Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 8156. 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: EM64W-G09RevD.01 13-Apr-2013 12-Oct-2015 ****************************************** %chk=L:\GaussView\tereact_gauche2.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 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=1,75=-5/1,2,3; 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=1,75=-5/1,2,3; 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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -7.00956 -11.87733 2.04315 H -6.4428 -12.76568 1.85739 H -8.07875 -11.91743 2.05441 C -6.37322 -10.70141 2.26415 H -6.93999 -9.81305 2.44992 C -4.83439 -10.64369 2.24794 H -4.49944 -9.87167 2.90876 H -4.43878 -11.58457 2.56911 C -4.34701 -10.34296 0.81839 H -4.74262 -9.40209 0.49722 H -4.68195 -11.11499 0.15756 C -2.80818 -10.28525 0.80217 H -2.24337 -10.87499 1.49362 C -2.16936 -9.48754 -0.08785 H -2.73417 -8.8978 -0.7793 H -1.10017 -9.44744 -0.09911 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 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(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 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(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0001 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -179.9999 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -150.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -30.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) 90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) 30.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) 150.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) -90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 180.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) 30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) -150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 180.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -180.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0 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 -7.009563 -11.877329 2.043147 2 1 0 -6.442797 -12.765681 1.857388 3 1 0 -8.078752 -11.917428 2.054413 4 6 0 -6.373222 -10.701406 2.264153 5 1 0 -6.939987 -9.813054 2.449915 6 6 0 -4.834389 -10.643693 2.247939 7 1 0 -4.499443 -9.871669 2.908763 8 1 0 -4.438781 -11.584567 2.569109 9 6 0 -4.347008 -10.342964 0.818386 10 1 0 -4.742617 -9.402090 0.497215 11 1 0 -4.681955 -11.114989 0.157561 12 6 0 -2.808176 -10.285252 0.802171 13 1 0 -2.243366 -10.874987 1.493620 14 6 0 -2.169357 -9.487539 -0.087848 15 1 0 -2.734167 -8.897803 -0.779297 16 1 0 -1.100168 -9.447440 -0.099114 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 3.327561 3.641061 4.210284 2.148263 2.483995 8 H 2.640315 2.432624 3.691219 2.148263 3.067328 9 C 3.308098 3.367702 4.234691 2.514809 3.109057 10 H 3.695370 4.006798 4.458877 2.732978 2.968226 11 H 3.091012 2.952078 3.972428 2.732978 3.471114 12 C 4.661157 4.525095 5.657833 3.875582 4.473243 13 H 4.901356 4.619770 5.954233 4.204707 4.909221 14 C 5.803432 5.726469 6.739034 4.967682 5.413420 15 H 5.926447 5.972146 6.761112 5.075263 5.380932 16 H 6.739034 6.586525 7.709678 5.912915 6.382375 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 2.732978 1.540000 2.148263 13 H 2.708485 2.845902 2.545589 2.272510 3.067328 14 C 3.727598 3.815302 4.075197 2.509019 2.640315 15 H 4.077159 4.203142 4.619116 2.691159 2.432624 16 H 4.569911 4.558768 4.778395 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096368 2.105120 3.052261 1.070000 0.000000 16 H 3.959267 2.105120 2.425200 1.070000 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 2.786302 -0.299737 -0.481541 2 1 0 2.517311 -0.073236 -1.492106 3 1 0 3.721945 -0.773971 -0.270415 4 6 0 1.941959 0.014028 0.530982 5 1 0 2.210951 -0.212470 1.541548 6 6 0 0.595332 0.696569 0.227119 7 1 0 0.315466 1.316776 1.052902 8 1 0 0.690383 1.296755 -0.653586 9 6 0 -0.485301 -0.377345 0.002302 10 1 0 -0.580352 -0.977531 0.883007 11 1 0 -0.205435 -0.997552 -0.823481 12 6 0 -1.831928 0.305196 -0.301561 13 1 0 -1.851154 1.256320 -0.791349 14 6 0 -2.992610 -0.298808 0.051376 15 1 0 -2.973384 -1.249933 0.541164 16 1 0 -3.928254 0.175424 -0.159750 --------------------------------------------------------------------- Rotational constants (GHZ): 13.7926537 1.3899082 1.3739648 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.4955645982 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= 9.38D-03 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=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 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=4722493. 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) = -231.681601362 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17793 -11.17662 -11.16580 -11.16496 -11.16074 Alpha occ. eigenvalues -- -11.15931 -1.09411 -1.04126 -0.96917 -0.85968 Alpha occ. eigenvalues -- -0.76614 -0.75412 -0.65818 -0.62987 -0.61174 Alpha occ. eigenvalues -- -0.57092 -0.55844 -0.52154 -0.50214 -0.49563 Alpha occ. eigenvalues -- -0.45929 -0.35651 -0.34802 Alpha virt. eigenvalues -- 0.17283 0.18593 0.28247 0.29655 0.30385 Alpha virt. eigenvalues -- 0.31334 0.33035 0.35136 0.36800 0.37259 Alpha virt. eigenvalues -- 0.38891 0.40052 0.45470 0.48680 0.51757 Alpha virt. eigenvalues -- 0.56786 0.57710 0.86749 0.90757 0.94198 Alpha virt. eigenvalues -- 0.95248 0.98243 0.99559 1.01932 1.04224 Alpha virt. eigenvalues -- 1.06356 1.09526 1.10121 1.10249 1.13164 Alpha virt. eigenvalues -- 1.19268 1.20320 1.30738 1.31500 1.33971 Alpha virt. eigenvalues -- 1.36654 1.38230 1.39160 1.41018 1.41265 Alpha virt. eigenvalues -- 1.45967 1.47229 1.62350 1.65425 1.69317 Alpha virt. eigenvalues -- 1.75338 1.78039 1.98634 2.11070 2.22746 Alpha virt. eigenvalues -- 2.54810 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.223704 0.400369 0.394095 0.527232 -0.039408 -0.091347 2 H 0.400369 0.463758 -0.018896 -0.054272 0.001969 -0.002014 3 H 0.394095 -0.018896 0.462690 -0.050282 -0.001317 0.002514 4 C 0.527232 -0.054272 -0.050282 5.292465 0.399640 0.283644 5 H -0.039408 0.001969 -0.001317 0.399640 0.443607 -0.030773 6 C -0.091347 -0.002014 0.002514 0.283644 -0.030773 5.457481 7 H 0.002590 0.000059 -0.000052 -0.041394 -0.001198 0.385378 8 H -0.000161 0.001508 0.000047 -0.044267 0.001584 0.394312 9 C 0.000159 0.000293 -0.000054 -0.089882 0.000992 0.232312 10 H 0.000377 0.000004 -0.000002 0.000062 0.000362 -0.043749 11 H 0.002413 0.000372 -0.000016 -0.000689 0.000082 -0.046427 12 C -0.000038 -0.000006 0.000001 0.005113 -0.000031 -0.080226 13 H 0.000001 0.000000 0.000000 0.000009 0.000000 -0.002126 14 C -0.000001 0.000000 0.000000 -0.000085 0.000001 0.002987 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000019 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.000073 7 8 9 10 11 12 1 C 0.002590 -0.000161 0.000159 0.000377 0.002413 -0.000038 2 H 0.000059 0.001508 0.000293 0.000004 0.000372 -0.000006 3 H -0.000052 0.000047 -0.000054 -0.000002 -0.000016 0.000001 4 C -0.041394 -0.044267 -0.089882 0.000062 -0.000689 0.005113 5 H -0.001198 0.001584 0.000992 0.000362 0.000082 -0.000031 6 C 0.385378 0.394312 0.232312 -0.043749 -0.046427 -0.080226 7 H 0.494166 -0.022510 -0.046211 -0.001125 0.003235 0.000229 8 H -0.022510 0.488976 -0.046473 0.002982 -0.001330 -0.000942 9 C -0.046211 -0.046473 5.458861 0.391464 0.382899 0.266615 10 H -0.001125 0.002982 0.391464 0.486066 -0.021253 -0.045283 11 H 0.003235 -0.001330 0.382899 -0.021253 0.488902 -0.045806 12 C 0.000229 -0.000942 0.266615 -0.045283 -0.045806 5.294983 13 H 0.000606 0.001777 -0.032788 0.001743 0.001113 0.398083 14 C 0.000128 0.000065 -0.083816 -0.000142 -0.001346 0.538988 15 H 0.000008 0.000002 -0.001556 0.001599 0.000264 -0.054006 16 H -0.000003 0.000001 0.002619 0.000062 -0.000057 -0.051103 13 14 15 16 1 C 0.000001 -0.000001 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C 0.000009 -0.000085 0.000000 0.000000 5 H 0.000000 0.000001 0.000000 0.000000 6 C -0.002126 0.002987 0.000019 -0.000073 7 H 0.000606 0.000128 0.000008 -0.000003 8 H 0.001777 0.000065 0.000002 0.000001 9 C -0.032788 -0.083816 -0.001556 0.002619 10 H 0.001743 -0.000142 0.001599 0.000062 11 H 0.001113 -0.001346 0.000264 -0.000057 12 C 0.398083 0.538988 -0.054006 -0.051103 13 H 0.447490 -0.038923 0.001982 -0.001283 14 C -0.038923 5.214044 0.400188 0.393677 15 H 0.001982 0.400188 0.462935 -0.018990 16 H -0.001283 0.393677 -0.018990 0.465684 Mulliken charges: 1 1 C -0.419985 2 H 0.206854 3 H 0.211272 4 C -0.227294 5 H 0.224491 6 C -0.461912 7 H 0.226094 8 H 0.224433 9 C -0.435433 10 H 0.226832 11 H 0.237643 12 C -0.226569 13 H 0.222316 14 C -0.425765 15 H 0.207555 16 H 0.209467 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001858 4 C -0.002802 6 C -0.011384 9 C 0.029042 12 C -0.004253 14 C -0.008744 Electronic spatial extent (au): = 899.7433 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0563 Y= 0.0588 Z= 0.1143 Tot= 0.1403 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.5464 YY= -39.5231 ZZ= -38.3606 XY= -1.2828 XZ= 0.0613 YZ= -1.6878 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4030 YY= -0.3797 ZZ= 0.7827 XY= -1.2828 XZ= 0.0613 YZ= -1.6878 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -3.4825 YYY= 1.0030 ZZZ= 1.1037 XYY= -4.5927 XXY= -5.3383 XXZ= 0.5250 XZZ= 6.6184 YZZ= 0.2721 YYZ= 0.0808 XYZ= 2.7517 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1005.5187 YYYY= -108.0943 ZZZZ= -91.5539 XXXY= -30.3533 XXXZ= 1.3428 YYYX= 1.2835 YYYZ= -3.6812 ZZZX= -0.4551 ZZZY= -2.3746 XXYY= -196.8311 XXZZ= -195.2096 YYZZ= -32.2563 XXYZ= -11.1402 YYXZ= -0.4805 ZZXY= -0.9308 N-N= 2.124955645982D+02 E-N=-9.630751030409D+02 KE= 2.311250022231D+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 0.018731038 0.050432500 0.009387634 2 1 -0.002686650 -0.004669564 0.000338894 3 1 -0.001869713 -0.005165670 -0.002204980 4 6 -0.004938590 -0.054088630 -0.003925324 5 1 0.001499500 0.004278085 -0.000304881 6 6 -0.030828384 0.007894290 -0.010395026 7 1 0.005656767 0.005917070 0.006707290 8 1 0.003277375 -0.007716927 0.004265019 9 6 0.028414288 -0.005337848 0.018894709 10 1 -0.003277607 0.006985653 -0.005496277 11 1 -0.005120198 -0.006939052 -0.005567197 12 6 0.005751201 0.039242053 -0.046087504 13 1 -0.001657575 -0.003784564 0.002695592 14 6 -0.017877166 -0.033624691 0.038951847 15 1 0.002905319 0.003317213 -0.002818477 16 1 0.002020396 0.003260082 -0.004441318 ------------------------------------------------------------------- Cartesian Forces: Max 0.054088630 RMS 0.017965559 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043109114 RMS 0.008941873 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=-1.43514683D-02 EMin= 2.36824086D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.05270559 RMS(Int)= 0.00163687 Iteration 2 RMS(Cart)= 0.00232812 RMS(Int)= 0.00013770 Iteration 3 RMS(Cart)= 0.00000260 RMS(Int)= 0.00013769 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013769 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00239 0.00000 0.00619 0.00619 2.02820 R2 2.02201 0.00204 0.00000 0.00527 0.00527 2.02728 R3 2.56096 -0.04311 0.00000 -0.07786 -0.07786 2.48309 R4 2.02201 0.00270 0.00000 0.00699 0.00699 2.02900 R5 2.91018 -0.01035 0.00000 -0.03454 -0.03454 2.87563 R6 2.02201 0.01018 0.00000 0.02633 0.02633 2.04834 R7 2.02201 0.00928 0.00000 0.02399 0.02399 2.04600 R8 2.91018 0.00773 0.00000 0.02581 0.02581 2.93599 R9 2.02201 