Entering Gaussian System, Link 0=g03 Initial command: /apps/gaussian/g09_d01/g09/l1.exe "/home/scan-user-1/run/90197/Gau-9247.inp" -scrdir="/home/scan-user-1/run/90197/" Entering Link 1 = /apps/gaussian/g09_d01/g09/l1.exe PID= 9248. 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 13-Mar-2014 ****************************************** %nprocshared=8 Will use up to 8 processors via shared memory. %mem=13000MB %NoSave %Chk=chk.chk %rwf=/tmp/pbs.6687444.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; -------------------------- OPt_3-21G_3Gauchehexadiene -------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.62903 4.54968 1.84366 C -1.21824 3.30078 1.51493 H -0.93225 5.36166 1.83506 H -2.65015 4.72377 2.11183 H -1.91503 2.48879 1.52354 C 0.2514 3.05022 1.12897 C 0.64912 1.6164 1.52595 H 0.87888 3.74922 1.64139 H 0.36871 3.17336 0.07258 H 0.53181 1.49327 2.58235 H 1.67023 1.44232 1.25779 C -0.25399 0.61037 0.78846 C -1.41601 0.20193 1.35365 H 0.03602 0.23385 -0.1702 H -2.04349 -0.49707 0.84123 H -1.70601 0.57845 2.31231 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3552 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(2,5) 1.07 estimate D2E/DX2 ! ! R5 R(2,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.54 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.07 estimate D2E/DX2 ! ! R9 R(7,10) 1.07 estimate D2E/DX2 ! ! R10 R(7,11) 1.07 estimate D2E/DX2 ! ! R11 R(7,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,2,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,2,6) 120.0 estimate D2E/DX2 ! ! A7 A(2,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(2,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(2,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 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(6,7,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,7,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,7,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,7,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,7,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,7,12) 109.4712 estimate D2E/DX2 ! ! A19 A(7,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(7,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 179.9999 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -0.0001 estimate D2E/DX2 ! ! D3 D(4,1,2,5) -0.0001 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 179.9999 estimate D2E/DX2 ! ! D5 D(1,2,6,7) 150.0 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(1,2,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,2,6,7) -30.0 estimate D2E/DX2 ! ! D9 D(5,2,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(5,2,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(2,6,7,10) -60.0 estimate D2E/DX2 ! ! D12 D(2,6,7,11) 180.0 estimate D2E/DX2 ! ! D13 D(2,6,7,12) 60.0 estimate D2E/DX2 ! ! D14 D(8,6,7,10) 60.0 estimate D2E/DX2 ! ! D15 D(8,6,7,11) -60.0 estimate D2E/DX2 ! ! D16 D(8,6,7,12) 180.0 estimate D2E/DX2 ! ! D17 D(9,6,7,10) -180.0 estimate D2E/DX2 ! ! D18 D(9,6,7,11) 60.0 estimate D2E/DX2 ! ! D19 D(9,6,7,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,7,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,7,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(10,7,12,13) 30.0 estimate D2E/DX2 ! ! D23 D(10,7,12,14) -150.0 estimate D2E/DX2 ! ! D24 D(11,7,12,13) 150.0 estimate D2E/DX2 ! ! D25 D(11,7,12,14) -30.0 estimate D2E/DX2 ! ! D26 D(7,12,13,15) 179.9998 estimate D2E/DX2 ! ! D27 D(7,12,13,16) -0.0001 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.0002 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.9999 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629028 4.549679 1.843665 2 6 0 -1.218244 3.300778 1.514929 3 1 0 -0.932246 5.361664 1.835057 4 1 0 -2.650147 4.723767 2.111827 5 1 0 -1.915026 2.488792 1.523538 6 6 0 0.251403 3.050223 1.128974 7 6 0 0.649116 1.616405 1.525950 8 1 0 0.878882 3.749223 1.641388 9 1 0 0.368708 3.173360 0.072576 10 1 0 0.531811 1.493268 2.582348 11 1 0 1.670234 1.442318 1.257787 12 6 0 -0.253985 0.610367 0.788457 13 6 0 -1.416012 0.201932 1.353649 14 1 0 0.036015 0.233846 -0.170204 15 1 0 -2.043493 -0.497066 0.841234 16 1 0 -1.706012 0.578451 2.312312 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.355200 0.000000 3 H 1.070000 2.105120 0.000000 4 H 1.070000 2.105120 1.853294 0.000000 5 H 2.105120 1.070000 3.052261 2.425200 0.000000 6 C 2.509019 1.540000 2.691159 3.490808 2.272510 7 C 3.727598 2.514809 4.077159 4.569911 2.708485 8 H 2.640315 2.148263 2.432624 3.691219 3.067328 9 H 3.003658 2.148263 3.096368 3.959266 2.790944 10 H 3.815302 2.732978 4.203142 4.558768 2.845902 11 H 4.569911 3.444314 4.739981 5.492084 3.744306 12 C 4.303765 2.948875 4.912254 4.940947 2.613022 13 C 4.380456 3.109335 5.204673 4.748148 2.346829 14 H 5.045241 3.717379 5.590449 5.708110 3.429302 15 H 5.162005 3.944429 6.045435 5.407359 3.065517 16 H 3.999527 2.878333 4.868842 4.256199 2.077319 6 7 8 9 10 6 C 0.000000 7 C 1.540000 0.000000 8 H 1.070000 2.148263 0.000000 9 H 1.070000 2.148263 1.747303 0.000000 10 H 2.148263 1.070000 2.468846 3.024610 0.000000 11 H 2.148263 1.070000 2.468846 2.468846 1.747303 12 C 2.514809 1.540000 3.444314 2.732978 2.148263 13 C 3.308098 2.509019 4.234691 3.695370 2.640315 14 H 3.109057 2.272510 4.043534 2.968226 3.067328 15 H 4.234690 3.490808 5.216464 4.458876 3.691219 16 H 3.367702 2.691159 4.145553 4.006798 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 C 3.327561 1.355200 0.000000 14 H 2.483995 1.070000 2.105120 0.000000 15 H 4.210285 2.105120 1.070000 2.425200 0.000000 16 H 3.641061 2.105120 1.070000 3.052261 1.853294 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 -2.510009 -0.597307 0.023553 2 6 0 -1.172265 -0.407918 -0.081993 3 1 0 -3.171476 0.243725 0.018250 4 1 0 -2.904760 -1.587870 0.112190 5 1 0 -0.510798 -1.248949 -0.076688 6 6 0 -0.604119 1.017752 -0.209565 7 6 0 0.801395 1.068275 0.417792 8 1 0 -1.247009 1.704808 0.299893 9 1 0 -0.543037 1.286156 -1.243552 10 1 0 0.740313 0.799872 1.451779 11 1 0 1.196146 2.058838 0.329154 12 6 0 1.726676 0.079429 -0.315446 13 6 0 1.827623 -1.201293 0.115979 14 1 0 2.289863 0.403569 -1.165537 15 1 0 2.470511 -1.888349 -0.393480 16 1 0 1.264439 -1.525432 0.966071 --------------------------------------------------------------------- Rotational constants (GHZ): 6.3169755 2.2334483 1.7705371 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 219.9050713612 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= 1.01D-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=4723352. 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) = -231.676752136 A.U. after 12 cycles NFock= 12 Conv=0.55D-08 -V/T= 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17997 -11.16885 -11.16657 -11.16528 -11.16264 Alpha occ. eigenvalues -- -11.15392 -1.09756 -1.03453 -0.97231 -0.85997 Alpha occ. eigenvalues -- -0.76128 -0.75865 -0.64856 -0.63878 -0.60286 Alpha occ. eigenvalues -- -0.58365 -0.55258 -0.52652 -0.51251 -0.47251 Alpha occ. eigenvalues -- -0.46198 -0.35871 -0.34363 Alpha virt. eigenvalues -- 0.16801 0.18578 0.28937 0.30337 0.31132 Alpha virt. eigenvalues -- 0.31679 0.33853 0.36073 0.36498 0.38008 Alpha virt. eigenvalues -- 0.38647 0.41196 0.44500 0.48490 0.52576 Alpha virt. eigenvalues -- 0.56277 0.57270 0.85692 0.91536 0.94110 Alpha virt. eigenvalues -- 0.96642 0.98981 1.01443 1.02254 1.05358 Alpha virt. eigenvalues -- 1.06843 1.09116 1.10420 1.12192 1.14090 Alpha virt. eigenvalues -- 1.19080 1.21981 1.28625 1.31965 1.34859 Alpha virt. eigenvalues -- 1.35948 1.38327 1.40005 1.41789 1.44050 Alpha virt. eigenvalues -- 1.45901 1.47543 1.63423 1.67467 1.68899 Alpha virt. eigenvalues -- 1.74220 1.81891 2.00629 2.09464 2.27816 Alpha virt. eigenvalues -- 2.54950 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.218814 0.533945 0.400058 0.395432 -0.037175 -0.084854 2 C 0.533945 5.327861 -0.054636 -0.051971 0.391795 0.278474 3 H 0.400058 -0.054636 0.469008 -0.019343 0.001835 -0.001427 4 H 0.395432 -0.051971 -0.019343 0.467298 -0.000871 0.002626 5 H -0.037175 0.391795 0.001835 -0.000871 0.421471 -0.031979 6 C -0.084854 0.278474 -0.001427 0.002626 -0.031979 5.454203 7 C 0.002572 -0.086644 0.000010 -0.000077 -0.002845 0.238590 8 H 0.000227 -0.045841 0.001543 0.000056 0.001719 0.391913 9 H -0.001183 -0.047190 0.000259 -0.000061 0.001069 0.383575 10 H 0.000224 -0.000737 0.000006 -0.000003 0.000623 -0.044586 11 H -0.000046 0.003946 -0.000001 0.000001 0.000022 -0.042348 12 C 0.000353 -0.010218 -0.000008 0.000003 0.001800 -0.098249 13 C 0.000239 -0.008251 -0.000004 0.000009 -0.000667 0.001246 14 H -0.000001 0.000035 0.000000 0.000000 0.000092 0.001051 15 H -0.000001 0.000148 0.000000 0.000000 0.000296 -0.000066 16 H 0.000071 -0.000752 -0.000001 0.000000 -0.001373 0.000337 7 8 9 10 11 12 1 C 0.002572 0.000227 -0.001183 0.000224 -0.000046 0.000353 2 C -0.086644 -0.045841 -0.047190 -0.000737 0.003946 -0.010218 3 H 0.000010 0.001543 0.000259 0.000006 -0.000001 -0.000008 4 H -0.000077 0.000056 -0.000061 -0.000003 0.000001 0.000003 5 H -0.002845 0.001719 0.001069 0.000623 0.000022 0.001800 6 C 0.238590 0.391913 0.383575 -0.044586 -0.042348 -0.098249 7 C 5.452833 -0.039045 -0.045897 0.392583 0.389766 0.282186 8 H -0.039045 0.484523 -0.021920 -0.001289 -0.001685 0.004044 9 H -0.045897 -0.021920 0.498790 0.003191 -0.001221 -0.001067 10 H 0.392583 -0.001289 0.003191 0.481330 -0.021227 -0.045882 11 H 0.389766 -0.001685 -0.001221 -0.021227 0.491407 -0.041960 12 C 0.282186 0.004044 -0.001067 -0.045882 -0.041960 5.314398 13 C -0.090268 -0.000082 0.000365 -0.000395 0.002704 0.520198 14 H -0.029946 -0.000031 0.000496 0.001593 -0.001477 0.400334 15 H 0.002470 0.000001 0.000001 0.000054 -0.000055 -0.049547 16 H -0.001637 -0.000012 0.000022 0.001537 0.000026 -0.054743 13 14 15 16 1 C 0.000239 -0.000001 -0.000001 0.000071 2 C -0.008251 0.000035 0.000148 -0.000752 3 H -0.000004 0.000000 0.000000 -0.000001 4 H 0.000009 0.000000 0.000000 0.000000 5 H -0.000667 0.000092 0.000296 -0.001373 6 C 0.001246 0.001051 -0.000066 0.000337 7 C -0.090268 -0.029946 0.002470 -0.001637 8 H -0.000082 -0.000031 0.000001 -0.000012 9 H 0.000365 0.000496 0.000001 0.000022 10 H -0.000395 0.001593 0.000054 0.001537 11 H 0.002704 -0.001477 -0.000055 0.000026 12 C 0.520198 0.400334 -0.049547 -0.054743 13 C 5.248869 -0.039669 0.394429 0.402259 14 H -0.039669 0.440352 -0.001310 0.001916 15 H 0.394429 -0.001310 0.458660 -0.018301 16 H 0.402259 0.001916 -0.018301 0.461584 Mulliken charges: 1 1 C -0.428676 2 C -0.229963 3 H 0.202700 4 H 0.206900 5 H 0.254186 6 C -0.448507 7 C -0.464651 8 H 0.225879 9 H 0.230769 10 H 0.232980 11 H 0.222150 12 C -0.221642 13 C -0.430982 14 H 0.226565 15 H 0.213220 16 H 0.209068 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019075 2 C 0.024224 6 C 0.008142 7 C -0.009521 12 C 0.004923 13 C -0.008693 Electronic spatial extent (au): = 724.0783 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.3057 Y= 0.4038 Z= -0.0850 Tot= 0.5136 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.9502 YY= -36.5379 ZZ= -40.3700 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9975 YY= 2.4148 ZZ= -1.4172 XY= -0.6689 XZ= -1.9126 YZ= -0.7782 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.9330 YYY= -1.5795 ZZZ= 0.0892 XYY= 0.4086 XXY= 0.0834 XXZ= -4.8926 XZZ= 4.5896 YZZ= 1.9596 YYZ= 0.6946 XYZ= 0.1930 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -671.6556 YYYY= -243.9575 ZZZZ= -76.1417 XXXY= -4.2376 XXXZ= -20.3990 YYYX= 0.1446 YYYZ= -0.5039 ZZZX= -2.3961 ZZZY= -2.7011 XXYY= -140.2711 XXZZ= -132.6801 YYZZ= -55.9153 XXYZ= 1.0639 YYXZ= -3.4510 ZZXY= -2.0969 N-N= 2.199050713612D+02 E-N=-9.779556021469D+02 KE= 2.311595870132D+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 0.011035812 -0.051346295 -0.011315191 2 6 0.001574370 0.061967917 0.010691591 3 1 -0.002352946 0.005280916 0.001766951 4 1 -0.001105719 0.005487226 0.000971398 5 1 0.003778932 0.003350665 -0.003907367 6 6 -0.026086238 -0.013082212 0.009974492 7 6 -0.011780795 -0.010458706 -0.022771544 8 1 0.004916413 0.008183830 0.002481797 9 1 0.002206730 0.001527600 -0.010642246 10 1 0.000221870 -0.001606254 0.008719043 11 1 0.010722643 -0.002291450 0.000133833 12 6 -0.033055051 -0.008706215 0.039914774 13 6 0.045336181 0.006104769 -0.028324824 14 1 0.002909794 0.001948211 -0.002782427 15 1 -0.005153938 -0.000673367 0.002524210 16 1 -0.003168058 -0.005686633 0.002565508 ------------------------------------------------------------------- Cartesian Forces: Max 0.061967917 RMS 0.017586738 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.041772593 RMS 0.011908183 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 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.59499912D-02 