 2.209289 10 1 0 -2.832007 3.351119 2.651022 11 1 0 -2.709340 1.644954 3.014874 12 6 0 -1.317458 2.320239 1.551625 13 1 0 -1.083037 1.375457 1.088548 14 6 0 -0.479348 3.340993 1.367920 15 1 0 0.450641 3.197509 0.848761 16 1 0 -0.661920 4.340639 1.719558 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075900 0.000000 3 H 1.074585 1.812454 0.000000 4 C 1.292918 2.082135 2.057903 0.000000 5 H 2.055165 3.027301 2.375924 1.078190 0.000000 6 C 2.478297 2.747837 3.449172 1.508039 2.199107 7 H 3.250595 3.612535 4.092856 2.133604 2.414497 8 H 2.639354 2.471596 3.676682 2.143058 3.045775 9 C 3.470223 3.719266 4.422055 2.562557 3.062354 10 H 4.055499 4.518701 4.877732 2.959264 3.082582 11 H 4.280606 4.323129 5.298824 3.449923 4.025820 12 C 3.403935 3.555821 4.265285 2.944226 3.545218 13 H 3.290748 3.121075 4.188670 3.192367 4.018236 14 C 4.009111 4.350746 4.636255 3.610852 3.936871 15 H 4.418755 4.652364 4.929788 4.303189 4.683709 16 H 4.513356 5.045080 5.042580 3.908384 3.950009 6 7 8 9 10 6 C 0.000000 7 H 1.087708 0.000000 8 H 1.085364 1.748801 0.000000 9 C 1.558998 2.142185 2.176646 0.000000 10 H 2.182083 2.363761 3.045183 1.084177 0.000000 11 H 2.143560 2.517486 2.355738 1.087489 1.748838 12 C 2.554023 3.442477 2.945783 1.504687 2.136644 13 H 2.832527 3.849364 2.836194 2.184384 3.066507 14 C 3.604632 4.406536 4.169199 2.537707 2.679825 15 H 4.457861 5.348563 4.889741 3.502175 3.748003 16 H 3.954560 4.557095 4.717439 2.852579 2.560480 11 12 13 14 15 11 H 0.000000 12 C 2.129423 0.000000 13 H 2.535394 1.077964 0.000000 14 C 3.249904 1.333460 2.075048 0.000000 15 H 4.133758 2.095184 2.393646 1.074706 0.000000 16 H 3.624430 2.130715 3.060689 1.075301 1.817368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.884729 -1.111234 -0.237180 2 1 0 1.965880 -1.041904 -1.307772 3 1 0 2.448505 -1.910379 0.208082 4 6 0 1.419841 -0.150963 0.493159 5 1 0 1.542235 -0.182546 1.563914 6 6 0 0.829191 1.123644 -0.055194 7 1 0 1.185211 1.969401 0.528803 8 1 0 1.154244 1.281357 -1.078660 9 6 0 -0.728140 1.159349 0.007402 10 1 0 -1.053373 1.387518 1.016165 11 1 0 -1.050109 1.980147 -0.629197 12 6 0 -1.363553 -0.119758 -0.466116 13 1 0 -1.087064 -0.412914 -1.465926 14 6 0 -2.090277 -0.966358 0.264128 15 1 0 -2.466835 -1.875712 -0.167467 16 1 0 -2.349444 -0.803048 1.294873 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2401044 2.4717179 1.9086916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.5806842176 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999809 -0.011040 0.005095 0.015308 Ang= -2.24 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009701 0.001146 -0.001738 Ang= -1.14 deg. Keep R1 ints in memory in canonical form, NReq=4723364. 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. SCF Done: E(RHF) = -231.682955073 A.U. after 11 cycles NFock= 11 Conv=0.66D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.012888767 -0.017165710 -0.035138302 2 1 0.008399274 0.001996171 0.003077967 3 1 0.009517048 0.001968060 -0.000446261 4 6 -0.018375919 0.011275129 0.027907986 5 1 0.007140510 0.001246219 0.001286249 6 6 0.002313338 0.001929943 0.004318592 7 1 -0.000153906 -0.001989226 -0.002296870 8 1 0.002475335 0.000860851 -0.001546838 9 6 0.001804964 0.002049087 0.005250155 10 1 0.000016278 0.000873705 -0.001584544 11 1 0.001009087 0.001689517 0.001221209 12 6 0.009585946 0.015601749 -0.014198985 13 1 0.002932385 -0.000719500 0.004432681 14 6 -0.009752442 -0.017316697 0.005965446 15 1 -0.001084793 0.000115260 -0.000565948 16 1 -0.002938338 -0.002414556 0.002317460 ------------------------------------------------------------------- Cartesian Forces: Max 0.035138302 RMS 0.009442239 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034784737 RMS 0.005922690 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 8 DE= -1.68D-03 DEPred=-6.80D-03 R= 2.47D-01 Trust test= 2.47D-01 RLast= 4.25D-01 DXMaxT set to 7.14D-01 ITU= 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00233 0.00237 0.00237 0.00238 0.00247 Eigenvalues --- 0.00272 0.00415 0.00640 0.03018 0.03887 Eigenvalues --- 0.03919 0.05349 0.05385 0.09196 0.09352 Eigenvalues --- 0.12831 0.12892 0.15224 0.15681 0.15965 Eigenvalues --- 0.15990 0.16100 0.17958 0.20112 0.21379 Eigenvalues --- 0.21978 0.23804 0.28089 0.28474 0.28931 Eigenvalues --- 0.36747 0.37163 0.37190 0.37218 0.37227 Eigenvalues --- 0.37230 0.37230 0.37230 0.37239 0.37260 Eigenvalues --- 0.49309 0.70017 RFO step: Lambda=-1.21696460D-02 EMin= 2.33439118D-03 Quartic linear search produced a step of -0.45506. Iteration 1 RMS(Cart)= 0.06803833 RMS(Int)= 0.03677316 Iteration 2 RMS(Cart)= 0.04543362 RMS(Int)= 0.01103947 Iteration 3 RMS(Cart)= 0.00334094 RMS(Int)= 0.01043630 Iteration 4 RMS(Cart)= 0.00003381 RMS(Int)= 0.01043626 Iteration 5 RMS(Cart)= 0.00000148 RMS(Int)= 0.01043625 Iteration 6 RMS(Cart)= 0.00000007 RMS(Int)= 0.01043625 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 -0.00058 -0.00442 0.00200 -0.00241 2.03074 R2 2.03067 0.00037 -0.00342 -0.00051 -0.00393 2.02674 R3 2.44326 0.03478 0.02892 -0.01201 0.01691 2.46017 R4 2.03748 -0.00137 -0.00668 0.00261 -0.00407 2.03341 R5 2.84978 0.00214 0.00427 -0.01088 -0.00661 2.84317 R6 2.05547 -0.00147 -0.00442 0.00113 -0.00329 2.05218 R7 2.05104 -0.00078 -0.00329 0.00077 -0.00252 2.04852 R8 2.94608 0.00293 0.01077 -0.02066 -0.00989 2.93619 R9 2.04880 0.00014 0.00075 -0.00100 -0.00025 2.04855 R10 2.05506 -0.00027 -0.00320 0.00165 -0.00156 2.05350 R11 2.84345 -0.00006 -0.00631 0.00039 -0.00592 2.83753 R12 2.03706 -0.00064 -0.00216 -0.00210 -0.00427 2.03279 R13 2.51987 -0.02474 -0.06701 0.09596 0.02895 2.54883 R14 2.03090 -0.00068 -0.00271 -0.00380 -0.00652 2.02438 R15 2.03202 -0.00099 -0.00479 0.00187 -0.00292 2.02911 A1 2.00497 0.00001 0.01192 0.04476 0.00626 2.01124 A2 2.14284 -0.00147 -0.01901 0.03166 -0.03513 2.10771 A3 2.10241 0.00521 0.02190 0.03929 0.01344 2.11585 A4 2.09256 -0.00158 -0.00773 0.00527 -0.00670 2.08586 A5 2.16902 0.00273 0.01100 -0.00099 0.00575 2.17477 A6 2.01566 -0.00075 -0.00096 0.01052 0.00528 2.02093 A7 1.91110 -0.00263 -0.01283 0.00817 -0.00453 1.90657 A8 1.92666 -0.00126 -0.00171 0.00837 0.00691 1.93357 A9 1.97796 0.00396 0.01663 -0.04006 -0.02335 1.95461 A10 1.87054 0.00068 -0.00464 0.00222 -0.00244 1.86809 A11 1.86251 0.00025 -0.00125 0.02065 0.01917 1.88169 A12 1.91102 -0.00111 0.00223 0.00319 0.00549 1.91651 A13 1.91967 -0.00120 -0.00778 0.00516 -0.00258 1.91709 A14 1.86453 0.00122 0.00218 0.01115 0.01333 1.87787 A15 1.97114 0.00147 0.00442 -0.00944 -0.00501 1.96613 A16 1.87235 0.00008 -0.00382 0.00399 0.00016 1.87252 A17 1.92307 0.00023 0.00813 -0.00521 0.00288 1.92595 A18 1.90961 -0.00186 -0.00382 -0.00457 -0.00837 1.90124 A19 1.99846 0.00417 0.00653 0.01230 0.01500 2.01347 A20 2.21120 -0.00658 -0.01458 -0.03988 -0.05833 2.15287 A21 2.06582 0.00275 0.01046 0.04387 0.05041 2.11623 A22 2.10393 0.00256 0.01593 0.02321 0.03831 2.14224 A23 2.16502 -0.00553 -0.01601 -0.04288 -0.05972 2.10531 A24 2.01419 0.00296 -0.00005 0.01893 0.01805 2.03225 D1 -2.92389 -0.00983 -0.09395 -0.27560 -0.36232 2.99698 D2 0.09531 -0.00576 -0.05974 -0.12302 -0.17615 -0.08084 D3 -0.06943 0.00617 0.05163 0.22462 0.26964 0.20021 D4 2.94977 0.01024 0.08584 0.37720 0.45581 -2.87760 D5 -2.40140 0.00022 -0.02129 -0.00063 -0.02190 -2.42330 D6 -0.34609 -0.00129 -0.03538 0.01202 -0.02354 -0.36963 D7 1.80467 -0.00082 -0.02125 -0.00658 -0.02808 1.77659 D8 0.62266 0.00406 0.01138 0.14559 0.15727 0.77993 D9 2.67797 0.00255 -0.00271 0.15824 0.15563 2.83361 D10 -1.45445 0.00302 0.01143 0.13964 0.15108 -1.30336 D11 1.36264 -0.00130 0.00973 -0.06489 -0.05515 1.30750 D12 -2.89390 -0.00114 0.00246 -0.05134 -0.04888 -2.94278 D13 -0.79364 -0.00175 0.00185 -0.05521 -0.05340 -0.84704 D14 -0.74220 -0.00058 0.01659 -0.06487 -0.04817 -0.79037 D15 1.28444 -0.00042 0.00932 -0.05133 -0.04190 1.24254 D16 -2.89849 -0.00103 0.00871 -0.05520 -0.04642 -2.94491 D17 -2.76120 -0.00095 0.02159 -0.08017 -0.05865 -2.81985 D18 -0.73456 -0.00080 0.01432 -0.06662 -0.05238 -0.78694 D19 1.36570 -0.00141 0.01371 -0.07049 -0.05690 1.30880 D20 -0.98781 -0.00177 -0.02213 -0.05122 -0.07264 -1.06045 D21 2.01746 0.00162 0.00587 0.09611 0.10119 2.11865 D22 3.14097 -0.00144 -0.02137 -0.04725 -0.06783 3.07313 D23 -0.13695 0.00196 0.00663 0.10009 0.10600 -0.03095 D24 1.08647 -0.00056 -0.01918 -0.04628 -0.06471 1.02176 D25 -2.19144 0.00284 0.00881 0.10105 0.10912 -2.08232 D26 -3.09916 -0.00092 -0.01244 0.00290 -0.01051 -3.10967 D27 0.05185 -0.00078 -0.02959 0.10228 0.07166 0.12351 D28 -0.09856 0.00265 0.01630 0.15279 0.17013 0.07157 D29 3.05245 0.00280 -0.00084 0.25217 0.25230 -2.97844 Item Value Threshold Converged? Maximum Force 0.034785 0.000450 NO RMS Force 0.005923 0.000300 NO Maximum Displacement 0.492882 0.001800 NO RMS Displacement 0.101334 0.001200 NO Predicted change in Energy=-1.201388D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.421318 2.133790 -1.187384 2 1 0 -3.035497 1.130819 -1.185591 3 1 0 -3.171580 2.718229 -2.051288 4 6 0 -3.815900 2.697439 -0.082187 5 1 0 -4.072001 3.742552 -0.082263 6 6 0 -3.874129 2.009289 1.254490 7 1 0 -4.785296 2.301529 1.768007 8 1 0 -3.910086 0.932829 1.131743 9 6 0 -2.672803 2.396037 2.160817 10 1 0 -2.812473 3.398540 2.548933 11 1 0 -2.670630 1.718306 3.010238 12 6 0 -1.354464 2.290349 1.449845 13 1 0 -1.103152 1.308774 1.088599 14 6 0 -0.506841 3.328924 1.301160 15 1 0 0.418554 3.249690 0.767344 16 1 0 -0.696879 4.264698 1.792248 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074622 0.000000 3 H 1.072505 1.813235 0.000000 4 C 1.301866 2.069016 2.071941 0.000000 5 H 2.057376 3.018746 2.395215 1.076034 0.000000 6 C 2.486621 2.725620 3.453163 1.504541 2.197786 7 H 3.259280 3.627134 4.167101 2.125956 2.451292 8 H 2.656981 2.484782 3.723537 2.143908 3.065056 9 C 3.440857 3.595938 4.253753 2.535465 2.966861 10 H 3.991284 4.374811 4.664098 2.901930 2.937336 11 H 4.284412 4.252441 5.183613 3.439976 3.952844 12 C 3.354306 3.334052 3.967735 2.927714 3.441113 13 H 3.351811 2.989575 4.015451 3.264679 4.013509 14 C 4.014395 4.172493 4.325816 3.641743 3.846467 15 H 4.450933 4.498226 4.595236 4.353996 4.596719 16 H 4.565254 4.915065 4.825814 3.962083 3.895879 6 7 8 9 10 6 C 0.000000 7 H 1.085969 0.000000 8 H 1.084032 1.744753 0.000000 9 C 1.553766 2.150780 2.175049 0.000000 10 H 2.175481 2.388578 3.048428 1.084045 0.000000 11 H 2.148426 2.520932 2.383689 1.086665 1.748174 12 C 2.542808 3.445571 2.911229 1.501556 2.135854 13 H 2.862962 3.873672 2.832327 2.189885 3.069442 14 C 3.616939 4.424778 4.165579 2.510116 2.622542 15 H 4.494779 5.383344 4.923186 3.496710 3.692662 16 H 3.933316 4.535391 4.675716 2.744452 2.408016 11 12 13 14 15 11 H 0.000000 12 C 2.119990 0.000000 13 H 2.513444 1.075707 0.000000 14 C 3.193278 1.348781 2.117020 0.000000 15 H 4.113244 2.128317 2.487157 1.071258 0.000000 16 H 3.444315 2.108960 3.065561 1.073757 1.823420 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.873064 -1.140353 -0.218648 2 1 0 1.758754 -1.144083 -1.287167 3 1 0 2.055198 -2.099625 0.225078 4 6 0 1.446008 -0.137503 0.493231 5 1 0 1.447797 -0.210715 1.566771 6 6 0 0.860818 1.126411 -0.075731 7 1 0 1.236550 1.978087 0.483555 8 1 0 1.168129 1.262698 -1.106319 9 6 0 -0.690038 1.143083 0.017848 10 1 0 -0.994906 1.333395 1.040585 11 1 0 -1.046579 1.973721 -0.585276 12 6 0 -1.313400 -0.127022 -0.485069 13 1 0 -1.116929 -0.359680 -1.516774 14 6 0 -2.104912 -0.914712 0.271411 15 1 0 -2.521611 -1.833665 -0.088422 16 1 0 -2.415641 -0.599560 1.249717 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2544656 2.5020357 1.9314192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.1282457784 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.005892 0.000089 0.012670 Ang= 1.60 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723476. 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. SCF Done: E(RHF) = -231.682573743 A.U. after 13 cycles NFock= 13 Conv=0.19D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.029626000 -0.003254549 -0.008470575 2 1 -0.007344562 -0.003878353 -0.003406844 3 1 -0.011114246 -0.001666098 -0.005906991 4 6 -0.008968768 0.009457537 0.013687138 5 1 0.000255376 0.000616127 0.001090025 6 6 -0.007450392 -0.000164544 0.001029507 7 1 -0.000201648 -0.001841880 0.001112591 8 1 0.002359475 -0.000172703 -0.001953186 9 6 -0.000162234 -0.001193866 0.005419329 10 1 0.000436739 0.000631936 -0.001781779 11 1 -0.001190789 0.000645613 0.001410279 12 6 0.027248688 0.031790829 -0.001130305 13 1 0.000207478 0.002599228 -0.006305743 14 6 -0.021507306 -0.034031957 0.010578278 15 1 0.001211093 -0.002359404 0.000378387 16 1 -0.003404905 0.002822083 -0.005750112 ------------------------------------------------------------------- Cartesian Forces: Max 0.034031957 RMS 0.010471383 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.041317283 RMS 0.006486494 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 9 8 DE= 3.81D-04 DEPred=-1.20D-02 R=-3.17D-02 Trust test=-3.17D-02 RLast= 8.38D-01 DXMaxT set to 3.57D-01 ITU= -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00237 0.00237 0.00238 0.00255 Eigenvalues --- 0.00298 0.00364 0.01777 0.03926 0.04014 Eigenvalues --- 0.05140 0.05352 0.05371 0.09122 0.09183 Eigenvalues --- 0.12719 0.12773 0.15342 0.15673 0.15778 Eigenvalues --- 0.16001 0.16035 0.17434 0.20159 0.21355 Eigenvalues --- 0.21743 0.22928 0.27942 0.28261 0.28497 Eigenvalues --- 0.35617 0.36787 0.37171 0.37198 0.37225 Eigenvalues --- 0.37228 0.37230 0.37230 0.37231 0.37242 Eigenvalues --- 0.38091 0.61358 RFO step: Lambda=-1.11219274D-02 EMin= 2.28979103D-03 Quartic linear search produced a step of -0.51208. Iteration 1 RMS(Cart)= 0.13052524 RMS(Int)= 0.02044309 Iteration 2 RMS(Cart)= 0.02235466 RMS(Int)= 0.00154418 Iteration 3 RMS(Cart)= 0.00087641 RMS(Int)= 0.00126598 Iteration 4 RMS(Cart)= 0.00000112 RMS(Int)= 0.00126598 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00126598 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03074 0.00098 0.00124 -0.00265 -0.00142 2.02932 R2 2.02674 0.00126 0.00201 -0.00099 0.00102 2.02776 R3 2.46017 0.02229 -0.00866 0.13908 0.13042 2.59059 R4 2.03341 0.00054 0.00209 -0.00711 -0.00503 2.02838 R5 2.84317 0.00335 0.00338 0.01183 0.01522 2.85839 R6 2.05218 0.00020 0.00168 -0.00666 -0.00498 2.04720 R7 2.04852 0.00031 0.00129 -0.00369 -0.00240 2.04613 R8 2.93619 0.00406 0.00506 0.02125 0.02632 2.96251 R9 2.04855 -0.00011 0.00013 0.00060 0.00073 2.04928 R10 2.05350 0.00070 0.00080 -0.00132 -0.00052 2.05298 R11 2.83753 0.00429 0.00303 0.00736 0.01039 2.84792 R12 2.03279 -0.00021 0.00218 -0.00290 -0.00072 2.03208 R13 2.54883 -0.04132 -0.01483 -0.09225 -0.10707 2.44176 R14 2.02438 0.00103 0.00334 -0.00172 0.00162 2.02600 R15 2.02911 0.00043 0.00149 -0.00316 -0.00167 2.02744 A1 2.01124 -0.00102 -0.00321 0.00702 0.00724 2.01847 A2 2.10771 0.00339 0.01799 -0.02469 -0.00329 2.10443 A3 2.11585 0.00309 -0.00688 0.04557 0.04211 2.15795 A4 2.08586 0.00010 0.00343 -0.01632 -0.01056 2.07530 A5 2.17477 0.00191 -0.00294 0.01365 0.01304 2.18781 A6 2.02093 -0.00189 -0.00270 -0.00263 -0.00299 2.01795 A7 1.90657 -0.00039 0.00232 -0.02876 -0.02663 1.87994 A8 1.93357 -0.00175 -0.00354 -0.01119 -0.01500 1.91858 A9 1.95461 0.00384 0.01196 0.02961 0.04160 1.99621 A10 1.86809 0.00085 0.00125 0.00264 0.00369 1.87178 A11 1.88169 -0.00202 -0.00982 0.00748 -0.00203 1.87966 A12 1.91651 -0.00067 -0.00281 -0.00075 -0.00349 1.91301 A13 1.91709 -0.00123 0.00132 -0.01611 -0.01478 1.90231 A14 1.87787 -0.00125 -0.00683 0.01163 0.00478 1.88265 A15 1.96613 0.00355 0.00256 0.01698 0.01953 1.98567 A16 1.87252 0.00058 -0.00008 -0.00237 -0.00246 1.87006 A17 1.92595 -0.00106 -0.00148 0.00146 0.00005 1.92600 A18 1.90124 -0.00072 0.00429 -0.01222 -0.00804 1.89320 A19 2.01347 0.00122 -0.00768 0.02557 0.01948 2.03295 A20 2.15287 0.00413 0.02987 -0.04166 -0.01010 2.14276 A21 2.11623 -0.00533 -0.02582 0.01123 -0.01280 2.10344 A22 2.14224 -0.00289 -0.01962 0.02888 0.00550 2.14774 A23 2.10531 0.00215 0.03058 -0.03840 -0.01158 2.09372 A24 2.03225 0.00110 -0.00924 0.01951 0.00649 2.03873 D1 2.99698 0.00885 0.18553 -0.06313 0.12231 3.11929 D2 -0.08084 0.00655 0.09020 0.04133 0.13183 0.05099 D3 0.20021 -0.00980 -0.13808 -0.16070 -0.29908 -0.09886 D4 -2.87760 -0.01210 -0.23341 -0.05623 -0.28955 3.11603 D5 -2.42330 0.00226 0.01121 0.05297 0.06398 -2.35932 D6 -0.36963 0.00203 0.01205 0.03197 0.04430 -0.32533 D7 1.77659 0.00263 0.01438 0.04402 0.05860 1.83519 D8 0.77993 -0.00002 -0.08053 0.15442 0.07350 0.85343 D9 2.83361 -0.00026 -0.07970 0.13342 0.05382 2.88743 D10 -1.30336 0.00035 -0.07737 0.14547 0.06812 -1.23524 D11 1.30750 -0.00052 0.02824 -0.08521 -0.05698 1.25052 D12 -2.94278 -0.00118 0.02503 -0.09011 -0.06510 -3.00788 D13 -0.84704 -0.00075 0.02734 -0.08722 -0.05980 -0.90684 D14 -0.79037 -0.00105 0.02466 -0.07248 -0.04794 -0.83831 D15 1.24254 -0.00171 0.02145 -0.07738 -0.05606 1.18648 D16 -2.94491 -0.00128 0.02377 -0.07449 -0.05076 -2.99567 D17 -2.81985 -0.00057 0.03003 -0.07942 -0.04933 -2.86917 D18 -0.78694 -0.00123 0.02682 -0.08432 -0.05745 -0.84439 D19 1.30880 -0.00080 0.02914 -0.08143 -0.05215 1.25665 D20 -1.06045 0.00066 0.03720 -0.05687 -0.02028 -1.08072 D21 2.11865 -0.00010 -0.05182 0.08948 0.03835 2.15701 D22 3.07313 0.00051 0.03473 -0.04918 -0.01511 3.05803 D23 -0.03095 -0.00026 -0.05428 0.09717 0.04352 0.01257 D24 1.02176 0.00084 0.03314 -0.03985 -0.00739 1.01437 D25 -2.08232 0.00008 -0.05588 0.10650 0.05124 -2.03109 D26 -3.10967 -0.00083 0.00538 -0.09318 -0.08706 3.08645 D27 0.12351 -0.00578 -0.03670 -0.22865 -0.26435 -0.14084 D28 0.07157 -0.00179 -0.08712 0.06131 -0.02680 0.04476 D29 -2.97844 -0.00675 -0.12920 -0.07416 -0.20409 3.10066 Item Value Threshold Converged? Maximum Force 0.041317 0.000450 NO RMS Force 0.006486 0.000300 NO Maximum Displacement 0.625084 0.001800 NO RMS Displacement 0.143654 0.001200 NO Predicted change in Energy=-1.120016D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.469608 2.144220 -1.298090 2 1 0 -3.203546 1.105052 -1.348512 3 1 0 -3.502361 2.661431 -2.237691 4 6 0 -3.823033 2.716371 -0.103498 5 1 0 -4.063991 3.762091 -0.080230 6 6 0 -3.821618 2.015532 1.236936 7 1 0 -4.743150 2.273506 1.744714 8 1 0 -3.824342 0.942475 1.092311 9 6 0 -2.631852 2.416842 2.175585 10 1 0 -2.792117 3.426856 2.536390 11 1 0 -2.653885 1.760350 3.040901 12 6 0 -1.278112 2.301905 1.523359 13 1 0 -0.983461 1.319526 1.200182 14 6 0 -0.453621 3.293602 1.443811 15 1 0 0.529318 3.204765 1.025040 16 1 0 -0.769117 4.277270 1.733501 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073872 0.000000 3 H 1.073047 1.817208 0.000000 4 C 1.370882 2.128421 2.158849 0.000000 5 H 2.110445 3.067370 2.486266 1.073374 0.000000 6 C 2.562582 2.809898 3.548540 1.512594 2.200940 7 H 3.301103 3.647425 4.189223 2.111547 2.451032 8 H 2.698898 2.523774 3.761303 2.139316 3.063090 9 C 3.583654 3.803537 4.504954 2.588986 2.991558 10 H 4.099681 4.544504 4.886939 2.921743 2.928608 11 H 4.431659 4.471968 5.421752 3.488284 3.966967 12 C 3.576044 3.658879 4.384294 3.048781 3.530547 13 H 3.619725 3.386831 4.468169 3.422562 4.134639 14 C 4.235006 4.488754 4.821609 3.752372 3.946765 15 H 4.744797 4.896614 5.214888 4.522730 4.757177 16 H 4.586185 5.048586 5.084478 3.890678 3.796212 6 7 8 9 10 6 C 0.000000 7 H 1.083334 0.000000 8 H 1.082763 1.743985 0.000000 9 C 1.567691 2.159578 2.183867 0.000000 10 H 2.177220 2.400729 3.053359 1.084432 0.000000 11 H 2.164026 2.511665 2.415759 1.086388 1.746677 12 C 2.575552 3.472218 2.918414 1.507057 2.141018 13 H 2.922483 3.916868 2.867823 2.207421 3.081806 14 C 3.608277 4.419412 4.124696 2.459449 2.584579 15 H 4.515509 5.402231 4.906816 3.455079 3.655877 16 H 3.831422 4.450634 4.567974 2.669534 2.336743 11 12 13 14 15 11 H 0.000000 12 C 2.118719 0.000000 13 H 2.524459 1.075328 0.000000 14 C 3.121333 1.292121 2.058412 0.000000 15 H 4.035197 2.080933 2.423489 1.072115 0.000000 16 H 3.405369 2.050684 3.013075 1.072875 1.827052 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.062663 -1.077915 -0.213012 2 1 0 2.066699 -1.062787 -1.286770 3 1 0 2.584470 -1.897771 0.241942 4 6 0 1.492909 -0.052715 0.496681 5 1 0 1.485461 -0.105205 1.568744 6 6 0 0.776867 1.136103 -0.104930 7 1 0 1.121836 2.024193 0.410729 8 1 0 1.050720 1.243225 -1.146998 9 6 0 -0.784505 1.085189 0.026139 10 1 0 -1.057529 1.255971 1.061650 11 1 0 -1.194626 1.907724 -0.553065 12 6 0 -1.394285 -0.199991 -0.471559 13 1 0 -1.252084 -0.426341 -1.513132 14 6 0 -2.143156 -0.950752 0.266769 15 1 0 -2.619088 -1.840008 -0.096747 16 1 0 -2.248812 -0.738515 1.313120 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4257190 2.2863706 1.8213259 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4391905860 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999835 0.011297 -0.002944 -0.013952 Ang= 2.08 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999628 0.005415 -0.003275 -0.026539 Ang= 3.13 deg. Keep R1 ints in memory in canonical form, NReq=4723139. 