0.00900 0.00000 0.02329 0.02329 2.04529 R10 2.02201 0.01005 0.00000 0.02599 0.02599 2.04799 R11 2.91018 -0.00841 0.00000 -0.02809 -0.02809 2.88209 R12 2.02201 0.00295 0.00000 0.00764 0.00764 2.02964 R13 2.56096 -0.04284 0.00000 -0.07738 -0.07738 2.48358 R14 2.02201 0.00212 0.00000 0.00547 0.00547 2.02748 R15 2.02201 0.00219 0.00000 0.00566 0.00566 2.02767 A1 2.09440 -0.00682 0.00000 -0.03911 -0.03911 2.05529 A2 2.09440 0.00266 0.00000 0.01527 0.01527 2.10966 A3 2.09440 0.00416 0.00000 0.02384 0.02384 2.11823 A4 2.09440 -0.00302 0.00000 -0.00772 -0.00789 2.08650 A5 2.09440 0.01308 0.00000 0.05580 0.05563 2.15003 A6 2.09440 -0.01006 0.00000 -0.04808 -0.04824 2.04616 A7 1.91063 -0.00049 0.00000 0.00615 0.00620 1.91683 A8 1.91063 -0.00290 0.00000 -0.01120 -0.01144 1.89920 A9 1.91063 0.00700 0.00000 0.03551 0.03537 1.94600 A10 1.91063 -0.00017 0.00000 -0.01915 -0.01922 1.89142 A11 1.91063 -0.00313 0.00000 -0.01591 -0.01611 1.89452 A12 1.91063 -0.00031 0.00000 0.00460 0.00451 1.91514 A13 1.91063 -0.00140 0.00000 0.00017 0.00005 1.91068 A14 1.91063 -0.00401 0.00000 -0.01809 -0.01842 1.89222 A15 1.91063 0.01084 0.00000 0.05296 0.05276 1.96339 A16 1.91063 0.00042 0.00000 -0.02015 -0.02037 1.89027 A17 1.91063 -0.00411 0.00000 -0.01636 -0.01670 1.89393 A18 1.91063 -0.00174 0.00000 0.00148 0.00146 1.91209 A19 2.09440 -0.01172 0.00000 -0.05567 -0.05568 2.03872 A20 2.09440 0.01573 0.00000 0.06711 0.06710 2.16150 A21 2.09440 -0.00401 0.00000 -0.01144 -0.01145 2.08295 A22 2.09440 0.00275 0.00000 0.01578 0.01578 2.11018 A23 2.09440 0.00410 0.00000 0.02354 0.02354 2.11793 A24 2.09440 -0.00686 0.00000 -0.03932 -0.03932 2.05507 D1 -3.14159 0.00059 0.00000 0.00811 0.00788 -3.13371 D2 0.00000 0.00150 0.00000 0.04253 0.04276 0.04276 D3 0.00000 0.00059 0.00000 0.00819 0.00796 0.00797 D4 -3.14159 0.00150 0.00000 0.04261 0.04284 -3.09875 D5 -2.61799 0.00094 0.00000 0.02827 0.02854 -2.58946 D6 -0.52360 -0.00135 0.00000 0.00173 0.00192 -0.52168 D7 1.57080 0.00078 0.00000 0.02225 0.02226 1.59305 D8 0.52360 0.00185 0.00000 0.06270 0.06266 0.58625 D9 2.61799 -0.00044 0.00000 0.03616 0.03604 2.65403 D10 -1.57080 0.00169 0.00000 0.05668 0.05638 -1.51442 D11 1.04720 -0.00087 0.00000 -0.01908 -0.01927 1.02793 D12 -1.04720 0.00192 0.00000 0.01658 0.01635 -1.03084 D13 3.14159 -0.00012 0.00000 -0.00659 -0.00655 3.13504 D14 -1.04720 -0.00264 0.00000 -0.03861 -0.03860 -1.08580 D15 3.14159 0.00016 0.00000 -0.00295 -0.00298 3.13861 D16 1.04720 -0.00189 0.00000 -0.02612 -0.02589 1.02131 D17 3.14159 -0.00033 0.00000 -0.00824 -0.00824 3.13335 D18 1.04720 0.00246 0.00000 0.02742 0.02738 1.07457 D19 -1.04720 0.00042 0.00000 0.00425 0.00447 -1.04273 D20 0.52360 0.00028 0.00000 0.04574 0.04592 0.56952 D21 -2.61799 0.00010 0.00000 0.03883 0.03908 -2.57892 D22 2.61799 0.00269 0.00000 0.06835 0.06823 2.68622 D23 -0.52360 0.00250 0.00000 0.06144 0.06138 -0.46221 D24 -1.57080 -0.00038 0.00000 0.03456 0.03440 -1.53640 D25 1.57080 -0.00056 0.00000 0.02765 0.02756 1.59835 D26 0.00000 0.00060 0.00000 0.01571 0.01576 0.01576 D27 3.14159 0.00054 0.00000 0.01445 0.01450 -3.12709 D28 -3.14159 0.00041 0.00000 0.00880 0.00875 -3.13284 D29 0.00000 0.00036 0.00000 0.00754 0.00750 0.00750 Item Value Threshold Converged? Maximum Force 0.043109 0.000450 NO RMS Force 0.008942 0.000300 NO Maximum Displacement 0.184324 0.001800 NO RMS Displacement 0.051731 0.001200 NO Predicted change in Energy=-7.700056D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.032169 -11.868895 2.089003 2 1 0 -6.512747 -12.798492 1.954928 3 1 0 -8.104683 -11.889399 2.075932 4 6 0 -6.371635 -10.746368 2.262830 5 1 0 -6.912924 -9.829630 2.402228 6 6 0 -4.852584 -10.660824 2.234636 7 1 0 -4.516090 -9.876205 2.902515 8 1 0 -4.443366 -11.601789 2.580122 9 6 0 -4.326082 -10.353025 0.805681 10 1 0 -4.744106 -9.416009 0.461181 11 1 0 -4.661119 -11.140230 0.140418 12 6 0 -2.805121 -10.253194 0.753170 13 1 0 -2.254881 -10.879325 1.430489 14 6 0 -2.151433 -9.461623 -0.067420 15 1 0 -2.675917 -8.819938 -0.748789 16 1 0 -1.078889 -9.432946 -0.079405 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073278 0.000000 3 H 1.072790 1.837213 0.000000 4 C 1.313996 2.079886 2.084443 0.000000 5 H 2.066623 3.028921 2.401959 1.073702 0.000000 6 C 2.496244 2.721030 3.480048 1.521720 2.227998 7 H 3.311082 3.663921 4.196926 2.146958 2.448933 8 H 2.648479 2.470891 3.707043 2.133223 3.044817 9 C 3.356737 3.476001 4.272214 2.542103 3.084584 10 H 3.728496 4.098849 4.474210 2.768509 2.939816 11 H 3.154332 3.077467 4.020647 2.754201 3.450230 12 C 4.718354 4.655025 5.701949 3.904141 4.446667 13 H 4.922943 4.699751 5.971351 4.202158 4.872730 14 C 5.853777 5.851979 6.777112 4.989063 5.376466 15 H 6.027116 6.153068 6.846323 5.141917 5.375929 16 H 6.788032 6.707625 7.748640 5.935007 6.352309 6 7 8 9 10 6 C 0.000000 7 H 1.083936 0.000000 8 H 1.082697 1.756948 0.000000 9 C 1.553659 2.158743 2.172972 0.000000 10 H 2.169442 2.494771 3.059083 1.082323 0.000000 11 H 2.156905 3.041048 2.492510 1.083751 1.755766 12 C 2.559884 2.772944 2.800055 1.525138 2.132088 13 H 2.728086 2.878572 2.575476 2.226488 3.045832 14 C 3.746167 3.818900 4.103992 2.507190 2.646404 15 H 4.126447 4.223027 4.684466 2.736746 2.469156 16 H 4.593826 4.571944 4.805899 3.489153 3.704907 11 12 13 14 15 11 H 0.000000 12 C 2.146398 0.000000 13 H 2.742687 1.074041 0.000000 14 C 3.026458 1.314254 2.065022 0.000000 15 H 3.180483 2.080096 3.027804 1.072896 0.000000 16 H 3.974357 2.084674 2.398906 1.072994 1.836942 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 2.822864 -0.216382 -0.474943 2 1 0 2.634974 0.182875 -1.453318 3 1 0 3.742171 -0.747171 -0.319967 4 6 0 1.952656 -0.057537 0.496701 5 1 0 2.165649 -0.459571 1.469242 6 6 0 0.613274 0.640074 0.309549 7 1 0 0.328618 1.141694 1.227299 8 1 0 0.713462 1.385128 -0.469610 9 6 0 -0.505883 -0.368531 -0.070006 10 1 0 -0.596830 -1.116001 0.707451 11 1 0 -0.220575 -0.866563 -0.989289 12 6 0 -1.861292 0.305972 -0.254282 13 1 0 -1.855165 1.308056 -0.640746 14 6 0 -3.009386 -0.270096 0.023730 15 1 0 -3.044335 -1.267184 0.418317 16 1 0 -3.941367 0.237736 -0.133865 --------------------------------------------------------------------- Rotational constants (GHZ): 14.6439000 1.3660815 1.3524875 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.8142284619 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= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\tereact_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997588 -0.069394 0.001251 0.000932 Ang= -7.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722388. 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) = -231.689338671 A.U. after 11 cycles NFock= 11 Conv=0.36D-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 -0.000975593 0.000714345 0.000749077 2 1 -0.001976015 -0.002413568 -0.000402344 3 1 -0.000169264 -0.002447342 0.000077214 4 6 0.006425854 0.000829600 -0.001847488 5 1 0.000899680 0.002417863 -0.000735325 6 6 -0.005467908 0.003345810 -0.000933024 7 1 0.000885220 -0.000815055 0.001289766 8 1 0.002476731 -0.000465161 -0.000321772 9 6 0.006567398 -0.000331859 0.003969829 10 1 -0.002742803 -0.000237228 -0.001574241 11 1 -0.000911202 -0.000607103 -0.000428057 12 6 -0.006585939 -0.000450388 0.001090111 13 1 -0.000508988 -0.002774643 0.000962916 14 6 0.000147182 -0.000031262 0.001606473 15 1 0.001961759 0.001939364 -0.001769052 16 1 -0.000026112 0.001326628 -0.001734083 ------------------------------------------------------------------- Cartesian Forces: Max 0.006585939 RMS 0.002346353 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005055096 RMS 0.001811881 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= -7.74D-03 DEPred=-7.70D-03 R= 1.00D+00 TightC=F SS= 1.41D+00 RLast= 2.70D-01 DXNew= 5.0454D-01 8.1051D-01 Trust test= 1.00D+00 RLast= 2.70D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00237 0.00237 0.01242 0.01252 Eigenvalues --- 0.02679 0.02681 0.02681 0.02704 0.04000 Eigenvalues --- 0.04102 0.05298 0.05347 0.08997 0.09160 Eigenvalues --- 0.12658 0.12803 0.14542 0.15995 0.16000 Eigenvalues --- 0.16000 0.16000 0.16027 0.20857 0.21992 Eigenvalues --- 0.22001 0.22981 0.27721 0.28519 0.28889 Eigenvalues --- 0.36690 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37386 Eigenvalues --- 0.53921 0.61965 RFO step: Lambda=-2.31355416D-03 EMin= 2.34283858D-03 Quartic linear search produced a step of 0.05749. Iteration 1 RMS(Cart)= 0.12350191 RMS(Int)= 0.00666010 Iteration 2 RMS(Cart)= 0.00922567 RMS(Int)= 0.00004222 Iteration 3 RMS(Cart)= 0.00003621 RMS(Int)= 0.00002856 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002856 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02820 0.00118 0.00036 0.00348 0.00384 2.03204 R2 2.02728 0.00022 0.00030 0.00075 0.00106 2.02834 R3 2.48309 0.00506 -0.00448 0.00737 0.00289 2.48599 R4 2.02900 0.00152 0.00040 0.00443 0.00483 2.03383 R5 2.87563 -0.00419 -0.00199 -0.01617 -0.01816 2.85748 R6 2.04834 0.00048 0.00151 0.00211 0.00362 2.05196 R7 2.04600 0.00124 0.00138 0.00415 0.00553 2.05153 R8 2.93599 -0.00290 0.00148 -0.00979 -0.00830 2.92769 R9 2.04529 0.00136 0.00134 0.00446 0.00580 2.05109 R10 2.04799 0.00099 0.00149 0.00351 0.00500 2.05299 R11 2.88209 -0.00500 -0.00161 -0.01895 -0.02057 2.86152 R12 2.02964 0.00196 0.00044 0.00570 0.00614 2.03578 R13 2.48358 0.00417 -0.00445 0.00568 0.00123 2.48481 R14 2.02748 0.00132 0.00031 0.00385 0.00417 2.03164 R15 2.02767 0.00003 0.00033 0.00025 0.00057 2.02824 A1 2.05529 -0.00360 -0.00225 -0.02407 -0.02634 2.02895 A2 2.10966 0.00231 0.00088 0.01525 0.01611 2.12577 A3 2.11823 0.00128 0.00137 0.00882 0.01016 2.12840 A4 2.08650 0.00039 -0.00045 0.00521 0.00472 2.09123 A5 2.15003 0.00319 0.00320 0.01658 0.01974 2.16977 A6 2.04616 -0.00358 -0.00277 -0.02133 -0.02414 2.02202 A7 1.91683 0.00064 0.00036 0.00408 0.00442 1.92125 A8 1.89920 0.00225 -0.00066 0.01964 0.01897 1.91816 A9 1.94600 -0.00239 0.00203 -0.00868 -0.00663 1.93937 A10 1.89142 -0.00093 -0.00110 -0.01010 -0.01128 1.88014 A11 1.89452 0.00096 -0.00093 0.00179 0.00085 1.89537 A12 1.91514 -0.00051 0.00026 -0.00698 -0.00671 1.90843 A13 1.91068 -0.00026 0.00000 -0.00322 -0.00325 1.90743 A14 1.89222 0.00079 -0.00106 -0.00079 -0.00188 1.89034 A15 1.96339 -0.00234 0.00303 -0.00743 -0.00441 1.95898 A16 1.89027 -0.00107 -0.00117 -0.01275 -0.01399 1.87628 A17 1.89393 0.00223 -0.00096 0.02108 0.02010 1.91404 A18 1.91209 0.00065 0.00008 0.00265 0.00272 1.91481 A19 2.03872 -0.00303 -0.00320 -0.01883 -0.02205 2.01667 A20 2.16150 0.00239 0.00386 0.01302 0.01686 2.17836 A21 2.08295 0.00063 -0.00066 0.00576 0.00509 2.08803 A22 2.11018 0.00258 0.00091 0.01697 0.01787 2.12805 A23 2.11793 0.00091 0.00135 0.00643 0.00779 2.12572 A24 2.05507 -0.00349 -0.00226 -0.02340 -0.02566 2.02941 D1 -3.13371 0.00006 0.00045 0.00669 0.00719 -3.12651 D2 0.04276 -0.00010 0.00246 -0.00896 -0.00655 0.03620 D3 0.00797 -0.00030 0.00046 -0.00623 -0.00572 0.00225 D4 -3.09875 -0.00046 0.00246 -0.02188 -0.01947 -3.11822 D5 -2.58946 0.00059 0.00164 0.14235 0.14394 -2.44552 D6 -0.52168 0.00117 0.00011 0.14417 0.14427 -0.37741 D7 1.59305 0.00051 0.00128 0.14302 0.14425 1.73730 D8 0.58625 0.00037 0.00360 0.12656 0.13019 0.71644 D9 2.65403 0.00096 0.00207 0.12838 0.13052 2.78455 D10 -1.51442 0.00029 0.00324 0.12723 0.13049 -1.38393 D11 1.02793 -0.00109 -0.00111 -0.02773 -0.02883 0.99910 D12 -1.03084 -0.00011 0.00094 -0.01013 -0.00921 -1.04006 D13 3.13504 0.00002 -0.00038 -0.00814 -0.00853 3.12652 D14 -1.08580 -0.00101 -0.00222 -0.02853 -0.03072 -1.11652 D15 3.13861 -0.00004 -0.00017 -0.01093 -0.01110 3.12751 D16 1.02131 0.00010 -0.00149 -0.00894 -0.01042 1.01090 D17 3.13335 -0.00015 -0.00047 -0.01337 -0.01384 3.11951 D18 1.07457 0.00082 0.00157 0.00423 0.00578 1.08035 D19 -1.04273 0.00096 0.00026 0.00621 0.00647 -1.03626 D20 0.56952 0.00094 0.00264 0.16721 0.16982 0.73934 D21 -2.57892 0.00080 0.00225 0.15723 0.15951 -2.41941 D22 2.68622 0.00065 0.00392 0.17288 0.17677 2.86299 D23 -0.46221 0.00050 0.00353 0.16290 0.16645 -0.29576 D24 -1.53640 0.00103 0.00198 0.17128 0.17323 -1.36316 D25 1.59835 0.00088 0.00158 0.16130 0.16292 1.76127 D26 0.01576 0.00022 0.00091 0.00996 0.01091 0.02667 D27 -3.12709 0.00028 0.00083 0.01231 0.01319 -3.11390 D28 -3.13284 0.00006 0.00050 -0.00035 0.00011 -3.13273 D29 0.00750 0.00013 0.00043 0.00200 0.00238 0.00988 Item Value Threshold Converged? Maximum Force 0.005055 0.000450 NO RMS Force 0.001812 0.000300 NO Maximum Displacement 0.459973 0.001800 NO RMS Displacement 0.124170 0.001200 NO Predicted change in Energy=-1.568865D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.049334 -11.868151 2.188155 2 1 0 -6.567211 -12.829266 2.198335 3 1 0 -8.122635 -11.875484 2.181109 4 6 0 -6.360913 -10.747173 2.198127 5 1 0 -6.876549 -9.802484 2.201472 6 6 0 -4.850692 -10.673995 2.179161 7 1 0 -4.507301 -9.885580 2.842153 8 1 0 -4.430839 -11.610240 2.533773 9 6 0 -4.323833 -10.383383 0.751511 10 1 0 -4.761586 -9.458648 0.389143 11 1 0 -4.657878 -11.182165 0.095295 12 6 0 -2.813499 -10.283944 0.707150 13 1 0 -2.282136 -11.022976 1.283375 14 6 0 -2.140008 -9.391276 0.015395 15 1 0 -2.632444 -8.632581 -0.565750 16 1 0 -1.066889 -9.380547 -0.000883 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075309 0.000000 3 H 1.073349 1.824648 0.000000 4 C 1.315528 2.092288 2.092137 0.000000 5 H 2.072923 3.042550 2.418775 1.076257 0.000000 6 C 2.502021 2.755358 3.485568 1.512111 2.205476 7 H 3.289412 3.650071 4.179394 2.143126 2.455751 8 H 2.653768 2.482465 3.718075 2.140731 3.059396 9 C 3.420064 3.620552 4.324467 2.524824 2.992689 10 H 3.778351 4.230192 4.510974 2.736890 2.806391 11 H 3.251107 3.283485 4.103151 2.740702 3.355891 12 C 4.758716 4.774165 5.735196 3.875788 4.355821 13 H 4.925355 4.739378 5.970270 4.189184 4.841605 14 C 5.912467 6.015408 6.830331 4.941539 5.232862 15 H 6.128769 6.382376 6.942899 5.100195 5.199867 16 H 6.838838 6.854471 7.795469 5.893216 6.227403 6 7 8 9 10 6 C 0.000000 7 H 1.085852 0.000000 8 H 1.085624 1.753680 0.000000 9 C 1.549265 2.156908 2.166353 0.000000 10 H 2.165450 2.502837 3.055843 1.085390 0.000000 11 H 2.153581 3.041223 2.486156 1.086398 1.751460 12 C 2.543445 2.754251 2.776940 1.514253 2.139459 13 H 2.742572 2.945305 2.554467 2.204651 3.065036 14 C 3.697981 3.720077 4.063734 2.509030 2.648942 15 H 4.077074 4.086429 4.659154 2.767901 2.475369 16 H 4.554423 4.491586 4.765729 3.489908 3.716047 11 12 13 14 15 11 H 0.000000 12 C 2.140771 0.000000 13 H 2.661020 1.077288 0.000000 14 C 3.090847 1.314904 2.071332 0.000000 15 H 3.322610 2.092858 3.042362 1.075100 0.000000 16 H 4.018741 2.089996 2.413237 1.073296 1.824689 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 2.882069 0.100862 -0.414252 2 1 0 2.802891 1.041423 -0.929388 3 1 0 3.798209 -0.440859 -0.553192 4 6 0 1.915100 -0.352239 0.354047 5 1 0 2.033818 -1.291530 0.865876 6 6 0 0.593194 0.351056 0.564811 7 1 0 0.290903 0.272747 1.604793 8 1 0 0.693935 1.405836 0.328444 9 6 0 -0.516583 -0.269514 -0.320349 10 1 0 -0.601154 -1.328765 -0.099198 11 1 0 -0.216068 -0.175793 -1.360140 12 6 0 -1.857533 0.402878 -0.113691 13 1 0 -1.832375 1.477544 -0.042925 14 6 0 -3.009287 -0.226941 -0.037775 15 1 0 -3.076334 -1.298375 -0.095851 16 1 0 -3.935591 0.301162 0.084831 --------------------------------------------------------------------- Rotational constants (GHZ): 15.4641943 1.3565593 1.3483592 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.9328285911 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\tereact_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.958685 -0.284446 0.003649 0.001012 Ang= -33.05 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722463. 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) = -231.691145100 A.U. after 12 cycles NFock= 12 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 -0.000567703 -0.000960259 0.001123786 2 1 -0.000107631 0.000273164 -0.000246755 3 1 -0.000016941 0.000055581 -0.000278982 4 6 0.001514834 0.000648328 0.000915598 5 1 -0.000065462 0.000038169 -0.001214383 6 6 -0.000116876 0.000119154 0.000967068 7 1 -0.000356847 -0.000678015 0.000183871 8 1 -0.000152553 0.000298752 -0.000575607 9 6 0.001038372 0.001797867 -0.000578774 10 1 0.000017221 -0.000723274 -0.000819061 11 1 0.000246158 -0.000228250 0.000675280 12 6 -0.002401645 -0.001887817 0.000548537 13 1 0.000020136 -0.000535964 -0.000948215 14 6 0.000747954 0.001895665 -0.000030570 15 1 0.000105705 -0.000352936 0.000041112 16 1 0.000095279 0.000239836 0.000237095 ------------------------------------------------------------------- Cartesian Forces: Max 0.002401645 RMS 0.000809311 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001565922 RMS 0.000459455 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 -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -1.81D-03 DEPred=-1.57D-03 R= 1.15D+00 TightC=F SS= 1.41D+00 RLast= 5.41D-01 DXNew= 8.4853D-01 1.6226D+00 Trust test= 1.15D+00 RLast= 5.41D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00142 0.00237 0.00238 0.01263 0.01305 Eigenvalues --- 0.02681 0.02682 0.02698 0.02750 0.03978 Eigenvalues --- 0.04107 0.05355 0.05411 0.08986 0.09215 Eigenvalues --- 0.12631 0.12838 0.15847 0.15998 0.15999 Eigenvalues --- 0.16000 0.16004 0.16236 0.20785 0.21996 Eigenvalues --- 0.22038 0.22923 0.27309 0.28532 0.29595 Eigenvalues --- 0.37150 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37328 0.37500 Eigenvalues --- 0.53971 0.61229 RFO step: Lambda=-1.16005375D-03 EMin= 1.41788310D-03 Quartic linear search produced a step of 0.76190. Iteration 1 RMS(Cart)= 0.15782948 RMS(Int)= 0.03122574 Iteration 2 RMS(Cart)= 0.05305419 RMS(Int)= 0.00130225 Iteration 3 RMS(Cart)= 0.00191593 RMS(Int)= 0.00003873 Iteration 4 RMS(Cart)= 0.00000194 RMS(Int)= 0.00003871 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003871 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03204 -0.00029 0.00292 -0.00263 0.00029 2.03233 R2 2.02834 0.00002 0.00081 -0.00022 0.00058 2.02892 R3 2.48599 0.00090 0.00220 -0.00070 0.00150 2.48749 R4 2.03383 0.00006 0.00368 -0.00156 0.00212 2.03595 R5 2.85748 -0.00076 -0.01383 0.00259 -0.01125 2.84623 R6 2.05196 -0.00049 0.00276 -0.00283 -0.00007 2.05189 R7 2.05153 -0.00050 0.00421 -0.00373 0.00048 2.05201 R8 2.92769 0.00080 -0.00633 0.00839 0.00206 2.92975 R9 2.05109 -0.00035 0.00442 -0.00322 0.00119 2.05228 R10 2.05299 -0.00032 0.00381 -0.00268 0.00112 2.05412 R11 2.86152 -0.00147 -0.01567 -0.00006 -0.01573 2.84580 R12 2.03578 -0.00013 0.00467 -0.00287 0.00181 2.03759 R13 2.48481 0.00157 0.00094 0.00190 0.00284 2.48764 R14 2.03164 -0.00032 0.00317 -0.00289 0.00028 2.03193 R15 2.02824 0.00009 0.00044 0.00030 0.00073 2.02897 A1 2.02895 0.00005 -0.02007 0.01063 -0.00951 2.01944 A2 2.12577 0.00001 0.01227 -0.00620 0.00600 2.13177 A3 2.12840 -0.00006 0.00774 -0.00411 0.00355 2.13195 A4 2.09123 -0.00026 0.00360 -0.00431 -0.00085 2.09038 A5 2.16977 0.00046 0.01504 -0.00369 0.01121 2.18097 A6 2.02202 -0.00021 -0.01839 0.00733 -0.01120 2.01081 A7 1.92125 -0.00024 0.00337 -0.00659 -0.00323 1.91802 A8 1.91816 0.00009 0.01445 -0.00607 0.00838 1.92654 A9 1.93937 0.00001 -0.00505 0.00373 -0.00132 1.93805 A10 1.88014 -0.00002 -0.00859 0.00426 -0.00438 1.87576 A11 1.89537 0.00013 0.00064 -0.00018 0.00046 1.89583 A12 1.90843 0.00002 -0.00511 0.00501 -0.00011 1.90832 A13 1.90743 0.00034 -0.00248 0.00605 0.00356 1.91099 A14 1.89034 0.00024 -0.00143 0.00066 -0.00079 1.88955 A15 1.95898 -0.00076 -0.00336 -0.00214 -0.00551 1.95347 A16 1.87628 -0.00020 -0.01066 0.00418 -0.00651 1.86977 A17 1.91404 0.00029 0.01532 -0.00515 0.01017 1.92421 A18 1.91481 0.00010 0.00207 -0.00321 -0.00116 1.91365 A19 2.01667 0.00000 -0.01680 0.00813 -0.00876 2.00791 A20 2.17836 0.00016 0.01284 -0.00410 0.00866 2.18701 A21 2.08803 -0.00016 0.00387 -0.00357 0.00021 2.08825 A22 2.12805 -0.00009 0.01362 -0.00794 0.00567 2.13372 A23 2.12572 0.00009 0.00593 -0.00181 0.00411 2.12983 A24 2.02941 0.00000 -0.01955 0.00976 -0.00980 2.01962 D1 -3.12651 -0.00036 0.00548 -0.03149 -0.02601 3.13067 D2 0.03620 -0.00006 -0.00499 0.00886 0.00386 0.04006 D3 0.00225 0.00009 -0.00436 -0.00084 -0.00519 -0.00295 D4 -3.11822 0.00039 -0.01483 0.03951 0.02467 -3.09355 D5 -2.44552 0.00040 0.10967 0.08484 0.19449 -2.25103 D6 -0.37741 0.00029 0.10992 0.08233 0.19226 -0.18515 D7 1.73730 0.00039 0.10990 0.08700 0.19690 1.93420 D8 0.71644 0.00069 0.09919 0.12386 0.22304 0.93948 D9 2.78455 0.00058 0.09944 0.12135 0.22081 3.00536 D10 -1.38393 0.00068 0.09942 0.12603 0.22545 -1.15848 D11 0.99910 -0.00014 -0.02197 0.00347 -0.01849 0.98061 D12 -1.04006 -0.00022 -0.00702 -0.00520 -0.01222 -1.05228 D13 3.12652 -0.00004 -0.00650 -0.00026 -0.00676 3.11975 D14 -1.11652 0.00006 -0.02341 0.00944 -0.01395 -1.13048 D15 3.12751 -0.00002 -0.00846 0.00077 -0.00769 3.11982 D16 1.01090 0.00017 -0.00794 0.00571 -0.00223 1.00867 D17 3.11951 0.00000 -0.01054 0.00163 -0.00891 3.11060 D18 1.08035 -0.00009 0.00440 -0.00704 -0.00265 1.07771 D19 -1.03626 0.00010 0.00493 -0.00210 0.00281 -1.03345 D20 0.73934 0.00051 0.12939 0.14820 0.27758 1.01693 D21 -2.41941 0.00074 0.12153 0.17925 0.30077 -2.11864 D22 2.86299 0.00064 0.13468 0.15085 0.28553 -3.13466 D23 -0.29576 0.00087 0.12682 0.18190 0.30872 0.01296 D24 -1.36316 0.00063 0.13199 0.15097 0.28296 -1.08021 D25 1.76127 0.00086 0.12413 0.18201 0.30614 2.06741 D26 0.02667 -0.00028 0.00831 -0.02713 -0.01882 0.00785 D27 -3.11390 -0.00041 0.01005 -0.03540 -0.02535 -3.13926 D28 -3.13273 -0.00004 0.00008 0.00520 0.00528 -3.12746 D29 0.00988 -0.00017 0.00182 -0.00307 -0.00126 0.00862 Item Value Threshold Converged? Maximum Force 0.001566 0.000450 NO RMS Force 0.000459 0.000300 NO Maximum Displacement 0.713904 0.001800 NO RMS Displacement 0.200889 0.001200 NO Predicted change in Energy=-1.403789D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.057128 -11.836797 2.350339 2 1 0 -6.597138 -12.782340 2.576117 3 1 0 -8.130288 -11.836995 2.317655 4 6 0 -6.349494 -10.750983 2.120188 5 1 0 -6.849912 -9.825664 1.887573 6 6 0 -4.844787 -10.691446 2.091400 7 1 0 -4.494404 -9.888992 2.733497 8 1 0 -4.422350 -11.618266 2.467813 9 6 0 -4.325170 -10.437279 0.652997 10 1 0 -4.770694 -9.527166 0.262298 11 1 0 -4.660414 -11.255067 0.020235 12 6 0 -2.822867 -10.343938 0.606114 13 1 0 -2.299902 -11.213206 0.971479 14 6 0 -2.138209 -9.307205 0.170972 15 1 0 -2.616363 -8.414448 -0.190297 16 1 0 -1.064628 -9.298101 0.159138 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075462 0.000000 3 H 1.073657 1.819623 0.000000 4 C 1.316324 2.096572 2.095148 0.000000 5 H 2.074066 3.046297 2.422764 1.077378 0.000000 6 C 2.504662 2.770834 3.486831 1.506160 2.193548 7 H 3.241652 3.580184 4.145755 2.135540 2.503600 8 H 2.646434 2.469110 3.717418 2.141706 3.072972 9 C 3.507594 3.789398 4.382831 2.519711 2.876208 10 H 3.862912 4.391562 4.565816 2.728020 2.655893 11 H 3.392939 3.551901 4.202000 2.741696 3.213106 12 C 4.816629 4.906306 5.772980 3.859430 4.257679 13 H 4.992126 4.848018 