EMin= 2.36824073D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.941 Iteration 1 RMS(Cart)= 0.29347134 RMS(Int)= 0.01409448 Iteration 2 RMS(Cart)= 0.02373158 RMS(Int)= 0.00121266 Iteration 3 RMS(Cart)= 0.00015804 RMS(Int)= 0.00120646 Iteration 4 RMS(Cart)= 0.00000014 RMS(Int)= 0.00120646 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04177 0.00000 -0.06837 -0.06837 2.49259 R2 2.02201 0.00246 0.00000 0.00568 0.00568 2.02768 R3 2.02201 0.00219 0.00000 0.00505 0.00505 2.02706 R4 2.02201 -0.00503 0.00000 -0.01161 -0.01161 2.01040 R5 2.91018 -0.00876 0.00000 -0.02569 -0.02569 2.88449 R6 2.91018 0.02145 0.00000 0.06288 0.06288 2.97306 R7 2.02201 0.00942 0.00000 0.02172 0.02172 2.04373 R8 2.02201 0.01092 0.00000 0.02519 0.02519 2.04720 R9 2.02201 0.00877 0.00000 0.02022 0.02022 2.04223 R10 2.02201 0.01057 0.00000 0.02438 0.02438 2.04639 R11 2.91018 -0.00610 0.00000 -0.01789 -0.01789 2.89229 R12 2.56096 -0.04135 0.00000 -0.06768 -0.06768 2.49328 R13 2.02201 0.00260 0.00000 0.00599 0.00599 2.02799 R14 2.02201 0.00225 0.00000 0.00520 0.00520 2.02720 R15 2.02201 0.00116 0.00000 0.00267 0.00267 2.02467 A1 2.09440 0.00391 0.00000 0.01879 0.01879 2.11318 A2 2.09440 0.00334 0.00000 0.01603 0.01603 2.11042 A3 2.09440 -0.00725 0.00000 -0.03481 -0.03481 2.05958 A4 2.09440 -0.00384 0.00000 -0.01212 -0.01218 2.08222 A5 2.09440 0.01124 0.00000 0.04133 0.04127 2.13567 A6 2.09440 -0.00740 0.00000 -0.02921 -0.02926 2.06514 A7 1.91063 0.03918 0.00000 0.15492 0.15423 2.06486 A8 1.91063 -0.01453 0.00000 -0.06327 -0.06269 1.84795 A9 1.91063 -0.00918 0.00000 -0.01340 -0.01628 1.89435 A10 1.91063 -0.00983 0.00000 -0.03710 -0.03557 1.87506 A11 1.91063 -0.00979 0.00000 -0.02105 -0.02386 1.88678 A12 1.91063 0.00415 0.00000 -0.02011 -0.02219 1.88844 A13 1.91063 -0.00361 0.00000 0.01693 0.01315 1.92379 A14 1.91063 -0.01235 0.00000 -0.06484 -0.06262 1.84801 A15 1.91063 0.03171 0.00000 0.12629 0.12478 2.03542 A16 1.91063 0.00290 0.00000 -0.02096 -0.02179 1.88885 A17 1.91063 -0.00793 0.00000 -0.00290 -0.00796 1.90267 A18 1.91063 -0.01072 0.00000 -0.05451 -0.05208 1.85855 A19 2.09440 0.02311 0.00000 0.08500 0.08462 2.17902 A20 2.09440 -0.01499 0.00000 -0.05901 -0.05937 2.03502 A21 2.09440 -0.00812 0.00000 -0.02598 -0.02637 2.06802 A22 2.09440 0.00325 0.00000 0.01561 0.01538 2.10978 A23 2.09440 0.00412 0.00000 0.01980 0.01958 2.11398 A24 2.09440 -0.00737 0.00000 -0.03541 -0.03564 2.05876 D1 3.14159 0.00031 0.00000 0.00689 0.00694 -3.13465 D2 0.00000 -0.00070 0.00000 -0.01280 -0.01285 -0.01286 D3 0.00000 0.00024 0.00000 0.00592 0.00597 0.00597 D4 3.14159 -0.00076 0.00000 -0.01377 -0.01382 3.12777 D5 2.61799 -0.00197 0.00000 -0.04042 -0.04176 2.57623 D6 0.52360 -0.00503 0.00000 -0.05111 -0.04987 0.47372 D7 -1.57080 0.00441 0.00000 0.02047 0.02047 -1.55032 D8 -0.52360 -0.00297 0.00000 -0.06010 -0.06137 -0.58497 D9 -2.61799 -0.00603 0.00000 -0.07079 -0.06949 -2.68748 D10 1.57080 0.00340 0.00000 0.00079 0.00086 1.57166 D11 -1.04720 -0.00082 0.00000 0.01562 0.01501 -1.03218 D12 3.14159 0.00540 0.00000 0.07064 0.07037 -3.07123 D13 1.04720 0.00667 0.00000 0.09977 0.10164 1.14884 D14 1.04720 -0.00064 0.00000 0.01028 0.00911 1.05631 D15 -1.04720 0.00558 0.00000 0.06530 0.06446 -0.98273 D16 3.14159 0.00685 0.00000 0.09443 0.09574 -3.04585 D17 3.14159 -0.00757 0.00000 -0.04995 -0.05098 3.09061 D18 1.04720 -0.00135 0.00000 0.00506 0.00437 1.05156 D19 -1.04720 -0.00008 0.00000 0.03420 0.03564 -1.01155 D20 -1.57080 -0.00984 0.00000 -0.17756 -0.17822 -1.74902 D21 1.57080 -0.00718 0.00000 -0.12534 -0.12637 1.44443 D22 0.52360 0.00029 0.00000 -0.08127 -0.08095 0.44265 D23 -2.61799 0.00296 0.00000 -0.02904 -0.02910 -2.64709 D24 2.61799 -0.00758 0.00000 -0.14210 -0.14120 2.47679 D25 -0.52360 -0.00491 0.00000 -0.08987 -0.08935 -0.61294 D26 3.14159 0.00059 0.00000 0.01491 0.01517 -3.12643 D27 0.00000 -0.00209 0.00000 -0.02528 -0.02501 -0.02502 D28 0.00000 -0.00208 0.00000 -0.03732 -0.03759 -0.03759 D29 3.14159 -0.00476 0.00000 -0.07751 -0.07777 3.06382 Item Value Threshold Converged? Maximum Force 0.041773 0.000450 NO RMS Force 0.011908 0.000300 NO Maximum Displacement 1.101162 0.001800 NO RMS Displacement 0.287944 0.001200 NO Predicted change in Energy=-2.205111D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.523893 4.829193 1.848807 2 6 0 -1.284784 3.573189 1.524611 3 1 0 -0.733908 5.554904 1.873342 4 1 0 -2.515547 5.155629 2.095162 5 1 0 -2.090309 2.878599 1.503099 6 6 0 0.109578 3.076903 1.151295 7 6 0 0.499382 1.598494 1.522173 8 1 0 0.803077 3.732268 1.660396 9 1 0 0.245896 3.203356 0.084039 10 1 0 0.424677 1.449070 2.589884 11 1 0 1.537669 1.485130 1.236193 12 6 0 -0.271870 0.486121 0.807800 13 6 0 -1.277124 -0.189906 1.330519 14 1 0 0.071413 0.216625 -0.172617 15 1 0 -1.764561 -0.968310 0.776185 16 1 0 -1.607720 -0.004259 2.332598 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319023 0.000000 3 H 1.073003 2.086210 0.000000 4 H 1.072674 2.084328 1.839257 0.000000 5 H 2.060378 1.063856 3.023163 2.390864 0.000000 6 C 2.495049 1.526404 2.715384 3.478975 2.236648 7 C 3.825930 2.661330 4.159027 4.698013 2.888863 8 H 2.579444 2.098311 2.393674 3.637066 3.020790 9 H 2.981594 2.134246 3.113101 3.934661 2.752644 10 H 3.971316 2.927276 4.325925 4.756916 3.090276 11 H 4.575064 3.522700 4.704156 5.535246 3.895538 12 C 4.638268 3.327131 5.200137 5.338136 3.084495 13 C 5.051819 3.768106 5.795912 5.540137 3.179116 14 H 5.282702 3.998297 5.773363 6.019049 3.816697 15 H 5.900803 4.627693 6.694649 6.309224 3.928514 16 H 4.858326 3.681748 5.646128 5.244518 3.038392 6 7 8 9 10 6 C 0.000000 7 C 1.573274 0.000000 8 H 1.081493 2.159705 0.000000 9 H 1.083332 2.169808 1.753596 0.000000 10 H 2.195146 1.080701 2.494018 3.064105 0.000000 11 H 2.140186 1.082901 2.401916 2.438942 1.752863 12 C 2.641145 1.530534 3.524188 2.859244 2.142025 13 C 3.553464 2.528059 4.451910 3.922694 2.677381 14 H 3.152046 2.228236 4.031751 3.002812 3.045510 15 H 4.474020 3.502916 5.428630 4.682286 3.731754 16 H 3.719967 2.768661 4.497269 4.333671 2.511772 11 12 13 14 15 11 H 0.000000 12 C 2.110917 0.000000 13 C 3.276843 1.319387 0.000000 14 H 2.396613 1.073168 2.059912 0.000000 15 H 4.139528 2.084345 1.072750 2.382247 0.000000 16 H 3.648815 2.085660 1.071411 3.023968 1.837502 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 -2.731284 -0.559726 0.041937 2 6 0 -1.423135 -0.473072 -0.103183 3 1 0 -3.339374 0.320844 0.120424 4 1 0 -3.219121 -1.514119 0.084115 5 1 0 -0.848124 -1.364433 -0.184583 6 6 0 -0.697090 0.867109 -0.184930 7 6 0 0.760260 0.962992 0.399988 8 1 0 -1.311873 1.570443 0.360039 9 1 0 -0.664773 1.178635 -1.222000 10 1 0 0.758858 0.708001 1.450174 11 1 0 1.050311 2.001915 0.304151 12 6 0 1.839813 0.143276 -0.310761 13 6 0 2.299001 -1.021213 0.106245 14 1 0 2.278056 0.582508 -1.186380 15 1 0 3.068607 -1.535689 -0.435801 16 1 0 1.942045 -1.464301 1.014087 --------------------------------------------------------------------- Rotational constants (GHZ): 7.5132891 1.7685480 1.5204082 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 214.3920789172 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= 9.60D-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= 0.999703 -0.007462 -0.005022 -0.022636 Ang= -2.79 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=4722791. 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) = -231.685713839 A.U. after 13 cycles NFock= 13 Conv=0.81D-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 -0.000018734 -0.007460090 -0.000614486 2 6 0.008998618 -0.000187324 0.001832141 3 1 -0.001062695 0.002928299 0.001578678 4 1 0.000609513 0.002810055 -0.000275583 5 1 -0.004476142 -0.008021545 -0.001927840 6 6 -0.005579562 -0.005155072 0.001342892 7 6 -0.006856114 -0.001352268 -0.005868161 8 1 0.005841718 -0.000231489 -0.002765632 9 1 0.001048470 -0.000382303 -0.002075626 10 1 -0.000649656 0.002288586 0.002331706 11 1 0.003204732 0.000877039 0.003650219 12 6 -0.002668263 0.007569528 0.005180450 13 6 0.007330145 0.002673355 -0.001822601 14 1 -0.000065559 0.004422818 -0.003773433 15 1 -0.001637874 -0.000723303 0.002009252 16 1 -0.004018596 -0.000056285 0.001198024 ------------------------------------------------------------------- Cartesian Forces: Max 0.008998618 RMS 0.003787992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.020590612 RMS 0.005095259 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= -8.96D-03 DEPred=-2.21D-02 R= 4.06D-01 Trust test= 4.06D-01 RLast= 4.75D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00269 0.01227 0.01264 Eigenvalues --- 0.02680 0.02681 0.02684 0.02717 0.03449 Eigenvalues --- 0.03875 0.05268 0.05420 0.09812 0.10101 Eigenvalues --- 0.13180 0.13343 0.15289 0.15990 0.16000 Eigenvalues --- 0.16000 0.16000 0.16010 0.21119 0.22005 Eigenvalues --- 0.22108 0.26535 0.27987 0.28519 0.35182 Eigenvalues --- 0.36412 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39764 Eigenvalues --- 0.51562 0.53931 RFO step: Lambda=-4.21388736D-03 EMin= 2.36496660D-03 Quartic linear search produced a step of -0.30547. Iteration 1 RMS(Cart)= 0.16589748 RMS(Int)= 0.00508571 Iteration 2 RMS(Cart)= 0.00880258 RMS(Int)= 0.00032906 Iteration 3 RMS(Cart)= 0.00002683 RMS(Int)= 0.00032848 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032848 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49259 -0.00138 0.02088 -0.03699 -0.01611 2.47649 R2 2.02768 0.00123 -0.00173 0.00516 0.00342 2.03110 R3 2.02706 0.00023 -0.00154 0.00297 0.00143 2.02849 R4 2.01040 0.00867 0.00355 0.01027 0.01382 2.02421 R5 2.88449 -0.00678 0.00785 -0.02908 -0.02124 2.86325 R6 2.97306 -0.01540 -0.01921 -0.00626 -0.02547 2.94759 R7 2.04373 0.00230 -0.00663 0.01523 0.00859 2.05232 R8 2.04720 0.00213 -0.00770 0.01666 0.00896 2.05616 R9 2.04223 0.00203 -0.00618 0.01397 0.00779 2.05002 R10 2.04639 0.00202 -0.00745 0.01604 0.00859 2.05498 R11 2.89229 -0.01086 0.00546 -0.03510 -0.02964 2.86265 R12 2.49328 -0.00170 0.02067 -0.03704 -0.01636 2.47692 R13 2.02799 0.00232 -0.00183 0.00732 0.00550 2.03349 R14 2.02720 0.00023 -0.00159 0.00305 0.00146 2.02866 R15 2.02467 0.00235 -0.00081 0.00572 0.00490 2.02957 A1 2.11318 0.00244 -0.00574 0.01898 0.01324 2.12643 A2 2.11042 0.00159 -0.00490 0.01412 0.00923 2.11965 A3 2.05958 -0.00403 0.01063 -0.03311 -0.02247 2.03711 A4 2.08222 0.00132 0.00372 0.00220 0.00593 2.08815 A5 2.13567 0.00446 -0.01261 0.03373 0.02114 2.15681 A6 2.06514 -0.00578 0.00894 -0.03594 -0.02699 2.03815 A7 2.06486 -0.02059 -0.04711 0.00533 -0.04174 2.02312 A8 1.84795 0.01043 0.01915 0.02570 0.04483 1.89278 A9 1.89435 0.00599 0.00497 -0.00553 -0.00043 1.89392 A10 1.87506 0.00284 0.01087 -0.00633 0.00461 1.87967 A11 1.88678 0.00559 0.00729 -0.01281 -0.00515 1.88162 A12 1.88844 -0.00351 0.00678 -0.00670 0.00055 1.88899 A13 1.92379 0.00299 -0.00402 -0.01137 -0.01480 1.90899 A14 1.84801 0.00414 0.01913 -0.00429 0.01466 1.86267 A15 2.03542 -0.01735 -0.03812 0.00090 -0.03709 1.99833 A16 1.88885 -0.00287 0.00665 -0.00396 0.00290 1.89175 A17 1.90267 0.00646 0.00243 -0.00242 0.00060 1.90327 A18 1.85855 0.00731 0.01591 0.02201 0.03742 1.89597 A19 2.17902 -0.00192 -0.02585 0.03547 0.00854 2.18756 A20 2.03502 -0.00189 0.01814 -0.03613 -0.01906 2.01597 A21 2.06802 0.00387 0.00806 0.00400 0.01095 2.07898 A22 2.10978 0.00178 -0.00470 0.01507 0.01010 2.11988 A23 2.11398 0.00192 -0.00598 0.01757 0.01132 2.12529 A24 2.05876 -0.00364 0.01089 -0.03139 -0.02078 2.03798 D1 -3.13465 -0.00052 -0.00212 -0.01388 -0.01605 3.13249 D2 -0.01286 -0.00071 0.00393 -0.01448 -0.01050 -0.02336 D3 0.00597 -0.00058 -0.00183 -0.01519 -0.01706 -0.01109 D4 3.12777 -0.00076 0.00422 -0.01579 -0.01152 3.11625 D5 2.57623 -0.00024 0.01276 -0.02009 -0.00718 2.56905 D6 0.47372 0.00110 0.01523 -0.03563 -0.02043 0.45329 D7 -1.55032 -0.00304 -0.00625 -0.03835 -0.04462 -1.59494 D8 -0.58497 -0.00034 0.01875 -0.02028 -0.00144 -0.58641 D9 -2.68748 0.00100 0.02123 -0.03581 -0.01470 -2.70218 D10 1.57166 -0.00314 -0.00026 -0.03854 -0.03888 1.53278 D11 -1.03218 -0.00078 -0.00459 -0.08860 -0.09312 -1.12530 D12 -3.07123 -0.00121 -0.02149 -0.07579 -0.09708 3.11488 D13 1.14884 -0.00317 -0.03105 -0.10109 -0.13237 1.01647 D14 1.05631 0.00148 -0.00278 -0.05623 -0.05885 0.99746 D15 -0.98273 0.00105 -0.01969 -0.04342 -0.06281 -1.04555 D16 -3.04585 -0.00092 -0.02925 -0.06872 -0.09810 3.13923 D17 3.09061 0.00173 0.01557 -0.07398 -0.05847 3.03214 D18 1.05156 0.00130 -0.00133 -0.06117 -0.06243 0.98913 D19 -1.01155 -0.00066 -0.01089 -0.08646 -0.09772 -1.10928 D20 -1.74902 0.00132 0.05444 0.12778 0.18196 -1.56706 D21 1.44443 -0.00021 0.03860 0.05087 0.08991 1.53434 D22 0.44265 -0.00259 0.02473 0.11088 0.13516 0.57781 D23 -2.64709 -0.00412 0.00889 0.03396 0.04311 -2.60398 D24 2.47679 0.00119 0.04313 