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. SCF Done: E(RHF) = -231.683802099 A.U. after 12 cycles NFock= 12 Conv=0.38D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.021980805 0.017641161 0.055050889 2 1 0.000704909 -0.000661316 0.000886267 3 1 0.001331963 0.004551452 0.003417420 4 6 0.025699345 -0.020818807 -0.052083620 5 1 -0.002287371 0.001629170 -0.001039446 6 6 0.001093184 -0.001707679 -0.002440633 7 1 -0.001622890 -0.001637997 0.002700895 8 1 0.001950366 -0.001141453 -0.000732060 9 6 -0.008087917 -0.001741129 -0.007146282 10 1 0.001715442 0.000637210 -0.001482516 11 1 -0.001889298 0.000041110 0.000323662 12 6 -0.017653336 -0.024912151 0.010656443 13 1 -0.001640407 -0.000849789 -0.001302591 14 6 0.017368165 0.026544578 -0.010187098 15 1 0.000804763 -0.000082626 0.000000499 16 1 0.004493885 0.002508266 0.003378172 ------------------------------------------------------------------- Cartesian Forces: Max 0.055050889 RMS 0.014457544 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065849850 RMS 0.009542695 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 10 DE= -8.47D-04 DEPred=-1.12D-02 R= 7.56D-02 Trust test= 7.56D-02 RLast= 7.40D-01 DXMaxT set to 1.78D-01 ITU= -1 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00209 0.00237 0.00237 0.00243 0.00254 Eigenvalues --- 0.00264 0.00409 0.02401 0.03773 0.03835 Eigenvalues --- 0.04535 0.05285 0.05346 0.09348 0.09572 Eigenvalues --- 0.12922 0.12997 0.15186 0.15645 0.15979 Eigenvalues --- 0.16011 0.16109 0.17908 0.20327 0.21283 Eigenvalues --- 0.22054 0.23682 0.28260 0.28432 0.28947 Eigenvalues --- 0.36776 0.37155 0.37194 0.37218 0.37228 Eigenvalues --- 0.37230 0.37230 0.37231 0.37245 0.37272 Eigenvalues --- 0.47556 0.64230 RFO step: Lambda=-4.66115219D-03 EMin= 2.09201924D-03 Quartic linear search produced a step of -0.48106. Iteration 1 RMS(Cart)= 0.05915077 RMS(Int)= 0.00279666 Iteration 2 RMS(Cart)= 0.00321466 RMS(Int)= 0.00060710 Iteration 3 RMS(Cart)= 0.00001189 RMS(Int)= 0.00060701 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00060701 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02932 0.00077 0.00184 -0.00020 0.00164 2.03096 R2 2.02776 -0.00084 0.00140 -0.00004 0.00136 2.02913 R3 2.59059 -0.06585 -0.07088 -0.03852 -0.10940 2.48120 R4 2.02838 0.00208 0.00438 0.00018 0.00456 2.03294 R5 2.85839 -0.00444 -0.00414 -0.00427 -0.00841 2.84998 R6 2.04720 0.00226 0.00398 0.00111 0.00509 2.05229 R7 2.04613 0.00122 0.00236 0.00064 0.00301 2.04913 R8 2.96251 -0.00661 -0.00790 -0.00814 -0.01604 2.94646 R9 2.04928 -0.00015 -0.00023 0.00039 0.00016 2.04943 R10 2.05298 0.00027 0.00100 0.00028 0.00128 2.05425 R11 2.84792 0.00168 -0.00215 0.00006 -0.00210 2.84583 R12 2.03208 0.00072 0.00240 -0.00038 0.00202 2.03410 R13 2.44176 0.03712 0.03758 -0.01299 0.02459 2.46635 R14 2.02600 0.00074 0.00236 -0.00068 0.00167 2.02768 R15 2.02744 0.00189 0.00221 -0.00019 0.00201 2.02945 A1 2.01847 0.00392 -0.00650 0.00537 -0.00016 2.01832 A2 2.10443 0.00225 0.01848 0.00525 0.02470 2.12913 A3 2.15795 -0.00600 -0.02672 0.00281 -0.02294 2.13502 A4 2.07530 0.00158 0.00830 0.00089 0.01015 2.08545 A5 2.18781 -0.00457 -0.00904 0.00061 -0.00747 2.18034 A6 2.01795 0.00307 -0.00110 -0.00082 -0.00097 2.01698 A7 1.87994 0.00350 0.01499 0.00859 0.02357 1.90351 A8 1.91858 0.00232 0.00389 0.00215 0.00592 1.92449 A9 1.99621 -0.00721 -0.00878 -0.01540 -0.02420 1.97201 A10 1.87178 -0.00081 -0.00060 0.00256 0.00196 1.87374 A11 1.87966 0.00078 -0.00825 0.00380 -0.00437 1.87529 A12 1.91301 0.00174 -0.00096 -0.00042 -0.00142 1.91159 A13 1.90231 0.00174 0.00835 0.00288 0.01122 1.91353 A14 1.88265 -0.00122 -0.00871 0.00072 -0.00803 1.87462 A15 1.98567 -0.00153 -0.00699 -0.00456 -0.01155 1.97411 A16 1.87006 0.00018 0.00110 0.00226 0.00335 1.87341 A17 1.92600 -0.00071 -0.00141 -0.00014 -0.00154 1.92446 A18 1.89320 0.00162 0.00790 -0.00077 0.00714 1.90033 A19 2.03295 -0.00519 -0.01659 -0.00773 -0.02357 2.00938 A20 2.14276 0.00806 0.03292 0.00548 0.03914 2.18190 A21 2.10344 -0.00267 -0.01810 0.00491 -0.01247 2.09096 A22 2.14774 -0.00267 -0.02108 0.00406 -0.01939 2.12835 A23 2.09372 0.00574 0.03430 0.00379 0.03572 2.12944 A24 2.03873 -0.00278 -0.01180 -0.00070 -0.01488 2.02385 D1 3.11929 0.00029 0.11546 -0.09326 0.02208 3.14136 D2 0.05099 -0.00122 0.02132 -0.10501 -0.08360 -0.03261 D3 -0.09886 0.00325 0.01416 0.12715 0.14122 0.04236 D4 3.11603 0.00174 -0.07998 0.11540 0.03554 -3.13161 D5 -2.35932 0.00036 -0.02024 0.13989 0.11968 -2.23964 D6 -0.32533 0.00261 -0.00999 0.14894 0.13905 -0.18627 D7 1.83519 0.00141 -0.01468 0.13869 0.12413 1.95932 D8 0.85343 -0.00106 -0.11102 0.12843 0.01728 0.87071 D9 2.88743 0.00119 -0.10076 0.13748 0.03665 2.92408 D10 -1.23524 -0.00001 -0.10545 0.12722 0.02172 -1.21352 D11 1.25052 -0.00062 0.05394 -0.11027 -0.05635 1.19416 D12 -3.00788 -0.00016 0.05483 -0.10570 -0.05087 -3.05875 D13 -0.90684 0.00007 0.05445 -0.10905 -0.05461 -0.96146 D14 -0.83831 -0.00109 0.04623 -0.11415 -0.06795 -0.90626 D15 1.18648 -0.00063 0.04713 -0.10958 -0.06247 1.12401 D16 -2.99567 -0.00040 0.04675 -0.11294 -0.06621 -3.06188 D17 -2.86917 -0.00148 0.05194 -0.11908 -0.06710 -2.93628 D18 -0.84439 -0.00102 0.05283 -0.11451 -0.06162 -0.90601 D19 1.25665 -0.00080 0.05246 -0.11786 -0.06537 1.19129 D20 -1.08072 0.00216 0.04470 0.07207 0.11653 -0.96420 D21 2.15701 -0.00009 -0.06713 0.04024 -0.02667 2.13034 D22 3.05803 0.00153 0.03990 0.07171 0.11137 -3.11378 D23 0.01257 -0.00071 -0.07193 0.03988 -0.03182 -0.01925 D24 1.01437 0.00076 0.03468 0.06952 0.10398 1.11835 D25 -2.03109 -0.00148 -0.07714 0.03768 -0.03921 -2.07030 D26 3.08645 0.00075 0.04694 0.00244 0.04978 3.13624 D27 -0.14084 0.00480 0.09269 0.10464 0.19763 0.05679 D28 0.04476 -0.00148 -0.06895 -0.02998 -0.09922 -0.05446 D29 3.10066 0.00257 -0.02319 0.07223 0.04863 -3.13390 Item Value Threshold Converged? Maximum Force 0.065850 0.000450 NO RMS Force 0.009543 0.000300 NO Maximum Displacement 0.212484 0.001800 NO RMS Displacement 0.059807 0.001200 NO Predicted change in Energy=-6.995997D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.505005 2.146094 -1.262187 2 1 0 -3.234772 1.108993 -1.342572 3 1 0 -3.494344 2.701610 -2.181025 4 6 0 -3.783844 2.704744 -0.107151 5 1 0 -4.049490 3.746665 -0.073271 6 6 0 -3.803591 1.984668 1.217839 7 1 0 -4.746965 2.185863 1.716856 8 1 0 -3.741123 0.913111 1.063927 9 6 0 -2.661287 2.441013 2.175962 10 1 0 -2.840201 3.461576 2.496290 11 1 0 -2.707672 1.810957 3.060601 12 6 0 -1.291371 2.319508 1.562409 13 1 0 -1.041788 1.340286 1.191649 14 6 0 -0.447080 3.303731 1.414573 15 1 0 0.520711 3.160210 0.973990 16 1 0 -0.656675 4.292767 1.776820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074740 0.000000 3 H 1.073767 1.818463 0.000000 4 C 1.312992 2.091451 2.093985 0.000000 5 H 2.066836 3.038454 2.417220 1.075785 0.000000 6 C 2.503145 2.765152 3.487393 1.508143 2.198195 7 H 3.227807 3.578613 4.126563 2.126932 2.475303 8 H 2.643256 2.466982 3.713400 2.140840 3.068767 9 C 3.552422 3.805685 4.443560 2.557790 2.948030 10 H 4.037153 4.519646 4.783589 2.870742 2.854172 11 H 4.408463 4.489824 5.374640 3.462896 3.920280 12 C 3.592853 3.698793 4.360320 3.024609 3.509907 13 H 3.569044 3.359309 4.386703 3.326785 4.054251 14 C 4.225645 4.493323 4.751493 3.715969 3.922656 15 H 4.715433 4.865964 5.126899 4.461559 4.725190 16 H 4.685803 5.149137 5.123346 3.981249 3.902852 6 7 8 9 10 6 C 0.000000 7 H 1.086025 0.000000 8 H 1.084354 1.748693 0.000000 9 C 1.559202 2.150798 2.176499 0.000000 10 H 2.178030 2.422955 3.059084 1.084514 0.000000 11 H 2.151043 2.470814 2.420920 1.087064 1.749444 12 C 2.557752 3.461624 2.868400 1.505948 2.139002 13 H 2.836101 3.836558 2.735910 2.191631 3.071848 14 C 3.611758 4.453090 4.085185 2.495337 2.630980 15 H 4.487866 5.408290 4.818793 3.476649 3.701884 16 H 3.942443 4.601425 4.630778 2.758038 2.444647 11 12 13 14 15 11 H 0.000000 12 C 2.123467 0.000000 13 H 2.547486 1.076397 0.000000 14 C 3.169867 1.305135 2.063611 0.000000 15 H 4.073927 2.082464 2.408505 1.073000 0.000000 16 H 3.466131 2.083881 3.034449 1.073939 1.820291 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.058421 -1.050362 -0.201637 2 1 0 2.086674 -1.043785 -1.275986 3 1 0 2.514691 -1.900284 0.269983 4 6 0 1.462754 -0.102437 0.484343 5 1 0 1.458675 -0.149295 1.559099 6 6 0 0.793594 1.108054 -0.116850 7 1 0 1.175762 2.001803 0.367518 8 1 0 1.032844 1.184347 -1.171726 9 6 0 -0.754686 1.102267 0.067285 10 1 0 -0.997509 1.235264 1.115864 11 1 0 -1.149096 1.962168 -0.468177 12 6 0 -1.408577 -0.145383 -0.465327 13 1 0 -1.196512 -0.367887 -1.496904 14 6 0 -2.143506 -0.963908 0.237008 15 1 0 -2.590699 -1.838367 -0.195047 16 1 0 -2.382832 -0.773344 1.266451 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5109329 2.3038884 1.8352786 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.5665704850 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999947 -0.008929 0.002354 0.004634 Ang= -1.18 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723263. 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. SCF Done: E(RHF) = -231.690239673 A.U. after 11 cycles NFock= 11 Conv=0.84D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004480074 -0.002024607 -0.003692913 2 1 -0.001193927 -0.000554582 0.000522072 3 1 -0.001359672 0.000616915 0.000700091 4 6 -0.004350377 0.001269192 0.002468332 5 1 0.001903231 0.001168566 0.000714505 6 6 0.002039134 0.000766654 0.001319113 7 1 -0.000584722 -0.001216976 -0.000014079 8 1 0.001470513 0.000002097 -0.000903070 9 6 -0.001959148 -0.000876693 0.001812754 10 1 0.000442739 0.000502153 -0.001097852 11 1 -0.000644813 0.000760845 0.000858725 12 6 -0.011891544 -0.010230539 -0.004791338 13 1 0.000739143 -0.000647211 0.000877280 14 6 0.012258315 0.009205698 0.004289739 15 1 -0.000201514 0.000149478 -0.001511523 16 1 -0.001147430 0.001109010 -0.001551834 ------------------------------------------------------------------- Cartesian Forces: Max 0.012258315 RMS 0.003619121 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014809558 RMS 0.002027940 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 11 DE= -6.44D-03 DEPred=-7.00D-03 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-01 DXNew= 3.0000D-01 1.4321D+00 Trust test= 9.20D-01 RLast= 4.77D-01 DXMaxT set to 3.00D-01 ITU= 1 -1 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00222 0.00237 0.00237 0.00240 0.00257 Eigenvalues --- 0.00262 0.00451 0.02785 0.03905 0.03931 Eigenvalues --- 0.04588 0.05334 0.05368 0.09237 0.09328 Eigenvalues --- 0.12818 0.12867 0.15167 0.15644 0.15964 Eigenvalues --- 0.16013 0.16133 0.17879 0.20363 0.21273 Eigenvalues --- 0.22105 0.23373 0.28268 0.28392 0.28691 Eigenvalues --- 0.36773 0.37157 0.37173 0.37218 0.37227 Eigenvalues --- 0.37228 0.37230 0.37230 0.37244 0.37255 Eigenvalues --- 0.45519 0.57716 RFO step: Lambda=-3.81751648D-03 EMin= 2.22171654D-03 Quartic linear search produced a step of -0.04215. Iteration 1 RMS(Cart)= 0.07791926 RMS(Int)= 0.01309267 Iteration 2 RMS(Cart)= 0.01060347 RMS(Int)= 0.00335869 Iteration 3 RMS(Cart)= 0.00028230 RMS(Int)= 0.00334887 Iteration 4 RMS(Cart)= 0.00000153 RMS(Int)= 0.00334887 Iteration 5 RMS(Cart)= 0.00000002 RMS(Int)= 0.00334887 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03096 0.00020 -0.00007 -0.00157 -0.00164 2.02932 R2 2.02913 -0.00029 -0.00006 -0.00176 -0.00182 2.02731 R3 2.48120 0.00342 0.00461 -0.01997 -0.01536 2.46583 R4 2.03294 0.00068 -0.00019 0.00151 0.00131 2.03425 R5 2.84998 -0.00041 0.00035 -0.00341 -0.00306 2.84692 R6 2.05229 0.00028 -0.00021 0.00073 0.00052 2.05281 R7 2.04913 0.00021 -0.00013 -0.00058 -0.00070 2.04843 R8 2.94646 -0.00245 0.00068 -0.02340 -0.02272 2.92374 R9 2.04943 0.00008 -0.00001 -0.00100 -0.00101 2.04843 R10 2.05425 0.00029 -0.00005 -0.00252 -0.00257 2.05168 R11 2.84583 0.00091 0.00009 -0.00693 -0.00685 2.83898 R12 2.03410 0.00046 -0.00009 0.00067 0.00058 2.03468 R13 2.46635 0.01481 -0.00104 0.06321 0.06217 2.52852 R14 2.02768 0.00042 -0.00007 -0.00101 -0.00108 2.02659 R15 2.02945 0.00072 -0.00008 -0.00150 -0.00159 2.02786 A1 2.01832 0.00129 0.00001 0.00708 0.00504 2.02336 A2 2.12913 -0.00010 -0.00104 0.01769 0.01461 2.14374 A3 2.13502 -0.00113 0.00097 -0.02066 -0.02173 2.11328 A4 2.08545 0.00065 -0.00043 0.01428 0.01193 2.09738 A5 2.18034 -0.00048 0.00031 -0.01103 -0.01260 2.16774 A6 2.01698 -0.00015 0.00004 -0.00026 -0.00208 2.01490 A7 1.90351 0.00034 -0.00099 0.01931 0.01830 1.92180 A8 1.92449 0.00037 -0.00025 0.00597 0.00555 1.93005 A9 1.97201 -0.00158 0.00102 -0.03001 -0.02900 1.94301 A10 1.87374 -0.00011 -0.00008 0.00194 0.00177 1.87551 A11 1.87529 0.00065 0.00018 0.00288 0.00319 1.87849 A12 1.91159 0.00039 0.00006 0.00146 0.00146 1.91306 A13 1.91353 0.00048 -0.00047 0.00661 0.00600 1.91953 A14 1.87462 0.00077 0.00034 0.00607 0.00650 1.88113 A15 1.97411 -0.00225 0.00049 -0.03059 -0.03012 1.94399 A16 1.87341 -0.00029 -0.00014 0.00311 0.00289 1.87629 A17 1.92446 0.00053 0.00006 0.00094 0.00089 1.92535 A18 1.90033 0.00086 -0.00030 0.01574 0.01547 1.91580 A19 2.00938 0.00025 0.00099 -0.00544 -0.00681 2.00257 A20 2.18190 -0.00010 -0.00165 0.01123 0.00721 2.18911 A21 2.09096 -0.00010 0.00053 -0.00070 -0.00256 2.08840 A22 2.12835 0.00003 0.00082 -0.00801 -0.02240 2.10595 A23 2.12944 -0.00008 -0.00151 0.02634 0.00964 2.13908 A24 2.02385 0.00020 0.00063 -0.00153 -0.01664 2.00721 D1 3.14136 0.00059 -0.00093 0.08316 0.08190 -3.05992 D2 -0.03261 0.00147 0.00352 0.19996 0.20367 0.17106 D3 0.04236 -0.00136 -0.00595 -0.03827 -0.04441 -0.00205 D4 -3.13161 -0.00048 -0.00150 0.07853 0.07736 -3.05425 D5 -2.23964 0.00014 -0.00504 0.03579 0.03087 -2.20877 D6 -0.18627 0.00043 -0.00586 0.05318 0.04759 -0.13868 D7 1.95932 0.00008 -0.00523 0.03808 0.03314 1.99246 D8 0.87071 0.00100 -0.00073 0.14875 0.14769 1.01840 D9 2.92408 0.00129 -0.00154 0.16614 0.16441 3.08848 D10 -1.21352 0.00095 -0.00092 0.15104 0.14996 -1.06356 D11 1.19416 -0.00077 0.00238 -0.08806 -0.08571 1.10846 D12 -3.05875 -0.00044 0.00214 -0.07754 -0.07540 -3.13416 D13 -0.96146 -0.00023 0.00230 -0.07250 -0.07022 -1.03167 D14 -0.90626 -0.00068 0.00286 -0.09571 -0.09287 -0.99913 D15 1.12401 -0.00035 0.00263 -0.08519 -0.08257 1.04145 D16 -3.06188 -0.00013 0.00279 -0.08015 -0.07738 -3.13926 D17 -2.93628 -0.00111 0.00283 -0.10037 -0.09751 -3.03379 D18 -0.90601 -0.00078 0.00260 -0.08984 -0.08720 -0.99321 D19 1.19129 -0.00057 0.00276 -0.08480 -0.08202 1.10927 D20 -0.96420 -0.00074 -0.00491 -0.04724 -0.05197 -1.01617 D21 2.13034 0.00046 0.00112 0.07923 0.08035 2.21069 D22 -3.11378 -0.00015 -0.00469 -0.03454 -0.03917 3.13023 D23 -0.01925 0.00106 0.00134 0.09192 0.09315 0.07390 D24 1.11835 -0.00061 -0.00438 -0.04821 -0.05256 1.06579 D25 -2.07030 0.00059 0.00165 0.07826 0.07976 -1.99054 D26 3.13624 0.00063 -0.00210 0.18579 0.18192 -2.96503 D27 0.05679 -0.00243 -0.00833 -0.15159 -0.15824 -0.10145 D28 -0.05446 0.00189 0.00418 0.31764 0.32014 0.26569 D29 -3.13390 -0.00117 -0.00205 -0.01974 -0.02002 3.12927 Item Value Threshold Converged? Maximum Force 0.014810 0.000450 NO RMS Force 0.002028 0.000300 NO Maximum Displacement 0.238333 0.001800 NO RMS Displacement 0.079671 0.001200 NO Predicted change in Energy=-2.673254D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.474623 2.168662 -1.241488 2 1 0 -3.360893 1.110172 -1.382437 3 1 0 -3.401017 2.770363 -2.126613 4 6 0 -3.775322 2.700469 -0.088479 5 1 0 -3.952864 3.759370 -0.010909 6 6 0 -3.791920 1.944221 1.214376 7 1 0 -4.749435 2.075557 1.710322 8 1 0 -3.658627 0.882606 1.040529 9 6 0 -2.692407 2.455075 2.175554 10 1 0 -2.882465 3.489073 2.439637 11 1 0 -2.750922 1.869044 3.087637 12 6 0 -1.325507 2.314663 1.568222 13 1 0 -1.057779 1.309996 1.288473 14 6 0 -0.425717 3.297591 1.447514 15 1 0 0.460923 3.158345 0.860503 16 1 0 -0.645924 4.316588 1.701869 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073872 0.000000 3 H 1.072804 1.819791 0.000000 4 C 1.304863 2.091679 2.073398 0.000000 5 H 2.067218 3.041343 2.399765 1.076480 0.000000 6 C 2.486427 2.761315 3.463744 1.506526 2.195904 7 H 3.216674 3.524936 4.125900 2.138948 2.536215 8 H 2.625909 2.451774 3.696048 2.143106 3.076990 9 C 3.517111 3.861985 4.371518 2.521660 2.840872 10 H 3.955352 4.527285 4.651459 2.794720 2.687747 11 H 4.399413 4.574878 5.331359 3.439240 3.823477 12 C 3.540408 3.781532 4.262301 2.982465 3.388781 13 H 3.602658 3.532425 4.391611 3.348799 4.008659 14 C 4.219128 4.626951 4.680252 3.733052 3.844607 15 H 4.570160 4.881810 4.897752 4.365316 4.538954 16 H 4.612860 5.212015 4.963730 3.950989 3.765627 6 7 8 9 10 6 C 0.000000 7 H 1.086299 0.000000 8 H 1.083981 1.749748 0.000000 9 C 1.547179 2.142857 2.166684 0.000000 10 H 2.171391 2.452652 3.058365 1.083981 0.000000 11 H 2.144395 2.435918 2.446965 1.085703 1.749771 12 C 2.519053 3.435207 2.787955 1.502326 2.136052 13 H 2.807714 3.793727 2.647366 2.184062 3.066437 14 C 3.635558 4.500774 4.055797 2.525422 2.656423 15 H 4.436890 5.389105 4.709786 3.488185 3.712316 16 H 3.970272 4.675584 4.615840 2.806724 2.496237 11 12 13 14 15 11 H 0.000000 12 C 2.130494 0.000000 13 H 2.533033 1.076705 0.000000 14 C 3.183916 1.338035 2.091728 0.000000 15 H 4.115625 2.098570 2.430228 1.072428 0.000000 16 H 3.513095 2.118348 3.062697 1.073100 1.809567 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.019974 -1.067468 -0.196821 2 1 0 2.215133 -0.992766 -1.250166 3 1 0 2.392720 -1.948906 0.287983 4 6 0 1.447759 -0.114011 0.485936 5 1 0 1.340359 -0.202436 1.553389 6 6 0 0.804488 1.100612 -0.130921 7 1 0 1.213579 2.004847 0.310725 8 1 0 1.005288 1.139012 -1.195449 9 6 0 -0.723787 1.111462 0.109946 10 1 0 -0.930950 1.182964 1.171542 11 1 0 -1.127533 2.001843 -0.362242 12 6 0 -1.378054 -0.111228 -0.467935 13 1 0 -1.226513 -0.246189 -1.525345 14 6 0 -2.178962 -0.950666 0.198570 15 1 0 -2.476391 -1.884447 -0.236964 16 1 0 -2.354199 -0.866128 1.253884 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4868542 2.3367262 1.8534586 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.9986897629 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.009059 0.002564 0.004791 Ang= -1.