6.016203 4.234663 4.844284 14 C 5.945103 6.143561 6.849314 4.859924 5.041395 15 H 6.155299 6.525190 6.957516 4.973329 4.922602 16 H 6.867051 6.970680 7.812088 5.821201 6.060966 6 7 8 9 10 6 C 0.000000 7 H 1.085813 0.000000 8 H 1.085879 1.751047 0.000000 9 C 1.550356 2.158179 2.167424 0.000000 10 H 2.169482 2.512782 3.059140 1.086022 0.000000 11 H 2.154388 3.042287 2.485805 1.086993 1.748256 12 C 2.532784 2.743495 2.765534 1.505930 2.139942 13 H 2.828938 3.110320 2.628283 2.192077 3.074163 14 C 3.595794 3.529400 3.979168 2.508429 2.643237 15 H 3.918767 3.774903 4.537795 2.779032 2.466602 16 H 4.468181 4.328953 4.689076 3.488948 3.714570 11 12 13 14 15 11 H 0.000000 12 C 2.133071 0.000000 13 H 2.545316 1.078244 0.000000 14 C 3.190362 1.316404 2.073595 0.000000 15 H 3.505936 2.097581 3.046788 1.075250 0.000000 16 H 4.096179 2.094031 2.419385 1.073684 1.819568 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 2.944631 0.188851 -0.217887 2 1 0 2.968729 1.256291 -0.346769 3 1 0 3.846767 -0.332081 -0.477729 4 6 0 1.874792 -0.439460 0.221863 5 1 0 1.889498 -1.511592 0.327030 6 6 0 0.560145 0.219196 0.548037 7 1 0 0.234306 -0.077651 1.540358 8 1 0 0.668684 1.299635 0.550123 9 6 0 -0.533592 -0.184947 -0.473732 10 1 0 -0.622244 -1.267009 -0.500678 11 1 0 -0.211689 0.134611 -1.461566 12 6 0 -1.864992 0.439152 -0.148616 13 1 0 -1.866432 1.516654 -0.108636 14 6 0 -2.978403 -0.222684 0.086350 15 1 0 -3.021707 -1.296939 0.070117 16 1 0 -3.901400 0.277427 0.311659 --------------------------------------------------------------------- Rotational constants (GHZ): 16.0172233 1.3604565 1.3437944 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 213.0861423529 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\tereact_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995032 -0.099516 0.002596 0.001457 Ang= -11.43 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722266. 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) = -231.692326565 A.U. after 12 cycles NFock= 12 Conv=0.92D-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 -0.000435607 -0.001245999 -0.000000146 2 1 0.000770596 0.000907345 -0.000062295 3 1 0.000097812 0.001144183 0.000557219 4 6 -0.001648787 -0.000927615 -0.002088506 5 1 -0.000314276 -0.000385002 0.000663105 6 6 0.002122080 -0.000090605 0.002503354 7 1 0.000197522 0.000187555 -0.000387143 8 1 -0.000878617 0.000243876 -0.000347231 9 6 -0.002412818 0.000939535 -0.002605500 10 1 0.000925969 -0.000122658 0.000537119 11 1 0.000192764 -0.000028567 0.000838399 12 6 0.001978281 -0.000717057 0.000513650 13 1 0.000207475 0.000607255 -0.000962624 14 6 0.000209274 0.001315471 0.000572215 15 1 -0.000893692 -0.001054077 -0.000235721 16 1 -0.000117978 -0.000773641 0.000504106 ------------------------------------------------------------------- Cartesian Forces: Max 0.002605500 RMS 0.001038156 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001531042 RMS 0.000615430 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -1.18D-03 DEPred=-1.40D-03 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 8.86D-01 DXNew= 1.4270D+00 2.6591D+00 Trust test= 8.42D-01 RLast= 8.86D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00166 0.00237 0.00244 0.01269 0.01440 Eigenvalues --- 0.02681 0.02689 0.02697 0.02870 0.04014 Eigenvalues --- 0.04121 0.05366 0.05442 0.08973 0.09193 Eigenvalues --- 0.12657 0.12853 0.15962 0.15997 0.16000 Eigenvalues --- 0.16003 0.16007 0.16571 0.20937 0.21986 Eigenvalues --- 0.22079 0.22894 0.27601 0.28526 0.29583 Eigenvalues --- 0.37146 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37239 0.37284 0.37467 Eigenvalues --- 0.53986 0.61670 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-7.61105380D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.13455 -0.13455 Iteration 1 RMS(Cart)= 0.09174419 RMS(Int)= 0.00342115 Iteration 2 RMS(Cart)= 0.00502939 RMS(Int)= 0.00011713 Iteration 3 RMS(Cart)= 0.00001042 RMS(Int)= 0.00011680 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011680 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03233 -0.00048 0.00004 -0.00123 -0.00119 2.03114 R2 2.02892 -0.00011 0.00008 -0.00029 -0.00021 2.02871 R3 2.48749 -0.00081 0.00020 -0.00144 -0.00124 2.48625 R4 2.03595 -0.00033 0.00028 -0.00070 -0.00041 2.03553 R5 2.84623 0.00153 -0.00151 0.00496 0.00344 2.84967 R6 2.05189 -0.00003 -0.00001 0.00013 0.00012 2.05201 R7 2.05201 -0.00067 0.00006 -0.00171 -0.00164 2.05037 R8 2.92975 0.00083 0.00028 0.00279 0.00307 2.93282 R9 2.05228 -0.00068 0.00016 -0.00171 -0.00155 2.05074 R10 2.05412 -0.00053 0.00015 -0.00130 -0.00115 2.05297 R11 2.84580 0.00133 -0.00212 0.00400 0.00189 2.84768 R12 2.03759 -0.00072 0.00024 -0.00180 -0.00155 2.03603 R13 2.48764 -0.00110 0.00038 -0.00216 -0.00177 2.48587 R14 2.03193 -0.00040 0.00004 -0.00095 -0.00092 2.03101 R15 2.02897 -0.00013 0.00010 -0.00036 -0.00027 2.02870 A1 2.01944 0.00141 -0.00128 0.00831 0.00689 2.02633 A2 2.13177 -0.00080 0.00081 -0.00456 -0.00389 2.12788 A3 2.13195 -0.00060 0.00048 -0.00354 -0.00320 2.12875 A4 2.09038 -0.00031 -0.00011 -0.00118 -0.00183 2.08855 A5 2.18097 -0.00043 0.00151 -0.00038 0.00060 2.18157 A6 2.01081 0.00077 -0.00151 0.00424 0.00220 2.01301 A7 1.91802 0.00030 -0.00043 0.00499 0.00456 1.92258 A8 1.92654 -0.00074 0.00113 -0.00686 -0.00573 1.92081 A9 1.93805 0.00053 -0.00018 0.00166 0.00148 1.93952 A10 1.87576 0.00030 -0.00059 0.00312 0.00254 1.87830 A11 1.89583 -0.00061 0.00006 -0.00343 -0.00337 1.89245 A12 1.90832 0.00021 -0.00001 0.00060 0.00059 1.90891 A13 1.91099 0.00023 0.00048 -0.00112 -0.00066 1.91032 A14 1.88955 -0.00004 -0.00011 0.00011 0.00000 1.88955 A15 1.95347 -0.00069 -0.00074 -0.00587 -0.00663 1.94684 A16 1.86977 0.00031 -0.00088 0.00759 0.00672 1.87649 A17 1.92421 -0.00016 0.00137 -0.00399 -0.00264 1.92157 A18 1.91365 0.00040 -0.00016 0.00396 0.00380 1.91745 A19 2.00791 0.00128 -0.00118 0.00643 0.00524 2.01315 A20 2.18701 -0.00127 0.00116 -0.00548 -0.00433 2.18268 A21 2.08825 -0.00001 0.00003 -0.00096 -0.00095 2.08730 A22 2.13372 -0.00100 0.00076 -0.00589 -0.00516 2.12856 A23 2.12983 -0.00042 0.00055 -0.00244 -0.00192 2.12791 A24 2.01962 0.00142 -0.00132 0.00840 0.00705 2.02667 D1 3.13067 0.00048 -0.00350 0.03830 0.03475 -3.11777 D2 0.04006 -0.00028 0.00052 -0.02859 -0.02803 0.01203 D3 -0.00295 -0.00030 -0.00070 0.00419 0.00344 0.00050 D4 -3.09355 -0.00106 0.00332 -0.06270 -0.05934 3.13030 D5 -2.25103 0.00032 0.02617 0.07038 0.09658 -2.15444 D6 -0.18515 0.00043 0.02587 0.07311 0.09900 -0.08615 D7 1.93420 0.00054 0.02649 0.07033 0.09685 2.03105 D8 0.93948 -0.00038 0.03001 0.00634 0.03633 0.97581 D9 3.00536 -0.00028 0.02971 0.00907 0.03874 3.04410 D10 -1.15848 -0.00016 0.03033 0.00629 0.03660 -1.12188 D11 0.98061 0.00063 -0.00249 0.03424 0.03174 1.01235 D12 -1.05228 0.00016 -0.00164 0.02573 0.02409 -1.02819 D13 3.11975 0.00012 -0.00091 0.02440 0.02349 -3.13994 D14 -1.13048 0.00032 -0.00188 0.02925 0.02737 -1.10310 D15 3.11982 -0.00015 -0.00103 0.02075 0.01971 3.13954 D16 1.00867 -0.00019 -0.00030 0.01942 0.01912 1.02778 D17 3.11060 0.00019 -0.00120 0.02712 0.02592 3.13651 D18 1.07771 -0.00028 -0.00036 0.01861 0.01826 1.09597 D19 -1.03345 -0.00032 0.00038 0.01728 0.01766 -1.01578 D20 1.01693 0.00020 0.03735 0.09472 0.13206 1.14899 D21 -2.11864 0.00024 0.04047 0.09698 0.13743 -1.98121 D22 -3.13466 -0.00010 0.03842 0.08643 0.12486 -3.00981 D23 0.01296 -0.00006 0.04154 0.08869 0.13023 0.14319 D24 -1.08021 0.00042 0.03807 0.09572 0.13379 -0.94641 D25 2.06741 0.00047 0.04119 0.09797 0.13917 2.20658 D26 0.00785 -0.00056 -0.00253 -0.02326 -0.02579 -0.01794 D27 -3.13926 -0.00017 -0.00341 -0.00659 -0.01000 3.13393 D28 -3.12746 -0.00052 0.00071 -0.02094 -0.02023 3.13550 D29 0.00862 -0.00013 -0.00017 -0.00427 -0.00444 0.00418 Item Value Threshold Converged? Maximum Force 0.001531 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.346334 0.001800 NO RMS Displacement 0.091819 0.001200 NO Predicted change in Energy=-2.379074D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.049233 -11.828730 2.413503 2 1 0 -6.572764 -12.740663 2.724342 3 1 0 -8.122728 -11.829343 2.424061 4 6 0 -6.356648 -10.765726 2.065184 5 1 0 -6.871752 -9.863508 1.780684 6 6 0 -4.851064 -10.684760 2.039291 7 1 0 -4.509516 -9.866668 2.666348 8 1 0 -4.422387 -11.600790 2.432194 9 6 0 -4.328282 -10.448897 0.597172 10 1 0 -4.760286 -9.535619 0.200986 11 1 0 -4.669676 -11.269751 -0.027230 12 6 0 -2.823946 -10.368709 0.560055 13 1 0 -2.307122 -11.278974 0.815296 14 6 0 -2.131895 -9.291424 0.258441 15 1 0 -2.608087 -8.365201 -0.007025 16 1 0 -1.058362 -9.289129 0.254218 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074833 0.000000 3 H 1.073547 1.822926 0.000000 4 C 1.315667 2.093221 2.092633 0.000000 5 H 2.072211 3.042681 2.417309 1.077159 0.000000 6 C 2.506123 2.767722 3.487392 1.507981 2.196478 7 H 3.219284 3.538391 4.118993 2.140467 2.522811 8 H 2.636783 2.451282 3.707401 2.138549 3.072785 9 C 3.550574 3.848994 4.431814 2.523828 2.865767 10 H 3.923374 4.463710 4.637806 2.745317 2.657300 11 H 3.454263 3.654652 4.271480 2.734614 3.177297 12 C 4.839420 4.935985 5.803883 3.860442 4.257922 13 H 5.034294 4.896601 6.059068 4.268993 4.875589 14 C 5.938218 6.139971 6.857188 4.825601 5.011063 15 H 6.130152 6.505667 6.951383 4.910018 4.860007 16 H 6.855846 6.958681 7.814485 5.790662 6.037841 6 7 8 9 10 6 C 0.000000 7 H 1.085878 0.000000 8 H 1.085010 1.752027 0.000000 9 C 1.551980 2.157157 2.168645 0.000000 10 H 2.169823 2.500098 3.058986 1.085203 0.000000 11 H 2.155372 3.041325 2.493894 1.086384 1.751430 12 C 2.529276 2.744023 2.752806 1.506929 2.138313 13 H 2.884943 3.204925 2.681841 2.195836 3.071592 14 C 3.536481 3.432492 3.912126 2.505713 2.640336 15 H 3.820826 3.607874 4.439652 2.768738 2.458680 16 H 4.418016 4.249986 4.626448 3.486410 3.710504 11 12 13 14 15 11 H 0.000000 12 C 2.136235 0.000000 13 H 2.508305 1.077422 0.000000 14 C 3.230436 1.315465 2.071508 0.000000 15 H 3.561877 2.093374 3.042509 1.074765 0.000000 16 H 4.128397 2.091965 2.415304 1.073544 1.823057 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 2.961191 0.217252 -0.134149 2 1 0 2.991248 1.291530 -0.117178 3 1 0 3.881948 -0.277178 -0.379606 4 6 0 1.866201 -0.452638 0.154335 5 1 0 1.882734 -1.529648 0.147504 6 6 0 0.542768 0.170133 0.521337 7 1 0 0.211523 -0.197409 1.487939 8 1 0 0.646949 1.247424 0.597736 9 6 0 -0.545921 -0.168399 -0.531656 10 1 0 -0.647584 -1.245774 -0.612859 11 1 0 -0.212819 0.202252 -1.497000 12 6 0 -1.872383 0.451483 -0.175171 13 1 0 -1.898971 1.528355 -0.197023 14 6 0 -2.953707 -0.218376 0.160204 15 1 0 -2.971311 -1.292606 0.189146 16 1 0 -3.872616 0.276326 0.411944 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9692546 1.3631889 1.3460839 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 213.1254969656 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= 9.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\tereact_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999667 -0.025810 0.000239 -0.000394 Ang= -2.96 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722238. 