0.11675 0.15954 2.63633 D25 -0.61294 -0.00034 0.02729 0.03984 0.06748 -0.54546 D26 -3.12643 -0.00060 -0.00463 -0.03756 -0.04268 3.11407 D27 -0.02502 0.00121 0.00764 -0.00086 0.00629 -0.01873 D28 -0.03759 0.00079 0.01148 0.03963 0.05160 0.01401 D29 3.06382 0.00260 0.02376 0.07633 0.10058 -3.11879 Item Value Threshold Converged? Maximum Force 0.020591 0.000450 NO RMS Force 0.005095 0.000300 NO Maximum Displacement 0.615387 0.001800 NO RMS Displacement 0.167805 0.001200 NO Predicted change in Energy=-1.144053D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.589501 4.663346 1.858940 2 6 0 -1.240000 3.454612 1.492578 3 1 0 -0.870673 5.456533 1.955716 4 1 0 -2.611659 4.909272 2.075654 5 1 0 -1.984484 2.688320 1.415514 6 6 0 0.181652 3.062595 1.144783 7 6 0 0.591485 1.599846 1.498848 8 1 0 0.859973 3.731056 1.666822 9 1 0 0.325718 3.198858 0.074931 10 1 0 0.563655 1.468819 2.575371 11 1 0 1.618353 1.472894 1.164239 12 6 0 -0.264829 0.532761 0.848599 13 6 0 -1.356425 0.019812 1.361736 14 1 0 0.053771 0.214910 -0.128848 15 1 0 -1.930529 -0.718016 0.834037 16 1 0 -1.724529 0.321390 2.324564 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.310500 0.000000 3 H 1.074814 2.087723 0.000000 4 H 1.073430 2.082658 1.828910 0.000000 5 H 2.062369 1.071167 3.032391 2.400367 0.000000 6 C 2.491868 1.515167 2.737871 3.475532 2.214841 7 C 3.777750 2.606632 4.149779 4.641674 2.797738 8 H 2.627927 2.125245 2.460868 3.688844 3.039965 9 H 2.999247 2.127582 3.172665 3.944185 2.719346 10 H 3.918463 2.892920 4.282888 4.708402 3.053762 11 H 4.577327 3.493593 4.763514 5.525611 3.810621 12 C 4.453906 3.146884 5.082941 5.115381 2.815145 13 C 4.675890 3.439263 5.490602 5.098246 2.741950 14 H 5.142007 3.846887 5.716172 5.831071 3.557710 15 H 5.488696 4.280343 6.364473 5.802751 3.456032 16 H 4.368938 3.277812 5.218698 4.679489 2.548786 6 7 8 9 10 6 C 0.000000 7 C 1.559795 0.000000 8 H 1.086041 2.154613 0.000000 9 H 1.088075 2.157548 1.761472 0.000000 10 H 2.175460 1.084824 2.455805 3.049893 0.000000 11 H 2.142811 1.087446 2.434548 2.415875 1.761732 12 C 2.585948 1.514849 3.487658 2.838200 2.131744 13 C 3.416325 2.511904 4.333455 3.819922 2.694298 14 H 3.122147 2.203765 4.029600 3.003236 3.024082 15 H 4.341761 3.489271 5.317393 4.583535 3.746391 16 H 3.541131 2.771313 4.328752 4.188577 2.572019 11 12 13 14 15 11 H 0.000000 12 C 2.128345 0.000000 13 C 3.316589 1.310728 0.000000 14 H 2.387994 1.076076 2.061203 0.000000 15 H 4.183740 2.083077 1.073523 2.394774 0.000000 16 H 3.721179 2.086593 1.074005 3.031983 1.828789 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 -2.598268 -0.598165 0.051830 2 6 0 -1.311044 -0.421018 -0.118716 3 1 0 -3.273499 0.229460 0.171518 4 1 0 -3.029880 -1.580679 0.076869 5 1 0 -0.668853 -1.271585 -0.226069 6 6 0 -0.655564 0.942976 -0.193512 7 6 0 0.791729 1.036224 0.380602 8 1 0 -1.273007 1.651320 0.351004 9 1 0 -0.620661 1.252827 -1.235953 10 1 0 0.769180 0.839708 1.447240 11 1 0 1.123749 2.060348 0.227397 12 6 0 1.788312 0.101419 -0.273409 13 6 0 2.047632 -1.123009 0.115870 14 1 0 2.282391 0.488711 -1.147383 15 1 0 2.750168 -1.741227 -0.410153 16 1 0 1.563627 -1.559446 0.969538 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8028233 2.0011572 1.6448813 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 217.7265120391 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= 9.44D-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= 0.999922 0.005333 0.002219 0.011042 Ang= 1.43 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=4723135. 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) = -231.687817229 A.U. after 11 cycles NFock= 11 Conv=0.81D-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 -0.002303836 0.006360925 0.002909603 2 6 0.005145179 -0.008809242 0.001021314 3 1 -0.000741616 0.000853750 0.000381119 4 1 0.000255697 0.001059747 0.000192686 5 1 -0.000670021 -0.001640475 -0.002547361 6 6 -0.000711099 -0.001914168 -0.003304793 7 6 -0.002084180 -0.000722109 0.003881658 8 1 0.000884424 0.000036390 -0.003469862 9 1 0.000671336 0.000380599 0.000831716 10 1 0.000869126 0.001749322 -0.000105178 11 1 -0.001088284 -0.000661324 0.003697869 12 6 0.005616663 0.008738779 -0.008725080 13 6 -0.005521226 -0.003376073 0.003485391 14 1 0.000191639 -0.000192430 -0.000407439 15 1 -0.000520019 -0.000119417 0.000897714 16 1 0.000006218 -0.001744275 0.001260643 ------------------------------------------------------------------- Cartesian Forces: Max 0.008809242 RMS 0.003175169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.009349705 RMS 0.002346517 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.10D-03 DEPred=-1.14D-03 R= 1.84D+00 TightC=F SS= 1.41D+00 RLast= 4.40D-01 DXNew= 5.0454D-01 1.3204D+00 Trust test= 1.84D+00 RLast= 4.40D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00239 0.00273 0.01247 0.01391 Eigenvalues --- 0.02676 0.02681 0.02684 0.02864 0.03694 Eigenvalues --- 0.04155 0.05316 0.05461 0.09417 0.09748 Eigenvalues --- 0.12923 0.13103 0.15117 0.16000 0.16000 Eigenvalues --- 0.16000 0.16003 0.16070 0.21018 0.22028 Eigenvalues --- 0.22064 0.22948 0.28137 0.28530 0.29444 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37628 Eigenvalues --- 0.53930 0.58906 RFO step: Lambda=-4.80932719D-03 EMin= 2.32084501D-03 Quartic linear search produced a step of -0.15266. Iteration 1 RMS(Cart)= 0.10059487 RMS(Int)= 0.01152108 Iteration 2 RMS(Cart)= 0.02190800 RMS(Int)= 0.00023712 Iteration 3 RMS(Cart)= 0.00031992 RMS(Int)= 0.00012599 Iteration 4 RMS(Cart)= 0.00000006 RMS(Int)= 0.00012599 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.47649 0.00935 0.00246 0.01973 0.02219 2.49868 R2 2.03110 0.00017 -0.00052 0.00077 0.00025 2.03135 R3 2.02849 0.00004 -0.00022 -0.00015 -0.00037 2.02812 R4 2.02421 0.00182 -0.00211 0.01084 0.00873 2.03294 R5 2.86325 -0.00169 0.00324 -0.00896 -0.00571 2.85754 R6 2.94759 -0.00320 0.00389 -0.02771 -0.02382 2.92377 R7 2.05232 -0.00109 -0.00131 -0.00271 -0.00402 2.04830 R8 2.05616 -0.00068 -0.00137 -0.00213 -0.00349 2.05267 R9 2.05002 -0.00034 -0.00119 -0.00101 -0.00220 2.04782 R10 2.05498 -0.00209 -0.00131 -0.00543 -0.00674 2.04824 R11 2.86265 -0.00070 0.00452 -0.01002 -0.00550 2.85715 R12 2.47692 0.00929 0.00250 0.01944 0.02193 2.49885 R13 2.03349 0.00048 -0.00084 0.00219 0.00135 2.03484 R14 2.02866 -0.00008 -0.00022 -0.00044 -0.00066 2.02800 R15 2.02957 0.00064 -0.00075 0.00283 0.00208 2.03166 A1 2.12643 0.00085 -0.00202 0.00673 0.00471 2.13114 A2 2.11965 0.00070 -0.00141 0.00486 0.00345 2.12310 A3 2.03711 -0.00155 0.00343 -0.01159 -0.00816 2.02895 A4 2.08815 0.00047 -0.00091 0.00747 0.00649 2.09464 A5 2.15681 0.00178 -0.00323 0.00862 0.00532 2.16213 A6 2.03815 -0.00225 0.00412 -0.01634 -0.01229 2.02585 A7 2.02312 -0.00700 0.00637 -0.06102 -0.05444 1.96868 A8 1.89278 0.00279 -0.00684 0.03543 0.02847 1.92125 A9 1.89392 0.00232 0.00007 0.01668 0.01684 1.91076 A10 1.87967 0.00159 -0.00070 0.00866 0.00815 1.88782 A11 1.88162 0.00252 0.00079 0.01539 0.01636 1.89798 A12 1.88899 -0.00210 -0.00008 -0.01382 -0.01418 1.87481 A13 1.90899 0.00112 0.00226 0.00235 0.00493 1.91392 A14 1.86267 0.00163 -0.00224 0.01240 0.01019 1.87285 A15 1.99833 -0.00555 0.00566 -0.04932 -0.04348 1.95485 A16 1.89175 -0.00179 -0.00044 -0.01222 -0.01288 1.87887 A17 1.90327 0.00323 -0.00009 0.02757 0.02754 1.93081 A18 1.89597 0.00140 -0.00571 0.01995 0.01412 1.91009 A19 2.18756 -0.00141 -0.00130 -0.01403 -0.01557 2.17199 A20 2.01597 0.00066 0.00291 0.00410 0.00678 2.02274 A21 2.07898 0.00079 -0.00167 0.01129 0.00939 2.08836 A22 2.11988 0.00072 -0.00154 0.00535 0.00366 2.12354 A23 2.12529 0.00064 -0.00173 0.00478 0.00290 2.12819 A24 2.03798 -0.00135 0.00317 -0.00990 -0.00688 2.03110 D1 3.13249 0.00018 0.00245 0.00552 0.00803 3.14052 D2 -0.02336 -0.00026 0.00160 -0.01666 -0.01513 -0.03849 D3 -0.01109 0.00018 0.00260 0.00532 0.00799 -0.00310 D4 3.11625 -0.00026 0.00176 -0.01686 -0.01517 3.10108 D5 2.56905 -0.00103 0.00110 -0.12607 -0.12509 2.44396 D6 0.45329 -0.00045 0.00312 -0.12289 -0.11960 0.33369 D7 -1.59494 -0.00076 0.00681 -0.13508 -0.12847 -1.72341 D8 -0.58641 -0.00144 0.00022 -0.14749 -0.14729 -0.73371 D9 -2.70218 -0.00086 0.00224 -0.14431 -0.14180 -2.84397 D10 1.53278 -0.00117 0.00594 -0.15650 -0.15066 1.38211 D11 -1.12530 -0.00015 0.01422 0.03510 0.04923 -1.07607 D12 3.11488 0.00049 0.01482 0.04151 0.05625 -3.11205 D13 1.01647 0.00098 0.02021 0.03793 0.05805 1.07452 D14 0.99746 -0.00003 0.00898 0.04668 0.05569 1.05314 D15 -1.04555 0.00061 0.00959 0.05308 0.06271 -0.98283 D16 3.13923 0.00110 0.01498 0.04950 0.06451 -3.07944 D17 3.03214 -0.00036 0.00893 0.04295 0.05191 3.08405 D18 0.98913 0.00028 0.00953 0.04935 0.05894 1.04807 D19 -1.10928 0.00078 0.01492 0.04577 0.06074 -1.04854 D20 -1.56706 -0.00234 -0.02778 -0.22470 -0.25229 -1.81935 D21 1.53434 -0.00106 -0.01373 -0.18419 -0.19786 1.33647 D22 0.57781 -0.00233 -0.02063 -0.23533 -0.25612 0.32169 D23 -2.60398 -0.00105 -0.00658 -0.19482 -0.20169 -2.80567 D24 2.63633 -0.00186 -0.02436 -0.22306 -0.24724 2.38909 D25 -0.54546 -0.00058 -0.01030 -0.18254 -0.19281 -0.73827 D26 3.11407 0.00083 0.00652 0.02717 0.03378 -3.13533 D27 -0.01873 -0.00090 -0.00096 -0.00384 -0.00471 -0.02343 D28 0.01401 -0.00049 -0.00788 -0.01451 -0.02249 -0.00848 D29 -3.11879 -0.00222 -0.01535 -0.04552 -0.06097 3.10343 Item Value Threshold Converged? Maximum Force 0.009350 0.000450 NO RMS Force 0.002347 0.000300 NO Maximum Displacement 0.363997 0.001800 NO RMS Displacement 0.111533 0.001200 NO Predicted change in Energy=-3.646309D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.567571 4.654334 1.878148 2 6 0 -1.217871 3.462168 1.425627 3 1 0 -0.844635 5.424728 2.076548 4 1 0 -2.593678 4.906459 2.066225 5 1 0 -1.969616 2.715487 1.239454 6 6 0 0.204708 3.069741 1.095705 7 6 0 0.545488 1.625854 1.534860 8 1 0 0.899345 3.744037 1.583221 9 1 0 0.365159 3.155983 0.024862 10 1 0 0.446333 1.538932 2.610469 11 1 0 1.585496 1.449931 1.285394 12 6 0 -0.319851 0.601958 0.835726 13 6 0 -1.333240 -0.032076 1.401068 14 1 0 -0.060563 0.386747 -0.186983 15 1 0 -1.915291 -0.756049 0.863685 16 1 0 -1.602236 0.128771 2.429476 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.322243 0.000000 3 H 1.074944 2.101106 0.000000 4 H 1.073236 2.095039 1.824242 0.000000 5 H 2.080553 1.075785 3.050622 2.423502 0.000000 6 C 2.502824 1.512143 2.758466 3.485169 2.207679 7 C 3.708714 2.548218 4.081337 4.571551 2.756866 8 H 2.645997 2.141703 2.471753 3.712914 3.067088 9 H 3.068415 2.135854 3.289411 3.998255 2.668416 10 H 3.781248 2.805755 4.129295 4.569256 3.016748 11 H 4.534467 3.453640 4.725513 5.479304 3.773932 12 C 4.366372 3.055360 5.007409 5.021269 2.711407 13 C 4.716456 3.496234 5.520119 5.140065 2.824924 14 H 4.974751 3.660340 5.578494 5.649904 3.332002 15 H 5.515641 4.312253 6.389002 5.828406 3.492236 16 H 4.559155 3.502426 5.361499 4.892976 2.870927 6 7 8 9 10 6 C 0.000000 7 C 1.547190 0.000000 8 H 1.083913 2.148082 0.000000 9 H 1.086226 2.157292 1.749185 0.000000 10 H 2.167087 1.083661 2.474459 3.050706 0.000000 11 H 2.136900 1.083881 2.412971 2.447198 1.749696 12 C 2.536278 1.511940 3.452224 2.765823 2.148179 13 C 3.475601 2.509233 4.390518 3.865517 2.664131 14 H 2.985652 2.206225 3.914901 2.809766 3.067607 15 H 4.380057 3.489896 5.356369 4.605222 3.727662 16 H 3.700446 2.766643 4.477076 4.337836 2.493582 11 12 13 14 15 11 H 0.000000 12 C 2.133449 0.000000 13 C 3.275476 1.322335 0.000000 14 H 2.451074 1.076791 2.077745 0.000000 15 H 4.159290 2.095327 1.073174 2.418657 0.000000 16 H 3.635385 2.099633 1.075106 3.047813 1.825544 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 -2.566930 -0.649845 0.091463 2 6 0 -1.291864 -0.420360 -0.172868 3 1 0 -3.252027 0.142635 0.332543 4 1 0 -2.975682 -1.642057 0.074928 5 1 0 -0.635457 -1.239235 -0.409269 6 6 0 -0.674446 0.959396 -0.213452 7 6 0 0.736495 1.003665 0.419859 8 1 0 -1.304657 1.664815 0.315779 9 1 0 -0.605118 1.295012 -1.244201 10 1 0 0.675464 0.727036 1.465839 11 1 0 1.079792 2.030581 0.370975 12 6 0 1.713754 0.111052 -0.311009 13 6 0 2.131263 -1.062406 0.133120 14 1 0 2.086762 0.489683 -1.247483 15 1 0 2.831587 -1.657790 -0.420745 16 1 0 1.809700 -1.459693 1.078960 --------------------------------------------------------------------- Rotational constants (GHZ): 6.8040266 2.0057481 1.6683088 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 218.0782643993 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= 9.87D-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= 0.999912 -0.005704 -0.002367 -0.011775 Ang= -1.52 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=4723178. 