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723179. 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. SCF Done: E(RHF) = -231.686889908 A.U. after 12 cycles NFock= 12 Conv=0.28D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.006123609 -0.003033553 -0.017425661 2 1 0.005441531 -0.000082142 0.002322407 3 1 -0.000761755 -0.000539936 -0.001718563 4 6 0.003496119 0.003108014 0.014579712 5 1 0.001312424 0.000200710 0.000053014 6 6 -0.007479131 0.001437561 0.001392501 7 1 -0.001032196 -0.000754596 -0.000584675 8 1 0.000789895 -0.000137341 -0.001170075 9 6 0.001054527 0.000768863 0.002734474 10 1 -0.000277919 0.000530980 -0.000675539 11 1 0.000517428 -0.000034173 0.001402409 12 6 0.024274127 0.016959430 0.010026641 13 1 -0.000516074 0.001586094 -0.005864793 14 6 -0.026151644 -0.016053306 -0.018778944 15 1 0.006846782 -0.003582823 0.008803034 16 1 -0.001390505 -0.000373781 0.004904059 ------------------------------------------------------------------- Cartesian Forces: Max 0.026151644 RMS 0.008131387 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.028158862 RMS 0.004654440 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 12 11 DE= 3.35D-03 DEPred=-2.67D-03 R=-1.25D+00 Trust test=-1.25D+00 RLast= 6.27D-01 DXMaxT set to 1.50D-01 ITU= -1 1 -1 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00187 0.00237 0.00238 0.00244 0.00279 Eigenvalues --- 0.00356 0.02095 0.03211 0.04062 0.04123 Eigenvalues --- 0.05099 0.05373 0.05399 0.08964 0.09054 Eigenvalues --- 0.12633 0.12700 0.15038 0.15636 0.15904 Eigenvalues --- 0.16018 0.16120 0.18000 0.20333 0.21296 Eigenvalues --- 0.22059 0.23477 0.28211 0.28431 0.29057 Eigenvalues --- 0.36747 0.37156 0.37185 0.37200 0.37228 Eigenvalues --- 0.37229 0.37230 0.37235 0.37243 0.37280 Eigenvalues --- 0.47391 0.60527 RFO step: Lambda=-2.23157872D-03 EMin= 1.87189854D-03 Quartic linear search produced a step of -0.73775. Iteration 1 RMS(Cart)= 0.09934920 RMS(Int)= 0.02430680 Iteration 2 RMS(Cart)= 0.02715483 RMS(Int)= 0.00288871 Iteration 3 RMS(Cart)= 0.00166294 RMS(Int)= 0.00232812 Iteration 4 RMS(Cart)= 0.00000570 RMS(Int)= 0.00232811 Iteration 5 RMS(Cart)= 0.00000004 RMS(Int)= 0.00232811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02932 0.00035 0.00121 -0.00063 0.00058 2.02990 R2 2.02731 0.00106 0.00134 -0.00225 -0.00091 2.02640 R3 2.46583 0.01602 0.01133 0.01725 0.02858 2.49442 R4 2.03425 -0.00002 -0.00097 0.00114 0.00017 2.03442 R5 2.84692 0.00176 0.00226 -0.00175 0.00051 2.84743 R6 2.05281 0.00055 -0.00038 0.00040 0.00002 2.05283 R7 2.04843 0.00042 0.00052 -0.00023 0.00029 2.04872 R8 2.92374 0.00462 0.01676 -0.01259 0.00418 2.92792 R9 2.04843 0.00039 0.00074 -0.00007 0.00068 2.04910 R10 2.05168 0.00117 0.00190 -0.00017 0.00173 2.05341 R11 2.83898 0.00329 0.00505 0.00121 0.00626 2.84524 R12 2.03468 -0.00008 -0.00043 0.00006 -0.00037 2.03431 R13 2.52852 -0.02816 -0.04587 0.03813 -0.00774 2.52078 R14 2.02659 0.00131 0.00080 -0.00019 0.00060 2.02720 R15 2.02786 0.00109 0.00117 0.00103 0.00220 2.03007 A1 2.02336 0.00006 -0.00372 0.01277 0.01060 2.03396 A2 2.14374 -0.00225 -0.01078 -0.00745 -0.01669 2.12705 A3 2.11328 0.00246 0.01603 -0.01057 0.00701 2.12029 A4 2.09738 -0.00200 -0.00880 0.00249 -0.00542 2.09196 A5 2.16774 0.00358 0.00930 -0.00228 0.00790 2.17564 A6 2.01490 -0.00144 0.00154 -0.00197 0.00045 2.01535 A7 1.92180 -0.00132 -0.01350 0.00410 -0.00940 1.91240 A8 1.93005 -0.00123 -0.00410 -0.00092 -0.00490 1.92515 A9 1.94301 0.00263 0.02139 -0.01544 0.00597 1.94898 A10 1.87551 0.00035 -0.00130 0.00228 0.00101 1.87651 A11 1.87849 0.00019 -0.00236 0.00920 0.00676 1.88525 A12 1.91306 -0.00066 -0.00108 0.00167 0.00064 1.91370 A13 1.91953 -0.00163 -0.00443 -0.00252 -0.00683 1.91270 A14 1.88113 -0.00003 -0.00480 0.01078 0.00591 1.88704 A15 1.94399 0.00337 0.02222 -0.01591 0.00632 1.95031 A16 1.87629 0.00046 -0.00213 0.00187 -0.00020 1.87610 A17 1.92535 -0.00058 -0.00066 -0.00169 -0.00226 1.92309 A18 1.91580 -0.00170 -0.01141 0.00844 -0.00303 1.91277 A19 2.00257 0.00252 0.00502 0.00702 0.01384 2.01641 A20 2.18911 -0.00167 -0.00532 -0.01547 -0.01898 2.17013 A21 2.08840 -0.00075 0.00189 0.00047 0.00417 2.09258 A22 2.10595 0.00355 0.01653 0.01632 0.02211 2.12805 A23 2.13908 -0.00305 -0.00711 -0.00129 -0.01914 2.11994 A24 2.00721 0.00242 0.01227 0.01986 0.02131 2.02852 D1 -3.05992 -0.00398 -0.06042 -0.00795 -0.06819 -3.12811 D2 0.17106 -0.00590 -0.15026 0.01696 -0.13340 0.03767 D3 -0.00205 -0.00003 0.03276 -0.08560 -0.05274 -0.05479 D4 -3.05425 -0.00194 -0.05707 -0.06069 -0.11794 3.11099 D5 -2.20877 0.00190 -0.02278 0.13417 0.11135 -2.09742 D6 -0.13868 0.00073 -0.03511 0.13900 0.10377 -0.03491 D7 1.99246 0.00085 -0.02445 0.12986 0.10527 2.09773 D8 1.01840 0.00011 -0.10896 0.15781 0.04901 1.06741 D9 3.08848 -0.00106 -0.12129 0.16263 0.04143 3.12992 D10 -1.06356 -0.00094 -0.11063 0.15350 0.04293 -1.02063 D11 1.10846 -0.00001 0.06323 -0.13801 -0.07476 1.03370 D12 -3.13416 -0.00036 0.05563 -0.13099 -0.07536 3.07367 D13 -1.03167 -0.00043 0.05180 -0.12325 -0.07141 -1.10308 D14 -0.99913 -0.00009 0.06851 -0.13968 -0.07116 -1.07029 D15 1.04145 -0.00044 0.06091 -0.13267 -0.07176 0.96968 D16 -3.13926 -0.00051 0.05709 -0.12492 -0.06781 3.07612 D17 -3.03379 -0.00025 0.07194 -0.14841 -0.07650 -3.11028 D18 -0.99321 -0.00060 0.06434 -0.14139 -0.07710 -1.07032 D19 1.10927 -0.00068 0.06051 -0.13365 -0.07315 1.03612 D20 -1.01617 0.00037 0.03834 -0.03353 0.00468 -1.01149 D21 2.21069 -0.00100 -0.05928 0.07594 0.01668 2.22737 D22 3.13023 0.00054 0.02890 -0.01820 0.01064 3.14087 D23 0.07390 -0.00083 -0.06872 0.09127 0.02264 0.09654 D24 1.06579 0.00137 0.03878 -0.02465 0.01409 1.07988 D25 -1.99054 0.00000 -0.05884 0.08482 0.02609 -1.96444 D26 -2.96503 -0.00908 -0.13421 -0.20740 -0.34101 2.97714 D27 -0.10145 0.00413 0.11674 -0.05074 0.06548 -0.03596 D28 0.26569 -0.01065 -0.23619 -0.09322 -0.32889 -0.06320 D29 3.12927 0.00256 0.01477 0.06344 0.07761 -3.07630 Item Value Threshold Converged? Maximum Force 0.028159 0.000450 NO RMS Force 0.004654 0.000300 NO Maximum Displacement 0.596194 0.001800 NO RMS Displacement 0.117854 0.001200 NO Predicted change in Energy=-2.075455D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.597427 2.163115 -1.299607 2 1 0 -3.427076 1.110168 -1.426655 3 1 0 -3.661379 2.749568 -2.195073 4 6 0 -3.793942 2.698714 -0.109277 5 1 0 -3.974049 3.756393 -0.020525 6 6 0 -3.758908 1.936089 1.189803 7 1 0 -4.719088 2.025031 1.690014 8 1 0 -3.584705 0.882490 1.002912 9 6 0 -2.668462 2.482989 2.145015 10 1 0 -2.861642 3.528819 2.356465 11 1 0 -2.739445 1.941324 3.084322 12 6 0 -1.287469 2.315904 1.568925 13 1 0 -1.004793 1.305771 1.326858 14 6 0 -0.396422 3.301732 1.452413 15 1 0 0.623173 3.115166 1.175996 16 1 0 -0.632863 4.308523 1.743124 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074178 0.000000 3 H 1.072322 1.825649 0.000000 4 C 1.319989 2.096081 2.090623 0.000000 5 H 2.077601 3.046126 2.416633 1.076568 0.000000 6 C 2.504951 2.763713 3.482620 1.506795 2.196516 7 H 3.196095 3.495696 4.091161 2.132415 2.545317 8 H 2.634721 2.445297 3.703912 2.139956 3.075439 9 C 3.581999 3.900892 4.460192 2.528849 2.831198 10 H 3.971573 4.525659 4.686503 2.763719 2.634260 11 H 4.472600 4.638164 5.419892 3.447416 3.802472 12 C 3.686153 3.873657 4.471151 3.040611 3.437888 13 H 3.788813 3.672539 4.641766 3.432510 4.078905 14 C 4.372242 4.719836 4.926356 3.787565 3.895598 15 H 4.984824 5.215201 5.463987 4.619119 4.793463 16 H 4.759162 5.299491 5.206885 4.001911 3.818224 6 7 8 9 10 6 C 0.000000 7 H 1.086309 0.000000 8 H 1.084133 1.750524 0.000000 9 C 1.549388 2.149842 2.169216 0.000000 10 H 2.168635 2.481057 3.059082 1.084339 0.000000 11 H 2.151403 2.422826 2.483517 1.086617 1.750671 12 C 2.529033 3.446053 2.766286 1.505636 2.137616 13 H 2.828645 3.800684 2.634397 2.196136 3.074072 14 C 3.638717 4.513520 4.027397 2.512410 2.635562 15 H 4.537956 5.476528 4.766658 3.489055 3.702506 16 H 3.963177 4.681281 4.582465 2.763649 2.439586 11 12 13 14 15 11 H 0.000000 12 C 2.131895 0.000000 13 H 2.549828 1.076509 0.000000 14 C 3.162846 1.333940 2.090393 0.000000 15 H 4.040646 2.108024 2.438636 1.072747 0.000000 16 H 3.440950 2.104610 3.054199 1.074265 1.823009 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.144603 -1.021840 -0.190114 2 1 0 2.279325 -0.965366 -1.254313 3 1 0 2.639188 -1.829242 0.313237 4 6 0 1.469199 -0.104379 0.476569 5 1 0 1.364654 -0.186474 1.544899 6 6 0 0.780371 1.078700 -0.152932 7 1 0 1.195516 1.998210 0.249837 8 1 0 0.948999 1.086166 -1.223845 9 6 0 -0.742081 1.073938 0.134682 10 1 0 -0.909818 1.098454 1.205688 11 1 0 -1.167832 1.982027 -0.283464 12 6 0 -1.420223 -0.126637 -0.470033 13 1 0 -1.308850 -0.234885 -1.535279 14 6 0 -2.209417 -0.964262 0.204471 15 1 0 -2.790281 -1.718573 -0.289897 16 1 0 -2.385613 -0.843439 1.257278 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7200063 2.1986096 1.7914722 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.6735891771 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999951 -0.009871 0.000312 -0.000985 Ang= -1.14 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999980 -0.000751 -0.002320 -0.005760 Ang= -0.72 deg. Keep R1 ints in memory in canonical form, NReq=4723095. 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. SCF Done: E(RHF) = -231.690005369 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.007419817 0.002396318 0.004963758 2 1 0.001639074 0.000151067 0.000089568 3 1 0.002542098 0.000378993 -0.000849380 4 6 0.003109184 -0.003519942 -0.005101771 5 1 -0.000578552 -0.000101533 -0.000232142 6 6 -0.001663308 0.001615650 0.001503554 7 1 -0.001061227 -0.000382449 -0.000713025 8 1 0.000369618 -0.000269732 -0.000473152 9 6 -0.002644993 -0.000283412 -0.005093585 10 1 0.000111242 0.000315840 -0.000136929 11 1 0.001658574 -0.000061588 0.000277567 12 6 0.019110735 0.016909871 0.005914967 13 1 -0.000124463 0.000635430 -0.002091695 14 6 -0.012738085 -0.018484673 0.010145248 15 1 -0.001362436 0.000209264 -0.006171215 16 1 -0.000947643 0.000490896 -0.002031767 ------------------------------------------------------------------- Cartesian Forces: Max 0.019110735 RMS 0.005651075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.023364907 RMS 0.003269479 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 13 11 DE= 2.34D-04 DEPred=-2.08D-03 R=-1.13D-01 Trust test=-1.13D-01 RLast= 7.07D-01 DXMaxT set to 7.50D-02 ITU= -1 -1 1 -1 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.53426. Iteration 1 RMS(Cart)= 0.06620717 RMS(Int)= 0.00167758 Iteration 2 RMS(Cart)= 0.00256443 RMS(Int)= 0.00018285 Iteration 3 RMS(Cart)= 0.00000334 RMS(Int)= 0.00018284 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00018284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02990 0.00010 0.00057 0.00000 0.00057 2.03047 R2 2.02640 0.00076 0.00146 0.00000 0.00146 2.02785 R3 2.49442 -0.00546 -0.00706 0.00000 -0.00706 2.48735 R4 2.03442 -0.00002 -0.00079 0.00000 -0.00079 2.03363 R5 2.84743 0.00064 0.00136 0.00000 0.00136 2.84879 R6 2.05283 0.00058 -0.00029 0.00000 -0.00029 2.05254 R7 2.04872 0.00040 0.00022 0.00000 0.00022 2.04894 R8 2.92792 0.00256 0.00991 0.00000 0.00991 2.93783 R9 2.04910 0.00026 0.00018 0.00000 0.00018 2.04928 R10 2.05341 0.00016 0.00045 0.00000 0.00045 2.05386 R11 2.84524 0.00143 0.00032 0.00000 0.00032 2.84555 R12 2.03431 -0.00016 -0.00011 0.00000 -0.00011 2.03419 R13 2.52078 -0.02336 -0.02908 0.00000 -0.02908 2.49170 R14 2.02720 0.00026 0.00026 0.00000 0.00026 2.02745 R15 2.03007 0.00012 -0.00033 0.00000 -0.00033 2.02974 A1 2.03396 -0.00044 -0.00836 0.00000 -0.00795 2.02601 A2 2.12705 -0.00032 0.00111 0.00000 0.00152 2.12857 A3 2.12029 0.00096 0.00787 0.00000 0.00828 2.12857 A4 2.09196 -0.00074 -0.00348 0.00000 -0.00337 2.08858 A5 2.17564 0.00112 0.00251 0.00000 0.00262 2.17826 A6 2.01535 -0.00038 0.00087 0.00000 0.00097 2.01633 A7 1.91240 -0.00108 -0.00475 0.00000 -0.00477 1.90764 A8 1.92515 -0.00064 -0.00035 0.00000 -0.00032 1.92482 A9 1.94898 0.00155 0.01230 0.00000 0.01231 1.96129 A10 1.87651 0.00012 -0.00148 0.00000 -0.00147 1.87504 A11 1.88525 0.00058 -0.00532 0.00000 -0.00533 1.87992 A12 1.91370 -0.00055 -0.00113 0.00000 -0.00110 1.91260 A13 1.91270 -0.00113 0.00044 0.00000 0.00048 1.91318 A14 1.88704 0.00010 -0.00663 0.00000 -0.00666 1.88038 A15 1.95031 0.00379 0.01272 0.00000 0.01273 1.96304 A16 1.87610 0.00055 -0.00144 0.00000 -0.00143 1.87467 A17 1.92309 -0.00097 0.00073 0.00000 0.00077 1.92386 A18 1.91277 -0.00245 -0.00665 0.00000 -0.00667 1.90610 A19 2.01641 -0.00004 -0.00376 0.00000 -0.00302 2.01340 A20 2.17013 0.00191 0.00629 0.00000 0.00703 2.17716 A21 2.09258 -0.00164 -0.00086 0.00000 -0.00012 2.09246 A22 2.12805 -0.00019 0.00016 0.00000 0.00031 2.12836 A23 2.11994 0.00029 0.00507 0.00000 0.00522 2.12517 A24 2.02852 0.00066 -0.00250 0.00000 -0.00235 2.02618 D1 -3.12811 -0.00128 -0.00732 0.00000 -0.00730 -3.13542 D2 0.03767 -0.00158 -0.03754 0.00000 -0.03756 0.00011 D3 -0.05479 0.00233 0.05190 0.00000 0.05192 -0.00287 D4 3.11099 0.00202 0.02168 0.00000 0.02166 3.13265 D5 -2.09742 0.00091 -0.07598 0.00000 -0.07599 -2.17341 D6 -0.03491 0.00001 -0.08087 0.00000 -0.08087 -0.11579 D7 2.09773 -0.00008 -0.07395 0.00000 -0.07397 2.02376 D8 1.06741 0.00062 -0.10509 0.00000 -0.10507 0.96234 D9 3.12992 -0.00028 -0.10997 0.00000 -0.10995 3.01996 D10 -1.02063 -0.00037 -0.10305 0.00000 -0.10305 -1.12368 D11 1.03370 0.00011 0.08573 0.00000 0.08573 1.11943 D12 3.07367 0.00021 0.08055 0.00000 0.08055 -3.12897 D13 -1.10308 -0.00043 0.07567 0.00000 0.07569 -1.02740 D14 -1.07029 0.00012 0.08763 0.00000 0.08762 -0.98266 D15 0.96968 0.00023 0.08245 0.00000 0.08244 1.05212 D16 3.07612 -0.00041 0.07757 0.00000 0.07758 -3.12949 D17 -3.11028 -0.00004 0.09296 0.00000 0.09296 -3.01733 D18 -1.07032 0.00006 0.08778 0.00000 0.08778 -0.98254 D19 1.03612 -0.00057 0.08290 0.00000 0.08291 1.11903 D20 -1.01149 0.00132 0.02527 0.00000 0.02527 -0.98622 D21 2.22737 -0.00140 -0.05184 0.00000 -0.05187 2.17550 D22 3.14087 0.00086 0.01524 0.00000 0.01527 -3.12705 D23 0.09654 -0.00186 -0.06186 0.00000 -0.06187 0.03467 D24 1.07988 0.00225 0.02055 0.00000 0.02058 1.10046 D25 -1.96444 -0.00047 -0.05655 0.00000 -0.05656 -2.02101 D26 2.97714 0.00685 0.08500 0.00000 0.08496 3.06211 D27 -0.03596 -0.00048 0.04956 0.00000 0.04953 0.01357 D28 -0.06320 0.00393 0.00467 0.00000 0.00469 -0.05850 D29 -3.07630 -0.00341 -0.03077 0.00000 -0.03074 -3.10704 Item Value Threshold Converged? Maximum Force 0.023365 0.000450 NO RMS Force 0.003269 0.000300 NO Maximum Displacement 0.212049 0.001800 NO RMS Displacement 0.065646 0.001200 NO Predicted change in Energy=-7.471923D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.546486 2.155085 -1.279562 2 1 0 -3.322206 1.109433 -1.383551 3 1 0 -3.569632 2.725296 -2.188328 4 6 0 -3.788495 2.702490 -0.107259 5 1 0 -4.014845 3.752802 -0.046373 6 6 0 -3.784027 1.961716 1.205691 7 1 0 -4.736967 2.110661 1.705148 8 1 0 -3.669078 0.896987 1.036161 9 6 0 -2.665269 2.460740 2.162892 10 1 0 -2.851337 3.494438 2.432783 11 1 0 -2.722056 1.871387 3.074316 12 6 0 -1.290485 2.317985 1.565369 13 1 0 -1.024290 1.322592 1.253799 14 6 0 -0.423945 3.302580 1.430250 15 1 0 0.570740 3.137103 1.063784 16 1 0 -0.646119 4.300500 1.759592 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074479 0.000000 3 H 1.073094 1.822059 0.000000 4 C 1.316251 2.093843 2.092670 0.000000 5 H 2.071911 3.042235 2.417013 1.076150 0.000000 6 C 2.504057 2.764749 3.485453 1.507516 2.197483 7 H 3.213677 3.541761 4.110913 2.129479 2.507173 8 H 2.638260 2.453662 3.708090 2.140446 3.073616 9 C 3.566575 3.851604 4.452075 2.544339 2.893378 10 H 4.007319 4.524861 4.739429 2.820861 2.750767 11 H 4.440318 4.562163 5.398422 3.456941 3.866488 12 C 3.634517 3.779500 4.410289 3.030772 3.475421 13 H 3.670481 3.504493 4.504950 3.376006 4.066913 14 C 4.290698 4.596443 4.829358 3.747564 3.908667 15 H 4.838096 5.025527 5.280955 4.534661 4.758059 16 H 4.717138 5.217633 5.158901 3.989146 3.861321 6 7 8 9 10 6 C 0.000000 7 H 1.086157 0.000000 8 H 1.084251 1.749553 0.000000 9 C 1.554631 2.150353 2.173126 0.000000 10 H 2.173684 2.449468 3.060393 1.084432 0.000000 11 H 2.151209 2.447803 2.449568 1.086856 1.750021 12 C 2.544415 3.455541 2.820815 1.505803 2.138388 13 H 2.833185 3.822138 2.687639 2.194229 3.073274 14 C 3.624706 4.483124 4.058703 2.503795 2.633270 15 H 4.512833 5.443958 4.795303 3.483856 3.703033 16 H 3.952617 4.640409 4.609287 2.761219 2.442520 11 12 13 14 15 11 H 0.000000 12 C 2.127384 0.000000 13 H 2.549091 1.076449 0.000000 14 C 3.167425 1.318551 2.076512 0.000000 15 H 4.060391 2.094445 2.423360 1.072883 0.000000 16 H 3.455228 2.093632 3.044137 1.074091 1.821644 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.096931 -1.038670 -0.195210 2 1 0 2.175688 -1.011179 -1.266446 3 1 0 2.570628 -1.869475 0.291518 4 6 0 1.465031 -0.102850 0.481147 5 1 0 1.413499 -0.164088 1.554316 6 6 0 0.788045 1.095207 -0.134446 7 1 0 1.187155 2.001598 0.311541 8 1 0 0.994505 1.138373 -1.197984 9 6 0 -0.749069 1.090799 0.098229 10 1 0 -0.956932 1.174458 1.159260 11 1 0 -1.159529 1.974000 -0.384197 12 6 0 -1.413323 -0.136557 -0.467285 13 1 0 -1.248317 -0.307757 -1.517145 14 6 0 -2.172785 -0.965087 0.222158 15 1 0 -2.682686 -1.787182 -0.241778 16 1 0 -2.382993 -0.805798 1.263365 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5973200 2.2565062 1.8153957 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.1455368767 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999991 -0.004226 0.000221 -0.000414 Ang= -0.49 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 0.005647 -0.000082 0.000571 Ang= 0.65 deg. Keep R1 ints in memory in canonical form, NReq=4723136. 