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) = -231.692464781 A.U. after 12 cycles NFock= 12 Conv=0.80D-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 -0.000337466 -0.000666052 0.001299126 2 1 0.000251690 -0.000005414 -0.000687503 3 1 0.000096255 0.000086620 -0.000868912 4 6 -0.000352471 0.001787087 0.002702317 5 1 -0.000119704 -0.000472385 -0.000932831 6 6 0.000657328 -0.000932156 -0.000832308 7 1 -0.000551392 0.000040118 -0.000212593 8 1 -0.000171761 0.000036984 -0.000031092 9 6 -0.000906236 0.000120470 -0.001183982 10 1 0.000259677 0.000030763 0.000398743 11 1 0.000207898 0.000331950 0.000317822 12 6 0.000870489 -0.001501994 0.000030538 13 1 -0.000002623 0.000371248 0.000232878 14 6 0.000497243 0.001063154 -0.000780147 15 1 -0.000304454 -0.000123033 0.000176749 16 1 -0.000094473 -0.000167361 0.000371196 ------------------------------------------------------------------- Cartesian Forces: Max 0.002702317 RMS 0.000734331 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001290392 RMS 0.000404788 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 Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -1.38D-04 DEPred=-2.38D-04 R= 5.81D-01 TightC=F SS= 1.41D+00 RLast= 3.88D-01 DXNew= 2.4000D+00 1.1655D+00 Trust test= 5.81D-01 RLast= 3.88D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00181 0.00238 0.00245 0.01259 0.01719 Eigenvalues --- 0.02627 0.02682 0.02706 0.03595 0.04027 Eigenvalues --- 0.04265 0.05318 0.05389 0.08970 0.09163 Eigenvalues --- 0.12641 0.12827 0.15145 0.15989 0.16000 Eigenvalues --- 0.16002 0.16004 0.16076 0.20692 0.21690 Eigenvalues --- 0.22025 0.23062 0.27265 0.28554 0.29367 Eigenvalues --- 0.36968 0.37218 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37250 0.37276 0.37421 Eigenvalues --- 0.54021 0.61784 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.53451045D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.69597 0.33063 -0.02660 Iteration 1 RMS(Cart)= 0.01381831 RMS(Int)= 0.00012395 Iteration 2 RMS(Cart)= 0.00016953 RMS(Int)= 0.00001320 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03114 -0.00008 0.00037 -0.00060 -0.00023 2.03091 R2 2.02871 -0.00010 0.00008 -0.00039 -0.00031 2.02840 R3 2.48625 0.00040 0.00042 0.00079 0.00121 2.48746 R4 2.03553 -0.00009 0.00018 -0.00052 -0.00034 2.03520 R5 2.84967 0.00045 -0.00135 0.00386 0.00252 2.85219 R6 2.05201 -0.00027 -0.00004 -0.00054 -0.00058 2.05144 R7 2.05037 -0.00011 0.00051 -0.00100 -0.00049 2.04988 R8 2.93282 0.00060 -0.00088 0.00177 0.00089 2.93371 R9 2.05074 -0.00022 0.00050 -0.00126 -0.00076 2.04998 R10 2.05297 -0.00050 0.00038 -0.00166 -0.00128 2.05169 R11 2.84768 0.00094 -0.00099 0.00489 0.00390 2.85158 R12 2.03603 -0.00026 0.00052 -0.00123 -0.00071 2.03532 R13 2.48587 0.00074 0.00062 0.00067 0.00129 2.48716 R14 2.03101 -0.00001 0.00029 -0.00032 -0.00004 2.03097 R15 2.02870 -0.00010 0.00010 -0.00045 -0.00035 2.02835 A1 2.02633 0.00046 -0.00235 0.00568 0.00330 2.02963 A2 2.12788 -0.00018 0.00134 -0.00270 -0.00140 2.12648 A3 2.12875 -0.00025 0.00107 -0.00272 -0.00168 2.12707 A4 2.08855 0.00007 0.00053 -0.00057 0.00000 2.08855 A5 2.18157 -0.00051 0.00012 -0.00276 -0.00261 2.17896 A6 2.01301 0.00044 -0.00097 0.00344 0.00251 2.01552 A7 1.92258 -0.00070 -0.00147 -0.00142 -0.00290 1.91968 A8 1.92081 -0.00039 0.00196 -0.00326 -0.00130 1.91951 A9 1.93952 0.00129 -0.00048 0.00424 0.00376 1.94328 A10 1.87830 0.00031 -0.00089 0.00233 0.00144 1.87974 A11 1.89245 -0.00026 0.00104 -0.00237 -0.00133 1.89113 A12 1.90891 -0.00028 -0.00018 0.00045 0.00027 1.90918 A13 1.91032 -0.00001 0.00030 -0.00200 -0.00170 1.90862 A14 1.88955 0.00009 -0.00002 0.00093 0.00091 1.89046 A15 1.94684 -0.00031 0.00187 -0.00437 -0.00250 1.94434 A16 1.87649 0.00011 -0.00222 0.00543 0.00321 1.87970 A17 1.92157 0.00001 0.00107 -0.00252 -0.00145 1.92012 A18 1.91745 0.00012 -0.00119 0.00294 0.00176 1.91921 A19 2.01315 0.00053 -0.00183 0.00499 0.00315 2.01630 A20 2.18268 -0.00078 0.00155 -0.00565 -0.00411 2.17857 A21 2.08730 0.00025 0.00029 0.00056 0.00085 2.08815 A22 2.12856 -0.00029 0.00172 -0.00369 -0.00197 2.12660 A23 2.12791 -0.00012 0.00069 -0.00186 -0.00116 2.12675 A24 2.02667 0.00041 -0.00240 0.00556 0.00316 2.02984 D1 -3.11777 -0.00098 -0.01126 -0.01722 -0.02845 3.13697 D2 0.01203 -0.00014 0.00862 -0.00539 0.00321 0.01524 D3 0.00050 0.00027 -0.00118 -0.00328 -0.00444 -0.00395 D4 3.13030 0.00110 0.01870 0.00854 0.02722 -3.12567 D5 -2.15444 -0.00030 -0.02419 0.00180 -0.02241 -2.17685 D6 -0.08615 -0.00059 -0.02498 0.00178 -0.02321 -0.10936 D7 2.03105 -0.00036 -0.02421 0.00296 -0.02126 2.00978 D8 0.97581 0.00050 -0.00511 0.01315 0.00805 0.98386 D9 3.04410 0.00021 -0.00591 0.01313 0.00725 3.05135 D10 -1.12188 0.00045 -0.00513 0.01431 0.00920 -1.11269 D11 1.01235 0.00000 -0.01014 0.01620 0.00605 1.01841 D12 -1.02819 -0.00018 -0.00765 0.01028 0.00263 -1.02556 D13 -3.13994 -0.00019 -0.00732 0.00873 0.00141 -3.13854 D14 -1.10310 0.00023 -0.00869 0.01687 0.00817 -1.09493 D15 3.13954 0.00005 -0.00620 0.01096 0.00476 -3.13889 D16 1.02778 0.00003 -0.00587 0.00940 0.00353 1.03131 D17 3.13651 0.00016 -0.00812 0.01517 0.00705 -3.13962 D18 1.09597 -0.00001 -0.00562 0.00926 0.00364 1.09960 D19 -1.01578 -0.00003 -0.00530 0.00770 0.00241 -1.01337 D20 1.14899 -0.00011 -0.03277 0.00854 -0.02422 1.12476 D21 -1.98121 0.00010 -0.03378 0.01806 -0.01573 -1.99693 D22 -3.00981 -0.00032 -0.03036 0.00132 -0.02905 -3.03885 D23 0.14319 -0.00011 -0.03138 0.01083 -0.02055 0.12264 D24 -0.94641 -0.00010 -0.03315 0.00823 -0.02492 -0.97133 D25 2.20658 0.00011 -0.03417 0.01775 -0.01642 2.19016 D26 -0.01794 0.00001 0.00734 -0.01089 -0.00355 -0.02149 D27 3.13393 -0.00038 0.00237 -0.01251 -0.01014 3.12378 D28 3.13550 0.00023 0.00629 -0.00103 0.00526 3.14076 D29 0.00418 -0.00016 0.00132 -0.00265 -0.00133 0.00285 Item Value Threshold Converged? Maximum Force 0.001290 0.000450 NO RMS Force 0.000405 0.000300 NO Maximum Displacement 0.051034 0.001800 NO RMS Displacement 0.013840 0.001200 NO Predicted change in Energy=-7.305527D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.047123 -11.831017 2.410993 2 1 0 -6.566749 -12.747919 2.700016 3 1 0 -8.120475 -11.837642 2.406189 4 6 0 -6.357194 -10.759807 2.080586 5 1 0 -6.874743 -9.860411 1.792281 6 6 0 -4.850327 -10.681588 2.045129 7 1 0 -4.506362 -9.863633 2.670515 8 1 0 -4.422283 -11.598364 2.436262 9 6 0 -4.330673 -10.445104 0.601474 10 1 0 -4.757466 -9.527161 0.211572 11 1 0 -4.677319 -11.262021 -0.024017 12 6 0 -2.823978 -10.370918 0.563819 13 1 0 -2.307749 -11.275197 0.839164 14 6 0 -2.132056 -9.297178 0.246691 15 1 0 -2.610536 -8.376672 -0.034031 16 1 0 -1.058714 -9.293258 0.250877 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074711 0.000000 3 H 1.073383 1.824556 0.000000 4 C 1.316306 2.092893 2.092105 0.000000 5 H 2.072633 3.042458 2.416231 1.076981 0.000000 6 C 2.506184 2.764907 3.487219 1.509313 2.199210 7 H 3.223882 3.544739 4.126547 2.139327 2.525971 8 H 2.635252 2.447403 3.706047 2.138590 3.074045 9 C 3.546014 3.834955 4.422529 2.528557 2.869177 10 H 3.922720 4.454115 4.632979 2.751682 2.663185 11 H 3.445141 3.632932 4.253536 2.739262 3.176810 12 C 4.835173 4.921566 5.796421 3.864639 4.263618 13 H 5.024067 4.875527 6.046461 4.266704 4.875190 14 C 5.938218 6.131307 6.854091 4.832624 5.019877 15 H 6.131390 6.498803 6.949275 4.918169 4.870355 16 H 6.853274 6.947764 7.809464 5.794178 6.043491 6 7 8 9 10 6 C 0.000000 7 H 1.085573 0.000000 8 H 1.084751 1.752494 0.000000 9 C 1.552452 2.156364 2.169066 0.000000 10 H 2.168699 2.494526 3.058017 1.084801 0.000000 11 H 2.155968 3.040594 2.496225 1.085705 1.752617 12 C 2.529207 2.743342 2.750862 1.508991 2.138780 13 H 2.876008 3.190652 2.669534 2.199494 3.074185 14 C 3.541182 3.439931 3.915970 2.505499 2.635699 15 H 3.827820 3.622123 4.445680 2.764263 2.448113 16 H 4.418498 4.250441 4.626339 3.486457 3.706349 11 12 13 14 15 11 H 0.000000 12 C 2.138805 0.000000 13 H 2.521927 1.077045 0.000000 14 C 3.226803 1.316148 2.072306 0.000000 15 H 3.549216 2.092845 3.042301 1.074746 0.000000 16 H 4.128668 2.091755 2.415420 1.073357 1.824678 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 2.958421 0.219441 -0.142842 2 1 0 2.978199 1.293952 -0.149101 3 1 0 3.874903 -0.274445 -0.404163 4 6 0 1.870339 -0.453241 0.167382 5 1 0 1.888622 -1.530029 0.158307 6 6 0 0.543414 0.170649 0.525229 7 1 0 0.210844 -0.193583 1.492287 8 1 0 0.647623 1.248021 0.596610 9 6 0 -0.544754 -0.173247 -0.527259 10 1 0 -0.649954 -1.250695 -0.596781 11 1 0 -0.210295 0.188836 -1.494620 12 6 0 -1.870995 0.453383 -0.173038 13 1 0 -1.891516 1.530223 -0.177694 14 6 0 -2.956475 -0.216967 0.150395 15 1 0 -2.975879 -1.291425 0.165892 16 1 0 -3.872253 0.279035 0.410064 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9215741 1.3630855 1.3458091 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 213.0711144239 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\tereact_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.001754 -0.000005 -0.000046 Ang= 0.20 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 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=4722238. 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) = -231.692532775 A.U. after 10 cycles NFock= 10 Conv=0.56D-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 0.000183595 -0.000010298 -0.000341343 2 1 0.000016937 0.000118863 0.000183615 3 1 0.000005368 0.000051133 0.000026033 4 6 0.000070191 -0.000092830 -0.000015998 5 1 0.000005814 0.000038021 0.000179977 6 6 -0.000082219 -0.000180693 0.000155643 7 1 -0.000052251 0.000022950 -0.000001761 8 1 -0.000063186 -0.000021577 0.000072410 9 6 -0.000120608 -0.000106128 -0.000382300 10 1 0.000132732 0.000015620 -0.000066392 11 1 0.000049983 0.000075985 0.000012867 12 6 -0.000014739 0.000054860 0.000256555 13 1 -0.000110122 0.000032784 -0.000008210 14 6 -0.000041959 0.000068405 -0.000090408 15 1 0.000000550 -0.000058695 0.000076815 16 1 0.000019915 -0.000008401 -0.000057504 ------------------------------------------------------------------- Cartesian Forces: Max 0.000382300 RMS 0.000115359 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000286125 RMS 0.000088217 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 4 5 6 DE= -6.80D-05 DEPred=-7.31D-05 R= 9.31D-01 TightC=F SS= 1.41D+00 RLast= 8.23D-02 DXNew= 2.4000D+00 2.4705D-01 Trust test= 9.31D-01 RLast= 8.23D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00188 0.00240 0.00244 0.01268 0.01724 Eigenvalues --- 0.02676 0.02692 0.02773 0.03863 0.03989 Eigenvalues --- 0.04311 0.05231 0.05382 0.08979 0.09145 Eigenvalues --- 0.12643 0.12757 0.14731 0.15987 0.16000 Eigenvalues --- 0.16003 0.16029 0.16078 0.20350 0.21361 Eigenvalues --- 0.22045 0.23275 0.27893 0.28565 0.29123 Eigenvalues --- 0.36824 0.37214 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37245 0.37274 0.37419 Eigenvalues --- 0.53997 0.61834 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.43847640D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.91332 0.06392 0.00101 0.02174 Iteration 1 RMS(Cart)= 0.00517431 RMS(Int)= 0.00001316 Iteration 2 RMS(Cart)= 0.00001735 RMS(Int)= 0.00000204 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000204 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03091 -0.00004 0.00004 -0.00016 -0.00012 2.03079 R2 2.02840 -0.00001 0.00002 -0.00005 -0.00004 2.02837 R3 2.48746 -0.00027 -0.00011 -0.00023 -0.00034 2.48712 R4 2.03520 -0.00002 -0.00001 -0.00008 -0.00009 2.03511 R5 2.85219 -0.00029 -0.00005 -0.00069 -0.00074 2.85145 R6 2.05144 0.00000 0.00005 -0.00012 -0.00007 2.05136 R7 2.04988 0.00002 0.00007 -0.00005 0.00002 2.04990 R8 2.93371 0.00022 -0.00019 0.00091 0.00072 2.93443 R9 2.04998 -0.00002 0.00008 -0.00016 -0.00009 2.04989 R10 2.05169 -0.00008 0.00011 -0.00039 -0.00028 2.05140 R11 2.85158 -0.00015 -0.00004 -0.00012 -0.00016 2.85142 R12 2.03532 -0.00008 0.00006 -0.00030 -0.00024 2.03508 R13 2.48716 0.00001 -0.00013 0.00029 0.00016 2.48732 R14 2.03097 -0.00007 0.00002 -0.00020 -0.00018 2.03080 R15 2.02835 0.00002 0.00002 0.00001 0.00003 2.02838 A1 2.02963 0.00006 -0.00024 0.00073 0.00050 2.03013 A2 2.12648 -0.00003 0.00008 -0.00034 -0.00026 2.12622 A3 2.12707 -0.00003 0.00014 -0.00039 -0.00025 2.12682 A4 2.08855 0.00006 0.00006 0.00022 0.00029 2.08884 A5 2.17896 -0.00013 -0.00003 -0.00082 -0.00084 2.17812 A6 2.01552 0.00007 -0.00002 0.00057 0.00055 2.01607 A7 1.91968 -0.00005 0.00022 -0.00117 -0.00095 1.91873 A8 1.91951 -0.00005 0.00006 -0.00042 -0.00036 1.91915 A9 1.94328 0.00003 -0.00033 0.00062 0.00029 1.94357 A10 1.87974 0.00001 -0.00009 0.00029 0.00020 1.87994 A11 1.89113 0.00001 0.00018 -0.00013 0.00006 1.89118 A12 1.90918 0.00006 -0.00003 0.00081 0.00077 1.90995 A13 1.90862 0.00017 0.00008 0.00085 0.00093 1.90955 A14 1.89046 0.00008 -0.00006 0.00084 0.00078 1.89124 A15 1.94434 -0.00023 0.00049 -0.00152 -0.00104 1.94330 A16 1.87970 -0.00004 -0.00029 0.00060 0.00031 1.88001 A17 1.92012 -0.00005 -0.00004 -0.00115 -0.00118 1.91894 A18 1.91921 0.00007 -0.00021 0.00049 0.00027 1.91949 A19 2.01630 -0.00006 -0.00020 0.00005 -0.00014 2.01616 A20 2.17857 -0.00005 0.00027 -0.00072 -0.00045 2.17812 A21 2.08815 0.00011 -0.00006 0.00069 0.00064 2.08878 A22 2.12660 -0.00005 0.00016 -0.00055 -0.00039 2.12621 A23 2.12675 0.00003 0.00006 0.00007 0.00012 2.12687 A24 2.02984 0.00002 -0.00022 0.00049 0.00027 2.03010 D1 3.13697 0.00021 0.00224 0.00345 0.00569 -3.14052 D2 0.01524 0.00016 0.00028 0.00492 0.00520 0.02044 D3 -0.00395 -0.00001 0.00042 -0.00001 0.00041 -0.00354 D4 -3.12567 -0.00006 -0.00155 0.00145 -0.00009 -3.12576 D5 -2.17685 0.00002 -0.00448 -0.00321 -0.00769 -2.18455 D6 -0.10936 -0.00003 -0.00442 -0.00383 -0.00825 -0.11761 D7 2.00978 0.00003 -0.00464 -0.00268 -0.00732 2.00246 D8 0.98386 -0.00003 -0.00637 -0.00180 -0.00817 0.97569 D9 3.05135 -0.00008 -0.00631 -0.00241 -0.00873 3.04262 D10 -1.11269 -0.00002 -0.00653 -0.00127 -0.00780 -1.12049 D11 1.01841 0.00005 -0.00085 -0.00192 -0.00276 1.01565 D12 -1.02556 -0.00005 -0.00051 -0.00358 -0.00409 -1.02965 D13 -3.13854 -0.00005 -0.00051 -0.00379 -0.00430 3.14035 D14 -1.09493 0.00009 -0.00103 -0.00077 -0.00180 -1.09673 D15 -3.13889 -0.00001 -0.00069 -0.00243 -0.00313 3.14117 D16 1.03131 -0.00001 -0.00069 -0.00264 -0.00334 1.02798 D17 -3.13962 0.00004 -0.00101 -0.00149 -0.00250 3.14107 D18 1.09960 -0.00006 -0.00067 -0.00315 -0.00383 1.09578 D19 -1.01337 -0.00006 -0.00067 -0.00336 -0.00404 -1.01741 D20 1.12476 0.00001 -0.00694 0.00358 -0.00336 1.12140 D21 -1.99693 -0.00004 -0.00830 0.00208 -0.00623 -2.00316 D22 -3.03885 0.00004 -0.00653 0.00285 -0.00368 -3.04254 D23 0.12264 -0.00001 -0.00790 0.00135 -0.00655 0.11609 D24 -0.97133 0.00001 -0.00704 0.00318 -0.00385 -0.97518 D25 2.19016 -0.00004 -0.00840 0.00168 -0.00672 2.18344 D26 -0.02149 0.00007 0.00130 0.00244 0.00374 -0.01775 D27 3.12378 0.00007 0.00166 0.00136 0.00302 3.12680 D28 3.14076 0.00003 -0.00011 0.00089 0.00078 3.14154 D29 0.00285 0.00003 0.00024 -0.00019 0.00005 0.00290 Item Value Threshold Converged? Maximum Force 0.000286 0.000450 YES RMS Force 0.000088 0.000300 YES Maximum Displacement 0.019690 0.001800 NO RMS Displacement 0.005175 0.001200 NO Predicted change in Energy=-2.960119D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.047506 -11.830776 2.405897 2 1 0 -6.567881 -12.748992 2.691748 3 1 0 -8.120854 -11.835605 2.402295 4 6 0 -6.356564 -10.758141 2.083024 5 1 0 -6.872898 -9.855586 1.802700 6 6 0 -4.849952 -10.682963 2.046783 7 1 0 -4.505008 -9.865528 2.672244 8 1 0 -4.423896 -11.600540 2.438232 9 6 0 -4.330057 -10.446870 0.602742 10 1 0 -4.756740 -9.529515 0.211468 11 1 0 -4.674611 -11.264519 -0.022690 12 6 0 -2.823531 -10.370026 0.567156 13 1 0 -2.306250 -11.272101 0.847213 14 6 0 -2.133597 -9.296875 0.243416 15 1 0 -2.614159 -8.378803 -0.041326 16 1 0 -1.060246 -9.291052 0.246619 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074649 0.000000 3 H 1.073365 1.824769 0.000000 4 C 1.316128 2.092531 2.091789 0.000000 5 H 2.072610 3.042242 2.416068 1.076935 0.000000 6 C 2.505131 2.763284 3.486226 1.508922 2.199191 7 H 3.224506 3.545446 4.126550 2.138270 2.522520 8 H 2.633892 2.445380 3.704598 2.137993 3.073496 9 C 3.542752 3.830348 4.420081 2.528805 2.873248 10 H 3.919047 4.449388 4.629799 2.751669 2.667671 11 H 3.442283 3.627162 4.252444 2.742155 3.185845 12 C 4.832880 4.918692 5.794591 3.864041 4.264809 13 H 5.022064 4.872886 6.045282 4.265727 4.875833 14 C 5.936621 6.129789 6.852237 4.832484 5.020408 15 H 6.128588 6.496165 6.945823 4.917287 4.870132 16 H 6.852734 6.947665 7.808577 5.794456 6.043758 6 7 8 9 10 6 C 0.000000 7 H 1.085536 0.000000 8 H 1.084760 1.752600 0.000000 9 C 1.552831 2.156711 2.169974 0.000000 10 H 2.169680 2.496336 3.059152 1.084755 0.000000 11 H 2.156773 3.041153 2.496379 1.085556 1.752659 12 C 2.528558 2.741036 2.752501 1.508905 2.137819 13 H 2.873408 3.184922 2.669015 2.199220 3.073383 14 C 3.542873 3.441825 3.920403 2.505203 2.633632 15 H 3.829898 3.626172 4.450050 2.763338 2.445137 16 H 4.420394 4.252066 4.631528 3.486317 3.704345 11 12 13 14 15 11 H 0.000000 12 C 2.138816 0.000000 13 H 2.523078 1.076917 0.000000 14 C 3.224776 1.316233 2.072654 0.000000 15 H 3.545866 2.092620 3.042282 1.074651 0.000000 16 H 4.126831 2.091914 2.416153 1.073372 1.824762 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 2.956677 0.218001 -0.146854 2 1 0 2.976270 1.292439 -0.155116 3 1 0 3.873039 -0.276680 -0.407013 4 6 0 1.870180 -0.453891 0.169817 5 1 0 1.889488 -1.530650 0.167848 6 6 0 0.544170 0.171689 0.526458 7 1 0 0.210922 -0.192998 1.493069 8 1 0 0.650430 1.248803 0.598837 9 6 0 -0.544134 -0.170434 -0.527026 10 1 0 -0.649714 -1.247605 -0.599490 11 1 0 -0.211134 0.194622 -1.493606 12 6 0 -1.870392 0.453872 -0.169149 13 1 0 -1.890778 1.530594 -0.166995 14 6 0 -2.956544 -0.219154 0.146728 15 1 0 -2.974856 -1.293611 0.155687 16 1 0 -3.873409 0.274582 0.406941 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9119724 1.3636750 1.3463884 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 213.0903822977 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= 9.19D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\tereact_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000733 -0.000022 -0.000004 Ang= -0.08 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692534991 A.U. after 9 cycles NFock= 9 Conv=0.55D-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 -0.000043555 0.000046693 0.000104686 2 1 -0.000008198 -0.000020916 -0.000058622 3 1 -0.000011756 -0.000025794 0.000001969 4 6 0.000037450 -0.000080247 -0.000121632 5 1 0.000007306 0.000000265 0.000000736 6 6 -0.000126786 0.000062479 0.000105669 7 1 0.000080595 0.000023108 -0.000023799 8 1 0.000028855 0.000002212 -0.000040629 9 6 0.000061252 0.000031318 0.000067048 10 1 -0.000035930 -0.000008679 0.000008422 11 1 -0.000004015 -0.000010830 0.000021105 12 6 0.000045791 0.000076422 -0.000149303 13 1 -0.000001909 -0.000007206 0.000012577 14 6 -0.000038250 -0.000098050 0.000093000 15 1 0.000006298 -0.000008807 -0.000029458 16 1 0.000002852 0.000018033 0.000008232 ------------------------------------------------------------------- Cartesian Forces: Max 0.000149303 RMS 0.000055246 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000105327 RMS 0.000029418 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 4 5 6 7 DE= -2.22D-06 DEPred=-2.96D-06 R= 7.49D-01 TightC=F SS= 1.41D+00 RLast= 2.74D-02 DXNew= 2.4000D+00 8.2058D-02 Trust test= 7.49D-01 RLast= 2.74D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00182 0.00232 0.00245 0.01305 0.01738 Eigenvalues --- 0.02677 0.02690 0.02951 0.03951 0.04270 Eigenvalues --- 0.04339 0.05237 0.05383 0.08968 0.09761 Eigenvalues --- 0.12671 0.12762 0.14959 0.15908 0.15991 Eigenvalues --- 0.16000 0.16016 0.16083 0.20712 0.21356 Eigenvalues --- 0.22117 0.23280 0.28038 0.28481 0.29067 Eigenvalues --- 0.36744 0.37194 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37259 0.37297 0.37407 Eigenvalues --- 0.54658 0.61573 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-1.61006952D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.74106 0.23933 0.01887 -0.00604 0.00677 Iteration 1 RMS(Cart)= 0.00097581 RMS(Int)= 0.00000067 Iteration 2 RMS(Cart)= 0.00000068 RMS(Int)= 0.00000052 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00000 0.00003 -0.00004 0.00000 2.03079 R2 2.02837 0.00001 0.00001 0.00002 0.00003 2.02839 R3 2.48712 0.00005 0.00005 -0.00003 0.00002 2.48715 R4 2.03511 0.00000 0.00002 -0.00002 0.00000 2.03511 R5 2.85145 0.00002 0.00022 -0.00025 -0.00004 2.85141 R6 2.05136 0.00003 0.00003 0.00004 0.00007 2.05143 R7 2.04990 -0.00001 0.00000 0.00000 0.00001 2.04991 R8 2.93443 -0.00002 -0.00022 0.00021 -0.00001 2.93441 R9 2.04989 0.00000 0.00003 -0.00001 0.00002 2.04991 R10 2.05140 0.00000 0.00009 -0.00009 0.00000 2.05140 R11 2.85142 0.00002 0.00007 -0.00011 -0.00004 2.85138 R12 2.03508 0.00001 0.00007 -0.00005 0.00002 2.03510 R13 2.48732 -0.00011 -0.00008 -0.00007 -0.00016 2.48716 R14 2.03080 0.00000 0.00005 -0.00005 -0.00001 2.03079 R15 2.02838 0.00000 -0.00001 0.00002 0.00001 2.02839 A1 2.03013 -0.00002 -0.00013 -0.00002 -0.00015 2.02998 A2 2.12622 0.00000 0.00006 -0.00005 0.00000 2.12623 A3 2.12682 0.00003 0.00007 0.00007 0.00015 2.12697 A4 2.08884 -0.00002 -0.00007 0.00002 -0.00005 2.08879 A5 2.17812 0.00006 0.00019 0.00003 0.00023 2.17835 A6 2.01607 -0.00004 -0.00012 -0.00005 -0.00016 2.01591 A7 1.91873 0.00007 0.00032 0.00028 0.00060 1.91933 A8 1.91915 0.00002 0.00007 0.00003 0.00009 1.91925 A9 1.94357 -0.00003 -0.00014 0.00003 -0.00011 1.94346 A10 1.87994 0.00000 -0.00005 0.00007 0.00002 1.87996 A11 1.89118 -0.00004 0.00001 -0.00022 -0.00021 1.89097 A12 1.90995 -0.00003 -0.00021 -0.00019 -0.00040 1.90955 A13 1.90955 -0.00003 -0.00023 0.00021 -0.00002 1.90953 A14 1.89124 -0.00003 -0.00022 -0.00004 -0.00025 1.89099 A15 1.94330 0.00005 0.00036 -0.00022 0.00014 1.94344 A16 1.88001 0.00001 -0.00010 0.00005 -0.00005 1.87996 A17 1.91894 0.00002 0.00027 0.00004 0.00031 1.91925 A18 1.91949 -0.00002 -0.00010 -0.00003 -0.00014 1.91935 A19 2.01616 -0.00003 0.00003 -0.00022 -0.00018 2.01598 A20 2.17812 0.00004 0.00014 0.00004 0.00019 2.17830 A21 2.08878 -0.00001 -0.00018 0.00016 -0.00002 2.08876 A22 2.12621 0.00000 0.00010 -0.00009 0.00001 2.12622 A23 2.12687 0.00002 -0.00003 0.00014 0.00011 2.12697 A24 2.03010 -0.00001 -0.00007 -0.00005 -0.00012 2.02998 D1 -3.14052 -0.00005 -0.00077 -0.00004 -0.00081 -3.14133 D2 0.02044 -0.00006 -0.00141 -0.00027 -0.00168 0.01876 D3 -0.00354 0.00001 0.00001 0.00061 0.00063 -0.00291 D4 -3.12576 0.00000 -0.00063 0.00039 -0.00025 -3.12601 D5 -2.18455 -0.00002 0.00104 -0.00201 -0.00097 -2.18551 D6 -0.11761 0.00004 0.00122 -0.00173 -0.00052 -0.11813 D7 2.00246 0.00000 0.00091 -0.00194 -0.00103 2.00143 D8 0.97569 -0.00004 0.00042 -0.00223 -0.00181 0.97388 D9 3.04262 0.00002 0.00059 -0.00195 -0.00136 3.04127 D10 -1.12049 -0.00002 0.00029 -0.00216 -0.00187 -1.12236 D11 1.01565 0.00000 0.00070 0.00000 0.00070 1.01634 D12 -1.02965 0.00003 0.00107 -0.00016 0.00091 -1.02873 D13 3.14035 0.00004 0.00111 0.00005 0.00116 3.14151 D14 -1.09673 -0.00004 0.00038 -0.00023 0.00015 -1.09657 D15 3.14117 -0.00002 0.00075 -0.00038 0.00037 3.14154 D16 1.02798 -0.00001 0.00080 -0.00018 0.00062 1.02860 D17 3.14107 -0.00001 0.00055 -0.00008 0.00047 3.14154 D18 1.09578 