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) = -231.690790990 A.U. after 13 cycles NFock= 13 Conv=0.24D-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 0.001232541 -0.007200908 -0.001238358 2 6 -0.000572954 0.009777172 0.000914604 3 1 0.000020717 -0.000182074 -0.000303304 4 1 -0.000192289 -0.000144343 0.000615093 5 1 0.001369557 0.001316635 -0.000311234 6 6 -0.001783451 0.000319444 0.001440010 7 6 -0.000360869 -0.001739631 -0.001321558 8 1 -0.000724296 0.002257110 -0.000830417 9 1 -0.000673724 -0.000688825 -0.000886104 10 1 -0.001741604 0.000192945 -0.000133293 11 1 0.001352749 -0.002363396 0.000634488 12 6 -0.002496699 -0.005261730 0.005756252 13 6 0.006617821 0.000832292 -0.002995566 14 1 -0.001393676 0.001856875 -0.000442296 15 1 -0.000660228 0.000300112 -0.000267268 16 1 0.000006404 0.000728322 -0.000631048 ------------------------------------------------------------------- Cartesian Forces: Max 0.009777172 RMS 0.002552560 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.007384526 RMS 0.001791539 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 4 DE= -2.97D-03 DEPred=-3.65D-03 R= 8.16D-01 TightC=F SS= 1.41D+00 RLast= 6.82D-01 DXNew= 8.4853D-01 2.0448D+00 Trust test= 8.16D-01 RLast= 6.82D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00220 0.00246 0.00294 0.01277 0.01469 Eigenvalues --- 0.02680 0.02683 0.02713 0.02955 0.03955 Eigenvalues --- 0.04347 0.05364 0.05483 0.09092 0.09502 Eigenvalues --- 0.12335 0.12931 0.14452 0.15993 0.16000 Eigenvalues --- 0.16000 0.16009 0.16073 0.19844 0.21959 Eigenvalues --- 0.22014 0.24294 0.27951 0.28642 0.32527 Eigenvalues --- 0.37023 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37535 0.38023 Eigenvalues --- 0.53932 0.65251 RFO step: Lambda=-2.29079242D-03 EMin= 2.19919452D-03 Quartic linear search produced a step of 0.18761. Iteration 1 RMS(Cart)= 0.09671526 RMS(Int)= 0.00315077 Iteration 2 RMS(Cart)= 0.00497798 RMS(Int)= 0.00012920 Iteration 3 RMS(Cart)= 0.00001154 RMS(Int)= 0.00012896 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00012896 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49868 -0.00738 0.00416 -0.00884 -0.00468 2.49400 R2 2.03135 -0.00017 0.00005 -0.00081 -0.00076 2.03059 R3 2.02812 0.00026 -0.00007 0.00024 0.00017 2.02829 R4 2.03294 -0.00182 0.00164 -0.00305 -0.00141 2.03153 R5 2.85754 -0.00089 -0.00107 -0.00123 -0.00230 2.85524 R6 2.92377 0.00555 -0.00447 0.01154 0.00707 2.93084 R7 2.04830 0.00057 -0.00075 0.00013 -0.00062 2.04767 R8 2.05267 0.00072 -0.00066 0.00011 -0.00055 2.05212 R9 2.04782 0.00001 -0.00041 -0.00135 -0.00176 2.04606 R10 2.04824 0.00154 -0.00126 0.00254 0.00128 2.04952 R11 2.85715 -0.00080 -0.00103 -0.00249 -0.00352 2.85363 R12 2.49885 -0.00713 0.00411 -0.00846 -0.00435 2.49450 R13 2.03484 -0.00029 0.00025 -0.00107 -0.00082 2.03402 R14 2.02800 0.00029 -0.00012 0.00034 0.00021 2.02822 R15 2.03166 -0.00050 0.00039 -0.00135 -0.00096 2.03069 A1 2.13114 -0.00029 0.00088 -0.00312 -0.00226 2.12888 A2 2.12310 0.00014 0.00065 -0.00055 0.00008 2.12317 A3 2.02895 0.00015 -0.00153 0.00370 0.00215 2.03110 A4 2.09464 -0.00066 0.00122 -0.00063 0.00030 2.09495 A5 2.16213 0.00183 0.00100 0.00466 0.00538 2.16751 A6 2.02585 -0.00115 -0.00231 -0.00256 -0.00514 2.02071 A7 1.96868 0.00335 -0.01021 0.00042 -0.00975 1.95894 A8 1.92125 -0.00276 0.00534 -0.01207 -0.00670 1.91455 A9 1.91076 -0.00060 0.00316 -0.00080 0.00235 1.91311 A10 1.88782 0.00074 0.00153 0.01272 0.01428 1.90210 A11 1.89798 -0.00116 0.00307 -0.00120 0.00187 1.89985 A12 1.87481 0.00032 -0.00266 0.00120 -0.00156 1.87325 A13 1.91392 -0.00110 0.00093 -0.00597 -0.00503 1.90889 A14 1.87285 0.00047 0.00191 0.01623 0.01816 1.89102 A15 1.95485 0.00350 -0.00816 0.00298 -0.00517 1.94968 A16 1.87887 0.00051 -0.00242 0.00370 0.00123 1.88011 A17 1.93081 -0.00104 0.00517 -0.00784 -0.00274 1.92807 A18 1.91009 -0.00241 0.00265 -0.00836 -0.00572 1.90438 A19 2.17199 0.00170 -0.00292 0.00029 -0.00307 2.16893 A20 2.02274 -0.00100 0.00127 0.00006 0.00090 2.02364 A21 2.08836 -0.00070 0.00176 0.00038 0.00171 2.09008 A22 2.12354 0.00045 0.00069 0.00167 0.00205 2.12559 A23 2.12819 -0.00064 0.00054 -0.00495 -0.00472 2.12347 A24 2.03110 0.00022 -0.00129 0.00453 0.00292 2.03402 D1 3.14052 -0.00015 0.00151 -0.01895 -0.01747 3.12305 D2 -0.03849 0.00054 -0.00284 0.03011 0.02729 -0.01120 D3 -0.00310 0.00018 0.00150 -0.00819 -0.00672 -0.00981 D4 3.10108 0.00087 -0.00285 0.04087 0.03805 3.13912 D5 2.44396 -0.00071 -0.02347 -0.14636 -0.16982 2.27414 D6 0.33369 -0.00197 -0.02244 -0.15436 -0.17675 0.15694 D7 -1.72341 -0.00037 -0.02410 -0.14818 -0.17229 -1.89570 D8 -0.73371 -0.00004 -0.02763 -0.09903 -0.12669 -0.86039 D9 -2.84397 -0.00130 -0.02660 -0.10703 -0.13362 -2.97759 D10 1.38211 0.00031 -0.02827 -0.10085 -0.12916 1.25295 D11 -1.07607 0.00100 0.00924 0.08716 0.09639 -0.97969 D12 -3.11205 0.00072 0.01055 0.07689 0.08745 -3.02460 D13 1.07452 0.00129 0.01089 0.07490 0.08582 1.16034 D14 1.05314 0.00020 0.01045 0.08108 0.09149 1.14464 D15 -0.98283 -0.00008 0.01177 0.07082 0.08256 -0.90028 D16 -3.07944 0.00049 0.01210 0.06882 0.08092 -2.99852 D17 3.08405 0.00036 0.00974 0.08875 0.09849 -3.10064 D18 1.04807 0.00008 0.01106 0.07848 0.08956 1.13763 D19 -1.04854 0.00066 0.01140 0.07649 0.08792 -0.96062 D20 -1.81935 -0.00032 -0.04733 -0.08869 -0.13602 -1.95537 D21 1.33647 -0.00092 -0.03712 -0.14875 -0.18586 1.15061 D22 0.32169 -0.00002 -0.04805 -0.09993 -0.14802 0.17367 D23 -2.80567 -0.00062 -0.03784 -0.15999 -0.19787 -3.00354 D24 2.38909 -0.00152 -0.04639 -0.10530 -0.15166 2.23742 D25 -0.73827 -0.00212 -0.03617 -0.16537 -0.20151 -0.93978 D26 -3.13533 -0.00092 0.00634 -0.04948 -0.04314 3.10471 D27 -0.02343 0.00030 -0.00088 0.00310 0.00221 -0.02122 D28 -0.00848 -0.00030 -0.00422 0.01270 0.00848 0.00000 D29 3.10343 0.00092 -0.01144 0.06527 0.05383 -3.12593 Item Value Threshold Converged? Maximum Force 0.007385 0.000450 NO RMS Force 0.001792 0.000300 NO Maximum Displacement 0.260150 0.001800 NO RMS Displacement 0.096829 0.001200 NO Predicted change in Energy=-1.577870D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.529650 4.666680 1.913921 2 6 0 -1.220133 3.510434 1.357968 3 1 0 -0.779071 5.384257 2.190241 4 1 0 -2.547338 4.937189 2.121689 5 1 0 -1.995325 2.808230 1.109577 6 6 0 0.190141 3.072780 1.037835 7 6 0 0.496736 1.647414 1.566726 8 1 0 0.896493 3.769739 1.473114 9 1 0 0.341363 3.088163 -0.037410 10 1 0 0.308667 1.611614 2.632396 11 1 0 1.550656 1.444671 1.410481 12 6 0 -0.320040 0.598307 0.850774 13 6 0 -1.278971 -0.110989 1.416320 14 1 0 -0.104011 0.466193 -0.195373 15 1 0 -1.857600 -0.823970 0.860631 16 1 0 -1.529941 0.006292 2.454596 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.319769 0.000000 3 H 1.074541 2.097243 0.000000 4 H 1.073327 2.092935 1.825196 0.000000 5 H 2.077898 1.075040 3.046806 2.421066 0.000000 6 C 2.503143 1.510926 2.758684 3.484903 2.202588 7 C 3.652773 2.542058 3.997555 4.516303 2.786906 8 H 2.623926 2.135557 2.434842 3.693719 3.069083 9 H 3.130511 2.136273 3.389668 4.052802 2.618025 10 H 3.637176 2.750802 3.951141 4.413280 3.009858 11 H 4.485876 3.456502 4.642843 5.431120 3.811013 12 C 4.375511 3.089967 4.991012 5.040038 2.785196 13 C 4.810048 3.622370 5.571946 5.252657 3.021439 14 H 4.911788 3.595274 5.507650 5.597180 3.281021 15 H 5.600375 4.409168 6.439967 5.937757 3.643325 16 H 4.691646 3.684777 5.436562 5.045758 3.142692 6 7 8 9 10 6 C 0.000000 7 C 1.550933 0.000000 8 H 1.083583 2.161673 0.000000 9 H 1.085936 2.161747 1.747683 0.000000 10 H 2.166029 1.082730 2.519321 3.051087 0.000000 11 H 2.154207 1.084558 2.416153 2.501969 1.750281 12 C 2.533436 1.510078 3.453294 2.725016 2.143884 13 C 3.526744 2.503545 4.449260 3.869546 2.639468 14 H 2.898555 2.204806 3.833832 2.664214 3.078729 15 H 4.405599 3.485571 5.390948 4.576757 3.709978 16 H 3.790679 2.754817 4.584149 4.382899 2.447274 11 12 13 14 15 11 H 0.000000 12 C 2.128171 0.000000 13 C 3.229071 1.320034 0.000000 14 H 2.504817 1.076358 2.076349 0.000000 15 H 4.131014 2.094530 1.073287 2.419657 0.000000 16 H 3.556570 2.094418 1.074596 3.044195 1.826861 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 -2.569706 -0.656462 0.136040 2 6 0 -1.327696 -0.420448 -0.242774 3 1 0 -3.217239 0.127361 0.483833 4 1 0 -2.984910 -1.646102 0.120255 5 1 0 -0.701563 -1.231006 -0.569370 6 6 0 -0.686694 0.947762 -0.246658 7 6 0 0.694489 0.950892 0.458833 8 1 0 -1.337738 1.657467 0.249943 9 1 0 -0.558732 1.287442 -1.270132 10 1 0 0.583255 0.574125 1.467783 11 1 0 1.041356 1.976308 0.525705 12 6 0 1.711671 0.133401 -0.301024 13 6 0 2.227979 -1.001107 0.133496 14 1 0 1.989575 0.510160 -1.270235 15 1 0 2.924396 -1.567382 -0.454961 16 1 0 1.961334 -1.412606 1.089700 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0090065 1.9456095 1.6547399 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 217.7451624465 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= 9.94D-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= 0.999945 -0.007847 -0.000672 -0.006991 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=4723108. 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) = -231.692274830 A.U. after 13 cycles NFock= 13 Conv=0.15D-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 0.000491757 -0.004800037 -0.000940052 2 6 0.000523294 0.004409904 0.002297414 3 1 -0.000011508 0.000295839 -0.000393490 4 1 -0.000078607 0.000210376 0.000028029 5 1 0.000290799 0.000603025 -0.000846874 6 6 -0.001028496 0.000522858 0.000740136 7 6 0.000498306 -0.001281103 -0.001828165 8 1 0.000126735 0.001012629 -0.000085568 9 1 -0.000187677 -0.000745729 -0.001052820 10 1 -0.000855819 -0.000143917 0.000475733 11 1 0.001444220 -0.000146364 0.000089635 12 6 -0.005044279 -0.000973424 0.004273660 13 6 0.002387136 0.002337483 -0.002958908 14 1 0.000740356 0.000056630 -0.000094734 15 1 0.000402519 -0.000811078 0.000339801 16 1 0.000301266 -0.000547092 -0.000043798 ------------------------------------------------------------------- Cartesian Forces: Max 0.005044279 RMS 0.001645952 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.004405949 RMS 0.000960523 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.48D-03 DEPred=-1.58D-03 R= 9.40D-01 TightC=F SS= 1.41D+00 RLast= 6.31D-01 DXNew= 1.4270D+00 1.8925D+00 Trust test= 9.40D-01 RLast= 6.31D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00199 0.00254 0.00343 0.01272 0.01607 Eigenvalues --- 0.02681 0.02689 0.02761 0.03288 0.04004 Eigenvalues --- 0.04368 0.05352 0.05475 0.09067 0.09433 Eigenvalues --- 0.12288 0.12754 0.14594 0.15988 0.16000 Eigenvalues --- 0.16002 0.16003 0.16100 0.19926 0.21950 Eigenvalues --- 0.22150 0.23690 0.27877 0.28681 0.31058 Eigenvalues --- 0.37064 0.37223 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37233 0.37358 0.37782 Eigenvalues --- 0.53930 0.58784 RFO step: Lambda=-7.24442417D-04 EMin= 1.99140996D-03 Quartic linear search produced a step of 0.32599. Iteration 1 RMS(Cart)= 0.08221920 RMS(Int)= 0.00328480 Iteration 2 RMS(Cart)= 0.00487253 RMS(Int)= 0.00011677 Iteration 3 RMS(Cart)= 0.00001028 RMS(Int)= 0.00011645 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011645 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.49400 -0.00441 -0.00152 -0.01041 -0.01193 2.48207 R2 2.03059 0.00009 -0.00025 0.00053 0.00028 2.03087 R3 2.02829 0.00013 0.00006 0.00052 0.00058 2.02887 R4 2.03153 -0.00041 -0.00046 0.00006 -0.00040 2.03113 R5 2.85524 -0.00090 -0.00075 -0.00568 -0.00643 2.84880 R6 2.93084 0.00145 0.00231 0.00316 0.00547 2.93631 R7 2.04767 0.00070 -0.00020 0.00273 0.00252 2.05020 R8 2.05212 0.00101 -0.00018 0.00381 0.00363 2.05575 R9 2.04606 0.00062 -0.00057 0.00248 0.00191 2.04797 R10 2.04952 0.00142 0.00042 0.00508 0.00549 2.05501 R11 2.85363 -0.00011 -0.00115 -0.00283 -0.00398 2.84966 R12 2.49450 -0.00391 -0.00142 -0.00927 -0.01068 2.48382 R13 2.03402 0.00023 -0.00027 0.00123 0.00096 2.03498 R14 2.02822 0.00015 0.00007 0.00055 0.00062 2.02884 R15 2.03069 -0.00017 -0.00031 -0.00016 -0.00047 2.03022 A1 2.12888 -0.00004 -0.00074 0.00072 -0.00006 2.12882 A2 2.12317 0.00019 0.00003 0.00223 0.00220 2.12537 A3 2.03110 -0.00015 0.00070 -0.00279 -0.00215 2.02895 A4 2.09495 -0.00043 0.00010 -0.00136 -0.00135 2.09360 A5 2.16751 0.00109 0.00175 0.00780 0.00946 2.17697 A6 2.02071 -0.00066 -0.00168 -0.00636 -0.00813 2.01258 A7 1.95894 0.00050 -0.00318 -0.00476 -0.00795 1.95099 A8 1.91455 -0.00062 -0.00219 -0.00001 -0.00216 1.91239 A9 1.91311 0.00006 0.00077 0.00021 0.00095 1.91406 A10 1.90210 0.00035 0.00465 0.00635 0.01100 1.91310 A11 1.89985 -0.00048 0.00061 -0.00448 -0.00390 1.89595 A12 1.87325 0.00018 -0.00051 0.00304 0.00252 1.87577 A13 1.90889 -0.00013 -0.00164 -0.00309 -0.00478 1.90411 A14 1.89102 -0.00051 0.00592 0.00090 0.00682 1.89783 A15 1.94968 0.00116 -0.00168 0.00046 -0.00126 1.94842 A16 1.88011 0.00027 0.00040 0.00258 0.00300 1.88311 A17 1.92807 -0.00068 -0.00089 -0.00677 -0.00770 1.92037 A18 1.90438 -0.00014 -0.00186 0.00620 0.00433 1.90871 A19 2.16893 0.00255 -0.00100 0.01434 0.01292 2.18185 A20 2.02364 -0.00184 0.00029 -0.01189 -0.01201 2.01162 A21 2.09008 -0.00069 0.00056 -0.00054 -0.00041 2.08967 A22 2.12559 0.00023 0.00067 0.00274 0.00308 2.12867 A23 2.12347 0.00007 -0.00154 0.00144 -0.00041 2.12306 A24 2.03402 -0.00028 0.00095 -0.00347 -0.00284 2.03119 D1 3.12305 0.00048 -0.00569 0.02439 0.01869 -3.14144 D2 -0.01120 0.00035 0.00890 0.01199 0.02090 0.00971 D3 -0.00981 0.00001 -0.00219 0.00226 0.00005 -0.00976 D4 3.13912 -0.00013 0.01240 -0.01015 0.00227 3.14139 D5 2.27414 -0.00011 -0.05536 -0.10483 -0.16017 2.11397 D6 0.15694 -0.00046 -0.05762 -0.10970 -0.16732 -0.01038 D7 -1.89570 -0.00035 -0.05616 -0.11352 -0.16967 -2.06537 D8 -0.86039 -0.00024 -0.04130 -0.11676 -0.15806 -1.01846 D9 -2.97759 -0.00059 -0.04356 -0.12164 -0.16522 3.14037 D10 1.25295 -0.00048 -0.04210 -0.12546 -0.16757 1.08539 D11 -0.97969 0.00027 0.03142 0.00890 0.04033 -0.93936 D12 -3.02460 0.00030 0.02851 0.00701 0.03555 -2.98905 D13 1.16034 0.00009 0.02798 -0.00155 0.02646 1.18680 D14 1.14464 0.00006 0.02983 0.01015 0.03995 1.18459 D15 -0.90028 0.00010 0.02691 0.00827 0.03517 -0.86511 D16 -2.99852 -0.00011 0.02638 -0.00029 0.02608 -2.97244 D17 -3.10064 0.00020 0.03211 0.01482 0.04691 -3.05374 D18 1.13763 0.00023 0.02919 0.01293 0.04213 1.17975 D19 -0.96062 0.00002 0.02866 0.00438 0.03304 -0.92758 D20 -1.95537 -0.00070 -0.04434 -0.04122 -0.08552 -2.04089 D21 1.15061 0.00006 -0.06059 0.02130 -0.03936 1.11126 D22 0.17367 -0.00055 -0.04825 -0.04961 -0.09780 0.07587 D23 -3.00354 0.00022 -0.06450 0.01290 -0.05164 -3.05518 D24 2.23742 -0.00070 -0.04944 -0.04670 -0.09609 2.14133 D25 -0.93978 0.00006 -0.06569 0.01582 -0.04993 -0.98971 D26 3.10471 0.00118 -0.01406 0.07078 0.05679 -3.12169 D27 -0.02122 -0.00011 0.00072 0.01481 0.01561 -0.00561 D28 0.00000 0.00041 0.00276 0.00623 0.00892 0.00892 D29 -3.12593 -0.00089 0.01755 -0.04974 -0.03226 3.12500 Item Value Threshold Converged? Maximum Force 0.004406 0.000450 NO RMS Force 0.000961 0.000300 NO Maximum Displacement 0.333988 0.001800 NO RMS Displacement 0.081747 0.001200 NO Predicted change in Energy=-5.027278D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.507683 4.643536 1.963115 2 6 0 -1.212284 3.551361 1.295985 3 1 0 -0.747604 5.302834 2.340691 4 1 0 -2.524087 4.931999 2.153892 5 1 0 -1.998739 2.915064 0.932838 6 6 0 0.187957 3.083880 0.990360 7 6 0 0.464079 1.670293 1.573377 8 1 0 0.903843 3.791175 1.395686 9 1 0 0.335856 3.050468 -0.086879 10 1 0 0.233096 1.672122 2.632213 11 1 0 1.522695 1.447439 1.462707 12 6 0 -0.346070 0.610717 0.869857 13 6 0 -1.264504 -0.137952 1.438688 14 1 0 -0.121434 0.478790 -0.175023 15 1 0 -1.800634 -0.891944 0.893974 16 1 0 -1.502512 -0.042775 2.482005 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.313456 0.000000 3 H 1.074689 2.091649 0.000000 4 H 1.073632 2.088778 1.824364 0.000000 5 H 2.071285 1.074830 3.041189 2.415573 0.000000 6 C 2.500795 1.507522 2.760874 3.482031 2.193957 7 C 3.588860 2.534868 3.905419 4.461487 2.832882 8 H 2.619914 2.132005 2.430108 3.691485 3.067047 9 H 3.184175 2.135403 3.484269 4.091514 2.551174 10 H 3.508176 2.721427 3.772111 4.296236 3.068202 11 H 4.432677 3.454619 4.559516 5.384825 3.851646 12 C 4.336841 3.095045 4.933614 5.006595 2.836424 13 C 4.816304 3.692441 5.539219 5.272805 3.180549 14 H 4.882461 3.576942 5.476523 5.570248 3.269108 15 H 5.645389 4.500080 6.448033 6.002424 3.812357 16 H 4.714953 3.795878 5.400499 5.089170 3.375644 6 7 8 9 10 6 C 0.000000 7 C 1.553828 0.000000 8 H 1.084919 2.173272 0.000000 9 H 1.087858 2.162817 1.751929 0.000000 10 H 2.165820 1.083738 2.543479 3.050222 0.000000 11 H 2.163925 1.087464 2.424988 2.525768 1.755361 12 C 2.533030 1.507973 3.457469 2.707905 2.137268 13 C 3.562421 2.505173 4.487941 3.880016 2.635086 14 H 2.870598 2.195315 3.806602 2.613506 3.070881 15 H 4.446454 3.486484 5.431161 4.590128 3.705667 16 H 3.854693 2.761827 4.655084 4.421189 2.444539 11 12 13 14 15 11 H 0.000000 12 C 2.131632 0.000000 13 C 3.206637 1.314380 0.000000 14 H 2.514677 1.076866 2.071484 0.000000 15 H 4.103740 2.091489 1.073616 2.416895 0.000000 16 H 3.523008 2.088883 1.074345 3.039607 1.825324 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 -2.537913 -0.680114 0.179670 2 6 0 -1.352046 -0.401753 -0.311656 3 1 0 -3.146061 0.066843 0.656292 4 1 0 -2.957653 -1.666441 0.119140 5 1 0 -0.771169 -1.174192 -0.781954 6 6 0 -0.699822 0.956535 -0.263920 7 6 0 0.661918 0.916371 0.483364 8 1 0 -1.363398 1.661322 0.225969 9 1 0 -0.530215 1.317022 -1.276203 10 1 0 0.516260 0.474914 1.462337 11 1 0 1.012659 1.935874 0.625393 12 6 0 1.696059 0.134670 -0.287011 13 6 0 2.269257 -0.972336 0.129616 14 1 0 1.967918 0.549802 -1.242730 15 1 0 3.014577 -1.480385 -0.452652 16 1 0 2.032367 -1.404999 1.084029 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0241865 1.9333991 1.6618955 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 217.8193587128 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= 9.69D-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= 0.999934 -0.010428 -0.000365 -0.004882 Ang= -1.32 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=4723117. 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) = -231.692592715 A.U. after 12 cycles NFock= 12 Conv=0.68D-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 -0.000767270 0.003354505 0.001395708 2 6 0.000132323 -0.003393497 -0.002583896 3 1 0.000051984 0.000042430 0.000245757 4 1 0.000116679 -0.000161467 0.000326555 5 1 -0.000420566 -0.000099854 0.000184109 6 6 0.001295444 0.000736269 -0.000043923 7 6 -0.000800901 0.001404722 0.000748578 8 1 0.000184898 -0.000672043 0.000026883 9 1 -0.000056212 0.000006532 0.000452613 10 1 0.000443700 0.000233468 0.000128046 11 1 -0.000804436 0.000070137 -0.000389669 12 6 0.003049774 -0.000206807 -0.001470411 13 6 -0.000843195 -0.002551118 0.001634993 14 1 -0.000429469 0.000280942 -0.000472953 15 1 -0.000543094 0.000754942 -0.000208687 16 1 -0.000609658 0.000200840 0.000026299 ------------------------------------------------------------------- Cartesian Forces: Max 0.003393497 RMS 0.001143836 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003824601 RMS 0.000693579 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -3.18D-04 DEPred=-5.03D-04 R= 6.32D-01 TightC=F SS= 1.41D+00 RLast= 4.63D-01 DXNew= 2.4000D+00 1.3892D+00 Trust test= 6.32D-01 RLast= 4.63D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00216 0.00255 0.00333 0.01277 0.01670 Eigenvalues --- 0.02680 0.02682 0.02786 0.03893 0.04091 Eigenvalues --- 0.04411 0.05350 0.05487 0.09050 0.09407 Eigenvalues --- 0.12291 0.12832 0.14688 0.15992 0.16000 Eigenvalues --- 0.16001 0.16033 0.16070 0.20193 0.21578 Eigenvalues --- 0.22095 0.23508 0.27979 0.28661 0.30913 Eigenvalues --- 0.37040 0.37215 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37238 0.37518 0.37781 Eigenvalues --- 0.53971 0.64294 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-5.76908554D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77046 0.22954 Iteration 1 RMS(Cart)= 0.00928838 RMS(Int)= 0.00007965 Iteration 2 RMS(Cart)= 0.00010795 RMS(Int)= 0.00001239 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48207 0.00382 0.00274 0.00262 0.00536 2.48744 R2 2.03087 0.00015 -0.00006 0.00036 0.00029 2.03116 R3 2.02887 -0.00010 -0.00013 -0.00011 -0.00024 2.02863 R4 2.03113 0.00030 0.00009 0.00049 0.00058 2.03172 R5 2.84880 0.00066 0.00148 0.00058 0.00206 2.85086 R6 2.93631 -0.00027 -0.00126 0.00020 -0.00106 2.93525 R7 2.05020 -0.00031 -0.00058 -0.00003 -0.00060 2.04959 R8 2.05575 -0.00046 -0.00083 -0.00004 -0.00087 2.05488 R9 2.04797 0.00003 -0.00044 0.00057 0.00013 2.04810 R10 2.05501 -0.00076 -0.00126 -0.00012 -0.00138 2.05363 R11 2.84966 0.00096 0.00091 0.00233 0.00325 2.85290 R12 2.48382 0.00293 0.00245 0.00174 0.00419 2.48801 R13 2.03498 0.00033 -0.00022 0.00093 0.00071 2.03569 R14 2.02884 -0.00015 -0.00014 -0.00021 -0.00035 2.02849 R15 2.03022 0.00018 0.00011 0.00017 0.00028 2.03050 A1 2.12882 0.00007 0.00001 0.00006 0.00007 2.12889 A2 2.12537 0.00003 -0.00050 0.00052 0.00002 2.12539 A3 2.02895 -0.00010 0.00049 -0.00054 -0.00005 2.02891 A4 2.09360 0.00001 0.00031 -0.00089 -0.00058 2.09301 A5 2.17697 -0.00062 -0.00217 -0.00051 -0.00269 2.17428 A6 2.01258 0.00061 0.00187 0.00134 0.00320 2.01578 A7 1.95099 -0.00008 0.00182 -0.00231 -0.00048 1.95051 A8 1.91239 0.00050 0.00050 0.00316 0.00365 1.91604 A9 1.91406 -0.00007 -0.00022 0.00023 0.00002 1.91407 A10 1.91310 -0.00050 -0.00253 -0.00127 -0.00379 1.90930 A11 1.89595 0.00011 0.00090 -0.00127 -0.00037 1.89558 A12 1.87577 0.00004 -0.00058 0.00156 0.00098 1.87675 A13 1.90411 -0.00027 0.00110 0.00105 0.00213 1.90625 A14 1.89783 -0.00041 -0.00157 -0.00422 -0.00579 1.89205 A15 1.94842 0.00095 0.00029 0.00356 0.00385 1.95226 A16 1.88311 0.00015 -0.00069 0.00054 -0.00015 1.88296 A17 1.92037 0.00013 0.00177 0.00263 0.00438 1.92475 A18 1.90871 -0.00058 -0.00099 -0.00372 -0.00471 1.90400 A19 2.18185 0.00005 -0.00297 0.00403 0.00109 2.18293 A20 2.01162 0.00010 0.00276 -0.00292 -0.00014 2.01148 A21 2.08967 -0.00015 0.00009 -0.00104 -0.00093 2.08874 A22 2.12867 -0.00027 -0.00071 -0.00077 -0.00152 2.12715 A23 2.12306 0.00042 0.00009 0.00207 0.00212 2.12518 A24 2.03119 -0.00013 0.00065 -0.00094 -0.00034 2.03085 D1 -3.14144 -0.00026 -0.00429 -0.00184 -0.00613 3.13561 D2 0.00971 -0.00006 -0.00480 0.00552 0.00072 0.01042 D3 -0.00976 0.00022 -0.00001 0.00405 0.00404 -0.00572 D4 3.14139 0.00041 -0.00052 0.01140 0.01088 -3.13091 D5 2.11397 -0.00022 0.03677 -0.04444 -0.00768 2.10629 D6 -0.01038 0.00013 0.03841 -0.04348 -0.00507 -0.01545 D7 -2.06537 -0.00018 0.03895 -0.04739 -0.00844 -2.07381 D8 -1.01846 -0.00002 0.03628 -0.03738 -0.00109 -1.01955 D9 3.14037 0.00032 0.03793 -0.03642 0.00151 -3.14130 D10 1.08539 0.00002 0.03846 -0.04032 -0.00186 1.08353 D11 -0.93936 -0.00039 -0.00926 -0.00657 -0.01584 -0.95520 D12 -2.98905 -0.00019 -0.00816 -0.00541 -0.01358 -3.00263 D13 1.18680 0.00021 -0.00607 -0.00022 -0.00630 1.18050 D14 1.18459 -0.00016 -0.00917 -0.00498 -0.01415 1.17044 D15 -0.86511 0.00004 -0.00807 -0.00382 -0.01189 -0.87700 D16 -2.97244 0.00044 -0.00599 0.00137 -0.00461 -2.97705 D17 -3.05374 -0.00033 -0.01077 -0.00454 -0.01531 -3.06904 D18 1.17975 -0.00013 -0.00967 -0.00338 -0.01305 1.16671 D19 -0.92758 0.00027 -0.00758 0.00181 -0.00576 -0.93334 D20 -2.04089 -0.00001 0.01963 -0.02548 -0.00586 -2.04675 D21 1.11126 -0.00052 0.00903 -0.03375 -0.02472 1.08654 D22 0.07587 0.00037 0.02245 -0.01997 0.00248 0.07835 D23 -3.05518 -0.00014 0.01185 -0.02824 -0.01637 -3.07155 D24 2.14133 0.00029 0.02206 -0.01999 0.00205 2.14338 D25 -0.98971 -0.00022 0.01146 -0.02827 -0.01680 -1.00651 D26 -3.12169 -0.00108 -0.01304 -0.01420 -0.02725 3.13425 D27 -0.00561 0.00021 -0.00358 0.00346 -0.00014 -0.00575 D28 0.00892 -0.00054 -0.00205 -0.00559 -0.00762 0.00130 D29 3.12500 0.00075 0.00741 0.01207 0.01949 -3.13870 Item Value Threshold Converged? Maximum Force 0.003825 0.000450 NO RMS Force 0.000694 0.000300 NO Maximum Displacement 0.029109 0.001800 NO RMS Displacement 0.009314 0.001200 NO Predicted change in Energy=-7.411999D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.510399 4.642214 1.960162 2 6 0 -1.212059 3.551771 1.285954 3 1 0 -0.751493 5.297045 2.348171 4 1 0 -2.527265 4.926940 2.153361 5 1 0 -1.997885 2.917268 0.917435 6 6 0 0.191782 3.085434 0.989867 7 6 0 0.464427 1.672478 1.574560 8 1 0 0.906889 3.789565 1.401177 9 1 0 0.346989 3.051683 -0.085865 10 1 0 0.241647 1.676187 2.635219 11 1 0 1.521627 1.450345 1.456351 12 6 0 -0.345119 0.608339 0.873550 13 6 0 -1.260936 -0.145035 1.445511 14 1 0 -0.135921 0.488963 -0.176418 15 1 0 -1.811992 -0.883702 0.895093 16 1 0 -1.498317 -0.052490 2.489359 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316294 0.000000 3 H 1.074845 2.094375 0.000000 4 H 1.073504 2.091232 1.824362 0.000000 5 H 2.073732 1.075138 3.043655 2.417961 0.000000 6 C 2.502491 1.508612 2.761518 3.483975 2.197310 7 C 3.587194 2.534885 3.900567 4.458335 2.836247 8 H 2.623500 2.135360 2.433007 3.694972 3.071257 9 H 3.188402 2.136026 3.488960 4.097811 2.554038 10 H 3.510368 2.729760 3.765546 4.297261 3.083272 11 H 4.431144 3.452255 4.556261 5.382013 3.850878 12 C 4.337136 3.096038 4.931896 5.004996 2.839844 13 C 4.821292 3.700571 5.539906 5.275374 3.193691 14 H 4.868641 3.560533 5.465357 5.553561 3.249629 15 H 5.635697 4.492896 6.437214 5.988189 3.805579 16 H 4.724452 3.810620 5.403258 5.095719 3.397054 6 7 8 9 10 6 C 0.000000 7 C 1.553269 0.000000 8 H 1.084599 2.169768 0.000000 9 H 1.087396 2.161715 1.751928 0.000000 10 H 2.166943 1.083809 2.536094 3.050801 0.000000 11 H 2.158613 1.086733 2.419276 2.514457 1.754731 12 C 2.537280 1.509692 3.459207 2.714668 2.141977 13 C 3.571265 2.509359 4.492495 3.892242 2.643863 14 H 2.865182 2.197055 3.803976 2.609394 3.075282 15 H 4.447261 3.489672 5.430273 4.594642 3.714633 16 H 3.866714 2.768526 4.661603 4.435406 2.457046 11 12 13 14 15 11 H 0.000000 12 C 2.129172 0.000000 13 C 3.207493 1.316598 0.000000 14 H 2.517470 1.077242 2.073226 0.000000 15 H 4.108016 2.092455 1.073429 2.416932 0.000000 16 H 3.527843 2.092223 1.074492 3.042312 1.825100 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 -2.536392 -0.685087 0.182158 2 6 0 -1.352452 -0.401390 -0.318274 3 1 0 -3.141029 0.057708 0.669971 4 1 0 -2.952003 -1.673258 0.125618 5 1 0 -0.773020 -1.171607 -0.794664 6 6 0 -0.703111 0.959189 -0.262696 7 6 0 0.659087 0.917000 0.482476 8 1 0 -1.363869 1.661237 0.234175 9 1 0 -0.535037 1.326031 -1.272453 10 1 0 0.514805 0.483755 1.465391 11 1 0 1.009177 1.937160 0.615513 12 6 0 1.696554 0.135286 -0.286781 13 6 0 2.276242 -0.969714 0.133182 14 1 0 1.952407 0.537892 -1.252647 15 1 0 3.004575 -1.488682 -0.460496 16 1 0 2.044420 -1.401937 1.089203 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9973979 1.9310184 1.6600094 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 217.6503321739 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= 9.80D-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= 1.000000 0.000161 -0.000313 -0.000622 Ang= 0.08 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=4723103. 