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. SCF Done: E(RHF) = -231.690989361 A.U. after 8 cycles NFock= 8 Conv=0.88D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001263827 -0.000034714 0.000194557 2 1 0.000113821 -0.000141911 0.000379407 3 1 0.000504431 0.000519219 0.000102988 4 6 -0.000741811 -0.000921109 -0.000878975 5 1 0.000796180 0.000530789 0.000283618 6 6 0.000463847 0.001135656 0.001351358 7 1 -0.000791757 -0.000808353 -0.000319314 8 1 0.000979345 -0.000124399 -0.000705551 9 6 -0.002371287 -0.000403113 -0.001540734 10 1 0.000286361 0.000419709 -0.000681022 11 1 0.000393358 0.000367603 0.000546385 12 6 0.003052887 0.002877618 -0.000167109 13 1 0.000269348 0.000060813 -0.000467923 14 6 0.000318753 -0.004526022 0.007315242 15 1 -0.000943753 0.000238039 -0.003632718 16 1 -0.001065895 0.000810174 -0.001780208 ------------------------------------------------------------------- Cartesian Forces: Max 0.007315242 RMS 0.001660193 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003903146 RMS 0.000887490 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 11 14 ITU= 0 -1 -1 1 -1 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00115 0.00237 0.00237 0.00238 0.00270 Eigenvalues --- 0.00979 0.02678 0.03896 0.04005 0.04323 Eigenvalues --- 0.05120 0.05337 0.05374 0.09169 0.09228 Eigenvalues --- 0.12750 0.12832 0.15250 0.15632 0.15925 Eigenvalues --- 0.16036 0.16132 0.17917 0.20409 0.21255 Eigenvalues --- 0.22233 0.23514 0.28055 0.28427 0.29014 Eigenvalues --- 0.36655 0.37159 0.37191 0.37197 0.37228 Eigenvalues --- 0.37229 0.37230 0.37237 0.37243 0.37267 Eigenvalues --- 0.56251 0.62548 RFO step: Lambda=-2.05879022D-03 EMin= 1.14507092D-03 Quartic linear search produced a step of 0.00007. Maximum step size ( 0.075) exceeded in Quadratic search. -- Step size scaled by 0.921 Iteration 1 RMS(Cart)= 0.08831962 RMS(Int)= 0.00408500 Iteration 2 RMS(Cart)= 0.00474792 RMS(Int)= 0.00110288 Iteration 3 RMS(Cart)= 0.00001021 RMS(Int)= 0.00110284 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00110284 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03047 0.00013 0.00000 0.00217 0.00217 2.03264 R2 2.02785 0.00018 0.00000 0.00043 0.00043 2.02828 R3 2.48735 -0.00086 0.00000 0.01254 0.01254 2.49989 R4 2.03363 0.00037 0.00000 0.00332 0.00332 2.03694 R5 2.84879 -0.00009 0.00000 -0.00087 -0.00087 2.84793 R6 2.05254 0.00044 0.00000 0.00261 0.00261 2.05515 R7 2.04894 0.00034 0.00000 0.00220 0.00220 2.05113 R8 2.93783 -0.00034 0.00000 -0.00078 -0.00078 2.93705 R9 2.04928 0.00018 0.00000 0.00096 0.00096 2.05024 R10 2.05386 0.00024 0.00000 0.00343 0.00343 2.05729 R11 2.84555 0.00104 0.00000 0.01188 0.01188 2.85744 R12 2.03419 0.00015 0.00000 0.00126 0.00126 2.03546 R13 2.49170 -0.00390 0.00000 0.00639 0.00639 2.49809 R14 2.02745 0.00033 0.00000 0.00305 0.00305 2.03050 R15 2.02974 0.00043 0.00000 0.00511 0.00511 2.03485 A1 2.02601 0.00051 0.00000 0.01327 0.01286 2.03887 A2 2.12857 -0.00027 0.00000 -0.01017 -0.01058 2.11799 A3 2.12857 -0.00023 0.00000 -0.00270 -0.00311 2.12546 A4 2.08858 0.00005 0.00000 -0.00268 -0.00278 2.08581 A5 2.17826 0.00024 0.00000 0.00373 0.00364 2.18190 A6 2.01633 -0.00028 0.00000 -0.00118 -0.00127 2.01505 A7 1.90764 -0.00028 0.00000 -0.00606 -0.00608 1.90156 A8 1.92482 -0.00002 0.00000 -0.00772 -0.00773 1.91709 A9 1.96129 -0.00030 0.00000 0.00046 0.00046 1.96175 A10 1.87504 -0.00001 0.00000 0.00444 0.00441 1.87945 A11 1.87992 0.00064 0.00000 0.01087 0.01087 1.89079 A12 1.91260 -0.00001 0.00000 -0.00138 -0.00140 1.91120 A13 1.91318 -0.00027 0.00000 -0.00608 -0.00608 1.90710 A14 1.88038 0.00046 0.00000 0.00907 0.00906 1.88945 A15 1.96304 0.00048 0.00000 0.00379 0.00378 1.96681 A16 1.87467 0.00011 0.00000 0.00215 0.00216 1.87683 A17 1.92386 -0.00014 0.00000 -0.00631 -0.00632 1.91754 A18 1.90610 -0.00065 0.00000 -0.00229 -0.00233 1.90377 A19 2.01340 0.00012 0.00000 0.01288 0.01164 2.02504 A20 2.17716 0.00061 0.00000 -0.00597 -0.00719 2.16997 A21 2.09246 -0.00071 0.00000 -0.00532 -0.00652 2.08594 A22 2.12836 -0.00015 0.00000 0.01005 0.00499 2.13335 A23 2.12517 0.00010 0.00000 -0.01238 -0.01744 2.10772 A24 2.02618 0.00043 0.00000 0.01685 0.01177 2.03795 D1 -3.13542 -0.00028 0.00000 -0.06726 -0.06726 3.08050 D2 0.00011 0.00007 0.00000 -0.09416 -0.09414 -0.09403 D3 -0.00287 0.00035 0.00000 -0.01195 -0.01197 -0.01484 D4 3.13265 0.00069 0.00000 -0.03885 -0.03885 3.09380 D5 -2.17341 0.00046 0.00000 0.16255 0.16255 -2.01086 D6 -0.11579 0.00026 0.00001 0.15974 0.15976 0.04397 D7 2.02376 0.00003 0.00000 0.15269 0.15271 2.17648 D8 0.96234 0.00079 0.00001 0.13665 0.13664 1.09898 D9 3.01996 0.00060 0.00001 0.13384 0.13385 -3.12937 D10 -1.12368 0.00036 0.00001 0.12679 0.12681 -0.99687 D11 1.11943 -0.00040 -0.00001 -0.13352 -0.13352 0.98591 D12 -3.12897 -0.00016 -0.00001 -0.12916 -0.12917 3.02504 D13 -1.02740 -0.00036 0.00000 -0.12363 -0.12362 -1.15101 D14 -0.98266 -0.00030 -0.00001 -0.13350 -0.13350 -1.11616 D15 1.05212 -0.00006 -0.00001 -0.12913 -0.12915 0.92297 D16 -3.12949 -0.00026 0.00000 -0.12360 -0.12360 3.03010 D17 -3.01733 -0.00064 -0.00001 -0.14410 -0.14411 3.12175 D18 -0.98254 -0.00040 -0.00001 -0.13974 -0.13977 -1.12231 D19 1.11903 -0.00060 -0.00001 -0.13421 -0.13421 0.98482 D20 -0.98622 0.00025 0.00000 0.07529 0.07546 -0.91076 D21 2.17550 -0.00040 0.00000 -0.01703 -0.01718 2.15832 D22 -3.12705 0.00036 0.00000 0.08507 0.08524 -3.04181 D23 0.03467 -0.00029 0.00000 -0.00725 -0.00740 0.02727 D24 1.10046 0.00070 0.00000 0.08754 0.08769 1.18815 D25 -2.02101 0.00005 0.00000 -0.00478 -0.00495 -2.02596 D26 3.06211 0.00354 -0.00001 0.12282 0.12233 -3.09875 D27 0.01357 -0.00152 0.00000 -0.07180 -0.07187 -0.05830 D28 -0.05850 0.00285 0.00000 0.02640 0.02647 -0.03204 D29 -3.10704 -0.00221 0.00000 -0.16821 -0.16773 3.00842 Item Value Threshold Converged? Maximum Force 0.003903 0.000450 NO RMS Force 0.000887 0.000300 NO Maximum Displacement 0.276484 0.001800 NO RMS Displacement 0.089196 0.001200 NO Predicted change in Energy=-1.405981D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.638617 2.171924 -1.316316 2 1 0 -3.404044 1.129997 -1.444124 3 1 0 -3.715940 2.763844 -2.208318 4 6 0 -3.773513 2.704482 -0.112898 5 1 0 -3.952702 3.763130 -0.017855 6 6 0 -3.737318 1.934833 1.182306 7 1 0 -4.711738 2.002207 1.660535 8 1 0 -3.539899 0.886405 0.982445 9 6 0 -2.669578 2.485089 2.168584 10 1 0 -2.858542 3.537939 2.349962 11 1 0 -2.781062 1.963586 3.117692 12 6 0 -1.256831 2.296085 1.663764 13 1 0 -0.993118 1.296828 1.360246 14 6 0 -0.384387 3.276495 1.505208 15 1 0 0.599556 3.109247 1.107183 16 1 0 -0.666764 4.299703 1.686298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075625 0.000000 3 H 1.073320 1.830499 0.000000 4 C 1.322887 2.094677 2.097052 0.000000 5 H 2.077640 3.044447 2.419248 1.077904 0.000000 6 C 2.511785 2.767122 3.490565 1.507057 2.197600 7 H 3.168917 3.479902 4.066907 2.125681 2.548329 8 H 2.635642 2.442546 3.706311 2.135359 3.073525 9 C 3.630652 3.927769 4.508864 2.544005 2.839069 10 H 3.989500 4.526681 4.702370 2.756357 2.618102 11 H 4.520977 4.679011 5.466333 3.459855 3.800363 12 C 3.816961 3.953384 4.610752 3.107572 3.499684 13 H 3.863735 3.702012 4.722346 3.447063 4.091571 14 C 4.446469 4.735434 5.015211 3.798900 3.910167 15 H 4.971321 5.143482 5.453014 4.558088 4.734589 16 H 4.730227 5.228697 5.179226 3.928578 3.740246 6 7 8 9 10 6 C 0.000000 7 H 1.087536 0.000000 8 H 1.085413 1.754431 0.000000 9 C 1.554218 2.159098 2.172596 0.000000 10 H 2.169244 2.503621 3.060226 1.084941 0.000000 11 H 2.158929 2.419155 2.509070 1.088669 1.753283 12 C 2.552474 3.467385 2.768356 1.512092 2.139754 13 H 2.823004 3.796823 2.607159 2.208143 3.079273 14 C 3.625806 4.513746 3.992877 2.507686 2.627433 15 H 4.493703 5.453584 4.700178 3.493334 3.699556 16 H 3.908314 4.651985 4.516738 2.745303 2.413426 11 12 13 14 15 11 H 0.000000 12 C 2.132544 0.000000 13 H 2.594210 1.077118 0.000000 14 C 3.172993 1.321931 2.076210 0.000000 15 H 4.096738 2.101710 2.426008 1.074495 0.000000 16 H 3.460721 2.088820 3.038104 1.076794 1.831974 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.216195 -0.978359 -0.192349 2 1 0 2.290605 -0.954193 -1.265125 3 1 0 2.738280 -1.769242 0.311583 4 6 0 1.473570 -0.103618 0.465958 5 1 0 1.374943 -0.189638 1.535888 6 6 0 0.758436 1.066843 -0.158402 7 1 0 1.186563 1.989061 0.227545 8 1 0 0.907469 1.058757 -1.233505 9 6 0 -0.763970 1.066142 0.154447 10 1 0 -0.908530 1.053915 1.229645 11 1 0 -1.190209 1.993962 -0.223272 12 6 0 -1.488202 -0.102633 -0.474738 13 1 0 -1.332436 -0.241763 -1.531413 14 6 0 -2.213126 -0.979966 0.197774 15 1 0 -2.682441 -1.820934 -0.278730 16 1 0 -2.281654 -0.930379 1.271241 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7888562 2.1420809 1.7608851 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.0178464748 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.96D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 -0.009601 -0.002456 -0.007831 Ang= -1.45 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723077. 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. SCF Done: E(RHF) = -231.690547055 A.U. after 11 cycles NFock= 11 Conv=0.94D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003511537 0.003390549 0.009640211 2 1 -0.003474748 0.000189683 -0.000958243 3 1 0.001040967 -0.000263366 0.000081507 4 6 -0.001927604 -0.002134311 -0.009052699 5 1 -0.001023791 -0.000919222 0.000036617 6 6 0.004425760 -0.000130976 0.000508902 7 1 0.000609375 -0.000290685 -0.000166194 8 1 -0.000499624 0.000152330 0.000490157 9 6 0.000202068 -0.002110889 0.001186088 10 1 0.000413000 -0.000118226 0.000552205 11 1 -0.000182523 0.000777578 -0.000881001 12 6 0.002124854 0.007086990 -0.007293088 13 1 0.000591121 -0.000945137 0.004873813 14 6 -0.008735392 -0.003196668 -0.004792729 15 1 -0.000664660 -0.000171618 0.001869377 16 1 0.003589660 -0.001316031 0.003905078 ------------------------------------------------------------------- Cartesian Forces: Max 0.009640211 RMS 0.003316585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009197433 RMS 0.001979986 Search for a local minimum. Step number 15 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 12 13 11 15 14 DE= 4.42D-04 DEPred=-1.41D-03 R=-3.15D-01 Trust test=-3.15D-01 RLast= 6.10D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 1 -1 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00237 0.00237 0.00253 0.00278 Eigenvalues --- 0.01974 0.02761 0.03903 0.04020 0.04735 Eigenvalues --- 0.05152 0.05318 0.05355 0.09184 0.09217 Eigenvalues --- 0.12747 0.12832 0.15390 0.15618 0.15932 Eigenvalues --- 0.16026 0.16163 0.17966 0.20413 0.21259 Eigenvalues --- 0.22307 0.23777 0.28036 0.28428 0.29492 Eigenvalues --- 0.36862 0.37158 0.37191 0.37207 0.37228 Eigenvalues --- 0.37229 0.37231 0.37237 0.37248 0.37307 Eigenvalues --- 0.57449 0.61223 RFO step: Lambda=-9.63264694D-04 EMin= 2.14860458D-03 Quartic linear search produced a step of -0.59471. Maximum step size ( 0.050) exceeded in Quadratic search. -- Step size scaled by 0.934 Iteration 1 RMS(Cart)= 0.03972928 RMS(Int)= 0.00180523 Iteration 2 RMS(Cart)= 0.00193012 RMS(Int)= 0.00043815 Iteration 3 RMS(Cart)= 0.00000461 RMS(Int)= 0.00043813 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00043813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03264 -0.00083 -0.00129 -0.00147 -0.00276 2.02988 R2 2.02828 -0.00029 -0.00025 0.00051 0.00026 2.02854 R3 2.49989 -0.00920 -0.00746 -0.00605 -0.01351 2.48639 R4 2.03694 -0.00073 -0.00197 -0.00076 -0.00273 2.03421 R5 2.84793 0.00040 0.00052 0.00034 0.00085 2.84878 R6 2.05515 -0.00064 -0.00155 0.00020 -0.00135 2.05380 R7 2.05113 -0.00033 -0.00131 0.00020 -0.00111 2.05003 R8 2.93705 -0.00219 0.00046 -0.00691 -0.00645 2.93060 R9 2.05024 -0.00009 -0.00057 0.00064 0.00006 2.05031 R10 2.05729 -0.00112 -0.00204 -0.00094 -0.00298 2.05431 R11 2.85744 -0.00259 -0.00707 -0.00147 -0.00854 2.84890 R12 2.03546 -0.00035 -0.00075 0.00027 -0.00049 2.03497 R13 2.49809 -0.00743 -0.00380 -0.01903 -0.02283 2.47526 R14 2.03050 -0.00127 -0.00181 -0.00023 -0.00204 2.02846 R15 2.03485 -0.00154 -0.00304 -0.00144 -0.00448 2.03037 A1 2.03887 -0.00090 -0.00765 -0.00285 -0.01063 2.02825 A2 2.11799 0.00118 0.00629 0.00317 0.00934 2.12732 A3 2.12546 -0.00020 0.00185 0.00043 0.00214 2.12760 A4 2.08581 0.00031 0.00165 0.00338 0.00413 2.08994 A5 2.18190 -0.00033 -0.00216 0.00258 -0.00048 2.18142 A6 2.01505 0.00005 0.00076 -0.00417 -0.00430 2.01075 A7 1.90156 0.00044 0.00361 0.00385 0.00747 1.90903 A8 1.91709 0.00041 0.00460 0.00000 0.00459 1.92168 A9 1.96175 -0.00090 -0.00027 -0.01038 -0.01064 1.95111 A10 1.87945 -0.00035 -0.00262 -0.00052 -0.00314 1.87631 A11 1.89079 0.00008 -0.00646 0.00810 0.00166 1.89244 A12 1.91120 0.00034 0.00083 -0.00053 0.00032 1.91152 A13 1.90710 0.00133 0.00362 0.00103 0.00465 1.91175 A14 1.88945 0.00071 -0.00539 0.00833 0.00294 1.89239 A15 1.96681 -0.00307 -0.00225 -0.01093 -0.01315 1.95366 A16 1.87683 -0.00065 -0.00129 -0.00016 -0.00146 1.87536 A17 1.91754 0.00050 0.00376 0.00068 0.00445 1.92199 A18 1.90377 0.00127 0.00139 0.00161 0.00301 1.90678 A19 2.02504 -0.00174 -0.00692 -0.00986 -0.01668 2.00836 A20 2.16997 0.00138 0.00428 0.00966 0.01404 2.18401 A21 2.08594 0.00049 0.00388 0.00088 0.00486 2.09080 A22 2.13335 -0.00137 -0.00297 -0.00282 -0.00392 2.12943 A23 2.10772 0.00295 0.01037 0.01144 0.02368 2.13141 A24 2.03795 -0.00111 -0.00700 -0.01049 -0.01562 2.02232 D1 3.08050 0.00261 0.04000 0.01568 0.05559 3.13609 D2 -0.09403 0.00325 0.05599 0.08471 0.14079 0.04676 D3 -0.01484 0.00051 0.00712 -0.00413 0.00289 -0.01195 D4 3.09380 0.00115 0.02310 0.06490 0.08810 -3.10128 D5 -2.01086 -0.00033 -0.09667 0.05796 -0.03864 -2.04950 D6 0.04397 -0.00027 -0.09501 0.05959 -0.03532 0.00865 D7 2.17648 -0.00016 -0.09082 0.05180 -0.03895 2.13753 D8 1.09898 0.00029 -0.08126 0.12461 0.04326 1.14224 D9 -3.12937 0.00036 -0.07960 0.12625 0.04658 -3.08279 D10 -0.99687 0.00046 -0.07541 0.11845 0.04296 -0.95391 D11 0.98591 -0.00021 0.07940 -0.06603 0.01336 0.99927 D12 3.02504 0.00014 0.07682 -0.06100 0.01582 3.04087 D13 -1.15101 0.00028 0.07352 -0.06021 0.01330 -1.13771 D14 -1.11616 -0.00025 0.07939 -0.06979 0.00959 -1.10657 D15 0.92297 0.00010 0.07681 -0.06476 0.01206 0.93502 D16 3.03010 0.00024 0.07350 -0.06396 0.00953 3.03963 D17 3.12175 -0.00006 0.08570 -0.07347 0.01223 3.13398 D18 -1.12231 0.00029 0.08312 -0.06844 0.01470 -1.10761 D19 0.98482 0.00043 0.07981 -0.06765 0.01217 0.99700 D20 -0.91076 -0.00116 -0.04488 0.00203 -0.04281 -0.95357 D21 2.15832 0.00107 0.01022 0.01293 0.02310 2.18142 D22 -3.04181 -0.00111 -0.05069 0.00775 -0.04290 -3.08471 D23 0.02727 0.00111 0.00440 0.01865 0.02302 0.05028 D24 1.18815 -0.00137 -0.05215 0.00660 -0.04550 1.14265 D25 -2.02596 0.00086 0.00294 0.01750 0.02041 -2.00555 D26 -3.09875 -0.00246 -0.07275 0.05375 -0.01905 -3.11780 D27 -0.05830 0.00318 0.04274 0.03046 0.07314 0.01484 D28 -0.03204 -0.00025 -0.01574 0.06461 0.04894 0.01690 D29 3.00842 0.00540 0.09975 0.04132 0.14113 -3.13364 Item Value Threshold Converged? Maximum Force 0.009197 0.000450 NO RMS Force 0.001980 0.000300 NO Maximum Displacement 0.198718 0.001800 NO RMS Displacement 0.039822 0.001200 NO Predicted change in Energy=-9.211934D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.607744 2.172974 -1.300126 2 1 0 -3.456962 1.118921 -1.441806 3 1 0 -3.610783 2.775137 -2.188775 4 6 0 -3.785711 2.695251 -0.105670 5 1 0 -3.928736 3.757217 -0.003027 6 6 0 -3.745477 1.924690 1.189395 7 1 0 -4.716814 1.982128 1.673534 8 1 0 -3.539659 0.877630 0.994057 9 6 0 -2.678450 2.489798 2.162590 10 1 0 -2.879622 3.538991 2.352050 11 1 0 -2.765581 1.964802 3.110513 12 6 0 -1.279970 2.318476 1.626227 13 1 0 -1.014507 1.309912 1.357981 14 6 0 -0.409769 3.284575 1.467772 15 1 0 0.567657 3.108731 1.060417 16 1 0 -0.632368 4.302561 1.729580 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074167 0.000000 3 H 1.073456 1.823369 0.000000 4 C 1.315740 2.092403 2.091962 0.000000 5 H 2.072517 3.041917 2.417244 1.076459 0.000000 6 C 2.505659 2.766897 3.486178 1.507507 2.193994 7 H 3.179483 3.469538 4.095070 2.130977 2.565710 8 H 2.635494 2.449181 3.706213 2.138619 3.072065 9 C 3.599218 3.934089 4.459265 2.532439 2.803474 10 H 3.966681 4.536893 4.662313 2.751960 2.587403 11 H 4.495143 4.681574 5.427105 3.452254 3.776217 12 C 3.742090 3.948550 4.493937 3.069229 3.426427 13 H 3.812517 3.720332 4.633251 3.426516 4.041581 14 C 4.373095 4.737202 4.886344 3.770943 3.843146 15 H 4.886898 5.139846 5.303574 4.525764 4.665725 16 H 4.750486 5.307691 5.153396 3.986874 3.763690 6 7 8 9 10 6 C 0.000000 7 H 1.086824 0.000000 8 H 1.084828 1.751370 0.000000 9 C 1.550807 2.156811 2.169386 0.000000 10 H 2.169664 2.501895 3.059842 1.084975 0.000000 11 H 2.156966 2.423328 2.502104 1.087093 1.751097 12 C 2.534682 3.453587 2.753519 1.507575 2.139010 13 H 2.804384 3.776046 2.587605 2.192769 3.071746 14 C 3.612995 4.504370 3.976682 2.502271 2.635689 15 H 4.474563 5.437902 4.674640 3.483543 3.706369 16 H 3.954430 4.697898 4.552305 2.767681 2.453703 11 12 13 14 15 11 H 0.000000 12 C 2.129609 0.000000 13 H 2.562521 1.076861 0.000000 14 C 3.160737 1.309850 2.068105 0.000000 15 H 4.077002 2.087671 2.414030 1.073415 0.000000 16 H 3.452925 2.089656 3.039748 1.074425 1.820184 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.169383 -0.998747 -0.185190 2 1 0 2.327018 -0.933362 -1.245714 3 1 0 2.621014 -1.836999 0.310462 4 6 0 1.468437 -0.098496 0.470091 5 1 0 1.327868 -0.200652 1.532432 6 6 0 0.764298 1.075733 -0.160743 7 1 0 1.192045 1.999588 0.219663 8 1 0 0.912272 1.065856 -1.235386 9 6 0 -0.754374 1.072830 0.153310 10 1 0 -0.902592 1.074923 1.228111 11 1 0 -1.187784 1.990069 -0.237328 12 6 0 -1.454998 -0.110455 -0.464546 13 1 0 -1.313687 -0.221058 -1.526350 14 6 0 -2.187678 -0.977968 0.188376 15 1 0 -2.647294 -1.816225 -0.299781 16 1 0 -2.359267 -0.899523 1.246106 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7367998 2.1975483 1.7897595 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.9668892749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999944 -0.009095 -0.000220 -0.005333 Ang= -1.21 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 0.000366 0.002248 0.002534 Ang= 0.39 deg. Keep R1 ints in memory in canonical form, NReq=4723107. 