0.00002 0.00092 -0.00024 0.00069 1.09646 D19 -1.01741 0.00003 0.00097 -0.00003 0.00094 -1.01648 D20 1.12140 -0.00002 -0.00063 0.00058 -0.00005 1.12135 D21 -2.00316 0.00001 -0.00022 0.00151 0.00129 -2.00186 D22 -3.04254 -0.00001 -0.00050 0.00073 0.00022 -3.04231 D23 0.11609 0.00001 -0.00009 0.00166 0.00157 0.11766 D24 -0.97518 0.00000 -0.00053 0.00079 0.00027 -0.97492 D25 2.18344 0.00002 -0.00011 0.00173 0.00161 2.18506 D26 -0.01775 -0.00004 -0.00075 -0.00056 -0.00131 -0.01906 D27 3.12680 -0.00002 -0.00040 -0.00055 -0.00095 3.12585 D28 3.14154 -0.00001 -0.00032 0.00042 0.00009 -3.14156 D29 0.00290 0.00000 0.00002 0.00042 0.00045 0.00335 Item Value Threshold Converged? Maximum Force 0.000105 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.003460 0.001800 NO RMS Displacement 0.000976 0.001200 YES Predicted change in Energy=-3.127882D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.047122 -11.831118 2.405713 2 1 0 -6.567126 -12.749650 2.689917 3 1 0 -8.120482 -11.836494 2.402263 4 6 0 -6.356599 -10.758098 2.083173 5 1 0 -6.873345 -9.855480 1.803811 6 6 0 -4.850055 -10.681940 2.047008 7 1 0 -4.505079 -9.863945 2.671779 8 1 0 -4.423326 -11.599099 2.438712 9 6 0 -4.330358 -10.446625 0.602776 10 1 0 -4.757142 -9.529489 0.211065 11 1 0 -4.675272 -11.264629 -0.021991 12 6 0 -2.823835 -10.370361 0.566653 13 1 0 -2.306966 -11.272601 0.846978 14 6 0 -2.133431 -9.297393 0.243645 15 1 0 -2.613535 -8.379136 -0.041256 16 1 0 -1.060073 -9.291836 0.247275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074648 0.000000 3 H 1.073379 1.824695 0.000000 4 C 1.316141 2.092544 2.091899 0.000000 5 H 2.072591 3.042232 2.416177 1.076935 0.000000 6 C 2.505272 2.763529 3.486387 1.508901 2.199064 7 H 3.225298 3.546782 4.127315 2.138713 2.522325 8 H 2.634242 2.445967 3.704949 2.138045 3.073418 9 C 3.542346 3.829258 4.419834 2.528685 2.873799 10 H 3.918926 4.448616 4.629868 2.751823 2.668600 11 H 3.440978 3.624754 4.251295 2.741377 3.186029 12 C 4.832402 4.917468 5.794263 3.864013 4.265465 13 H 5.021023 4.871043 6.044324 4.265257 4.876020 14 C 5.936216 6.128619 6.852112 4.832460 5.021191 15 H 6.128665 6.495505 6.946263 4.917640 4.871329 16 H 6.852122 6.946266 7.808242 5.794276 6.044388 6 7 8 9 10 6 C 0.000000 7 H 1.085571 0.000000 8 H 1.084763 1.752645 0.000000 9 C 1.552825 2.156575 2.169678 0.000000 10 H 2.169668 2.496098 3.058942 1.084767 0.000000 11 H 2.156579 3.040934 2.496079 1.085556 1.752635 12 C 2.528655 2.741276 2.751867 1.508884 2.138032 13 H 2.873369 3.185264 2.668182 2.199087 3.073464 14 C 3.542475 3.441151 3.919156 2.505233 2.634158 15 H 3.829592 3.625349 4.449016 2.763470 2.445819 16 H 4.419886 4.251305 4.630046 3.486356 3.704876 11 12 13 14 15 11 H 0.000000 12 C 2.138700 0.000000 13 H 2.522706 1.076928 0.000000 14 C 3.225142 1.316150 2.072576 0.000000 15 H 3.546436 2.092548 3.042217 1.074647 0.000000 16 H 4.127237 2.091907 2.416158 1.073379 1.824696 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 2.956376 0.218806 -0.146697 2 1 0 2.975072 1.293261 -0.154737 3 1 0 3.873020 -0.274922 -0.407732 4 6 0 1.870261 -0.454070 0.169247 5 1 0 1.890321 -1.530814 0.166334 6 6 0 0.543971 0.170040 0.527328 7 1 0 0.210244 -0.196845 1.492981 8 1 0 0.649563 1.247068 0.601982 9 6 0 -0.543951 -0.169933 -0.527238 10 1 0 -0.649490 -1.246967 -0.601920 11 1 0 -0.210272 0.196991 -1.492876 12 6 0 -1.870243 0.454090 -0.169082 13 1 0 -1.890163 1.530826 -0.165136 14 6 0 -2.956420 -0.218920 0.146400 15 1 0 -2.975201 -1.293378 0.153687 16 1 0 -3.873055 0.274700 0.407667 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070920 1.3638037 1.3465686 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 213.0939565861 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= 9.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "L:\GaussView\tereact_gauche2.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000791 0.000016 -0.000014 Ang= -0.09 deg. Keep R1 ints in memory in canonical form, NReq=4722208. 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) = -231.692535280 A.U. after 8 cycles NFock= 8 Conv=0.39D-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 -0.000009864 -0.000008120 -0.000023066 2 1 0.000001899 -0.000001507 0.000008064 3 1 0.000001713 0.000000023 0.000004534 4 6 0.000010359 0.000020519 0.000015256 5 1 -0.000004011 -0.000004067 -0.000007511 6 6 -0.000019830 -0.000003275 0.000040244 7 1 0.000003702 -0.000005121 -0.000008587 8 1 0.000009647 0.000001517 -0.000008367 9 6 0.000014294 0.000002178 -0.000044575 10 1 -0.000007109 -0.000004926 0.000005747 11 1 -0.000010250 -0.000004484 0.000005138 12 6 0.000003190 0.000022400 0.000033049 13 1 0.000000962 -0.000011138 -0.000015603 14 6 0.000008636 -0.000007576 0.000004592 15 1 -0.000001664 0.000002325 -0.000008010 16 1 -0.000001674 0.000001253 -0.000000905 ------------------------------------------------------------------- Cartesian Forces: Max 0.000044575 RMS 0.000013386 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000021267 RMS 0.000006025 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 4 5 6 7 8 DE= -2.89D-07 DEPred=-3.13D-07 R= 9.24D-01 Trust test= 9.24D-01 RLast= 5.51D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00189 0.00223 0.00245 0.01432 0.01897 Eigenvalues --- 0.02658 0.02678 0.02994 0.03955 0.04282 Eigenvalues --- 0.04456 0.05222 0.05385 0.08884 0.09063 Eigenvalues --- 0.12703 0.12743 0.14875 0.15871 0.15990 Eigenvalues --- 0.16001 0.16036 0.16081 0.20508 0.21320 Eigenvalues --- 0.22204 0.23358 0.28007 0.28482 0.29079 Eigenvalues --- 0.36758 0.37218 0.37226 0.37230 0.37230 Eigenvalues --- 0.37231 0.37242 0.37256 0.37331 0.37494 Eigenvalues --- 0.54478 0.61747 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-8.35009109D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85247 0.10477 0.03935 0.00420 -0.00078 Iteration 1 RMS(Cart)= 0.00034821 RMS(Int)= 0.00000014 Iteration 2 RMS(Cart)= 0.00000009 RMS(Int)= 0.00000011 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03079 0.00000 0.00001 0.00000 0.00001 2.03080 R2 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 R3 2.48715 0.00001 0.00001 0.00001 0.00001 2.48716 R4 2.03511 0.00000 0.00000 0.00000 0.00000 2.03511 R5 2.85141 0.00000 0.00003 -0.00004 -0.00001 2.85140 R6 2.05143 -0.00001 0.00000 -0.00001 -0.00001 2.05142 R7 2.04991 0.00000 0.00000 0.00000 0.00000 2.04990 R8 2.93441 0.00002 -0.00003 0.00010 0.00007 2.93449 R9 2.04991 0.00000 0.00000 -0.00001 -0.00001 2.04990 R10 2.05140 0.00000 0.00002 -0.00001 0.00001 2.05141 R11 2.85138 0.00001 0.00000 0.00002 0.00002 2.85140 R12 2.03510 0.00001 0.00001 0.00000 0.00001 2.03511 R13 2.48716 0.00000 0.00001 -0.00002 -0.00001 2.48715 R14 2.03079 0.00000 0.00001 0.00000 0.00001 2.03080 R15 2.02839 0.00000 0.00000 0.00000 0.00000 2.02839 A1 2.02998 0.00000 0.00000 0.00000 -0.00001 2.02997 A2 2.12623 0.00000 0.00001 -0.00002 -0.00001 2.12622 A3 2.12697 0.00000 -0.00001 0.00003 0.00002 2.12699 A4 2.08879 0.00000 -0.00001 -0.00002 -0.00003 2.08876 A5 2.17835 0.00000 0.00001 0.00000 0.00002 2.17837 A6 2.01591 0.00000 -0.00001 0.00002 0.00001 2.01592 A7 1.91933 0.00001 -0.00003 0.00014 0.00011 1.91944 A8 1.91925 0.00001 0.00000 0.00008 0.00009 1.91933 A9 1.94346 -0.00001 -0.00001 -0.00004 -0.00005 1.94341 A10 1.87996 0.00000 -0.00001 0.00003 0.00002 1.87998 A11 1.89097 0.00000 0.00003 -0.00009 -0.00006 1.89091 A12 1.90955 -0.00001 0.00003 -0.00013 -0.00010 1.90945 A13 1.90953 0.00000 -0.00003 -0.00003 -0.00006 1.90947 A14 1.89099 0.00000 0.00000 -0.00008 -0.00007 1.89092 A15 1.94344 -0.00001 0.00003 -0.00007 -0.00005 1.94340 A16 1.87996 0.00000 -0.00001 0.00002 0.00001 1.87997 A17 1.91925 0.00001 0.00001 0.00009 0.00009 1.91934 A18 1.91935 0.00001 0.00001 0.00007 0.00008 1.91943 A19 2.01598 -0.00001 0.00003 -0.00007 -0.00004 2.01594 A20 2.17830 0.00001 0.00000 0.00005 0.00005 2.17835 A21 2.08876 0.00000 -0.00003 0.00002 0.00000 2.08876 A22 2.12622 0.00000 0.00002 -0.00003 -0.00001 2.12622 A23 2.12697 0.00000 -0.00002 0.00004 0.00002 2.12699 A24 2.02998 0.00000 0.00000 -0.00001 -0.00001 2.02997 D1 -3.14133 0.00000 0.00000 -0.00009 -0.00009 -3.14142 D2 0.01876 0.00001 -0.00001 0.00029 0.00028 0.01904 D3 -0.00291 -0.00001 -0.00009 -0.00021 -0.00030 -0.00321 D4 -3.12601 0.00000 -0.00010 0.00017 0.00007 -3.12594 D5 -2.18551 -0.00001 0.00062 -0.00081 -0.00018 -2.18570 D6 -0.11813 0.00000 0.00059 -0.00063 -0.00004 -0.11817 D7 2.00143 0.00000 0.00061 -0.00076 -0.00015 2.00128 D8 0.97388 0.00000 0.00062 -0.00045 0.00017 0.97405 D9 3.04127 0.00001 0.00058 -0.00027 0.00031 3.04158 D10 -1.12236 0.00000 0.00061 -0.00040 0.00021 -1.12215 D11 1.01634 0.00000 0.00002 0.00008 0.00010 1.01644 D12 -1.02873 0.00000 0.00005 0.00012 0.00017 -1.02857 D13 3.14151 0.00000 0.00003 0.00012 0.00015 -3.14152 D14 -1.09657 0.00000 0.00005 -0.00001 0.00004 -1.09654 D15 3.14154 0.00000 0.00008 0.00002 0.00010 -3.14155 D16 1.02860 0.00000 0.00005 0.00003 0.00008 1.02868 D17 3.14154 0.00000 0.00003 0.00007 0.00011 -3.14154 D18 1.09646 0.00001 0.00006 0.00011 0.00017 1.09663 D19 -1.01648 0.00000 0.00004 0.00011 0.00015 -1.01632 D20 1.12135 0.00001 0.00034 0.00066 0.00099 1.12234 D21 -2.00186 0.00000 0.00024 0.00029 0.00053 -2.00133 D22 -3.04231 0.00000 0.00032 0.00063 0.00095 -3.04136 D23 0.11766 -0.00001 0.00022 0.00027 0.00049 0.11815 D24 -0.97492 0.00001 0.00032 0.00075 0.00107 -0.97385 D25 2.18506 0.00000 0.00021 0.00039 0.00060 2.18566 D26 -0.01906 0.00000 0.00003 -0.00006 -0.00003 -0.01909 D27 3.12585 0.00001 0.00004 0.00017 0.00021 3.12606 D28 -3.14156 -0.00001 -0.00008 -0.00043 -0.00051 3.14112 D29 0.00335 0.00000 -0.00007 -0.00020 -0.00027 0.00308 Item Value Threshold Converged? Maximum Force 0.000021 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001643 0.001800 YES RMS Displacement 0.000348 0.001200 YES Predicted change in Energy=-2.283154D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0746 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3161 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0769 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5089 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0856 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0848 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5528 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0848 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0856 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5089 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0769 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3162 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0746 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3092 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.8239 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.8666 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6789 -DE/DX = 0.0 ! ! A5 A(1,4,6) 124.8103 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.5031 -DE/DX = 0.0 ! ! A7 A(4,6,7) 109.9698 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.9647 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.352 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.7138 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.3447 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.4092 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.4082 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.3458 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.351 