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) = -231.692658896 A.U. after 10 cycles NFock= 10 Conv=0.38D-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 0.000033208 -0.000045207 0.000150381 2 6 0.000045415 -0.000029637 -0.000108600 3 1 0.000006563 -0.000014529 -0.000061832 4 1 0.000006934 0.000014272 -0.000059591 5 1 -0.000012621 0.000041345 0.000080035 6 6 -0.000200350 0.000115098 -0.000198875 7 6 0.000041287 -0.000162665 0.000140041 8 1 -0.000118175 -0.000197956 0.000025728 9 1 0.000054852 0.000038371 0.000146775 10 1 0.000033127 0.000030957 -0.000131763 11 1 -0.000033003 -0.000108759 0.000033207 12 6 -0.000054762 0.000175085 -0.000024677 13 6 -0.000081717 0.000433612 0.000022672 14 1 0.000027563 -0.000093469 -0.000012463 15 1 0.000177618 -0.000121509 -0.000018261 16 1 0.000074060 -0.000075010 0.000017223 ------------------------------------------------------------------- Cartesian Forces: Max 0.000433612 RMS 0.000112530 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000294003 RMS 0.000089678 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -6.62D-05 DEPred=-7.41D-05 R= 8.93D-01 TightC=F SS= 1.41D+00 RLast= 6.49D-02 DXNew= 2.4000D+00 1.9475D-01 Trust test= 8.93D-01 RLast= 6.49D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00255 0.00334 0.01274 0.01666 Eigenvalues --- 0.02677 0.02681 0.02804 0.03948 0.04286 Eigenvalues --- 0.04659 0.05359 0.05481 0.09019 0.09381 Eigenvalues --- 0.12330 0.12742 0.14601 0.15904 0.16000 Eigenvalues --- 0.16002 0.16006 0.16082 0.20023 0.21835 Eigenvalues --- 0.22075 0.23557 0.28141 0.28839 0.30949 Eigenvalues --- 0.37080 0.37185 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37233 0.37257 0.37448 0.37802 Eigenvalues --- 0.53870 0.64185 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-1.46282130D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.85131 0.11564 0.03305 Iteration 1 RMS(Cart)= 0.00346737 RMS(Int)= 0.00000675 Iteration 2 RMS(Cart)= 0.00000778 RMS(Int)= 0.00000261 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000261 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48744 -0.00003 -0.00040 0.00056 0.00016 2.48759 R2 2.03116 -0.00003 -0.00005 -0.00001 -0.00006 2.03110 R3 2.02863 -0.00001 0.00002 -0.00007 -0.00005 2.02858 R4 2.03172 -0.00004 -0.00007 -0.00002 -0.00009 2.03163 R5 2.85086 -0.00008 -0.00009 0.00005 -0.00005 2.85082 R6 2.93525 -0.00003 -0.00002 -0.00014 -0.00016 2.93509 R7 2.04959 -0.00020 0.00001 -0.00049 -0.00049 2.04911 R8 2.05488 -0.00014 0.00001 -0.00041 -0.00040 2.05448 R9 2.04810 -0.00014 -0.00008 -0.00026 -0.00034 2.04776 R10 2.05363 -0.00001 0.00002 -0.00014 -0.00011 2.05351 R11 2.85290 -0.00029 -0.00035 -0.00040 -0.00076 2.85215 R12 2.48801 -0.00024 -0.00027 0.00003 -0.00024 2.48777 R13 2.03569 0.00003 -0.00014 0.00020 0.00006 2.03575 R14 2.02849 0.00000 0.00003 -0.00005 -0.00002 2.02847 R15 2.03050 -0.00001 -0.00003 0.00002 -0.00001 2.03049 A1 2.12889 -0.00004 -0.00001 -0.00024 -0.00025 2.12864 A2 2.12539 0.00000 -0.00007 0.00002 -0.00005 2.12534 A3 2.02891 0.00004 0.00008 0.00022 0.00030 2.02920 A4 2.09301 0.00000 0.00013 -0.00025 -0.00011 2.09290 A5 2.17428 -0.00014 0.00009 -0.00092 -0.00083 2.17345 A6 2.01578 0.00014 -0.00021 0.00113 0.00092 2.01670 A7 1.95051 0.00009 0.00033 0.00029 0.00063 1.95113 A8 1.91604 -0.00002 -0.00047 -0.00006 -0.00053 1.91551 A9 1.91407 0.00003 -0.00003 0.00095 0.00092 1.91499 A10 1.90930 -0.00012 0.00020 -0.00189 -0.00169 1.90762 A11 1.89558 0.00000 0.00018 0.00038 0.00056 1.89614 A12 1.87675 0.00002 -0.00023 0.00032 0.00009 1.87684 A13 1.90625 -0.00004 -0.00016 -0.00017 -0.00032 1.90592 A14 1.89205 0.00014 0.00064 0.00023 0.00087 1.89292 A15 1.95226 -0.00006 -0.00053 0.00054 0.00001 1.95227 A16 1.88296 -0.00002 -0.00008 0.00000 -0.00007 1.88288 A17 1.92475 0.00005 -0.00040 0.00054 0.00015 1.92490 A18 1.90400 -0.00006 0.00056 -0.00117 -0.00062 1.90338 A19 2.18293 -0.00019 -0.00059 -0.00033 -0.00091 2.18202 A20 2.01148 0.00014 0.00042 0.00040 0.00083 2.01231 A21 2.08874 0.00004 0.00015 -0.00006 0.00010 2.08884 A22 2.12715 -0.00010 0.00012 -0.00081 -0.00067 2.12648 A23 2.12518 0.00005 -0.00030 0.00060 0.00031 2.12549 A24 2.03085 0.00005 0.00014 0.00021 0.00036 2.03121 D1 3.13561 0.00003 0.00029 -0.00052 -0.00022 3.13539 D2 0.01042 0.00005 -0.00080 0.00248 0.00169 0.01211 D3 -0.00572 -0.00006 -0.00060 -0.00166 -0.00226 -0.00798 D4 -3.13091 -0.00004 -0.00169 0.00134 -0.00035 -3.13126 D5 2.10629 -0.00006 0.00643 -0.00292 0.00351 2.10981 D6 -0.01545 0.00005 0.00628 -0.00069 0.00560 -0.00986 D7 -2.07381 0.00002 0.00686 -0.00161 0.00525 -2.06856 D8 -1.01955 -0.00005 0.00539 -0.00003 0.00535 -1.01420 D9 -3.14130 0.00007 0.00524 0.00220 0.00744 -3.13386 D10 1.08353 0.00004 0.00581 0.00128 0.00709 1.09062 D11 -0.95520 0.00006 0.00102 0.00089 0.00192 -0.95328 D12 -3.00263 0.00003 0.00084 0.00085 0.00169 -3.00094 D13 1.18050 0.00006 0.00006 0.00182 0.00188 1.18239 D14 1.17044 0.00001 0.00078 -0.00028 0.00050 1.17094 D15 -0.87700 -0.00002 0.00061 -0.00033 0.00028 -0.87672 D16 -2.97705 0.00001 -0.00018 0.00064 0.00047 -2.97658 D17 -3.06904 -0.00003 0.00073 -0.00074 -0.00001 -3.06905 D18 1.16671 -0.00006 0.00055 -0.00078 -0.00023 1.16647 D19 -0.93334 -0.00003 -0.00023 0.00019 -0.00004 -0.93338 D20 -2.04675 0.00002 0.00370 -0.00305 0.00065 -2.04610 D21 1.08654 0.00010 0.00498 -0.00186 0.00312 1.08966 D22 0.07835 -0.00004 0.00286 -0.00252 0.00034 0.07869 D23 -3.07155 0.00004 0.00414 -0.00133 0.00281 -3.06874 D24 2.14338 -0.00007 0.00287 -0.00290 -0.00003 2.14335 D25 -1.00651 0.00001 0.00415 -0.00171 0.00244 -1.00408 D26 3.13425 0.00022 0.00218 0.00320 0.00537 3.13961 D27 -0.00575 -0.00005 -0.00050 0.00017 -0.00033 -0.00608 D28 0.00130 0.00013 0.00084 0.00196 0.00280 0.00409 D29 -3.13870 -0.00013 -0.00183 -0.00107 -0.00290 3.14159 Item Value Threshold Converged? Maximum Force 0.000294 0.000450 YES RMS Force 0.000090 0.000300 YES Maximum Displacement 0.013725 0.001800 NO RMS Displacement 0.003465 0.001200 NO Predicted change in Energy=-2.656373D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509418 4.644865 1.959503 2 6 0 -1.213245 3.552135 1.287884 3 1 0 -0.749103 5.301051 2.342338 4 1 0 -2.525669 4.930882 2.153883 5 1 0 -2.000290 2.916152 0.924697 6 6 0 0.190080 3.085094 0.990585 7 6 0 0.463292 1.671957 1.574351 8 1 0 0.905323 3.787796 1.403419 9 1 0 0.345893 3.052883 -0.084894 10 1 0 0.239721 1.675032 2.634660 11 1 0 1.520497 1.449732 1.456914 12 6 0 -0.344839 0.608072 0.872186 13 6 0 -1.260713 -0.145272 1.443804 14 1 0 -0.133337 0.486924 -0.177150 15 1 0 -1.807571 -0.887318 0.893762 16 1 0 -1.498645 -0.052980 2.487544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316377 0.000000 3 H 1.074812 2.094279 0.000000 4 H 1.073478 2.091256 1.824480 0.000000 5 H 2.073699 1.075090 3.043504 2.417862 0.000000 6 C 2.501995 1.508587 2.760392 3.483602 2.197863 7 C 3.588608 2.535332 3.902566 4.459858 2.835366 8 H 2.621978 2.134763 2.430768 3.693446 3.071078 9 H 3.186871 2.136512 3.484929 4.096934 2.557839 10 H 3.512155 2.729182 3.769779 4.298731 3.079285 11 H 4.431913 3.452827 4.557161 5.382901 3.850919 12 C 4.339839 3.097490 4.934453 5.008538 2.840864 13 C 4.824232 3.700998 5.543603 5.279362 3.191984 14 H 4.873126 3.564834 5.468345 5.559292 3.255876 15 H 5.641786 4.496366 6.443185 5.996251 3.808475 16 H 4.727441 3.810183 5.408192 5.099509 3.392622 6 7 8 9 10 6 C 0.000000 7 C 1.553185 0.000000 8 H 1.084340 2.168267 0.000000 9 H 1.087185 2.161904 1.751609 0.000000 10 H 2.166500 1.083628 2.534315 3.050528 0.000000 11 H 2.159139 1.086673 2.418231 2.515345 1.754489 12 C 2.536887 1.509292 3.457710 2.714814 2.141595 13 C 3.570080 2.508297 4.490252 3.891824 2.642526 14 H 2.866825 2.197276 3.804309 2.611956 3.075231 15 H 4.447476 3.488540 5.429202 4.595689 3.713188 16 H 3.865254 2.767404 4.658964 4.434652 2.455521 11 12 13 14 15 11 H 0.000000 12 C 2.128327 0.000000 13 C 3.206140 1.316472 0.000000 14 H 2.516412 1.077272 2.073195 0.000000 15 H 4.105482 2.091947 1.073421 2.416290 0.000000 16 H 3.526409 2.092280 1.074487 3.042393 1.825293 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 -2.538840 -0.682838 0.181127 2 6 0 -1.352952 -0.402466 -0.316780 3 1 0 -3.144080 0.062825 0.663714 4 1 0 -2.955982 -1.670409 0.125900 5 1 0 -0.772798 -1.175408 -0.787738 6 6 0 -0.702563 0.957642 -0.262602 7 6 0 0.659740 0.916076 0.482235 8 1 0 -1.362062 1.659598 0.235508 9 1 0 -0.535581 1.324914 -1.272156 10 1 0 0.515640 0.482348 1.464765 11 1 0 1.010017 1.936031 0.615865 12 6 0 1.697309 0.135573 -0.287329 13 6 0 2.276630 -0.969419 0.132762 14 1 0 1.955482 0.539734 -1.251962 15 1 0 3.008798 -1.485158 -0.458995 16 1 0 2.044622 -1.401880 1.088624 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0122853 1.9291349 1.6589943 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 217.6529843170 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= 9.80D-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= 1.000000 0.000107 0.000046 0.000122 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723103. 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) = -231.692661028 A.U. after 9 cycles NFock= 9 Conv=0.60D-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 0.000019943 -0.000057144 -0.000090241 2 6 0.000064064 -0.000039110 0.000170082 3 1 -0.000005425 -0.000007690 0.000001321 4 1 -0.000001876 0.000005166 0.000003450 5 1 0.000009001 0.000027337 -0.000044429 6 6 -0.000020437 0.000069332 -0.000020301 7 6 -0.000070840 -0.000047190 -0.000072704 8 1 -0.000019000 0.000055675 -0.000015651 9 1 0.000012406 -0.000001971 0.000012075 10 1 0.000000014 0.000004414 -0.000005522 11 1 0.000027071 0.000007712 0.000011923 12 6 -0.000013262 0.000033202 0.000057420 13 6 0.000051790 -0.000048073 0.000001594 14 1 -0.000000178 -0.000012628 0.000019278 15 1 -0.000046904 0.000005036 -0.000007437 16 1 -0.000006366 0.000005932 -0.000020859 ------------------------------------------------------------------- Cartesian Forces: Max 0.000170082 RMS 0.000042170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000095981 RMS 0.000027947 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -2.13D-06 DEPred=-2.66D-06 R= 8.03D-01 TightC=F SS= 1.41D+00 RLast= 1.75D-02 DXNew= 2.4000D+00 5.2366D-02 Trust test= 8.03D-01 RLast= 1.75D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00227 0.00256 0.00331 0.01365 0.01681 Eigenvalues --- 0.02678 0.02683 0.02850 0.03940 0.04395 Eigenvalues --- 0.04693 0.05391 0.05473 0.09120 0.09406 Eigenvalues --- 0.12265 0.12985 0.14703 0.15856 0.16001 Eigenvalues --- 0.16003 0.16023 0.16064 0.20286 0.21913 Eigenvalues --- 0.22686 0.23514 0.27658 0.29119 0.30981 Eigenvalues --- 0.36845 0.37164 0.37215 0.37229 0.37230 Eigenvalues --- 0.37230 0.37236 0.37312 0.37583 0.37758 Eigenvalues --- 0.54383 0.64274 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-1.28561294D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.76342 0.20304 0.02911 0.00443 Iteration 1 RMS(Cart)= 0.00103498 RMS(Int)= 0.00000094 Iteration 2 RMS(Cart)= 0.00000072 RMS(Int)= 0.00000073 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48759 -0.00010 -0.00016 0.00001 -0.00015 2.48744 R2 2.03110 -0.00001 0.00000 -0.00002 -0.00002 2.03108 R3 2.02858 0.00000 0.00002 -0.00001 0.00001 2.02859 R4 2.03163 -0.00001 0.00000 -0.00004 -0.00003 2.03159 R5 2.85082 -0.00009 -0.00003 -0.00026 -0.00029 2.85053 R6 2.93509 0.00003 0.00005 0.00009 0.00014 2.93523 R7 2.04911 0.00002 0.00012 -0.00011 0.00001 2.04912 R8 2.05448 -0.00001 0.00011 -0.00014 -0.00003 2.05445 R9 2.04776 -0.00001 0.00007 -0.00009 -0.00003 2.04773 R10 2.05351 0.00002 0.00005 0.00000 0.00005 2.05356 R11 2.85215 0.00000 0.00009 -0.00016 -0.00007 2.85208 R12 2.48777 0.00001 -0.00004 0.00002 -0.00002 2.48775 R13 2.03575 -0.00002 -0.00004 0.00001 -0.00003 2.03572 R14 2.02847 0.00002 0.00001 0.00004 0.00005 2.02852 R15 2.03049 -0.00002 0.00000 -0.00003 -0.00004 2.03045 A1 2.12864 0.00000 0.00006 -0.00008 -0.00002 2.12862 A2 2.12534 0.00001 0.00000 0.00005 0.00005 2.12539 A3 2.02920 0.00000 -0.00006 0.00003 -0.00003 2.02918 A4 2.09290 0.00000 0.00005 -0.00004 0.00001 2.09291 A5 2.17345 0.00001 0.00025 -0.00019 0.00005 2.17350 A6 2.01670 -0.00001 -0.00029 0.00025 -0.00004 2.01667 A7 1.95113 -0.00009 -0.00010 -0.00015 -0.00025 1.95089 A8 1.91551 -0.00001 0.00001 -0.00021 -0.00020 1.91531 A9 1.91499 0.00004 -0.00022 0.00034 0.00012 1.91511 A10 1.90762 0.00008 0.00048 -0.00010 0.00037 1.90799 A11 1.89614 0.00001 -0.00010 0.00014 0.00003 1.89618 A12 1.87684 -0.00002 -0.00007 0.00000 -0.00007 1.87677 A13 1.90592 -0.00002 0.00003 -0.00022 -0.00020 1.90573 A14 1.89292 -0.00001 -0.00004 0.00014 0.00010 1.89301 A15 1.95227 0.00004 -0.00013 0.00034 0.00021 1.95249 A16 1.88288 0.00000 0.00001 -0.00011 -0.00010 1.88278 A17 1.92490 -0.00002 -0.00015 0.00002 -0.00013 1.92477 A18 1.90338 0.00001 0.00028 -0.00018 0.00011 1.90349 A19 2.18202 0.00004 0.00012 0.00000 0.00013 2.18215 A20 2.01231 -0.00001 -0.00014 0.00013 0.00000 2.01231 A21 2.08884 -0.00003 0.00001 -0.00013 -0.00012 2.08872 A22 2.12648 0.00002 0.00020 -0.00012 0.00008 2.12656 A23 2.12549 -0.00001 -0.00014 0.00012 -0.00002 2.12547 A24 2.03121 -0.00001 -0.00006 0.00000 -0.00006 2.03115 D1 3.13539 0.00001 0.00018 0.00074 0.00091 3.13630 D2 0.01211 -0.00002 -0.00052 -0.00054 -0.00105 0.01105 D3 -0.00798 0.00002 0.00040 0.00058 0.00098 -0.00701 D4 -3.13126 -0.00002 -0.00029 -0.00070 -0.00099 -3.13225 D5 2.10981 0.00003 0.00014 -0.00009 0.00005 2.10986 D6 -0.00986 0.00000 -0.00041 0.00029 -0.00012 -0.00998 D7 -2.06856 0.00001 -0.00021 0.00022 0.00001 -2.06855 D8 -1.01420 0.00000 -0.00053 -0.00131 -0.00184 -1.01603 D9 -3.13386 -0.00003 -0.00108 -0.00093 -0.00201 -3.13587 D10 1.09062 -0.00003 -0.00087 -0.00100 -0.00188 1.08875 D11 -0.95328 0.00000 -0.00010 -0.00086 -0.00096 -0.95424 D12 -3.00094 0.00001 -0.00010 -0.00068 -0.00078 -3.00172 D13 1.18239 -0.00001 -0.00035 -0.00076 -0.00111 1.18128 D14 1.17094 -0.00002 0.00018 -0.00130 -0.00112 1.16982 D15 -0.87672 0.00000 0.00018 -0.00111 -0.00094 -0.87766 D16 -2.97658 -0.00003 -0.00007 -0.00120 -0.00127 -2.97785 D17 -3.06905 0.00000 0.00031 -0.00128 -0.00097 -3.07002 D18 1.16647 0.00002 0.00031 -0.00110 -0.00079 1.16568 D19 -0.93338 -0.00001 0.00006 -0.00118 -0.00112 -0.93451 D20 -2.04610 0.00001 0.00042 -0.00007 0.00036 -2.04575 D21 1.08966 0.00001 0.00027 0.00018 0.00045 1.09010 D22 0.07869 0.00000 0.00027 -0.00010 0.00016 0.07885 D23 -3.06874 0.00000 0.00011 0.00014 0.00026 -3.06848 D24 2.14335 0.00000 0.00036 -0.00034 0.00003 2.14338 D25 -1.00408 0.00000 0.00021 -0.00009 0.00012 -1.00396 D26 3.13961 -0.00003 -0.00061 -0.00011 -0.00072 3.13890 D27 -0.00608 0.00001 0.00001 0.00021 0.00022 -0.00586 D28 0.00409 -0.00003 -0.00045 -0.00036 -0.00081 0.00328 D29 3.14159 0.00001 0.00018 -0.00005 0.00013 -3.14147 Item Value Threshold Converged? Maximum Force 0.000096 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.004021 0.001800 NO RMS Displacement 0.001035 0.001200 YES Predicted change in Energy=-2.338722D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509731 4.643953 1.959690 2 6 0 -1.212969 3.551675 1.287750 3 1 0 -0.749750 5.299785 2.343765 4 1 0 -2.526147 4.929987 2.153204 5 1 0 -1.999688 2.916460 0.922570 6 6 0 0.190449 3.085318 0.990582 7 6 0 0.463697 1.671947 1.573954 8 1 0 0.905187 3.788313 1.403809 9 1 0 0.346614 3.053556 -0.084841 10 1 0 0.240658 1.675070 2.634361 11 1 0 1.520834 1.449498 1.456102 12 6 0 -0.345052 0.608194 0.872381 13 6 0 -1.260900 -0.144846 1.444415 14 1 0 -0.134012 0.486736 -0.176996 15 1 0 -1.808676 -0.886398 0.894565 16 1 0 -1.498536 -0.052242 2.488174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316298 0.000000 3 H 1.074802 2.094188 0.000000 4 H 1.073483 2.091217 1.824459 0.000000 5 H 2.073622 1.075073 3.043415 2.417832 0.000000 6 C 2.501823 1.508436 2.760242 3.483444 2.197689 7 C 3.588318 2.535054 3.902085 4.459767 2.835733 8 H 2.621631 2.134491 2.430407 3.693110 3.070833 9 H 3.186767 2.136452 3.485065 4.096656 2.557109 10 H 3.511881 2.729110 3.768808 4.298977 3.080654 11 H 4.431982 3.452705 4.557215 5.383105 3.851066 12 C 4.338901 3.096755 4.933535 5.007552 2.840498 13 C 4.822864 3.700150 5.542031 5.277989 3.192135 14 H 4.872420 3.564194 5.467980 5.558293 3.254743 15 H 5.639915 4.495104 6.441301 5.994103 3.807755 16 H 4.725851 3.809303 5.406082 5.098117 3.393444 6 7 8 9 10 6 C 0.000000 7 C 1.553256 0.000000 8 H 1.084347 2.168610 0.000000 9 H 1.087167 2.161979 1.751556 0.000000 10 H 2.166410 1.083614 2.534099 3.050494 0.000000 11 H 2.159292 1.086698 2.419053 2.515214 1.754432 12 C 2.537100 1.509255 3.458131 2.715598 2.141461 13 C 3.570202 2.508337 4.490359 3.892621 2.642488 14 H 2.867254 2.197227 3.805166 2.613056 3.075101 15 H 4.447500 3.488607 5.429301 4.596493 3.713190 16 H 3.865196 2.767487 4.658712 4.435196 2.455560 11 12 13 14 15 11 H 0.000000 12 C 2.128392 0.000000 13 C 3.206261 1.316461 0.000000 14 H 2.516433 1.077257 2.073100 0.000000 15 H 4.105773 2.092007 1.073449 2.416245 0.000000 16 H 3.526612 2.092245 1.074467 3.042294 1.825265 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 -2.538034 -0.683393 0.181306 2 6 0 -1.352524 -0.402242 -0.316850 3 1 0 -3.143090 0.061577 0.665173 4 1 0 -2.955099 -1.670947 0.125109 5 1 0 -0.772882 -1.174290 -0.789860 6 6 0 -0.702842 0.958028 -0.262460 7 6 0 0.659780 0.916492 0.481948 8 1 0 -1.362718 1.659381 0.236014 9 1 0 -0.536330 1.325810 -1.271886 10 1 0 0.515741 0.483149 1.464641 11 1 0 1.010301 1.936428 0.615276 12 6 0 1.697061 0.135396 -0.287330 13 6 0 2.276085 -0.969652 0.132990 14 1 0 1.955436 0.539191 -1.252044 15 1 0 3.007622 -1.486172 -0.458918 16 1 0 2.043858 -1.401904 1.088871 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086490 1.9299747 1.6594346 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 217.6622610520 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= 9.80D-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= 1.000000 -0.000015 -0.000015 -0.000015 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4723103. 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) = -231.692661204 A.U. after 8 cycles NFock= 8 Conv=0.45D-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 -0.000009587 0.000006568 0.000001221 2 6 0.000000658 0.000010591 -0.000057598 3 1 0.000000270 -0.000000595 0.000007419 4 1 0.000001235 -0.000002680 0.000010079 5 1 -0.000005450 -0.000009846 0.000018606 6 6 0.000008158 -0.000010337 0.000021981 7 6 -0.000001648 -0.000012966 -0.000010456 8 1 0.000015765 0.000001902 0.000001889 9 1 -0.000007164 -0.000003047 -0.000001761 10 1 -0.000002009 0.000004304 0.000010321 11 1 0.000010032 0.000010122 0.000000800 12 6 0.000007541 0.000021157 -0.000003180 13 6 -0.000015264 -0.000006400 -0.000001699 14 1 -0.000002656 -0.000002116 -0.000000091 15 1 0.000000512 -0.000005309 0.000003587 16 1 -0.000000393 -0.000001350 -0.000001117 ------------------------------------------------------------------- Cartesian Forces: Max 0.000057598 RMS 0.000011763 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000018340 RMS 0.000006658 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -1.76D-07 DEPred=-2.34D-07 R= 7.53D-01 Trust test= 7.53D-01 RLast= 5.14D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00225 0.00256 0.00334 0.01537 0.01958 Eigenvalues --- 0.02676 0.02777 0.02931 0.03987 0.04328 Eigenvalues --- 0.04714 0.05361 0.05476 0.09055 0.09467 Eigenvalues --- 0.12292 0.13151 0.14604 0.15748 0.15977 Eigenvalues --- 0.16003 0.16011 0.16044 0.20073 0.21990 Eigenvalues --- 0.22282 0.23323 0.27842 0.29073 0.31083 Eigenvalues --- 0.36853 0.37158 0.37221 0.37230 0.37230 Eigenvalues --- 0.37234 0.37248 0.37289 0.37444 0.37877 Eigenvalues --- 0.54138 0.64571 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-1.01412850D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.71910 0.22484 0.05255 0.00412 -0.00060 Iteration 1 RMS(Cart)= 0.00032594 RMS(Int)= 0.00000011 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48744 0.00001 0.00001 -0.00001 0.00000 2.48744 R2 2.03108 0.00000 0.00001 0.00000 0.00000 2.03109 R3 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R4 2.03159 0.00000 0.00001 0.00000 0.00001 2.03160 R5 2.85053 0.00001 0.00007 -0.00009 -0.00002 2.85052 R6 2.93523 -0.00001 -0.00002 0.00001 -0.00001 2.93522 R7 2.04912 0.00001 0.00003 0.00000 0.00003 2.04915 R8 2.05445 0.00000 0.00004 -0.00003 0.00000 2.05445 R9 2.04773 0.00001 0.00003 0.00000 0.00002 2.04776 R10 2.05356 0.00001 0.00000 0.00002 0.00002 2.05358 R11 2.85208 0.00000 0.00005 -0.00006 -0.00001 2.85207 R12 2.48775 0.00002 0.00000 0.00002 0.00002 2.48777 R13 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R14 2.02852 0.00000 -0.00001 0.00002 0.00001 2.02853 R15 2.03045 0.00000 0.00001 -0.00001 0.00000 2.03045 A1 2.12862 0.00000 0.00002 -0.00001 0.00001 2.12863 A2 2.12539 0.00000 -0.00001 0.00003 0.00002 2.12541 A3 2.02918 0.00000 -0.00001 -0.00002 -0.00003 2.02914 A4 2.09291 -0.00001 0.00000 -0.00003 -0.00003 2.09288 A5 2.17350 0.00000 0.00005 -0.00001 0.00004 2.17353 A6 2.01667 0.00000 -0.00006 0.00004 -0.00001 2.01665 A7 1.95089 -0.00001 0.00003 -0.00011 -0.00008 1.95081 A8 1.91531 0.00001 0.00007 0.00002 0.00009 1.91541 A9 1.91511 0.00000 -0.00008 0.00004 -0.00004 1.91507 A10 1.90799 0.00000 0.00001 0.00004 0.00005 1.90804 A11 1.89618 0.00000 -0.00004 0.00002 -0.00003 1.89615 A12 1.87677 0.00000 0.00001 -0.00001 0.00000 1.87678 A13 1.90573 0.00000 0.00006 -0.00010 -0.00004 1.90569 A14 1.89301 -0.00001 -0.00005 0.00002 -0.00003 1.89298 A15 1.95249 -0.00001 -0.00007 0.00004 -0.00003 1.95245 A16 1.88278 0.00000 0.00004 -0.00004 -0.00001 1.88277 A17 1.92477 0.00000 0.00001 0.00002 0.00002 1.92479 A18 1.90349 0.00001 0.00002 0.00007 0.00009 1.90359 A19 2.18215 0.00001 0.00002 0.00003 0.00005 2.18220 A20 2.01231 0.00000 -0.00005 0.00004 -0.00001 2.01229 A21 2.08872 -0.00001 0.00003 -0.00007 -0.00004 2.08868 A22 2.12656 0.00000 0.00002 0.00001 0.00004 2.12659 A23 2.12547 0.00000 -0.00002 0.00002 0.00000 2.12547 A24 2.03115 0.00000 0.00000 -0.00003 -0.00004 2.03111 D1 3.13630 -0.00001 -0.00021 -0.00034 -0.00055 3.13575 D2 0.01105 0.00000 0.00021 0.00004 0.00025 0.01130 D3 -0.00701 0.00000 -0.00016 0.00000 -0.00016 -0.00717 D4 -3.13225 0.00002 0.00026 0.00038 0.00064 -3.13161 D5 2.10986 -0.00001 -0.00028 -0.00038 -0.00066 2.10920 D6 -0.00998 -0.00001 -0.00036 -0.00037 -0.00073 -0.01071 D7 -2.06855 -0.00001 -0.00037 -0.00040 -0.00077 -2.06932 D8 -1.01603 0.00001 0.00012 -0.00002 0.00011 -1.01593 D9 -3.13587 0.00001 0.00004 -0.00001 0.00003 -3.13584 D10 1.08875 0.00000 0.00004 -0.00004 0.00000 1.08874 D11 -0.95424 -0.00001 0.00024 -0.00027 -0.00003 -0.95426 D12 -3.00172 0.00000 0.00019 -0.00017 0.00003 -3.00169 D13 1.18128 -0.00001 0.00024 -0.00029 -0.00005 1.18123 D14 1.16982 0.00000 0.00036 -0.00028 0.00008 1.16990 D15 -0.87766 0.00001 0.00031 -0.00018 0.00013 -0.87753 D16 -2.97785 0.00000 0.00036 -0.00031 0.00005 -2.97780 D17 -3.07002 0.00000 0.00036 -0.00026 0.00009 -3.06993 D18 1.16568 0.00001 0.00031 -0.00016 0.00015 1.16583 D19 -0.93451 0.00000 0.00036 -0.00029 0.00007 -0.93444 D20 -2.04575 0.00000 -0.00017 0.00016 -0.00001 -2.04576 D21 1.09010 0.00000 -0.00024 0.00033 0.00009 1.09020 D22 0.07885 0.00000 -0.00013 0.00006 -0.00007 0.07879 D23 -3.06848 0.00000 -0.00020 0.00024 0.00003 -3.06845 D24 2.14338 0.00000 -0.00007 0.00006 -0.00001 2.14337 D25 -1.00396 0.00001 -0.00014 0.00024 0.00009 -1.00386 D26 3.13890 0.00000 0.00003 0.00008 0.00011 3.13901 D27 -0.00586 0.00000 -0.00003 0.00008 0.00004 -0.00581 D28 0.00328 0.00000 0.00010 -0.00010 0.00000 0.00328 D29 -3.14147 0.00000 0.00004 -0.00010 -0.00007 -3.14154 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.001066 0.001800 YES RMS Displacement 0.000326 0.001200 YES Predicted change in Energy=-2.568607D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3163 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0748 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0735 -DE/DX = 0.0 ! ! R4 R(2,5) 1.0751 -DE/DX = 0.0 ! ! R5 R(2,6) 1.5084 -DE/DX = 0.0 ! ! R6 R(6,7) 1.5533 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0843 -DE/DX = 0.0 ! ! R8 R(6,9) 1.0872 -DE/DX = 0.0 ! ! R9 R(7,10) 1.0836 -DE/DX = 0.0 ! ! R10 R(7,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(7,12) 1.5093 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0773 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 121.961 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7757 -DE/DX = 0.0 ! ! A3 A(3,1,4) 116.2632 -DE/DX = 0.0 ! ! A4 A(1,2,5) 119.9151 -DE/DX = 0.0 ! ! A5 A(1,2,6) 124.5323 -DE/DX = 0.0 ! ! A6 A(5,2,6) 115.5465 -DE/DX = 0.0 ! ! A7 A(2,6,7) 111.7776 -DE/DX = 0.0 ! ! A8 A(2,6,8) 109.7393 -DE/DX = 0.0 ! ! A9 A(2,6,9) 109.7278 -DE/DX = 0.0 ! ! A10 A(7,6,8) 109.3199 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.6429 -DE/DX = 0.0 ! ! A12 A(8,6,9) 107.5313 -DE/DX = 0.0 ! ! A13 A(6,7,10) 109.1902 -DE/DX = 0.0 ! ! A14 A(6,7,11) 108.4616 -DE/DX = 0.0 ! ! A15 A(6,7,12) 111.8692 -DE/DX = 0.0 ! ! A16 A(10,7,11) 107.8754 -DE/DX = 0.0 ! ! A17 A(10,7,12) 110.2812 -DE/DX = 0.0 ! ! A18 A(11,7,12) 109.0621 -DE/DX = 0.0 ! ! A19 A(7,12,13) 125.0279 -DE/DX = 0.0 ! ! A20 A(7,12,14) 115.2967 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6746 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8428 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7806 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3763 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 179.6968 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) 0.6333 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) -0.4014 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) -179.4649 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 120.8859 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) -0.5717 -DE/DX = 0.0 ! ! D7 D(1,2,6,9) -118.5191 -DE/DX = 0.0 ! ! D8 D(5,2,6,7) -58.2145 -DE/DX = 0.0 ! ! D9 D(5,2,6,8) -179.672 -DE/DX = 0.0 ! ! D10 D(5,2,6,9) 62.3806 -DE/DX = 0.0 ! ! D11 D(2,6,7,10) -54.6738 -DE/DX = 0.0 ! ! D12 D(2,6,7,11) -171.9858 -DE/DX = 0.0 ! ! D13 D(2,6,7,12) 67.6822 -DE/DX = 0.0 ! ! D14 D(8,6,7,10) 67.0258 -DE/DX = 0.0 ! ! D15 D(8,6,7,11) -50.2862 -DE/DX = 0.0 ! ! D16 D(8,6,7,12) -170.6183 -DE/DX = 0.0 ! ! D17 D(9,6,7,10) -175.8993 -DE/DX = 0.0 ! ! D18 D(9,6,7,11) 66.7887 -DE/DX = 0.0 ! ! D19 D(9,6,7,12) -53.5434 -DE/DX = 0.0 ! ! D20 D(6,7,12,13) -117.2126 -DE/DX = 0.0 ! ! D21 D(6,7,12,14) 62.4583 -DE/DX = 0.0 ! ! D22 D(10,7,12,13) 4.518 -DE/DX = 0.0 ! ! D23 D(10,7,12,14) -175.8111 -DE/DX = 0.0 ! ! D24 D(11,7,12,13) 122.8065 -DE/DX = 0.0 ! ! D25 D(11,7,12,14) -57.5227 -DE/DX = 0.0 ! ! D26 D(7,12,13,15) 179.8457 -DE/DX = 0.0 ! ! D27 D(7,12,13,16) -0.3356 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1881 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9931 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.509731 4.643953 1.959690 2 6 0 -1.212969 3.551675 1.287750 3 1 0 -0.749750 5.299785 2.343765 4 1 0 -2.526147 4.929987 2.153204 5 1 0 -1.999688 2.916460 0.922570 6 6 0 0.190449 3.085318 0.990582 7 6 0 0.463697 1.671947 1.573954 8 1 0 0.905187 3.788313 1.403809 9 1 0 0.346614 3.053556 -0.084841 10 1 0 0.240658 1.675070 2.634361 11 1 0 1.520834 1.449498 1.456102 12 6 0 -0.345052 0.608194 0.872381 13 6 0 -1.260900 -0.144846 1.444415 14 1 0 -0.134012 0.486736 -0.176996 15 1 0 -1.808676 -0.886398 0.894565 16 1 0 -1.498536 -0.052242 2.488174 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.316298 0.000000 3 H 1.074802 2.094188 0.000000 4 H 1.073483 2.091217 1.824459 0.000000 5 H 2.073622 1.075073 3.043415 2.417832 0.000000 6 C 2.501823 1.508436 2.760242 3.483444 2.197689 7 C 3.588318 2.535054 3.902085 4.459767 2.835733 8 H 2.621631 2.134491 2.430407 3.693110 3.070833 9 H 3.186767 2.136452 3.485065 4.096656 2.557109 10 H 3.511881 2.729110 3.768808 4.298977 3.080654 11 H 4.431982 3.452705 4.557215 5.383105 3.851066 12 C 4.338901 3.096755 4.933535 5.007552 2.840498 13 C 4.822864 3.700150 5.542031 5.277989 3.192135 14 H 4.872420 3.564194 5.467980 5.558293 3.254743 15 H 5.639915 4.495104 6.441301 5.994103 3.807755 16 H 4.725851 3.809303 5.406082 5.098117 3.393444 6 7 8 9 10 6 C 0.000000 7 C 1.553256 0.000000 8 H 1.084347 2.168610 0.000000 9 H 1.087167 2.161979 1.751556 0.000000 10 H 2.166410 1.083614 2.534099 3.050494 0.000000 11 H 2.159292 1.086698 2.419053 2.515214 1.754432 12 C 2.537100 1.509255 3.458131 2.715598 2.141461 13 C 3.570202 2.508337 4.490359 3.892621 2.642488 14 H 2.867254 2.197227 3.805166 2.613056 3.075101 15 H 4.447500 3.488607 5.429301 4.596493 3.713190 16 H 3.865196 2.767487 4.658712 4.435196 2.455560 11 12 13 14 15 11 H 0.000000 12 C 2.128392 0.000000 13 C 3.206261 1.316461 0.000000 14 H 2.516433 1.077257 2.073100 0.000000 15 H 4.105773 2.092007 1.073449 2.416245 0.000000 16 H 3.526612 2.092245 1.074467 3.042294 1.825265 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 -2.538034 -0.683393 0.181306 2 6 0 -1.352524 -0.402242 -0.316850 3 1 0 -3.143090 0.061577 0.665173 4 1 0 -2.955099 -1.670947 0.125109 5 1 0 -0.772882 -1.174290 -0.789860 6 6 0 -0.702842 0.958028 -0.262460 7 6 0 0.659780 0.916492 0.481948 8 1 0 -1.362718 1.659381 0.236014 9 1 0 -0.536330 1.325810 -1.271886 10 1 0 0.515741 0.483149 1.464641 11 1 0 1.010301 1.936428 0.615276 12 6 0 1.697061 0.135396 -0.287330 13 6 0 2.276085 -0.969652 0.132990 14 1 0 1.955436 0.539191 -1.252044 15 1 0 3.007622 -1.486172 -0.458918 16 1 0 2.043858 -1.401904 1.088871 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0086490 1.9299747 1.6594346 ********************************************************************** 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 -- -11.17352 -11.16857 -11.16830 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65286 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46477 -0.36990 -0.35246 Alpha virt. eigenvalues -- 0.18423 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35808 0.36382 0.37592 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43553 0.50523 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86676 0.87430 0.94277 Alpha virt. eigenvalues -- 0.95011 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08676 1.10367 1.11575 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31553 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40323 1.43621 Alpha virt. eigenvalues -- 1.44694 1.53728 1.59667 1.63879 1.66023 Alpha virt. eigenvalues -- 1.73926 1.77061 2.01326 2.08155 2.32997 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195729 0.544575 0.399800 0.396779 -0.038965 -0.080362 2 C 0.544575 5.290708 -0.054821 -0.051776 0.394986 0.265647 3 H 0.399800 -0.054821 0.472540 -0.021970 0.002189 -0.001840 4 H 0.396779 -0.051776 -0.021970 0.467841 -0.001941 0.002671 5 H -0.038965 0.394986 0.002189 -0.001941 0.441876 -0.039532 6 C -0.080362 0.265647 -0.001840 0.002671 -0.039532 5.462602 7 C 0.000544 -0.090448 0.000012 -0.000070 -0.001728 0.248865 8 H 0.001974 -0.050626 0.002397 0.000058 0.002173 0.393966 9 H 0.000660 -0.048369 0.000083 -0.000066 -0.000046 0.383749 10 H 0.000861 -0.000313 0.000046 -0.000011 0.000339 -0.041339 11 H -0.000026 0.004085 -0.000001 0.000001 0.000020 -0.044831 12 C 0.000198 -0.000168 -0.000001 0.000001 0.004259 -0.091464 13 C 0.000054 0.000110 0.000000 0.000000 0.001673 0.000615 14 H 0.000000 0.000154 0.000000 0.000000 0.000078 0.000038 15 H 0.000000 0.000002 0.000000 0.000000 0.000035 -0.000071 16 H 0.000004 0.000066 0.000000 0.000000 0.000050 0.000001 7 8 9 10 11 12 1 C 0.000544 0.001974 0.000660 0.000861 -0.000026 0.000198 2 C -0.090448 -0.050626 -0.048369 -0.000313 0.004085 -0.000168 3 H 0.000012 0.002397 0.000083 0.000046 -0.000001 -0.000001 4 H -0.000070 0.000058 -0.000066 -0.000011 0.000001 0.000001 5 H -0.001728 0.002173 -0.000046 0.000339 0.000020 0.004259 6 C 0.248865 0.393966 0.383749 -0.041339 -0.044831 -0.091464 7 C 5.455926 -0.037509 -0.048713 0.388733 0.386852 0.270163 8 H -0.037509 0.491681 -0.023284 -0.000745 -0.002192 0.003525 9 H -0.048713 -0.023284 0.514247 0.003157 -0.000458 -0.001453 10 H 0.388733 -0.000745 0.003157 0.489418 -0.021922 -0.048858 11 H 0.386852 -0.002192 -0.000458 -0.021922 0.503833 -0.048704 12 C 0.270163 0.003525 -0.001453 -0.048858 -0.048704 5.288898 13 C -0.078907 -0.000048 0.000180 0.001850 0.001060 0.541977 14 H -0.040631 -0.000037 0.001978 0.002209 -0.000654 0.397757 15 H 0.002579 0.000001 0.000000 0.000054 -0.000063 -0.051582 16 H -0.001787 0.000000 0.000006 0.002248 0.000055 -0.054379 13 14 15 16 1 C 0.000054 0.000000 0.000000 0.000004 2 C 0.000110 0.000154 0.000002 0.000066 3 H 0.000000 0.000000 0.000000 0.000000 4 H 0.000000 0.000000 0.000000 0.000000 5 H 0.001673 0.000078 0.000035 0.000050 6 C 0.000615 0.000038 -0.000071 0.000001 7 C -0.078907 -0.040631 0.002579 -0.001787 8 H -0.000048 -0.000037 0.000001 0.000000 9 H 0.000180 0.001978 0.000000 0.000006 10 H 0.001850 0.002209 0.000054 0.002248 11 H 0.001060 -0.000654 -0.000063 0.000055 12 C 0.541977 0.397757 -0.051582 -0.054379 13 C 5.195652 -0.041055 0.395995 0.399411 14 H -0.041055 0.460404 -0.002096 0.002299 15 H 0.395995 -0.002096 0.466347 -0.021368 16 H 0.399411 0.002299 -0.021368 0.464950 Mulliken charges: 1 1 C -0.421825 2 C -0.203812 3 H 0.201568 4 H 0.208482 5 H 0.234535 6 C -0.458715 7 C -0.453880 8 H 0.218668 9 H 0.218329 10 H 0.224273 11 H 0.222945 12 C -0.210168 13 C -0.418567 14 H 0.219557 15 H 0.210166 16 H 0.208445 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.011775 2 C 0.030723 6 C -0.021718 7 C -0.006662 12 C 0.009388 13 C 0.000044 Electronic spatial extent (au): = 772.0836 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1584 Y= 0.2969 Z= -0.0522 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0481 YY= -37.4387 ZZ= -39.2183 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1464 YY= 1.4630 ZZ= -0.3166 XY= -0.8906 XZ= -2.0989 YZ= -0.1628 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7619 YYY= -0.4723 ZZZ= -0.0868 XYY= -0.1311 XXY= -4.9273 XXZ= 1.0508 XZZ= 4.0094 YZZ= 0.8153 YYZ= 0.1306 XYZ= -1.8108 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9149 YYYY= -212.8810 ZZZZ= -89.9879 XXXY= -11.2246 XXXZ= -30.2677 YYYX= 2.8063 YYYZ= 1.4244 ZZZX= -2.5737 ZZZY= -2.9701 XXYY= -148.5413 XXZZ= -145.8889 YYZZ= -50.9554 XXYZ= 1.3043 YYXZ= 0.0240 ZZXY= -3.3567 N-N= 2.176622610520D+02 E-N=-9.735414222435D+02 KE= 2.312811750580D+02 1\1\GINC-CX1-29-10-1\FOpt\RHF\3-21G\C6H10\SCAN-USER-1\13-Mar-2014\0\\# opt hf/3-21g geom=connectivity\\OPt_3-21G_3Gauchehexadiene\\0,1\C,-1. 5097309255,4.6439526316,1.9596895687\C,-1.2129690874,3.5516752505,1.28 77501398\H,-0.7497500832,5.2997845253,2.3437645881\H,-2.5261471627,4.9 299868675,2.1532039089\H,-1.9996881289,2.9164598731,0.9225696782\C,0.1 904487076,3.085318422,0.9905824355\C,0.4636971426,1.6719471222,1.57395 4088\H,0.9051865882,3.7883133148,1.4038090402\H,0.3466139276,3.0535561 02,-0.0848406337\H,0.2406576215,1.6750698635,2.6343614134\H,1.52083423 11,1.4494976743,1.456102036\C,-0.3450523274,0.6081942654,0.8723811888\ C,-1.260899637,-0.1448462984,1.44441456\H,-0.1340121842,0.4867358369,- 0.1769956888\H,-1.8086764573,-0.8863980981,0.8945651859\H,-1.498536334 8,-0.0522422425,2.4881737409\\Version=ES64L-G09RevD.01\State=1-A\HF=-2 31.6926612\RMSD=4.542e-09\RMSF=1.176e-05\Dipole=0.115789,-0.0443963,-0 .0507519\Quadrupole=0.7315014,-0.895221,0.1637195,1.2174234,-0.411101, 1.2400776\PG=C01 [X(C6H10)]\\@ NOBODY LOSES ALL THE TIME I HAD AN UNCLE NAMED SOL WHO WAS A BORN FAILURE AND NEARLY EVERYBODY SAID HE SHOULD HAVE GONE INTO VAUDEVILLE PERHAPS BECAUSE MY UNCLE SOL COULD SING MCCANN HE WAS A DIVER ON XMAS EVE LIKE HELL ITSELF WHICH MAY OR MAY NOT ACCOUNT FOR THE FACT THAT MY UNCLE SOL INDULGED IN THAT POSSIBLY MOST INEXCUSABLE OF ALL TO USE A HIGHFALOOTIN PHRASE LUXURIES THAT IS OR TO WIT FARMING AND BE IT NEEDLESSLY ADDED MY UNCLE SOL'S FARM FAILED BECAUSE THE CHICKENS ATE THE VEGETABLES SO MY UNCLE SOL HAD A CHICKEN FARM TILL THE SKUNKS ATE THE CHICKENS WHEN MY UNCLE SOL HAD A SKUNK FARM BUT THE SKUNKS CAUGHT COLD AND DIED AND SO MY UNCLE SOL IMITATED THE SKUNKS IN A SUBTLE MANNER OR BY DROWNING HIMSELF IN THE WATERTANK BUT SOMEBODY WHO'D GIVEN MY UNCLE SOL A VICTOR VICTROLA AND RECORDS WHILE HE LIVED PRESENTED TO HIM UPON THE AUSPICIOUS OCCASION OF HIS DECEASE A SCRUMPTIOUS NOT TO MENTION SPLENDIFEROUS FUNERAL WITH TALL BOYS IN BLACK GLOVES AND FLOWERS AND EVERYTHING AND I REMEMBER WE ALL CRIED LIKE THE MISSOURI WHEN MY UNCLE SOL'S COFFIN LURCHED BECAUSE SOMEBODY PRESSED A BUTTON (AND DOWN WENT MY UNCLE SOL AND STARTED A WORM FARM) E. E. CUMMINGS Job cpu time: 0 days 0 hours 1 minutes 3.1 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Mar 13 20:08:37 2014.