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. SCF Done: E(RHF) = -231.691456148 A.U. after 11 cycles NFock= 11 Conv=0.41D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001848436 0.000102511 -0.000338232 2 1 0.001035019 -0.000219378 0.000166966 3 1 -0.000819389 -0.000020136 0.000124755 4 6 0.004810048 0.000365934 -0.000292875 5 1 -0.000990815 0.000170722 -0.000229081 6 6 -0.002095678 -0.000120711 0.000305104 7 1 0.000011512 -0.000097681 0.000354512 8 1 -0.000165654 -0.000028886 -0.000103634 9 6 -0.000110550 -0.000289581 0.001307167 10 1 0.000160826 -0.000027932 0.000055867 11 1 -0.000283637 -0.000072923 -0.000071357 12 6 -0.005000098 -0.005528932 0.000094149 13 1 0.000060093 0.000070345 -0.000490650 14 6 0.005709849 0.006130285 -0.001438222 15 1 0.000358269 -0.000648956 0.000989392 16 1 -0.000831361 0.000215319 -0.000433861 ------------------------------------------------------------------- Cartesian Forces: Max 0.006130285 RMS 0.001864855 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007787480 RMS 0.001036361 Search for a local minimum. Step number 16 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 14 16 DE= -4.67D-04 DEPred=-9.21D-04 R= 5.07D-01 TightC=F SS= 1.41D+00 RLast= 5.43D-01 DXNew= 8.4090D-02 1.6296D+00 Trust test= 5.07D-01 RLast= 5.43D-01 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 -1 1 -1 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00248 0.00256 0.00337 Eigenvalues --- 0.02196 0.03340 0.03999 0.04163 0.04763 Eigenvalues --- 0.05112 0.05333 0.05366 0.09057 0.09121 Eigenvalues --- 0.12695 0.12793 0.15505 0.15686 0.15905 Eigenvalues --- 0.16018 0.16198 0.17934 0.20356 0.21242 Eigenvalues --- 0.22279 0.23828 0.28031 0.28450 0.29622 Eigenvalues --- 0.36884 0.37155 0.37191 0.37210 0.37226 Eigenvalues --- 0.37229 0.37231 0.37236 0.37254 0.37296 Eigenvalues --- 0.54675 0.64845 RFO step: Lambda=-4.13012044D-04 EMin= 2.26281386D-03 Quartic linear search produced a step of -0.29616. Iteration 1 RMS(Cart)= 0.03432720 RMS(Int)= 0.00133910 Iteration 2 RMS(Cart)= 0.00129379 RMS(Int)= 0.00072953 Iteration 3 RMS(Cart)= 0.00000166 RMS(Int)= 0.00072953 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00072953 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02988 0.00034 0.00017 -0.00053 -0.00036 2.02952 R2 2.02854 -0.00011 -0.00020 0.00034 0.00014 2.02868 R3 2.48639 -0.00012 0.00029 -0.00169 -0.00141 2.48498 R4 2.03421 0.00028 -0.00017 0.00000 -0.00018 2.03403 R5 2.84878 0.00063 0.00000 0.00163 0.00164 2.85041 R6 2.05380 0.00014 -0.00037 0.00027 -0.00010 2.05370 R7 2.05003 0.00002 -0.00032 0.00010 -0.00022 2.04980 R8 2.93060 0.00000 0.00214 -0.00502 -0.00288 2.92773 R9 2.05031 -0.00005 -0.00030 0.00020 -0.00010 2.05020 R10 2.05431 0.00000 -0.00013 -0.00077 -0.00090 2.05340 R11 2.84890 0.00070 -0.00099 -0.00090 -0.00189 2.84701 R12 2.03497 0.00007 -0.00023 0.00026 0.00003 2.03501 R13 2.47526 0.00779 0.00487 -0.00391 0.00096 2.47622 R14 2.02846 0.00006 -0.00030 -0.00026 -0.00055 2.02791 R15 2.03037 0.00027 -0.00019 -0.00090 -0.00109 2.02928 A1 2.02825 0.00021 -0.00066 -0.00257 -0.00359 2.02465 A2 2.12732 -0.00004 0.00037 0.00457 0.00458 2.13190 A3 2.12760 -0.00017 0.00029 -0.00173 -0.00180 2.12580 A4 2.08994 -0.00026 -0.00040 0.00416 0.00042 2.09036 A5 2.18142 0.00012 -0.00094 0.00187 -0.00238 2.17904 A6 2.01075 0.00019 0.00165 -0.00007 -0.00173 2.00902 A7 1.90903 0.00032 -0.00041 0.00490 0.00448 1.91350 A8 1.92168 -0.00025 0.00093 -0.00147 -0.00053 1.92115 A9 1.95111 0.00008 0.00302 -0.00601 -0.00299 1.94812 A10 1.87631 -0.00004 -0.00038 -0.00055 -0.00092 1.87539 A11 1.89244 -0.00023 -0.00371 0.00404 0.00033 1.89278 A12 1.91152 0.00011 0.00032 -0.00061 -0.00027 1.91125 A13 1.91175 0.00008 0.00042 0.00127 0.00170 1.91345 A14 1.89239 -0.00022 -0.00355 0.00523 0.00168 1.89406 A15 1.95366 0.00010 0.00278 -0.00795 -0.00517 1.94850 A16 1.87536 0.00002 -0.00021 0.00000 -0.00020 1.87516 A17 1.92199 -0.00025 0.00055 -0.00153 -0.00097 1.92102 A18 1.90678 0.00027 -0.00020 0.00341 0.00320 1.90999 A19 2.00836 0.00032 0.00149 -0.00436 -0.00379 2.00457 A20 2.18401 -0.00020 -0.00203 0.00646 0.00351 2.18752 A21 2.09080 -0.00012 0.00049 -0.00168 -0.00212 2.08868 A22 2.12943 -0.00023 -0.00032 -0.00545 -0.00555 2.12387 A23 2.13141 -0.00046 -0.00185 0.00836 0.00673 2.13814 A24 2.02232 0.00070 0.00114 -0.00340 -0.00204 2.02028 D1 3.13609 -0.00022 0.00346 0.02376 0.02724 -3.11985 D2 0.04676 -0.00152 -0.01382 -0.12117 -0.13499 -0.08824 D3 -0.01195 -0.00004 0.00269 0.07640 0.07909 0.06714 D4 -3.10128 -0.00134 -0.01459 -0.06854 -0.08314 3.09876 D5 -2.04950 0.00054 -0.03670 0.11635 0.07954 -1.96996 D6 0.00865 0.00054 -0.03685 0.11775 0.08080 0.08945 D7 2.13753 0.00056 -0.03369 0.11186 0.07806 2.21559 D8 1.14224 -0.00070 -0.05328 -0.02284 -0.07601 1.06623 D9 -3.08279 -0.00070 -0.05344 -0.02143 -0.07476 3.12563 D10 -0.95391 -0.00068 -0.05028 -0.02733 -0.07750 -1.03141 D11 0.99927 0.00018 0.03559 -0.02833 0.00726 1.00653 D12 3.04087 0.00012 0.03357 -0.02466 0.00891 3.04978 D13 -1.13771 0.00037 0.03267 -0.02190 0.01078 -1.12693 D14 -1.10657 -0.00012 0.03670 -0.03336 0.00333 -1.10324 D15 0.93502 -0.00018 0.03468 -0.02969 0.00498 0.94001 D16 3.03963 0.00007 0.03378 -0.02693 0.00685 3.04649 D17 3.13398 0.00000 0.03906 -0.03467 0.00439 3.13837 D18 -1.10761 -0.00007 0.03704 -0.03099 0.00604 -1.10157 D19 0.99700 0.00018 0.03614 -0.02823 0.00791 1.00491 D20 -0.95357 -0.00019 -0.00967 -0.04757 -0.05721 -1.01078 D21 2.18142 0.00005 -0.00175 0.02636 0.02458 2.20600 D22 -3.08471 -0.00019 -0.01254 -0.04266 -0.05518 -3.13988 D23 0.05028 0.00005 -0.00462 0.03126 0.02662 0.07690 D24 1.14265 -0.00023 -0.01249 -0.04381 -0.05628 1.08637 D25 -2.00555 0.00001 -0.00458 0.03012 0.02552 -1.98003 D26 -3.11780 -0.00111 -0.03059 0.01465 -0.01594 -3.13374 D27 0.01484 -0.00075 -0.00038 -0.05407 -0.05446 -0.03962 D28 0.01690 -0.00086 -0.02233 0.09180 0.06948 0.08638 D29 -3.13364 -0.00050 0.00788 0.02308 0.03097 -3.10268 Item Value Threshold Converged? Maximum Force 0.007787 0.000450 NO RMS Force 0.001036 0.000300 NO Maximum Displacement 0.177591 0.001800 NO RMS Displacement 0.034032 0.001200 NO Predicted change in Energy=-3.286140D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.645569 2.168243 -1.314069 2 1 0 -3.454018 1.121136 -1.456558 3 1 0 -3.704760 2.761637 -2.206732 4 6 0 -3.751909 2.703693 -0.117744 5 1 0 -3.964406 3.754283 -0.019423 6 6 0 -3.731848 1.930785 1.177401 7 1 0 -4.707402 1.989273 1.652737 8 1 0 -3.527036 0.883507 0.982837 9 6 0 -2.673261 2.491052 2.160143 10 1 0 -2.874308 3.539472 2.353654 11 1 0 -2.765141 1.962083 3.104855 12 6 0 -1.274813 2.322989 1.625479 13 1 0 -0.993799 1.307198 1.404416 14 6 0 -0.391981 3.282796 1.497362 15 1 0 0.588254 3.097964 1.101679 16 1 0 -0.612499 4.305682 1.738672 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073978 0.000000 3 H 1.073530 1.821230 0.000000 4 C 1.314995 2.094195 2.090324 0.000000 5 H 2.072025 3.042913 2.416005 1.076365 0.000000 6 C 2.504247 2.769559 3.484739 1.508373 2.193540 7 H 3.156178 3.462997 4.061691 2.134939 2.542327 8 H 2.634459 2.452028 3.705713 2.138907 3.071999 9 C 3.622118 3.945475 4.495198 2.529321 2.830781 10 H 3.990903 4.549959 4.700191 2.752547 2.620297 11 H 4.510493 4.689161 5.452993 3.450919 3.796226 12 C 3.779600 3.961355 4.558826 3.052829 3.462401 13 H 3.894027 3.777892 4.743953 3.445916 4.103663 14 C 4.442095 4.772262 4.996641 3.772670 3.909624 15 H 4.962407 5.176136 5.430348 4.525424 4.734379 16 H 4.804934 5.331516 5.245223 3.983534 3.824947 6 7 8 9 10 6 C 0.000000 7 H 1.086771 0.000000 8 H 1.084710 1.750643 0.000000 9 C 1.549286 2.155684 2.167760 0.000000 10 H 2.169520 2.500927 3.059304 1.084919 0.000000 11 H 2.156521 2.425235 2.499354 1.086615 1.750536 12 C 2.528165 3.448880 2.749110 1.506574 2.137394 13 H 2.817323 3.783879 2.602793 2.189344 3.069269 14 C 3.617322 4.507793 3.981192 2.504071 2.638383 15 H 4.475636 5.438459 4.674779 3.482265 3.708330 16 H 3.960492 4.705461 4.558190 2.777996 2.465981 11 12 13 14 15 11 H 0.000000 12 C 2.130700 0.000000 13 H 2.541264 1.076879 0.000000 14 C 3.155979 1.310357 2.067319 0.000000 15 H 4.067948 2.084700 2.408606 1.073122 0.000000 16 H 3.463060 2.093453 3.041056 1.073850 1.818283 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.215515 -0.969936 -0.185687 2 1 0 2.339364 -0.927713 -1.251664 3 1 0 2.719340 -1.774774 0.315175 4 6 0 1.452821 -0.118541 0.464417 5 1 0 1.372015 -0.183567 1.535772 6 6 0 0.756673 1.065338 -0.159282 7 1 0 1.188399 1.986234 0.223647 8 1 0 0.903201 1.059639 -1.234034 9 6 0 -0.760187 1.066769 0.156028 10 1 0 -0.909106 1.069174 1.230676 11 1 0 -1.193115 1.983601 -0.234772 12 6 0 -1.456776 -0.118724 -0.459712 13 1 0 -1.356837 -0.197229 -1.529065 14 6 0 -2.211015 -0.973962 0.185833 15 1 0 -2.674645 -1.804193 -0.311513 16 1 0 -2.370801 -0.916845 1.246192 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8405307 2.1591433 1.7730112 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7499998413 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001377 -0.000233 -0.002231 Ang= -0.30 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723080. 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. SCF Done: E(RHF) = -231.690912609 A.U. after 11 cycles NFock= 11 Conv=0.30D-08 -V/T= 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.005625381 0.001457998 -0.001780247 2 1 -0.001106763 -0.000725009 0.000576428 3 1 -0.000560758 0.000083370 0.000104562 4 6 -0.011695747 -0.002642885 0.000456390 5 1 0.003308398 0.001028708 -0.000102345 6 6 0.003561059 0.000880839 0.000674607 7 1 -0.000382668 0.000562183 -0.001011439 8 1 0.000049405 -0.000153090 -0.000136930 9 6 -0.000834549 0.000394685 -0.000042534 10 1 -0.000161320 0.000079054 -0.000109857 11 1 0.000432263 -0.000232957 0.000229070 12 6 -0.001610565 -0.006552693 0.008629336 13 1 -0.000731858 0.000408675 -0.003662205 14 6 0.004287521 0.005802870 -0.006079326 15 1 0.001129327 -0.000663432 0.001925804 16 1 -0.001309125 0.000271686 0.000328685 ------------------------------------------------------------------- Cartesian Forces: Max 0.011695747 RMS 0.003036009 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007105002 RMS 0.001291792 Search for a local minimum. Step number 17 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 14 17 16 DE= 5.44D-04 DEPred=-3.29D-04 R=-1.65D+00 Trust test=-1.65D+00 RLast= 2.99D-01 DXMaxT set to 5.00D-02 ITU= -1 1 -1 0 -1 -1 1 -1 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00237 0.00259 0.00266 0.01708 Eigenvalues --- 0.02494 0.02676 0.03984 0.04096 0.04784 Eigenvalues --- 0.05177 0.05334 0.05369 0.09029 0.09140 Eigenvalues --- 0.12678 0.12811 0.15345 0.15600 0.15893 Eigenvalues --- 0.15992 0.16139 0.17948 0.20382 0.21276 Eigenvalues --- 0.22361 0.24111 0.28027 0.28357 0.29739 Eigenvalues --- 0.36871 0.37157 0.37190 0.37207 0.37226 Eigenvalues --- 0.37229 0.37232 0.37236 0.37242 0.37309 Eigenvalues --- 0.54970 0.58026 RFO step: Lambda=-6.00147325D-04 EMin= 2.31957590D-03 Quartic linear search produced a step of -0.73256. Iteration 1 RMS(Cart)= 0.03736291 RMS(Int)= 0.00097561 Iteration 2 RMS(Cart)= 0.00137925 RMS(Int)= 0.00036495 Iteration 3 RMS(Cart)= 0.00000189 RMS(Int)= 0.00036494 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00036494 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02952 0.00043 0.00026 0.00162 0.00188 2.03140 R2 2.02868 -0.00001 -0.00010 -0.00070 -0.00080 2.02788 R3 2.48498 0.00099 0.00103 0.00081 0.00184 2.48682 R4 2.03403 0.00034 0.00013 0.00129 0.00142 2.03545 R5 2.85041 0.00029 -0.00120 0.00255 0.00135 2.85176 R6 2.05370 -0.00007 0.00007 0.00010 0.00018 2.05388 R7 2.04980 0.00018 0.00016 0.00007 0.00023 2.05004 R8 2.92773 0.00142 0.00211 0.00370 0.00580 2.93353 R9 2.05020 0.00009 0.00008 -0.00040 -0.00032 2.04988 R10 2.05340 0.00028 0.00066 0.00021 0.00087 2.05428 R11 2.84701 0.00131 0.00139 0.00279 0.00418 2.85119 R12 2.03501 0.00018 -0.00003 -0.00019 -0.00021 2.03479 R13 2.47622 0.00711 -0.00070 0.02404 0.02333 2.49955 R14 2.02791 0.00044 0.00041 -0.00027 0.00013 2.02804 R15 2.02928 0.00060 0.00080 0.00124 0.00204 2.03132 A1 2.02465 0.00059 0.00263 0.00400 0.00674 2.03139 A2 2.13190 -0.00073 -0.00336 -0.00273 -0.00597 2.12593 A3 2.12580 0.00019 0.00132 -0.00142 0.00000 2.12581 A4 2.09036 -0.00051 -0.00031 -0.00438 -0.00320 2.08716 A5 2.17904 0.00056 0.00174 -0.00121 0.00203 2.18107 A6 2.00902 0.00019 0.00127 0.00299 0.00575 2.01477 A7 1.91350 -0.00162 -0.00328 -0.00306 -0.00633 1.90717 A8 1.92115 -0.00063 0.00039 -0.00346 -0.00310 1.91805 A9 1.94812 0.00241 0.00219 0.00958 0.01176 1.95988 A10 1.87539 0.00042 0.00067 -0.00107 -0.00041 1.87498 A11 1.89278 0.00001 -0.00024 -0.00275 -0.00297 1.88980 A12 1.91125 -0.00066 0.00020 0.00036 0.00055 1.91180 A13 1.91345 -0.00062 -0.00124 -0.00083 -0.00206 1.91138 A14 1.89406 -0.00003 -0.00123 -0.00185 -0.00308 1.89099 A15 1.94850 0.00137 0.00378 0.00687 0.01065 1.95915 A16 1.87516 0.00025 0.00015 0.00018 0.00032 1.87548 A17 1.92102 -0.00027 0.00071 -0.00452 -0.00382 1.91721 A18 1.90999 -0.00075 -0.00235 -0.00006 -0.00241 1.90757 A19 2.00457 0.00088 0.00277 0.01095 0.01299 2.01757 A20 2.18752 -0.00084 -0.00257 -0.00799 -0.01128 2.17624 A21 2.08868 0.00008 0.00155 -0.00040 0.00044 2.08912 A22 2.12387 0.00063 0.00407 -0.00118 0.00248 2.12636 A23 2.13814 -0.00153 -0.00493 -0.01144 -0.01678 2.12136 A24 2.02028 0.00097 0.00150 0.01398 0.01507 2.03535 D1 -3.11985 -0.00035 -0.01995 -0.00197 -0.02184 3.14149 D2 -0.08824 0.00241 0.09889 -0.03178 0.06703 -0.02121 D3 0.06714 -0.00184 -0.05794 0.00204 -0.05582 0.01132 D4 3.09876 0.00093 0.06091 -0.02777 0.03305 3.13181 D5 -1.96996 -0.00081 -0.05827 -0.00232 -0.06065 -2.03061 D6 0.08945 -0.00165 -0.05919 -0.00753 -0.06676 0.02268 D7 2.21559 -0.00129 -0.05718 -0.00300 -0.06023 2.15536 D8 1.06623 0.00180 0.05568 -0.03129 0.02443 1.09066 D9 3.12563 0.00096 0.05476 -0.03650 0.01832 -3.13923 D10 -1.03141 0.00132 0.05677 -0.03197 0.02486 -1.00656 D11 1.00653 -0.00020 -0.00531 0.03134 0.02602 1.03255 D12 3.04978 -0.00025 -0.00653 0.03004 0.02351 3.07329 D13 -1.12693 -0.00035 -0.00790 0.03304 0.02513 -1.10180 D14 -1.10324 0.00031 -0.00244 0.03097 0.02853 -1.07471 D15 0.94001 0.00025 -0.00365 0.02967 0.02602 0.96603 D16 3.04649 0.00016 -0.00502 0.03266 0.02764 3.07412 D17 3.13837 0.00017 -0.00322 0.03360 0.03040 -3.11442 D18 -1.10157 0.00011 -0.00443 0.03230 0.02788 -1.07368 D19 1.00491 0.00001 -0.00580 0.03530 0.02951 1.03442 D20 -1.01078 0.00076 0.04191 -0.00721 0.03481 -0.97598 D21 2.20600 -0.00107 -0.01801 -0.04722 -0.06534 2.14066 D22 -3.13988 0.00080 0.04042 -0.00767 0.03287 -3.10702 D23 0.07690 -0.00102 -0.01950 -0.04768 -0.06728 0.00962 D24 1.08637 0.00110 0.04123 -0.00518 0.03616 1.12253 D25 -1.98003 -0.00073 -0.01869 -0.04518 -0.06399 -2.04402 D26 -3.13374 -0.00098 0.01168 -0.06343 -0.05192 3.09752 D27 -0.03962 0.00084 0.03989 -0.02680 0.01292 -0.02670 D28 0.08638 -0.00292 -0.05090 -0.10564 -0.15636 -0.06998 D29 -3.10268 -0.00110 -0.02268 -0.06901 -0.09153 3.08898 Item Value Threshold Converged? Maximum Force 0.007105 0.000450 NO RMS Force 0.001292 0.000300 NO Maximum Displacement 0.116521 0.001800 NO RMS Displacement 0.037609 0.001200 NO Predicted change in Energy=-3.971409D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.614251 2.168694 -1.304533 2 1 0 -3.447105 1.114887 -1.435379 3 1 0 -3.643100 2.761671 -2.198459 4 6 0 -3.762850 2.704554 -0.111830 5 1 0 -3.928587 3.765059 -0.022187 6 6 0 -3.746766 1.938801 1.188443 7 1 0 -4.718665 2.024576 1.667328 8 1 0 -3.571817 0.885853 0.994654 9 6 0 -2.670556 2.471436 2.172253 10 1 0 -2.862020 3.517289 2.387230 11 1 0 -2.761068 1.924422 3.107304 12 6 0 -1.271393 2.307301 1.632035 13 1 0 -0.994273 1.304312 1.355189 14 6 0 -0.409738 3.296129 1.460816 15 1 0 0.589360 3.121890 1.109837 16 1 0 -0.671668 4.314921 1.682010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074973 0.000000 3 H 1.073107 1.825542 0.000000 4 C 1.315967 2.092491 2.090843 0.000000 5 H 2.071617 3.041767 2.413390 1.077114 0.000000 6 C 2.507058 2.766418 3.486971 1.509088 2.198613 7 H 3.173714 3.474361 4.079762 2.131045 2.551071 8 H 2.633200 2.443986 3.704018 2.137399 3.074260 9 C 3.615281 3.931699 4.487004 2.542535 2.841068 10 H 4.001709 4.552603 4.712705 2.778009 2.646553 11 H 4.500211 4.664971 5.443353 3.460490 3.813759 12 C 3.759206 3.945200 4.528149 3.066958 3.452852 13 H 3.832175 3.720153 4.665683 3.431886 4.069722 14 C 4.380317 4.729837 4.912288 3.750539 3.847270 15 H 4.940457 5.176798 5.384079 4.539645 4.701807 16 H 4.710045 5.259408 5.128356 3.920019 3.716740 6 7 8 9 10 6 C 0.000000 7 H 1.086865 0.000000 8 H 1.084832 1.750554 0.000000 9 C 1.552356 2.156242 2.170963 0.000000 10 H 2.170597 2.488690 3.060642 1.084750 0.000000 11 H 2.157275 2.432231 2.489824 1.087077 1.750978 12 C 2.541660 3.459026 2.778258 1.508785 2.136465 13 H 2.829594 3.806219 2.636063 2.199931 3.074224 14 C 3.612795 4.497371 4.003183 2.509494 2.630749 15 H 4.495317 5.448855 4.725307 3.489824 3.701365 16 H 3.917369 4.650169 4.543327 2.763029 2.435404 11 12 13 14 15 11 H 0.000000 12 C 2.131231 0.000000 13 H 2.564372 1.076766 0.000000 14 C 3.181392 1.322704 2.078502 0.000000 15 H 4.080340 2.097296 2.423155 1.073193 0.000000 16 H 3.480164 2.095878 3.045431 1.074928 1.827812 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183254 -0.986448 -0.197391 2 1 0 2.319372 -0.914854 -1.261305 3 1 0 2.663165 -1.813118 0.290317 4 6 0 1.456959 -0.114674 0.469150 5 1 0 1.344426 -0.220678 1.535111 6 6 0 0.761930 1.078003 -0.140605 7 1 0 1.186126 1.989837 0.271573 8 1 0 0.931396 1.096155 -1.211965 9 6 0 -0.764168 1.079130 0.143710 10 1 0 -0.933130 1.088758 1.215177 11 1 0 -1.186995 1.995032 -0.261354 12 6 0 -1.461313 -0.107728 -0.474181 13 1 0 -1.326091 -0.225837 -1.535873 14 6 0 -2.179229 -0.992650 0.197426 15 1 0 -2.689012 -1.798647 -0.294747 16 1 0 -2.293857 -0.930448 1.264413 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7099224 2.1914509 1.7849505 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5748074432 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999993 -0.003191 -0.000522 -0.001660 Ang= -0.42 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001797 -0.000313 0.000569 Ang= -0.22 deg. Keep R1 ints in memory in canonical form, NReq=4723107. 