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.7137 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.9647 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.9708 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5069 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.8076 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6772 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.8236 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.8667 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3095 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9849 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 1.0747 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -0.1668 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -179.1072 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -125.2207 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -6.7683 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) 114.6734 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) 55.7993 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) 174.2517 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) -64.3066 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) 58.232 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -58.942 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) -180.0045 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -62.8291 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -180.0032 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.9343 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -180.0032 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 62.8227 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.2398 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 64.2486 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -114.6983 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -174.3116 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 6.7415 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -55.8587 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 125.1945 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.0918 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 179.0979 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) 180.0021 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.1918 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -7.047122 -11.831118 2.405713 2 1 0 -6.567126 -12.749650 2.689917 3 1 0 -8.120482 -11.836494 2.402263 4 6 0 -6.356599 -10.758098 2.083173 5 1 0 -6.873345 -9.855480 1.803811 6 6 0 -4.850055 -10.681940 2.047008 7 1 0 -4.505079 -9.863945 2.671779 8 1 0 -4.423326 -11.599099 2.438712 9 6 0 -4.330358 -10.446625 0.602776 10 1 0 -4.757142 -9.529489 0.211065 11 1 0 -4.675272 -11.264629 -0.021991 12 6 0 -2.823835 -10.370361 0.566653 13 1 0 -2.306966 -11.272601 0.846978 14 6 0 -2.133431 -9.297393 0.243645 15 1 0 -2.613535 -8.379136 -0.041256 16 1 0 -1.060073 -9.291836 0.247275 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074648 0.000000 3 H 1.073379 1.824695 0.000000 4 C 1.316141 2.092544 2.091899 0.000000 5 H 2.072591 3.042232 2.416177 1.076935 0.000000 6 C 2.505272 2.763529 3.486387 1.508901 2.199064 7 H 3.225298 3.546782 4.127315 2.138713 2.522325 8 H 2.634242 2.445967 3.704949 2.138045 3.073418 9 C 3.542346 3.829258 4.419834 2.528685 2.873799 10 H 3.918926 4.448616 4.629868 2.751823 2.668600 11 H 3.440978 3.624754 4.251295 2.741377 3.186029 12 C 4.832402 4.917468 5.794263 3.864013 4.265465 13 H 5.021023 4.871043 6.044324 4.265257 4.876020 14 C 5.936216 6.128619 6.852112 4.832460 5.021191 15 H 6.128665 6.495505 6.946263 4.917640 4.871329 16 H 6.852122 6.946266 7.808242 5.794276 6.044388 6 7 8 9 10 6 C 0.000000 7 H 1.085571 0.000000 8 H 1.084763 1.752645 0.000000 9 C 1.552825 2.156575 2.169678 0.000000 10 H 2.169668 2.496098 3.058942 1.084767 0.000000 11 H 2.156579 3.040934 2.496079 1.085556 1.752635 12 C 2.528655 2.741276 2.751867 1.508884 2.138032 13 H 2.873369 3.185264 2.668182 2.199087 3.073464 14 C 3.542475 3.441151 3.919156 2.505233 2.634158 15 H 3.829592 3.625349 4.449016 2.763470 2.445819 16 H 4.419886 4.251305 4.630046 3.486356 3.704876 11 12 13 14 15 11 H 0.000000 12 C 2.138700 0.000000 13 H 2.522706 1.076928 0.000000 14 C 3.225142 1.316150 2.072576 0.000000 15 H 3.546436 2.092548 3.042217 1.074647 0.000000 16 H 4.127237 2.091907 2.416158 1.073379 1.824696 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 2.956376 0.218806 -0.146697 2 1 0 2.975072 1.293261 -0.154737 3 1 0 3.873020 -0.274922 -0.407732 4 6 0 1.870261 -0.454070 0.169247 5 1 0 1.890321 -1.530814 0.166334 6 6 0 0.543971 0.170040 0.527328 7 1 0 0.210244 -0.196845 1.492981 8 1 0 0.649563 1.247068 0.601982 9 6 0 -0.543951 -0.169933 -0.527238 10 1 0 -0.649490 -1.246967 -0.601920 11 1 0 -0.210272 0.196991 -1.492876 12 6 0 -1.870243 0.454090 -0.169082 13 1 0 -1.890163 1.530826 -0.165136 14 6 0 -2.956420 -0.218920 0.146400 15 1 0 -2.975201 -1.293378 0.153687 16 1 0 -3.873055 0.274700 0.407667 --------------------------------------------------------------------- Rotational constants (GHZ): 15.9070920 1.3638037 1.3465686 ********************************************************************** 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 -- -11.17276 -11.17255 -11.16818 -11.16797 -11.15787 Alpha occ. eigenvalues -- -11.15786 -1.09910 -1.05402 -0.97643 -0.86630 Alpha occ. eigenvalues -- -0.76232 -0.75261 -0.65914 -0.63806 -0.61328 Alpha occ. eigenvalues -- -0.56625 -0.56538 -0.52798 -0.49668 -0.48257 Alpha occ. eigenvalues -- -0.46365 -0.37255 -0.35297 Alpha virt. eigenvalues -- 0.18372 0.19659 0.28203 0.28622 0.30479 Alpha virt. eigenvalues -- 0.32312 0.33426 0.34210 0.37389 0.37415 Alpha virt. eigenvalues -- 0.37826 0.39230 0.43787 0.51320 0.53018 Alpha virt. eigenvalues -- 0.60384 0.60433 0.85538 0.90359 0.92873 Alpha virt. eigenvalues -- 0.94066 0.98692 0.99997 1.01562 1.01846 Alpha virt. eigenvalues -- 1.09461 1.10511 1.11893 1.12369 1.12457 Alpha virt. eigenvalues -- 1.19321 1.21500 1.27301 1.30309 1.33136 Alpha virt. eigenvalues -- 1.36150 1.36847 1.39495 1.39600 1.42241 Alpha virt. eigenvalues -- 1.43028 1.46180 1.62115 1.66277 1.72138 Alpha virt. eigenvalues -- 1.76261 1.81098 1.98570 2.16359 2.22780 Alpha virt. eigenvalues -- 2.52947 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195543 0.399802 0.396010 0.544580 -0.040981 -0.080086 2 H 0.399802 0.469528 -0.021668 -0.054804 0.002310 -0.001950 3 H 0.396010 -0.021668 0.466150 -0.051141 -0.002116 0.002628 4 C 0.544580 -0.054804 -0.051141 5.268814 0.398238 0.273838 5 H -0.040981 0.002310 -0.002116 0.398238 0.459311 -0.040154 6 C -0.080086 -0.001950 0.002628 0.273838 -0.040154 5.462937 7 H 0.000950 0.000058 -0.000059 -0.045516 -0.000553 0.382655 8 H 0.001785 0.002263 0.000055 -0.049638 0.002211 0.391655 9 C 0.000763 0.000056 -0.000070 -0.082155 -0.000137 0.234589 10 H 0.000182 0.000003 0.000000 -0.000106 0.001403 -0.043497 11 H 0.000917 0.000062 -0.000010 0.000959 0.000209 -0.049124 12 C -0.000055 -0.000001 0.000001 0.004458 -0.000032 -0.082159 13 H 0.000002 0.000000 0.000000 -0.000032 0.000000 -0.000139 14 C 0.000000 0.000000 0.000000 -0.000055 0.000002 0.000763 15 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000056 16 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 7 8 9 10 11 12 1 C 0.000950 0.001785 0.000763 0.000182 0.000917 -0.000055 2 H 0.000058 0.002263 0.000056 0.000003 0.000062 -0.000001 3 H -0.000059 0.000055 -0.000070 0.000000 -0.000010 0.000001 4 C -0.045516 -0.049638 -0.082155 -0.000106 0.000959 0.004458 5 H -0.000553 0.002211 -0.000137 0.001403 0.000209 -0.000032 6 C 0.382655 0.391655 0.234589 -0.043497 -0.049124 -0.082159 7 H 0.500992 -0.022577 -0.049127 -0.001045 0.003367 0.000961 8 H -0.022577 0.499279 -0.043497 0.002813 -0.001046 -0.000107 9 C -0.049127 -0.043497 5.462934 0.391656 0.382651 0.273827 10 H -0.001045 0.002813 0.391656 0.499277 -0.022577 -0.049640 11 H 0.003367 -0.001046 0.382651 -0.022577 0.500991 -0.045523 12 C 0.000961 -0.000107 0.273827 -0.049640 -0.045523 5.268836 13 H 0.000209 0.001405 -0.040150 0.002211 -0.000551 0.398237 14 C 0.000916 0.000182 -0.080092 0.001785 0.000948 0.544583 15 H 0.000061 0.000003 -0.001950 0.002263 0.000058 -0.054803 16 H -0.000010 0.000000 0.002628 0.000055 -0.000059 -0.051142 13 14 15 16 1 C 0.000002 0.000000 0.000000 0.000000 2 H 0.000000 0.000000 0.000000 0.000000 3 H 0.000000 0.000000 0.000000 0.000000 4 C -0.000032 -0.000055 -0.000001 0.000001 5 H 0.000000 0.000002 0.000000 0.000000 6 C -0.000139 0.000763 0.000056 -0.000070 7 H 0.000209 0.000916 0.000061 -0.000010 8 H 0.001405 0.000182 0.000003 0.000000 9 C -0.040150 -0.080092 -0.001950 0.002628 10 H 0.002211 0.001785 0.002263 0.000055 11 H -0.000551 0.000948 0.000058 -0.000059 12 C 0.398237 0.544583 -0.054803 -0.051142 13 H 0.459310 -0.040982 0.002310 -0.002115 14 C -0.040982 5.195546 0.399802 0.396009 15 H 0.002310 0.399802 0.469529 -0.021668 16 H -0.002115 0.396009 -0.021668 0.466154 Mulliken charges: 1 1 C -0.419411 2 H 0.204342 3 H 0.210221 4 C -0.207438 5 H 0.220289 6 C -0.451943 7 H 0.228718 8 H 0.215214 9 C -0.451926 10 H 0.215216 11 H 0.228727 12 C -0.207443 13 H 0.220286 14 C -0.419409 15 H 0.204341 16 H 0.210217 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004848 4 C 0.012851 6 C -0.008011 9 C -0.007984 12 C 0.012843 14 C -0.004851 Electronic spatial extent (au): = 910.2979 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0001 Y= 0.0000 Z= 0.0003 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.8998 YY= -36.1949 ZZ= -42.0925 XY= 0.0375 XZ= -1.6277 YZ= -0.2398 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.1626 YY= 2.8675 ZZ= -3.0301 XY= 0.0375 XZ= -1.6277 YZ= -0.2398 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0006 YYY= -0.0002 ZZZ= 0.0008 XYY= 0.0003 XXY= -0.0031 XXZ= -0.0005 XZZ= 0.0009 YZZ= 0.0000 YYZ= 0.0012 XYZ= -0.0059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1018.1946 YYYY= -93.2279 ZZZZ= -87.8068 XXXY= -3.9095 XXXZ= -36.2297 YYYX= 1.7146 YYYZ= -0.1313 ZZZX= -1.0233 ZZZY= -1.3286 XXYY= -183.2123 XXZZ= -217.9018 YYZZ= -33.4075 XXYZ= 1.2264 YYXZ= -0.6208 ZZXY= 0.2034 N-N= 2.130939565861D+02 E-N=-9.643628982071D+02 KE= 2.312829489608D+02 1|1| IMPERIAL COLLEGE-CHWS-289|FOpt|RHF|3-21G|C6H10|STM13|12-Oct-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,-7.0471222047,-11.8311183413,2.405712887|H,-6.567126 4058,-12.749650108,2.6899166002|H,-8.1204821642,-11.8364937804,2.40226 27685|C,-6.356598996,-10.7580977762,2.0831731207|H,-6.8733448944,-9.85 5479923,1.8038110255|C,-4.8500549545,-10.6819396671,2.0470076123|H,-4. 5050788401,-9.86394459,2.6717786839|H,-4.4233259314,-11.5990987017,2.4 387121882|C,-4.3303576001,-10.4466245444,0.6027755773|H,-4.7571418119, -9.5294893249,0.2110654436|H,-4.675272498,-11.2646294613,-0.0219913389 |C,-2.8238353077,-10.3703607984,0.5666525614|H,-2.3069664055,-11.27260 08958,0.8469784146|C,-2.1334313487,-9.2973931076,0.2436454781|H,-2.613 5352557,-8.3791358243,-0.0412563038|H,-1.0600727913,-9.2918355856,0.24 72754215||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6925353|RMSD=3.87 9e-009|RMSF=1.339e-005|Dipole=-0.000021,0.0000398,0.0001287|Quadrupole =0.8487463,1.6466511,-2.4953974,-0.4806264,0.4606337,-1.0206225|PG=C01 [X(C6H10)]||@ Once you get people laughing, they're listening and you can tell them almost anything. -- Herb Gardner Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Oct 12 16:29:06 2015.