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. SCF Done: E(RHF) = -231.691389109 A.U. after 11 cycles NFock= 11 Conv=0.29D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001060568 -0.000173483 0.000750164 2 1 -0.000291272 0.000262751 -0.000146750 3 1 -0.000107663 -0.000072548 -0.000161550 4 6 -0.001795184 -0.000010695 0.000040393 5 1 0.000719180 -0.000114081 0.000311329 6 6 0.000830710 0.000000516 0.000057396 7 1 -0.000104432 -0.000027186 -0.000124833 8 1 0.000178914 -0.000095482 0.000004965 9 6 -0.000378805 0.000162135 -0.001691112 10 1 -0.000095892 0.000104321 0.000043141 11 1 0.000148875 0.000089172 -0.000143985 12 6 0.004583991 0.007208022 -0.003689204 13 1 0.000828505 -0.000360986 0.002500155 14 6 -0.005733512 -0.007018190 0.003391359 15 1 -0.000837922 0.000420114 -0.002306125 16 1 0.000993939 -0.000374381 0.001164655 ------------------------------------------------------------------- Cartesian Forces: Max 0.007208022 RMS 0.002069666 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.009137087 RMS 0.001222327 Search for a local minimum. Step number 18 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 14 17 18 16 DE= 6.70D-05 DEPred=-3.97D-04 R=-1.69D-01 Trust test=-1.69D-01 RLast= 2.29D-01 DXMaxT set to 5.00D-02 ITU= -1 -1 1 -1 0 -1 -1 1 -1 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Energy rises -- skip Quadratic/GDIIS search. Quartic linear search produced a step of -0.54213. Iteration 1 RMS(Cart)= 0.01667909 RMS(Int)= 0.00020274 Iteration 2 RMS(Cart)= 0.00025613 RMS(Int)= 0.00003783 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003783 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03140 -0.00029 -0.00083 0.00000 -0.00083 2.03058 R2 2.02788 0.00010 0.00036 0.00000 0.00036 2.02824 R3 2.48682 -0.00033 -0.00023 0.00000 -0.00023 2.48658 R4 2.03545 -0.00020 -0.00067 0.00000 -0.00067 2.03478 R5 2.85176 -0.00073 -0.00162 0.00000 -0.00162 2.85014 R6 2.05388 0.00004 -0.00004 0.00000 -0.00004 2.05383 R7 2.05004 0.00012 0.00000 0.00000 0.00000 2.05003 R8 2.93353 -0.00072 -0.00159 0.00000 -0.00159 2.93194 R9 2.04988 0.00013 0.00023 0.00000 0.00023 2.05011 R10 2.05428 -0.00018 0.00002 0.00000 0.00002 2.05429 R11 2.85119 -0.00052 -0.00124 0.00000 -0.00124 2.84995 R12 2.03479 -0.00009 0.00010 0.00000 0.00010 2.03489 R13 2.49955 -0.00914 -0.01317 0.00000 -0.01317 2.48638 R14 2.02804 -0.00009 0.00023 0.00000 0.00023 2.02827 R15 2.03132 -0.00036 -0.00051 0.00000 -0.00051 2.03080 A1 2.03139 -0.00020 -0.00171 0.00000 -0.00170 2.02970 A2 2.12593 0.00014 0.00075 0.00000 0.00076 2.12670 A3 2.12581 0.00007 0.00097 0.00000 0.00098 2.12679 A4 2.08716 0.00036 0.00150 0.00000 0.00168 2.08884 A5 2.18107 -0.00015 0.00019 0.00000 0.00036 2.18144 A6 2.01477 -0.00021 -0.00218 0.00000 -0.00201 2.01277 A7 1.90717 0.00004 0.00101 0.00000 0.00101 1.90818 A8 1.91805 0.00034 0.00197 0.00000 0.00197 1.92002 A9 1.95988 -0.00072 -0.00476 0.00000 -0.00476 1.95513 A10 1.87498 -0.00007 0.00072 0.00000 0.00072 1.87571 A11 1.88980 0.00031 0.00143 0.00000 0.00143 1.89123 A12 1.91180 0.00012 -0.00015 0.00000 -0.00015 1.91165 A13 1.91138 0.00006 0.00020 0.00000 0.00020 1.91158 A14 1.89099 0.00006 0.00076 0.00000 0.00076 1.89175 A15 1.95915 -0.00015 -0.00298 0.00000 -0.00298 1.95617 A16 1.87548 -0.00002 -0.00006 0.00000 -0.00006 1.87542 A17 1.91721 0.00020 0.00259 0.00000 0.00259 1.91980 A18 1.90757 -0.00015 -0.00043 0.00000 -0.00043 1.90715 A19 2.01757 -0.00035 -0.00499 0.00000 -0.00498 2.01259 A20 2.17624 0.00050 0.00421 0.00000 0.00423 2.18046 A21 2.08912 -0.00014 0.00091 0.00000 0.00092 2.09004 A22 2.12636 -0.00013 0.00166 0.00000 0.00169 2.12804 A23 2.12136 0.00055 0.00545 0.00000 0.00547 2.12683 A24 2.03535 -0.00041 -0.00706 0.00000 -0.00704 2.02831 D1 3.14149 -0.00002 -0.00293 0.00000 -0.00291 3.13858 D2 -0.02121 0.00047 0.03685 0.00000 0.03683 0.01562 D3 0.01132 -0.00036 -0.01262 0.00000 -0.01260 -0.00128 D4 3.13181 0.00014 0.02715 0.00000 0.02714 -3.12423 D5 -2.03061 -0.00024 -0.01024 0.00000 -0.01025 -2.04086 D6 0.02268 -0.00010 -0.00761 0.00000 -0.00762 0.01506 D7 2.15536 -0.00019 -0.00967 0.00000 -0.00968 2.14568 D8 1.09066 0.00024 0.02796 0.00000 0.02798 1.11864 D9 -3.13923 0.00038 0.03060 0.00000 0.03061 -3.10862 D10 -1.00656 0.00029 0.02854 0.00000 0.02855 -0.97800 D11 1.03255 -0.00008 -0.01804 0.00000 -0.01804 1.01451 D12 3.07329 -0.00004 -0.01758 0.00000 -0.01757 3.05571 D13 -1.10180 -0.00028 -0.01947 0.00000 -0.01947 -1.12127 D14 -1.07471 0.00011 -0.01727 0.00000 -0.01727 -1.09198 D15 0.96603 0.00015 -0.01681 0.00000 -0.01681 0.94922 D16 3.07412 -0.00009 -0.01870 0.00000 -0.01870 3.05542 D17 -3.11442 -0.00005 -0.01886 0.00000 -0.01886 -3.13328 D18 -1.07368 -0.00001 -0.01839 0.00000 -0.01839 -1.09208 D19 1.03442 -0.00025 -0.02029 0.00000 -0.02029 1.01413 D20 -0.97598 -0.00015 0.01215 0.00000 0.01214 -0.96383 D21 2.14066 0.00046 0.02210 0.00000 0.02210 2.16276 D22 -3.10702 -0.00027 0.01210 0.00000 0.01209 -3.09493 D23 0.00962 0.00034 0.02205 0.00000 0.02205 0.03167 D24 1.12253 -0.00027 0.01091 0.00000 0.01090 1.13343 D25 -2.04402 0.00034 0.02086 0.00000 0.02086 -2.02316 D26 3.09752 0.00183 0.03679 0.00000 0.03680 3.13432 D27 -0.02670 0.00095 0.02252 0.00000 0.02253 -0.00417 D28 -0.06998 0.00246 0.04710 0.00000 0.04709 -0.02289 D29 3.08898 0.00158 0.03283 0.00000 0.03282 3.12181 Item Value Threshold Converged? Maximum Force 0.009137 0.000450 NO RMS Force 0.001222 0.000300 NO Maximum Displacement 0.051192 0.001800 NO RMS Displacement 0.016638 0.001200 NO Predicted change in Energy=-1.717274D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.610602 2.171094 -1.302220 2 1 0 -3.452280 1.117099 -1.438812 3 1 0 -3.625403 2.769058 -2.193390 4 6 0 -3.775272 2.699568 -0.108468 5 1 0 -3.928752 3.760937 -0.011780 6 6 0 -3.746182 1.931121 1.188993 7 1 0 -4.717909 2.001511 1.670676 8 1 0 -3.554444 0.881254 0.994386 9 6 0 -2.674877 2.481397 2.167106 10 1 0 -2.871594 3.529149 2.368269 11 1 0 -2.763494 1.946277 3.109204 12 6 0 -1.276117 2.313360 1.628880 13 1 0 -1.005314 1.307326 1.356673 14 6 0 -0.409746 3.289864 1.464556 15 1 0 0.577861 3.114206 1.082747 16 1 0 -0.650373 4.308575 1.707891 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074536 0.000000 3 H 1.073296 1.824370 0.000000 4 C 1.315844 2.092450 2.091456 0.000000 5 H 2.072210 3.041927 2.415630 1.076759 0.000000 6 C 2.506414 2.766653 3.486723 1.508231 2.196227 7 H 3.176947 3.471731 4.088239 2.131009 2.559102 8 H 2.634623 2.446735 3.705503 2.138063 3.073279 9 C 3.606673 3.932977 4.472155 2.537066 2.820810 10 H 3.982831 4.544122 4.685585 2.763886 2.614564 11 H 4.497643 4.674014 5.434828 3.456089 3.793594 12 C 3.749854 3.946829 4.509606 3.068112 3.438563 13 H 3.821431 3.720023 4.648062 3.428942 4.054548 14 C 4.376320 4.733653 4.898189 3.761598 3.845111 15 H 4.911288 5.156426 5.340377 4.532183 4.682500 16 H 4.732077 5.285636 5.142073 3.956395 3.742318 6 7 8 9 10 6 C 0.000000 7 H 1.086842 0.000000 8 H 1.084830 1.750998 0.000000 9 C 1.551517 2.156551 2.170108 0.000000 10 H 2.170090 2.495835 3.060259 1.084872 0.000000 11 H 2.157108 2.427375 2.496464 1.087086 1.751043 12 C 2.537879 3.456143 2.764830 1.508129 2.137846 13 H 2.815953 3.789967 2.609761 2.196061 3.072918 14 C 3.613021 4.501400 3.988933 2.505596 2.633372 15 H 4.484230 5.443245 4.697853 3.486629 3.704522 16 H 3.937712 4.676406 4.548543 2.765515 2.444878 11 12 13 14 15 11 H 0.000000 12 C 2.130352 0.000000 13 H 2.563361 1.076818 0.000000 14 C 3.170208 1.315735 2.072872 0.000000 15 H 4.078631 2.092092 2.417911 1.073313 0.000000 16 H 3.465459 2.092529 3.042504 1.074656 1.823699 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.175687 -0.993283 -0.190736 2 1 0 2.323358 -0.925012 -1.252885 3 1 0 2.640314 -1.826348 0.301290 4 6 0 1.463164 -0.105842 0.469722 5 1 0 1.335472 -0.209711 1.533825 6 6 0 0.763259 1.076892 -0.151594 7 1 0 1.189489 1.995360 0.243339 8 1 0 0.921047 1.079796 -1.224883 9 6 0 -0.758887 1.075785 0.148860 10 1 0 -0.916617 1.081381 1.222190 11 1 0 -1.187541 1.992376 -0.248469 12 6 0 -1.457831 -0.109226 -0.468941 13 1 0 -1.319310 -0.223327 -1.530699 14 6 0 -2.183805 -0.984727 0.192588 15 1 0 -2.666294 -1.808421 -0.298058 16 1 0 -2.329443 -0.913683 1.254956 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7238114 2.1948321 1.7875400 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7853158102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.001441 -0.000236 -0.000757 Ang= -0.19 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001751 0.000286 0.000903 Ang= 0.23 deg. Keep R1 ints in memory in canonical form, NReq=4723107. 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. SCF Done: E(RHF) = -231.691630952 A.U. after 7 cycles NFock= 7 Conv=0.61D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000528087 -0.000025158 0.000202237 2 1 0.000430272 0.000010676 0.000018382 3 1 -0.000491433 -0.000044713 0.000000479 4 6 0.001793303 0.000180735 -0.000147981 5 1 -0.000206522 0.000023546 0.000021373 6 6 -0.000742736 -0.000041157 0.000163478 7 1 -0.000043412 -0.000064439 0.000134737 8 1 -0.000004955 -0.000060807 -0.000054349 9 6 -0.000226883 -0.000080369 -0.000083286 10 1 0.000038329 0.000037978 0.000048827 11 1 -0.000084802 0.000000578 -0.000107679 12 6 -0.000442390 0.000403905 -0.001635049 13 1 0.000408062 -0.000122389 0.000892903 14 6 0.000319818 -0.000013013 0.000767296 15 1 -0.000236111 -0.000117627 -0.000503144 16 1 0.000017547 -0.000087745 0.000281777 ------------------------------------------------------------------- Cartesian Forces: Max 0.001793303 RMS 0.000453594 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000670156 RMS 0.000199267 Search for a local minimum. Step number 19 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 13 15 14 17 18 16 19 ITU= 0 -1 -1 1 -1 0 -1 -1 1 -1 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00192 0.00238 0.00300 0.00468 0.02180 Eigenvalues --- 0.02514 0.03550 0.04016 0.04134 0.04762 Eigenvalues --- 0.05173 0.05338 0.05363 0.09086 0.09172 Eigenvalues --- 0.12726 0.12871 0.15348 0.15563 0.15904 Eigenvalues --- 0.15986 0.16181 0.17947 0.20403 0.21303 Eigenvalues --- 0.22420 0.24053 0.27912 0.28483 0.29891 Eigenvalues --- 0.36856 0.37143 0.37191 0.37200 0.37212 Eigenvalues --- 0.37229 0.37231 0.37237 0.37241 0.37327 Eigenvalues --- 0.54840 0.65907 RFO step: Lambda=-1.91036693D-04 EMin= 1.92480174D-03 Quartic linear search produced a step of -0.00001. Iteration 1 RMS(Cart)= 0.02894279 RMS(Int)= 0.00070271 Iteration 2 RMS(Cart)= 0.00075376 RMS(Int)= 0.00001834 Iteration 3 RMS(Cart)= 0.00000027 RMS(Int)= 0.00001833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03058 0.00005 0.00000 0.00150 0.00150 2.03208 R2 2.02824 -0.00002 0.00000 -0.00009 -0.00009 2.02815 R3 2.48658 -0.00025 0.00000 -0.00812 -0.00812 2.47847 R4 2.03478 0.00005 0.00000 0.00137 0.00137 2.03615 R5 2.85014 -0.00003 0.00000 0.00282 0.00282 2.85296 R6 2.05383 0.00009 0.00000 0.00074 0.00074 2.05458 R7 2.05003 0.00007 0.00000 0.00078 0.00078 2.05081 R8 2.93194 -0.00035 0.00000 0.00284 0.00284 2.93478 R9 2.05011 0.00004 0.00000 0.00024 0.00024 2.05035 R10 2.05429 -0.00009 0.00000 0.00013 0.00013 2.05443 R11 2.84995 0.00013 0.00000 0.00441 0.00441 2.85437 R12 2.03489 -0.00001 0.00000 0.00016 0.00016 2.03505 R13 2.48638 -0.00016 0.00000 0.00722 0.00722 2.49360 R14 2.02827 -0.00002 0.00000 0.00022 0.00022 2.02848 R15 2.03080 -0.00002 0.00000 0.00127 0.00127 2.03207 A1 2.02970 0.00002 0.00000 0.00261 0.00253 2.03223 A2 2.12670 0.00004 0.00000 -0.00236 -0.00243 2.12426 A3 2.12679 -0.00006 0.00000 -0.00022 -0.00029 2.12650 A4 2.08884 0.00005 0.00000 -0.00339 -0.00339 2.08545 A5 2.18144 -0.00004 0.00000 0.00203 0.00203 2.18346 A6 2.01277 0.00000 0.00000 0.00137 0.00137 2.01414 A7 1.90818 0.00020 0.00000 -0.00354 -0.00356 1.90462 A8 1.92002 0.00003 0.00000 -0.00464 -0.00465 1.91537 A9 1.95513 -0.00030 0.00000 0.00874 0.00874 1.96387 A10 1.87571 -0.00005 0.00000 -0.00168 -0.00170 1.87401 A11 1.89123 0.00002 0.00000 0.00088 0.00088 1.89211 A12 1.91165 0.00012 0.00000 -0.00010 -0.00010 1.91155 A13 1.91158 0.00007 0.00000 -0.00053 -0.00052 1.91106 A14 1.89175 -0.00009 0.00000 0.00028 0.00028 1.89202 A15 1.95617 -0.00003 0.00000 0.00668 0.00668 1.96286 A16 1.87542 0.00000 0.00000 -0.00023 -0.00024 1.87518 A17 1.91980 -0.00003 0.00000 -0.00451 -0.00451 1.91529 A18 1.90715 0.00008 0.00000 -0.00191 -0.00192 1.90523 A19 2.01259 0.00002 0.00000 0.00474 0.00473 2.01732 A20 2.18046 0.00013 0.00000 -0.00097 -0.00097 2.17949 A21 2.09004 -0.00014 0.00000 -0.00369 -0.00370 2.08634 A22 2.12804 -0.00021 0.00000 -0.00332 -0.00335 2.12470 A23 2.12683 0.00001 0.00000 -0.00583 -0.00586 2.12097 A24 2.02831 0.00020 0.00000 0.00911 0.00908 2.03739 D1 3.13858 -0.00013 0.00000 -0.06642 -0.06642 3.07216 D2 0.01562 -0.00060 0.00000 -0.06653 -0.06653 -0.05091 D3 -0.00128 -0.00019 0.00000 -0.09040 -0.09040 -0.09167 D4 -3.12423 -0.00066 0.00000 -0.09051 -0.09051 3.06844 D5 -2.04086 0.00018 0.00000 0.02548 0.02547 -2.01539 D6 0.01506 0.00025 0.00000 0.01859 0.01861 0.03367 D7 2.14568 0.00022 0.00000 0.02116 0.02116 2.16684 D8 1.11864 -0.00027 0.00000 0.02542 0.02541 1.14405 D9 -3.10862 -0.00020 0.00000 0.01853 0.01854 -3.09008 D10 -0.97800 -0.00023 0.00000 0.02110 0.02110 -0.95691 D11 1.01451 0.00006 0.00000 0.00545 0.00546 1.01996 D12 3.05571 0.00004 0.00000 0.00504 0.00504 3.06075 D13 -1.12127 0.00006 0.00000 0.00704 0.00705 -1.11422 D14 -1.09198 -0.00001 0.00000 0.00381 0.00380 -1.08818 D15 0.94922 -0.00003 0.00000 0.00340 0.00339 0.95261 D16 3.05542 -0.00001 0.00000 0.00540 0.00539 3.06082 D17 -3.13328 -0.00003 0.00000 0.00538 0.00539 -3.12789 D18 -1.09208 -0.00004 0.00000 0.00497 0.00497 -1.08710 D19 1.01413 -0.00002 0.00000 0.00697 0.00698 1.02110 D20 -0.96383 -0.00017 0.00000 -0.02706 -0.02707 -0.99091 D21 2.16276 0.00024 0.00000 -0.02103 -0.02103 2.14174 D22 -3.09493 -0.00022 0.00000 -0.02778 -0.02777 -3.12270 D23 0.03167 0.00019 0.00000 -0.02174 -0.02173 0.00994 D24 1.13343 -0.00025 0.00000 -0.02372 -0.02373 1.10970 D25 -2.02316 0.00016 0.00000 -0.01768 -0.01768 -2.04084 D26 3.13432 0.00024 0.00000 0.03416 0.03417 -3.11470 D27 -0.00417 0.00003 0.00000 0.04890 0.04891 0.04473 D28 -0.02289 0.00067 0.00000 0.04051 0.04050 0.01762 D29 3.12181 0.00046 0.00000 0.05525 0.05524 -3.10614 Item Value Threshold Converged? Maximum Force 0.000670 0.000450 NO RMS Force 0.000199 0.000300 YES Maximum Displacement 0.171592 0.001800 NO RMS Displacement 0.028883 0.001200 NO Predicted change in Energy=-9.936501D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.625579 2.167763 -1.311403 2 1 0 -3.433060 1.117765 -1.440915 3 1 0 -3.716206 2.751075 -2.207727 4 6 0 -3.766271 2.701234 -0.121540 5 1 0 -3.894047 3.767187 -0.029950 6 6 0 -3.743396 1.937486 1.180544 7 1 0 -4.718513 2.013563 1.655349 8 1 0 -3.559081 0.885934 0.985556 9 6 0 -2.673478 2.477524 2.168221 10 1 0 -2.866364 3.525293 2.373645 11 1 0 -2.769910 1.938258 3.107263 12 6 0 -1.267028 2.311153 1.643124 13 1 0 -0.981179 1.304185 1.390101 14 6 0 -0.403671 3.294565 1.473604 15 1 0 0.577203 3.122034 1.073147 16 1 0 -0.643918 4.306779 1.745692 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075329 0.000000 3 H 1.073249 1.826437 0.000000 4 C 1.311549 2.087860 2.087383 0.000000 5 H 2.066967 3.036901 2.409735 1.077483 0.000000 6 C 2.505336 2.764109 3.484687 1.509721 2.199045 7 H 3.165422 3.470114 4.058558 2.130021 2.568107 8 H 2.631260 2.440777 3.701418 2.136330 3.073284 9 C 3.620805 3.930875 4.506776 2.547007 2.825770 10 H 3.999859 4.546230 4.723411 2.777562 2.625246 11 H 4.506600 4.668930 5.459419 3.464106 3.801417 12 C 3.783193 3.953122 4.584872 3.084220 3.438086 13 H 3.877723 3.749817 4.745337 3.463169 4.070346 14 C 4.405296 4.733929 4.982014 3.768766 3.829722 15 H 4.925453 5.140021 5.416189 4.524391 4.650282 16 H 4.776141 5.301283 5.242966 3.976608 3.742647 6 7 8 9 10 6 C 0.000000 7 H 1.087235 0.000000 8 H 1.085244 1.750558 0.000000 9 C 1.553020 2.158812 2.171670 0.000000 10 H 2.171130 2.496344 3.061514 1.084999 0.000000 11 H 2.158685 2.431210 2.496361 1.087156 1.751050 12 C 2.546763 3.464312 2.777976 1.510465 2.136743 13 H 2.841624 3.813298 2.642758 2.201379 3.074834 14 C 3.616809 4.504649 3.999539 2.510392 2.632141 15 H 4.481324 5.441716 4.702835 3.490201 3.702981 16 H 3.942043 4.676465 4.558307 2.764745 2.438096 11 12 13 14 15 11 H 0.000000 12 C 2.131057 0.000000 13 H 2.559346 1.076900 0.000000 14 C 3.179229 1.319554 2.074150 0.000000 15 H 4.091713 2.093703 2.415282 1.073427 0.000000 16 H 3.461735 2.093158 3.042328 1.075327 1.829501 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.198684 -0.978510 -0.194215 2 1 0 2.314358 -0.922020 -1.261811 3 1 0 2.730783 -1.766851 0.303029 4 6 0 1.465750 -0.114537 0.466481 5 1 0 1.322074 -0.242060 1.526700 6 6 0 0.760920 1.072602 -0.144397 7 1 0 1.188950 1.987170 0.258638 8 1 0 0.924247 1.083720 -1.217223 9 6 0 -0.764237 1.074269 0.148457 10 1 0 -0.926975 1.077164 1.221178 11 1 0 -1.188877 1.993187 -0.248001 12 6 0 -1.472298 -0.107057 -0.471723 13 1 0 -1.357151 -0.211231 -1.537370 14 6 0 -2.189390 -0.991855 0.194710 15 1 0 -2.651968 -1.827714 -0.294786 16 1 0 -2.352013 -0.900844 1.253767 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7570260 2.1691795 1.7736312 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.4289335164 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.83D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.001662 -0.000287 -0.001819 Ang= -0.28 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 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 wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723050. 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. SCF Done: E(RHF) = -231.691116467 A.U. after 10 cycles NFock= 10 Conv=0.88D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001605608 -0.003906934 -0.004561791 2 1 -0.002267274 0.000092257 -0.000549595 3 1 0.003588088 0.000449488 -0.000080474 4 6 0.002178564 0.004058329 0.006019464 5 1 -0.003414697 -0.000741636 0.000320049 6 6 0.003289911 -0.000347021 -0.000565847 7 1 0.000362283 0.000277389 -0.000132843 8 1 -0.000003444 0.000025985 0.000247303 9 6 0.000951413 0.000051907 0.001304643 10 1 -0.000210480 -0.000035323 0.000004521 11 1 -0.000525121 0.000039291 -0.000131222 12 6 0.001724170 0.003368934 -0.002448839 13 1 -0.000818206 0.000110940 -0.000984229 14 6 -0.003523403 -0.003779060 0.002838144 15 1 0.000175730 0.000320561 0.001049778 16 1 0.000098075 0.000014896 -0.002329062 ------------------------------------------------------------------- Cartesian Forces: Max 0.006019464 RMS 0.002065799 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006048396 RMS 0.001315099 Search for a local minimum. Step number 20 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 13 15 14 17 18 16 20 19 DE= 5.14D-04 DEPred=-9.94D-05 R=-5.18D+00 Trust test=-5.18D+00 RLast= 2.01D-01 DXMaxT set to 5.00D-02 ITU= -1 0 -1 -1 1 -1 0 -1 -1 1 -1 -1 0 -1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00216 0.00238 0.00301 0.01958 0.02211 Eigenvalues --- 0.03489 0.03568 0.04042 0.04321 0.04720 Eigenvalues --- 0.05138 0.05315 0.05350 0.09118 0.09257 Eigenvalues --- 0.12783 0.12907 0.15389 0.15559 0.15888 Eigenvalues --- 0.15976 0.16193 0.17926 0.20382 0.21332 Eigenvalues --- 0.22422 0.24287 0.27873 0.28483 0.30442 Eigenvalues --- 0.36940 0.37123 0.37188 0.37198 0.37214 Eigenvalues --- 0.37229 0.37230 0.37240 0.37247 0.37357 Eigenvalues --- 0.55530 0.67475 RFO step: Lambda=-6.03662162D-05 EMin= 2.16093282D-03 Quartic linear search produced a step of -0.86436. Iteration 1 RMS(Cart)= 0.02275282 RMS(Int)= 0.00044763 Iteration 2 RMS(Cart)= 0.00046738 RMS(Int)= 0.00002413 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00002413 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03208 -0.00043 -0.00130 -0.00011 -0.00141 2.03067 R2 2.02815 0.00001 0.00008 0.00002 0.00010 2.02825 R3 2.47847 0.00605 0.00702 0.00252 0.00954 2.48800 R4 2.03615 -0.00030 -0.00118 -0.00003 -0.00121 2.03493 R5 2.85296 -0.00099 -0.00243 -0.00093 -0.00336 2.84960 R6 2.05458 -0.00036 -0.00064 0.00003 -0.00061 2.05397 R7 2.05081 -0.00007 -0.00068 0.00015 -0.00052 2.05029 R8 2.93478 -0.00188 -0.00246 -0.00185 -0.00431 2.93047 R9 2.05035 0.00000 -0.00021 0.00013 -0.00008 2.05027 R10 2.05443 -0.00009 -0.00011 -0.00019 -0.00030 2.05413 R11 2.85437 -0.00153 -0.00382 -0.00016 -0.00397 2.85039 R12 2.03505 -0.00009 -0.00013 0.00003 -0.00010 2.03495 R13 2.49360 -0.00489 -0.00624 -0.00128 -0.00752 2.48608 R14 2.02848 -0.00028 -0.00019 0.00009 -0.00009 2.02839 R15 2.03207 -0.00060 -0.00110 -0.00022 -0.00132 2.03076 A1 2.03223 -0.00056 -0.00219 -0.00016 -0.00237 2.02985 A2 2.12426 0.00050 0.00210 0.00057 0.00264 2.12690 A3 2.12650 0.00008 0.00025 -0.00030 -0.00008 2.12642 A4 2.08545 0.00092 0.00293 0.00131 0.00417 2.08962 A5 2.18346 -0.00067 -0.00175 -0.00074 -0.00256 2.18090 A6 2.01414 -0.00024 -0.00118 -0.00023 -0.00148 2.01265 A7 1.90462 0.00012 0.00307 -0.00028 0.00279 1.90742 A8 1.91537 0.00051 0.00402 0.00078 0.00480 1.92017 A9 1.96387 -0.00084 -0.00756 -0.00182 -0.00938 1.95449 A10 1.87401 -0.00003 0.00147 0.00065 0.00212 1.87613 A11 1.89211 0.00006 -0.00076 0.00022 -0.00054 1.89157 A12 1.91155 0.00021 0.00008 0.00054 0.00063 1.91218 A13 1.91106 0.00056 0.00045 0.00038 0.00083 1.91189 A14 1.89202 0.00030 -0.00024 -0.00076 -0.00100 1.89102 A15 1.96286 -0.00239 -0.00578 -0.00179 -0.00757 1.95529 A16 1.87518 -0.00031 0.00020 0.00033 0.00053 1.87571 A17 1.91529 0.00084 0.00390 0.00117 0.00507 1.92036 A18 1.90523 0.00108 0.00166 0.00075 0.00240 1.90763 A19 2.01732 -0.00041 -0.00409 -0.00044 -0.00456 2.01276 A20 2.17949 -0.00004 0.00084 0.00094 0.00175 2.18124 A21 2.08634 0.00045 0.00319 -0.00034 0.00283 2.08917 A22 2.12470 0.00004 0.00289 -0.00037 0.00246 2.12716 A23 2.12097 0.00080 0.00506 0.00099 0.00599 2.12696 A24 2.03739 -0.00083 -0.00785 -0.00043 -0.00834 2.02905 D1 3.07216 0.00218 0.05741 0.00726 0.06469 3.13685 D2 -0.05091 0.00167 0.05751 -0.01617 0.04132 -0.00960 D3 -0.09167 0.00336 0.07814 0.01333 0.09149 -0.00018 D4 3.06844 0.00285 0.07823 -0.01010 0.06811 3.13655 D5 -2.01539 0.00007 -0.02202 0.00929 -0.01275 -2.02814 D6 0.03367 0.00039 -0.01608 0.01037 -0.00573 0.02794 D7 2.16684 0.00045 -0.01829 0.01037 -0.00793 2.15891 D8 1.14405 -0.00043 -0.02196 -0.01331 -0.03526 1.10879 D9 -3.09008 -0.00011 -0.01603 -0.01223 -0.02824 -3.11832 D10 -0.95691 -0.00005 -0.01823 -0.01223 -0.03045 -0.98735 D11 1.01996 -0.00029 -0.00472 0.00135 -0.00336 1.01660 D12 3.06075 -0.00018 -0.00436 0.00152 -0.00284 3.05791 D13 -1.11422 -0.00013 -0.00609 0.00080 -0.00528 -1.11951 D14 -1.08818 0.00006 -0.00329 0.00270 -0.00058 -1.08876 D15 0.95261 0.00017 -0.00293 0.00287 -0.00006 0.95255 D16 3.06082 0.00022 -0.00466 0.00216 -0.00250 3.05831 D17 -3.12789 -0.00006 -0.00466 0.00150 -0.00316 -3.13105 D18 -1.08710 0.00005 -0.00430 0.00166 -0.00264 -1.08974 D19 1.02110 0.00010 -0.00603 0.00095 -0.00508 1.01603 D20 -0.99091 -0.00009 0.02340 -0.01194 0.01148 -0.97943 D21 2.14174 0.00010 0.01817 0.00865 0.02681 2.16855 D22 -3.12270 0.00023 0.02401 -0.01204 0.01199 -3.11071 D23 0.00994 0.00042 0.01878 0.00856 0.02732 0.03726 D24 1.10970 -0.00051 0.02051 -0.01354 0.00698 1.11668 D25 -2.04084 -0.00032 0.01528 0.00705 0.02231 -2.01853 D26 -3.11470 -0.00094 -0.02953 0.00005 -0.02951 3.13898 D27 0.04473 -0.00192 -0.04227 -0.01271 -0.05500 -0.01027 D28 0.01762 -0.00075 -0.03501 0.02140 -0.01359 0.00403 D29 -3.10614 -0.00174 -0.04775 0.00864 -0.03908 3.13797 Item Value Threshold Converged? Maximum Force 0.006048 0.000450 NO RMS Force 0.001315 0.000300 NO Maximum Displacement 0.128652 0.001800 NO RMS Displacement 0.022816 0.001200 NO Predicted change in Energy=-4.401860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.616450 2.169932 -1.305336 2 1 0 -3.448954 1.117170 -1.440876 3 1 0 -3.648126 2.765242 -2.197848 4 6 0 -3.769355 2.701181 -0.110423 5 1 0 -3.931112 3.761443 -0.014171 6 6 0 -3.743801 1.932425 1.186593 7 1 0 -4.716705 2.004413 1.665818 8 1 0 -3.552905 0.882230 0.992164 9 6 0 -2.674433 2.481831 2.166084 10 1 0 -2.871816 3.529270 2.368673 11 1 0 -2.764194 1.944924 3.106953 12 6 0 -1.275240 2.314454 1.628122 13 1 0 -0.998940 1.306435 1.368980 14 6 0 -0.406188 3.289484 1.470619 15 1 0 0.579728 3.113201 1.084568 16 1 0 -0.646006 4.308158 1.714791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074585 0.000000 3 H 1.073301 1.824505 0.000000 4 C 1.316595 2.093287 2.091923 0.000000 5 H 2.073410 3.043049 2.416805 1.076841 0.000000 6 C 2.506460 2.766798 3.486715 1.507943 2.195958 7 H 3.172651 3.470726 4.080274 2.130256 2.554735 8 H 2.634525 2.446566 3.705534 2.138021 3.073373 9 C 3.610461 3.933489 4.480212 2.535637 2.823147 10 H 3.987558 4.545764 4.694626 2.763553 2.618006 11 H 4.499474 4.672989 5.440145 3.454531 3.795110 12 C 3.755972 3.946805 4.524582 3.064753 3.441593 13 H 3.840436 3.732784 4.676384 3.436444 4.066670 14 C 4.389204 4.738584 4.923682 3.762538 3.853886 15 H 4.920296 5.156771 5.363775 4.529050 4.687764 16 H 4.745178 5.291234 5.167404 3.958421 3.752350 6 7 8 9 10 6 C 0.000000 7 H 1.086913 0.000000 8 H 1.084967 1.751438 0.000000 9 C 1.550740 2.156170 2.169913 0.000000 10 H 2.169697 2.494556 3.060307 1.084957 0.000000 11 H 2.155822 2.427491 2.494738 1.086997 1.751226 12 C 2.536669 3.455608 2.764682 1.508363 2.138515 13 H 2.821239 3.794346 2.616233 2.196407 3.073767 14 C 3.614131 4.502229 3.990692 2.506175 2.635018 15 H 4.483029 5.442377 4.697279 3.486814 3.706103 16 H 3.939471 4.677630 4.550740 2.766524 2.447133 11 12 13 14 15 11 H 0.000000 12 C 2.130840 0.000000 13 H 2.558191 1.076847 0.000000 14 C 3.169483 1.315577 2.072238 0.000000 15 H 4.078815 2.091496 2.416090 1.073379 0.000000 16 H 3.465503 2.092439 3.042119 1.074630 1.824151 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.183787 -0.988819 -0.190776 2 1 0 2.323304 -0.925363 -1.254374 3 1 0 2.663574 -1.811874 0.303551 4 6 0 1.460270 -0.108694 0.469016 5 1 0 1.339682 -0.207799 1.534485 6 6 0 0.761942 1.074956 -0.151631 7 1 0 1.189396 1.992331 0.244711 8 1 0 0.920081 1.078581 -1.225005 9 6 0 -0.759375 1.074617 0.149015 10 1 0 -0.917213 1.081771 1.222406 11 1 0 -1.187183 1.990836 -0.249840 12 6 0 -1.457748 -0.111474 -0.467930 13 1 0 -1.331344 -0.218151 -1.531998 14 6 0 -2.188662 -0.983579 0.192326 15 1 0 -2.666296 -1.810029 -0.298580 16 1 0 -2.335282 -0.912347 1.254521 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7419430 2.1877513 1.7845161 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7408572120 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000020 -0.000018 -0.000393 Ang= -0.05 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001641 0.000270 0.001427 Ang= 0.25 deg. Keep R1 ints in memory in canonical form, NReq=4723107. 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. SCF Done: E(RHF) = -231.691662720 A.U. after 10 cycles NFock= 10 Conv=0.19D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000049995 0.000613033 0.001077126 2 1 -0.000100471 -0.000003331 0.000034929 3 1 0.000033443 0.000011638 0.000027957 4 6 -0.000365686 -0.000637012 -0.001335454 5 1 0.000123607 -0.000007067 -0.000058668 6 6 0.000200043 0.000124426 0.000068963 7 1 -0.000034394 -0.000068548 -0.000019566 8 1 -0.000009781 0.000042263 -0.000007422 9 6 -0.000077546 -0.000180014 0.000010140 10 1 0.000083490 -0.000009769 -0.000019756 11 1 0.000094906 0.000057633 0.000031914 12 6 0.000173772 -0.000114000 0.000613160 13 1 -0.000103156 0.000038469 -0.000186389 14 6 -0.000029706 0.000273792 -0.000482712 15 1 -0.000028768 -0.000102624 0.000162949 16 1 -0.000009748 -0.000038890 0.000082828 ------------------------------------------------------------------- Cartesian Forces: Max 0.001335454 RMS 0.000317629 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001287341 RMS 0.000174978 Search for a local minimum. Step number 21 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 12 13 15 14 17 18 16 20 19 21 DE= -3.18D-05 DEPred=-4.40D-05 R= 7.22D-01 TightC=F SS= 1.41D+00 RLast= 6.24D-02 DXNew= 8.4090D-02 1.8723D-01 Trust test= 7.22D-01 RLast= 6.24D-02 DXMaxT set to 8.41D-02 ITU= 1 -1 0 -1 -1 1 -1 0 -1 -1 1 -1 -1 0 -1 0 1 1 0 1 ITU= 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00214 0.00238 0.00330 0.02233 0.02401 Eigenvalues --- 0.03523 0.03619 0.04044 0.04362 0.05102 Eigenvalues --- 0.05209 0.05349 0.05367 0.09046 0.09169 Eigenvalues --- 0.12725 0.12813 0.15253 0.15557 0.15875 Eigenvalues --- 0.15960 0.16191 0.17878 0.20367 0.21244 Eigenvalues --- 0.22533 0.24427 0.27785 0.28573 0.30487 Eigenvalues --- 0.36881 0.37101 0.37186 0.37201 0.37214 Eigenvalues --- 0.37228 0.37232 0.37240 0.37248 0.37316 Eigenvalues --- 0.57029 0.69736 RFO step: Lambda=-4.41901542D-06 EMin= 2.13864395D-03 Quartic linear search produced a step of -0.20852. Iteration 1 RMS(Cart)= 0.00344881 RMS(Int)= 0.00000842 Iteration 2 RMS(Cart)= 0.00000913 RMS(Int)= 0.00000341 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000341 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 -0.00002 -0.00002 0.00001 -0.00001 2.03067 R2 2.02825 -0.00002 0.00000 -0.00003 -0.00003 2.02822 R3 2.48800 -0.00129 -0.00030 -0.00193 -0.00223 2.48578 R4 2.03493 -0.00003 -0.00003 0.00000 -0.00003 2.03491 R5 2.84960 0.00021 0.00011 0.00069 0.00080 2.85040 R6 2.05397 0.00002 -0.00003 0.00008 0.00006 2.05403 R7 2.05029 -0.00004 -0.00005 -0.00002 -0.00007 2.05022 R8 2.93047 0.00018 0.00031 -0.00009 0.00022 2.93069 R9 2.05027 -0.00003 -0.00003 -0.00001 -0.00004 2.05023 R10 2.05413 -0.00001 0.00004 -0.00012 -0.00009 2.05404 R11 2.85039 -0.00007 -0.00009 -0.00015 -0.00025 2.85015 R12 2.03495 -0.00002 -0.00001 -0.00003 -0.00004 2.03490 R13 2.48608 0.00008 0.00006 0.00002 0.00009 2.48617 R14 2.02839 -0.00007 -0.00003 -0.00019 -0.00022 2.02817 R15 2.03076 -0.00002 0.00001 -0.00011 -0.00010 2.03066 A1 2.02985 0.00004 -0.00003 -0.00010 -0.00013 2.02972 A2 2.12690 -0.00004 -0.00004 0.00010 0.00006 2.12696 A3 2.12642 0.00000 0.00008 0.00000 0.00008 2.12650 A4 2.08962 -0.00010 -0.00016 -0.00023 -0.00038 2.08924 A5 2.18090 0.00008 0.00011 0.00030 0.00043 2.18133 A6 2.01265 0.00003 0.00002 -0.00008 -0.00004 2.01262 A7 1.90742 -0.00008 0.00016 0.00016 0.00032 1.90773 A8 1.92017 -0.00010 -0.00003 -0.00061 -0.00064 1.91953 A9 1.95449 0.00026 0.00013 0.00079 0.00093 1.95541 A10 1.87613 0.00001 -0.00009 -0.00052 -0.00061 1.87552 A11 1.89157 -0.00004 -0.00007 0.00027 0.00020 1.89177 A12 1.91218 -0.00006 -0.00011 -0.00012 -0.00023 1.91195 A13 1.91189 0.00000 -0.00007 0.00021 0.00014 1.91204 A14 1.89102 0.00007 0.00015 0.00089 0.00104 1.89206 A15 1.95529 0.00010 0.00018 -0.00012 0.00006 1.95536 A16 1.87571 0.00000 -0.00006 -0.00008 -0.00014 1.87557 A17 1.92036 -0.00008 -0.00012 -0.00082 -0.00094 1.91942 A18 1.90763 -0.00009 -0.00010 -0.00005 -0.00015 1.90748 A19 2.01276 -0.00003 -0.00004 -0.00017 -0.00019 2.01256 A20 2.18124 0.00000 -0.00016 0.00019 0.00004 2.18128 A21 2.08917 0.00003 0.00018 -0.00002 0.00017 2.08934 A22 2.12716 -0.00010 0.00018 -0.00102 -0.00084 2.12632 A23 2.12696 0.00000 -0.00003 0.00011 0.00009 2.12705 A24 2.02905 0.00009 -0.00015 0.00092 0.00077 2.02981 D1 3.13685 0.00003 0.00036 -0.00060 -0.00025 3.13661 D2 -0.00960 0.00014 0.00526 -0.00195 0.00331 -0.00629 D3 -0.00018 -0.00003 -0.00023 -0.00101 -0.00124 -0.00142 D4 3.13655 0.00009 0.00467 -0.00236 0.00231 3.13886 D5 -2.02814 0.00001 -0.00265 0.00822 0.00557 -2.02257 D6 0.02794 -0.00008 -0.00269 0.00732 0.00463 0.03257 D7 2.15891 -0.00005 -0.00276 0.00728 0.00452 2.16342 D8 1.10879 0.00012 0.00205 0.00692 0.00898 1.11777 D9 -3.11832 0.00003 0.00202 0.00602 0.00804 -3.11028 D10 -0.98735 0.00006 0.00195 0.00598 0.00793 -0.97942 D11 1.01660 -0.00002 -0.00044 -0.00126 -0.00170 1.01490 D12 3.05791 0.00002 -0.00046 -0.00074 -0.00120 3.05672 D13 -1.11951 0.00002 -0.00037 -0.00028 -0.00065 -1.12015 D14 -1.08876 -0.00006 -0.00067 -0.00213 -0.00280 -1.09157 D15 0.95255 -0.00002 -0.00069 -0.00160 -0.00230 0.95025 D16 3.05831 -0.00002 -0.00060 -0.00115 -0.00175 3.05656 D17 -3.13105 -0.00001 -0.00046 -0.00159 -0.00205 -3.13310 D18 -1.08974 0.00003 -0.00049 -0.00106 -0.00155 -1.09129 D19 1.01603 0.00003 -0.00040 -0.00061 -0.00100 1.01502 D20 -0.97943 0.00003 0.00325 -0.00362 -0.00037 -0.97979 D21 2.16855 -0.00010 -0.00121 -0.00481 -0.00602 2.16253 D22 -3.11071 0.00003 0.00329 -0.00322 0.00007 -3.11064 D23 0.03726 -0.00010 -0.00117 -0.00442 -0.00558 0.03168 D24 1.11668 0.00013 0.00349 -0.00261 0.00088 1.11756 D25 -2.01853 0.00000 -0.00097 -0.00381 -0.00477 -2.02330 D26 3.13898 -0.00007 -0.00097 0.00079 -0.00019 3.13879 D27 -0.01027 0.00013 0.00127 0.00309 0.00436 -0.00591 D28 0.00403 -0.00020 -0.00561 -0.00046 -0.00607 -0.00204 D29 3.13797 0.00000 -0.00337 0.00184 -0.00153 3.13644 Item Value Threshold Converged? Maximum Force 0.001287 0.000450 NO RMS Force 0.000175 0.000300 YES Maximum Displacement 0.015983 0.001800 NO RMS Displacement 0.003448 0.001200 NO Predicted change in Energy=-4.580922D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.618640 2.170391 -1.305736 2 1 0 -3.457412 1.116789 -1.442316 3 1 0 -3.648005 2.766453 -2.197808 4 6 0 -3.767840 2.701014 -0.111374 5 1 0 -3.923049 3.762185 -0.014531 6 6 0 -3.742408 1.931873 1.185910 7 1 0 -4.715932 2.001784 1.664251 8 1 0 -3.550241 0.882078 0.990783 9 6 0 -2.674511 2.481199 2.167231 10 1 0 -2.871640 3.528797 2.369130 11 1 0 -2.765071 1.944984 3.108365 12 6 0 -1.274578 2.314318 1.631407 13 1 0 -0.997737 1.306347 1.372749 14 6 0 -0.407628 3.290560 1.469509 15 1 0 0.578798 3.113662 1.085365 16 1 0 -0.648603 4.309361 1.711776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074582 0.000000 3 H 1.073286 1.824413 0.000000 4 C 1.315417 2.092257 2.090896 0.000000 5 H 2.072120 3.041958 2.415332 1.076826 0.000000 6 C 2.506094 2.766434 3.486400 1.508367 2.196300 7 H 3.170694 3.466677 4.079299 2.130879 2.558512 8 H 2.634090 2.446156 3.705070 2.137902 3.073217 9 C 3.612407 3.937433 4.481364 2.536874 2.821323 10 H 3.988473 4.548410 4.694767 2.764290 2.615678 11 H 4.501519 4.676958 5.441494 3.455987 3.794156 12 C 3.760605 3.955580 4.527745 3.066460 3.437998 13 H 3.845776 3.743064 4.680247 3.438196 4.063637 14 C 4.389461 4.743964 4.921784 3.760025 3.844866 15 H 4.921952 5.164074 5.363361 4.527220 4.679421 16 H 4.743595 5.294358 5.163509 3.954782 3.741863 6 7 8 9 10 6 C 0.000000 7 H 1.086943 0.000000 8 H 1.084929 1.751038 0.000000 9 C 1.550856 2.156438 2.169820 0.000000 10 H 2.169888 2.496003 3.060304 1.084936 0.000000 11 H 2.156662 2.427869 2.496079 1.086950 1.751083 12 C 2.536714 3.455672 2.764118 1.508233 2.137710 13 H 2.821243 3.793887 2.615565 2.196144 3.073040 14 C 3.612094 4.501150 3.988230 2.506121 2.633901 15 H 4.481022 5.441097 4.694451 3.486325 3.704850 16 H 3.937082 4.676573 4.548143 2.766572 2.446077 11 12 13 14 15 11 H 0.000000 12 C 2.130582 0.000000 13 H 2.558063 1.076824 0.000000 14 C 3.170798 1.315623 2.072364 0.000000 15 H 4.079190 2.090960 2.415458 1.073264 0.000000 16 H 3.467013 2.092487 3.042192 1.074578 1.824445 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186608 -0.985767 -0.191379 2 1 0 2.331820 -0.916970 -1.253879 3 1 0 2.664873 -1.810597 0.301431 4 6 0 1.459832 -0.110049 0.468344 5 1 0 1.333637 -0.215011 1.532587 6 6 0 0.760561 1.074624 -0.150315 7 1 0 1.188516 1.991769 0.246101 8 1 0 0.918292 1.079203 -1.223708 9 6 0 -0.760826 1.074617 0.150578 10 1 0 -0.918650 1.078716 1.223966 11 1 0 -1.189049 1.991762 -0.245565 12 6 0 -1.460026 -0.109729 -0.468462 13 1 0 -1.334059 -0.214073 -1.532791 14 6 0 -2.186145 -0.986318 0.191239 15 1 0 -2.664435 -1.810848 -0.302000 16 1 0 -2.330968 -0.918221 1.253834 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7442732 2.1869811 1.7841081 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.7454675102 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "chk.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000927 0.000037 -0.000434 Ang= -0.12 deg. Keep R1 ints in memory in canonical form, NReq=4723107. 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. SCF Done: E(RHF) = -231.691666893 A.U. after 9 cycles NFock= 9 Conv=0.98D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000092709 -0.000125139 -0.000284480 2 1 -0.000013875 -0.000011926 -0.000001831 3 1 -0.000013127 -0.000001365 -0.000003195 4 6 -0.000114185 0.000118573 0.000317349 5 1 0.000014238 0.000005760 0.000009371 6 6 0.000043499 0.000007559 0.000017767 7 1 -0.000014799 0.000017413 -0.000018800 8 1 0.000000201 -0.000013318 -0.000004378 9 6 -0.000008603 0.000029965 -0.000024729 10 1 -0.000020937 0.000003650 0.000007490 11 1 -0.000023724 -0.000013506 -0.000008004 12 6 -0.000008438 -0.000035136 0.000011363 13 1 0.000018521 0.000001935 -0.000000312 14 6 0.000036401 0.000003934 -0.000021684 15 1 0.000019806 0.000011194 -0.000010130 16 1 -0.000007687 0.000000409 0.000014202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000317349 RMS 0.000071378 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000326156 RMS 0.000042601 Search for a local minimum. Step number 22 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 13 15 14 17 18 16 20 19 21 22 DE= -4.17D-06 DEPred=-4.58D-06 R= 9.11D-01 TightC=F SS= 1.41D+00 RLast= 2.21D-02 DXNew= 1.4142D-01 6.6282D-02 Trust test= 9.11D-01 RLast= 2.21D-02 DXMaxT set to 8.41D-02 ITU= 1 1 -1 0 -1 -1 1 -1 0 -1 -1 1 -1 -1 0 -1 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00215 0.00238 0.00331 0.02227 0.02376 Eigenvalues --- 0.03537 0.03632 0.04087 0.04357 0.05101 Eigenvalues --- 0.05174 0.05352 0.05379 0.09032 0.09260 Eigenvalues --- 0.12738 0.12826 0.15111 0.15593 0.15916 Eigenvalues --- 0.15950 0.16228 0.17926 0.20371 0.21313 Eigenvalues --- 0.22564 0.24217 0.27821 0.28945 0.30353 Eigenvalues --- 0.36903 0.37094 0.37193 0.37204 0.37213 Eigenvalues --- 0.37227 0.37233 0.37240 0.37257 0.37352 Eigenvalues --- 0.65474 0.71043 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 RFO step: Lambda=-1.69624676D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.91820 0.08180 Iteration 1 RMS(Cart)= 0.00037322 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000009 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03067 0.00001 0.00000 0.00002 0.00002 2.03068 R2 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R3 2.48578 0.00033 0.00018 0.00032 0.00050 2.48628 R4 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R5 2.85040 -0.00004 -0.00007 -0.00005 -0.00012 2.85028 R6 2.05403 0.00001 0.00000 0.00002 0.00002 2.05404 R7 2.05022 0.00001 0.00001 0.00002 0.00003 2.05024 R8 2.93069 -0.00002 -0.00002 0.00000 -0.00001 2.93068 R9 2.05023 0.00001 0.00000 0.00001 0.00001 2.05024 R10 2.05404 0.00000 0.00001 0.00000 0.00001 2.05405 R11 2.85015 0.00006 0.00002 0.00016 0.00018 2.85033 R12 2.03490 0.00000 0.00000 0.00000 0.00001 2.03491 R13 2.48617 0.00005 -0.00001 0.00010 0.00010 2.48626 R14 2.02817 0.00002 0.00002 0.00003 0.00005 2.02822 R15 2.03066 0.00001 0.00001 0.00001 0.00002 2.03068 A1 2.02972 0.00000 0.00001 0.00005 0.00006 2.02978 A2 2.12696 0.00000 0.00000 -0.00003 -0.00004 2.12693 A3 2.12650 0.00000 -0.00001 -0.00002 -0.00003 2.12647 A4 2.08924 0.00002 0.00003 0.00001 0.00005 2.08929 A5 2.18133 -0.00002 -0.00003 -0.00007 -0.00010 2.18123 A6 2.01262 0.00000 0.00000 0.00005 0.00006 2.01267 A7 1.90773 -0.00003 -0.00003 -0.00020 -0.00023 1.90750 A8 1.91953 0.00000 0.00005 -0.00003 0.00002 1.91955 A9 1.95541 0.00002 -0.00008 0.00015 0.00007 1.95549 A10 1.87552 0.00001 0.00005 -0.00001 0.00004 1.87556 A11 1.89177 0.00001 -0.00002 0.00005 0.00003 1.89180 A12 1.91195 0.00000 0.00002 0.00004 0.00005 1.91201 A13 1.91204 -0.00001 -0.00001 -0.00002 -0.00003 1.91200 A14 1.89206 -0.00003 -0.00009 -0.00023 -0.00032 1.89174 A15 1.95536 0.00003 -0.00001 0.00017 0.00017 1.95552 A16 1.87557 0.00001 0.00001 -0.00003 -0.00002 1.87555 A17 1.91942 0.00000 0.00008 0.00009 0.00016 1.91958 A18 1.90748 0.00000 0.00001 0.00002 0.00003 1.90751 A19 2.01256 0.00002 0.00002 0.00007 0.00008 2.01265 A20 2.18128 0.00000 0.00000 0.00005 0.00005 2.18133 A21 2.08934 -0.00002 -0.00001 -0.00012 -0.00013 2.08921 A22 2.12632 0.00003 0.00007 0.00005 0.00012 2.12644 A23 2.12705 -0.00002 -0.00001 -0.00006 -0.00007 2.12698 A24 2.02981 0.00000 -0.00006 0.00001 -0.00005 2.02976 D1 3.13661 0.00001 0.00002 0.00000 0.00002 3.13663 D2 -0.00629 0.00002 -0.00027 0.00089 0.00062 -0.00567 D3 -0.00142 -0.00002 0.00010 -0.00070 -0.00059 -0.00202 D4 3.13886 -0.00001 -0.00019 0.00019 0.00001 3.13887 D5 -2.02257 0.00000 -0.00046 -0.00017 -0.00062 -2.02319 D6 0.03257 -0.00001 -0.00038 -0.00032 -0.00069 0.03187 D7 2.16342 -0.00001 -0.00037 -0.00019 -0.00056 2.16287 D8 1.11777 0.00001 -0.00073 0.00069 -0.00005 1.11772 D9 -3.11028 0.00000 -0.00066 0.00054 -0.00012 -3.11040 D10 -0.97942 0.00001 -0.00065 0.00067 0.00002 -0.97940 D11 1.01490 0.00000 0.00014 0.00018 0.00032 1.01522 D12 3.05672 -0.00001 0.00010 -0.00001 0.00009 3.05681 D13 -1.12015 -0.00001 0.00005 -0.00003 0.00002 -1.12014 D14 -1.09157 0.00002 0.00023 0.00030 0.00053 -1.09103 D15 0.95025 0.00000 0.00019 0.00012 0.00031 0.95056 D16 3.05656 0.00000 0.00014 0.00009 0.00024 3.05680 D17 -3.13310 0.00001 0.00017 0.00027 0.00044 -3.13267 D18 -1.09129 -0.00001 0.00013 0.00008 0.00021 -1.09108 D19 1.01502 -0.00001 0.00008 0.00006 0.00014 1.01516 D20 -0.97979 0.00001 0.00003 0.00048 0.00051 -0.97929 D21 2.16253 0.00001 0.00049 -0.00013 0.00036 2.16289 D22 -3.11064 0.00000 -0.00001 0.00033 0.00032 -3.11032 D23 0.03168 0.00000 0.00046 -0.00029 0.00017 0.03185 D24 1.11756 -0.00001 -0.00007 0.00031 0.00023 1.11779 D25 -2.02330 -0.00001 0.00039 -0.00031 0.00008 -2.02322 D26 3.13879 0.00000 0.00002 0.00010 0.00012 3.13891 D27 -0.00591 0.00001 -0.00036 0.00070 0.00034 -0.00557 D28 -0.00204 0.00000 0.00050 -0.00053 -0.00004 -0.00208 D29 3.13644 0.00001 0.00012 0.00006 0.00018 3.13662 Item Value Threshold Converged? Maximum Force 0.000326 0.000450 YES RMS Force 0.000043 0.000300 YES Maximum Displacement 0.001575 0.001800 YES RMS Displacement 0.000373 0.001200 YES Predicted change in Energy=-1.411591D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0733 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3154 -DE/DX = 0.0003 ! ! R4 R(4,5) 1.0768 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0869 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0849 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5509 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0849 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0869 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5082 -DE/DX = 0.0001 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3156 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2943 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8659 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8394 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.7046 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.9809 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.3144 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.3049 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9809 -DE/DX = 0.0 ! ! A9 A(4,6,9) 112.037 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.4592 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3902 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.5467 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.5517 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.4071 -DE/DX = 0.0 ! ! A15 A(6,9,12) 112.0336 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.4622 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9745 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.2903 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.3114 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.978 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7105 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8292 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8707 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2998 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 179.7145 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3604 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.0816 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8436 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -115.8848 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 1.866 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 123.9551 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 64.0433 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -178.206 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -56.1169 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.1496 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) 175.1371 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -64.1801 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.5422 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 54.4453 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 175.1281 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -179.5137 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -62.5262 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 58.1566 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -56.138 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 123.9038 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -178.2266 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 1.8152 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 64.0314 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -115.9268 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 179.8396 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -0.3388 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.1169 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.7047 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -3.618640 2.170391 -1.305736 2 1 0 -3.457412 1.116789 -1.442316 3 1 0 -3.648005 2.766453 -2.197808 4 6 0 -3.767840 2.701014 -0.111374 5 1 0 -3.923049 3.762185 -0.014531 6 6 0 -3.742408 1.931873 1.185910 7 1 0 -4.715932 2.001784 1.664251 8 1 0 -3.550241 0.882078 0.990783 9 6 0 -2.674511 2.481199 2.167231 10 1 0 -2.871640 3.528797 2.369130 11 1 0 -2.765071 1.944984 3.108365 12 6 0 -1.274578 2.314318 1.631407 13 1 0 -0.997737 1.306347 1.372749 14 6 0 -0.407628 3.290560 1.469509 15 1 0 0.578798 3.113662 1.085365 16 1 0 -0.648603 4.309361 1.711776 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074582 0.000000 3 H 1.073286 1.824413 0.000000 4 C 1.315417 2.092257 2.090896 0.000000 5 H 2.072120 3.041958 2.415332 1.076826 0.000000 6 C 2.506094 2.766434 3.486400 1.508367 2.196300 7 H 3.170694 3.466677 4.079299 2.130879 2.558512 8 H 2.634090 2.446156 3.705070 2.137902 3.073217 9 C 3.612407 3.937433 4.481364 2.536874 2.821323 10 H 3.988473 4.548410 4.694767 2.764290 2.615678 11 H 4.501519 4.676958 5.441494 3.455987 3.794156 12 C 3.760605 3.955580 4.527745 3.066460 3.437998 13 H 3.845776 3.743064 4.680247 3.438196 4.063637 14 C 4.389461 4.743964 4.921784 3.760025 3.844866 15 H 4.921952 5.164074 5.363361 4.527220 4.679421 16 H 4.743595 5.294358 5.163509 3.954782 3.741863 6 7 8 9 10 6 C 0.000000 7 H 1.086943 0.000000 8 H 1.084929 1.751038 0.000000 9 C 1.550856 2.156438 2.169820 0.000000 10 H 2.169888 2.496003 3.060304 1.084936 0.000000 11 H 2.156662 2.427869 2.496079 1.086950 1.751083 12 C 2.536714 3.455672 2.764118 1.508233 2.137710 13 H 2.821243 3.793887 2.615565 2.196144 3.073040 14 C 3.612094 4.501150 3.988230 2.506121 2.633901 15 H 4.481022 5.441097 4.694451 3.486325 3.704850 16 H 3.937082 4.676573 4.548143 2.766572 2.446077 11 12 13 14 15 11 H 0.000000 12 C 2.130582 0.000000 13 H 2.558063 1.076824 0.000000 14 C 3.170798 1.315623 2.072364 0.000000 15 H 4.079190 2.090960 2.415458 1.073264 0.000000 16 H 3.467013 2.092487 3.042192 1.074578 1.824445 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186608 -0.985767 -0.191379 2 1 0 2.331820 -0.916970 -1.253879 3 1 0 2.664873 -1.810597 0.301431 4 6 0 1.459832 -0.110049 0.468344 5 1 0 1.333637 -0.215011 1.532587 6 6 0 0.760561 1.074624 -0.150315 7 1 0 1.188516 1.991769 0.246101 8 1 0 0.918292 1.079203 -1.223708 9 6 0 -0.760826 1.074617 0.150578 10 1 0 -0.918650 1.078716 1.223966 11 1 0 -1.189049 1.991762 -0.245565 12 6 0 -1.460026 -0.109729 -0.468462 13 1 0 -1.334059 -0.214073 -1.532791 14 6 0 -2.186145 -0.986318 0.191239 15 1 0 -2.664435 -1.810848 -0.302000 16 1 0 -2.330968 -0.918221 1.253834 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7442732 2.1869811 1.7841081 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16994 -11.16965 -11.16879 -11.16860 -11.15426 Alpha occ. eigenvalues -- -11.15423 -1.09909 -1.04822 -0.97734 -0.86487 Alpha occ. eigenvalues -- -0.75866 -0.75498 -0.64667 -0.63628 -0.60000 Alpha occ. eigenvalues -- -0.59900 -0.55354 -0.52382 -0.49999 -0.47372 Alpha occ. eigenvalues -- -0.46621 -0.36014 -0.35785 Alpha virt. eigenvalues -- 0.19007 0.19678 0.28444 0.28765 0.30652 Alpha virt. eigenvalues -- 0.32445 0.33119 0.35713 0.36481 0.37662 Alpha virt. eigenvalues -- 0.38336 0.38905 0.44016 0.50066 0.52804 Alpha virt. eigenvalues -- 0.59286 0.61883 0.84677 0.90487 0.93240 Alpha virt. eigenvalues -- 0.94761 0.94782 1.01700 1.02384 1.05188 Alpha virt. eigenvalues -- 1.08802 1.09197 1.12185 1.12284 1.14999 Alpha virt. eigenvalues -- 1.19763 1.23009 1.27928 1.30676 1.34605 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40330 1.40434 1.44117 Alpha virt. eigenvalues -- 1.46241 1.48688 1.62142 1.62820 1.65853 Alpha virt. eigenvalues -- 1.72964 1.76966 1.97852 2.18696 2.25569 Alpha virt. eigenvalues -- 2.49055 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187650 0.399995 0.396396 0.548999 -0.040230 -0.078350 2 H 0.399995 0.472001 -0.021818 -0.055083 0.002330 -0.001968 3 H 0.396396 -0.021818 0.467191 -0.051166 -0.002170 0.002632 4 C 0.548999 -0.055083 -0.051166 5.266674 0.398161 0.267137 5 H -0.040230 0.002330 -0.002170 0.398161 0.461043 -0.041257 6 C -0.078350 -0.001968 0.002632 0.267137 -0.041257 5.458558 7 H 0.000531 0.000080 -0.000064 -0.048779 -0.000153 0.387701 8 H 0.001959 0.002359 0.000056 -0.050537 0.002268 0.391210 9 C 0.000849 0.000001 -0.000071 -0.090296 -0.000406 0.248445 10 H 0.000081 0.000004 0.000001 -0.001261 0.001947 -0.041195 11 H -0.000049 0.000000 0.000001 0.003919 -0.000024 -0.044990 12 C 0.000694 0.000027 0.000006 0.001761 0.000186 -0.090341 13 H 0.000059 0.000028 0.000001 0.000186 0.000019 -0.000404 14 C -0.000064 0.000000 0.000004 0.000697 0.000060 0.000848 15 H 0.000004 0.000000 0.000000 0.000006 0.000001 -0.000071 16 H 0.000000 0.000000 0.000000 0.000027 0.000028 0.000001 7 8 9 10 11 12 1 C 0.000531 0.001959 0.000849 0.000081 -0.000049 0.000694 2 H 0.000080 0.002359 0.000001 0.000004 0.000000 0.000027 3 H -0.000064 0.000056 -0.000071 0.000001 0.000001 0.000006 4 C -0.048779 -0.050537 -0.090296 -0.001261 0.003919 0.001761 5 H -0.000153 0.002268 -0.000406 0.001947 -0.000024 0.000186 6 C 0.387701 0.391210 0.248445 -0.041195 -0.044990 -0.090341 7 H 0.503774 -0.023229 -0.045018 -0.001293 -0.001408 0.003923 8 H -0.023229 0.501035 -0.041203 0.002908 -0.001291 -0.001261 9 C -0.045018 -0.041203 5.458694 0.391220 0.387717 0.267036 10 H -0.001293 0.002908 0.391220 0.501033 -0.023224 -0.050555 11 H -0.001408 -0.001291 0.387717 -0.023224 0.503778 -0.048822 12 C 0.003923 -0.001261 0.267036 -0.050555 -0.048822 5.266813 13 H -0.000024 0.001948 -0.041282 0.002269 -0.000156 0.398157 14 C -0.000049 0.000081 -0.078357 0.001954 0.000535 0.549033 15 H 0.000001 0.000001 0.002632 0.000056 -0.000064 -0.051167 16 H 0.000000 0.000004 -0.001965 0.002359 0.000080 -0.055052 13 14 15 16 1 C 0.000059 -0.000064 0.000004 0.000000 2 H 0.000028 0.000000 0.000000 0.000000 3 H 0.000001 0.000004 0.000000 0.000000 4 C 0.000186 0.000697 0.000006 0.000027 5 H 0.000019 0.000060 0.000001 0.000028 6 C -0.000404 0.000848 -0.000071 0.000001 7 H -0.000024 -0.000049 0.000001 0.000000 8 H 0.001948 0.000081 0.000001 0.000004 9 C -0.041282 -0.078357 0.002632 -0.001965 10 H 0.002269 0.001954 0.000056 0.002359 11 H -0.000156 0.000535 -0.000064 0.000080 12 C 0.398157 0.549033 -0.051167 -0.055052 13 H 0.461037 -0.040199 -0.002167 0.002327 14 C -0.040199 5.187631 0.396381 0.399979 15 H -0.002167 0.396381 0.467209 -0.021817 16 H 0.002327 0.399979 -0.021817 0.471975 Mulliken charges: 1 1 C -0.418524 2 H 0.202044 3 H 0.209001 4 C -0.190446 5 H 0.218197 6 C -0.457955 7 H 0.224008 8 H 0.213693 9 C -0.457996 10 H 0.213695 11 H 0.224000 12 C -0.190437 13 H 0.218202 14 C -0.418533 15 H 0.208995 16 H 0.202054 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007478 4 C 0.027752 6 C -0.020254 9 C -0.020301 12 C 0.027764 14 C -0.007484 Electronic spatial extent (au): = 735.7488 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3802 Z= -0.0001 Tot= 0.3802 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7353 YY= -38.3896 ZZ= -36.3675 XY= -0.0008 XZ= -0.6172 YZ= -0.0018 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9046 YY= 0.4412 ZZ= 2.4633 XY= -0.0008 XZ= -0.6172 YZ= -0.0018 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0072 YYY= 1.2387 ZZZ= -0.0003 XYY= -0.0007 XXY= -8.2133 XXZ= -0.0047 XZZ= -0.0015 YZZ= -0.8697 YYZ= 0.0012 XYZ= -0.3071 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.0630 YYYY= -250.3103 ZZZZ= -92.9441 XXXY= -0.0121 XXXZ= -8.4213 YYYX= -0.0022 YYYZ= -0.0013 ZZZX= -3.2443 ZZZY= -0.0061 XXYY= -136.6480 XXZZ= -121.0031 YYZZ= -59.6731 XXYZ= -0.0015 YYXZ= 3.8675 ZZXY= 0.0029 N-N= 2.187454675102D+02 E-N=-9.757428790202D+02 KE= 2.312802915558D+02 1\1\GINC-CX1-29-9-3\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\21-Oct-2013\0\\# opt hf/3-21g geom=connectivity\\Optimisation 1 5 hexadiene\\0,1\C,-3.6 186401156,2.1703914899,-1.3057361073\H,-3.4574115372,1.1167893195,-1.4 423164185\H,-3.6480054883,2.766452967,-2.1978079483\C,-3.7678401424,2. 7010136477,-0.1113742847\H,-3.9230491318,3.7621853963,-0.0145314278\C, -3.7424080627,1.9318728028,1.1859099218\H,-4.7159317048,2.0017844198,1 .6642507069\H,-3.550241065,0.8820784772,0.9907834422\C,-2.6745107314,2 .481198662,2.1672310648\H,-2.8716403765,3.5287971396,2.3691300926\H,-2 .7650706947,1.9449835635,3.108364618\C,-1.2745781672,2.3143177423,1.63 14072394\H,-0.9977366759,1.3063466281,1.3727493859\C,-0.4076275697,3.2 905597887,1.4695094061\H,0.5787977933,3.1136615353,1.085365303\H,-0.64 86026402,4.3093612502,1.7117760359\\Version=ES64L-G09RevD.01\State=1-A \HF=-231.6916669\RMSD=9.812e-09\RMSF=7.138e-05\Dipole=-0.0867824,-0.03 80698,0.1157131\Quadrupole=-1.1845735,1.76644,-0.5818664,-0.4371415,-1 .2768459,0.1436088\PG=C01 [X(C6H10)]\\@ SOME PHYSICISTS WOULD PREFER TO COME BACK TO THE IDEA OF AN OBJECTIVE REAL WORLD WHOSE SMALLEST PARTS EXIST OBJECTIVELY IN THE SAME SENSE AS STONES OR TREES EXIST INDEPENDENTLY OF WHETHER WE OBSERVE THEM. THIS, HOWEVER, IS IMPOSSIBLE. -- WERNER HEISENBERG Job cpu time: 0 days 0 hours 2 minutes 28.3 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 21 15:00:31 2013.