Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 5136. 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 26-Feb-2016 ****************************************** %chk=C:\G09W\Scratch\gauche 6 t.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 1.2275 -0.08504 0.09394 C 0.25944 -0.76352 -0.89305 C -1.00854 -1.21133 -0.14252 C -1.69341 0.01636 0.48624 C -0.95121 1.08217 0.87324 C 2.06554 0.88777 -0.33951 H -1.68115 -1.68273 -0.82828 H -0.00802 -0.07078 -1.66343 H 0.73529 -1.61652 -1.32991 H 1.23843 -0.38173 1.12192 H -2.75526 0.02786 0.61754 H 2.73815 1.35918 0.34625 H -0.74107 -1.90406 0.62786 H -1.42707 1.93518 1.3101 H 0.11064 1.07068 0.74194 H 2.05462 1.18445 -1.3675 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,6) 1.3552 estimate D2E/DX2 ! ! R3 R(1,10) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.54 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,9) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,7) 1.07 estimate D2E/DX2 ! ! R9 R(3,13) 1.07 estimate D2E/DX2 ! ! R10 R(4,5) 1.3552 estimate D2E/DX2 ! ! R11 R(4,11) 1.07 estimate D2E/DX2 ! ! R12 R(5,14) 1.07 estimate D2E/DX2 ! ! R13 R(5,15) 1.07 estimate D2E/DX2 ! ! R14 R(6,12) 1.07 estimate D2E/DX2 ! ! R15 R(6,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,10) 120.0 estimate D2E/DX2 ! ! A3 A(6,1,10) 120.0 estimate D2E/DX2 ! ! A4 A(1,2,3) 109.4712 estimate D2E/DX2 ! ! A5 A(1,2,8) 109.4712 estimate D2E/DX2 ! ! A6 A(1,2,9) 109.4712 estimate D2E/DX2 ! ! A7 A(3,2,8) 109.4712 estimate D2E/DX2 ! ! A8 A(3,2,9) 109.4712 estimate D2E/DX2 ! ! A9 A(8,2,9) 109.4712 estimate D2E/DX2 ! ! A10 A(2,3,4) 109.4712 estimate D2E/DX2 ! ! A11 A(2,3,7) 109.4712 estimate D2E/DX2 ! ! A12 A(2,3,13) 109.4712 estimate D2E/DX2 ! ! A13 A(4,3,7) 109.4712 estimate D2E/DX2 ! ! A14 A(4,3,13) 109.4712 estimate D2E/DX2 ! ! A15 A(7,3,13) 109.4712 estimate D2E/DX2 ! ! A16 A(3,4,5) 120.0 estimate D2E/DX2 ! ! A17 A(3,4,11) 120.0 estimate D2E/DX2 ! ! A18 A(5,4,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,5,14) 120.0 estimate D2E/DX2 ! ! A20 A(4,5,15) 120.0 estimate D2E/DX2 ! ! A21 A(14,5,15) 120.0 estimate D2E/DX2 ! ! A22 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,16) 120.0 estimate D2E/DX2 ! ! A24 A(12,6,16) 120.0 estimate D2E/DX2 ! ! D1 D(6,1,2,3) -150.0 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -30.0 estimate D2E/DX2 ! ! D3 D(6,1,2,9) 90.0 estimate D2E/DX2 ! ! D4 D(10,1,2,3) 30.0 estimate D2E/DX2 ! ! D5 D(10,1,2,8) 150.0 estimate D2E/DX2 ! ! D6 D(10,1,2,9) -90.0 estimate D2E/DX2 ! ! D7 D(2,1,6,12) 179.9998 estimate D2E/DX2 ! ! D8 D(2,1,6,16) -0.0001 estimate D2E/DX2 ! ! D9 D(10,1,6,12) -0.0002 estimate D2E/DX2 ! ! D10 D(10,1,6,16) 179.9999 estimate D2E/DX2 ! ! D11 D(1,2,3,4) 60.0 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 180.0 estimate D2E/DX2 ! ! D13 D(1,2,3,13) -60.0 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -60.0 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 60.0 estimate D2E/DX2 ! ! D16 D(8,2,3,13) 180.0 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 180.0 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -60.0 estimate D2E/DX2 ! ! D19 D(9,2,3,13) 60.0 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -30.0 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 150.0 estimate D2E/DX2 ! ! D22 D(7,3,4,5) -150.0 estimate D2E/DX2 ! ! D23 D(7,3,4,11) 30.0 estimate D2E/DX2 ! ! D24 D(13,3,4,5) 90.0 estimate D2E/DX2 ! ! D25 D(13,3,4,11) -90.0 estimate D2E/DX2 ! ! D26 D(3,4,5,14) 179.9999 estimate D2E/DX2 ! ! D27 D(3,4,5,15) -0.0002 estimate D2E/DX2 ! ! D28 D(11,4,5,14) -0.0001 estimate D2E/DX2 ! ! D29 D(11,4,5,15) 179.9998 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.227498 -0.085045 0.093935 2 6 0 0.259442 -0.763520 -0.893050 3 6 0 -1.008536 -1.211326 -0.142517 4 6 0 -1.693407 0.016363 0.486236 5 6 0 -0.951214 1.082172 0.873237 6 6 0 2.065544 0.887772 -0.339509 7 1 0 -1.681146 -1.682734 -0.828279 8 1 0 -0.008022 -0.070784 -1.663427 9 1 0 0.735294 -1.616525 -1.329911 10 1 0 1.238428 -0.381725 1.121924 11 1 0 -2.755257 0.027858 0.617539 12 1 0 2.738152 1.359182 0.346255 13 1 0 -0.741072 -1.904062 0.627860 14 1 0 -1.427066 1.935178 1.310096 15 1 0 0.110637 1.070676 0.741936 16 1 0 2.054615 1.184452 -1.367498 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.514809 1.540000 0.000000 4 C 2.948875 2.514809 1.540000 0.000000 5 C 2.591620 2.827019 2.509019 1.355200 0.000000 6 C 1.355200 2.509019 3.727598 3.946000 3.257203 7 H 3.444314 2.148263 1.070000 2.148263 3.327561 8 H 2.148263 1.070000 2.148263 2.732978 2.941697 9 H 2.148263 1.070000 2.148263 3.444314 3.870547 10 H 1.070000 2.272510 2.708485 3.026256 2.645632 11 H 4.018613 3.463607 2.272510 1.070000 2.105120 12 H 2.105120 3.490808 4.569910 4.632652 3.737093 13 H 2.732978 2.148263 1.070000 2.148263 3.003658 14 H 3.550642 3.870547 3.490808 2.105120 1.070000 15 H 1.732909 2.461625 2.691159 2.105120 1.070000 16 H 2.105120 2.691159 4.077159 4.341478 3.750515 6 7 8 9 10 6 C 0.000000 7 H 4.569911 0.000000 8 H 2.640315 2.468846 0.000000 9 H 3.003658 2.468846 1.747303 0.000000 10 H 2.105120 3.744306 3.067328 2.790944 0.000000 11 H 4.989541 2.483995 3.572092 4.322095 4.046194 12 H 1.070000 5.492083 3.691218 3.959268 2.425200 13 H 4.075197 1.747303 3.024610 2.468846 2.545589 14 H 4.002072 4.210284 3.857383 4.925447 3.536708 15 H 2.241571 3.641062 2.665104 3.450188 1.877704 16 H 1.070000 4.739981 2.432624 3.096367 3.052261 11 12 13 14 15 11 H 0.000000 12 H 5.658937 0.000000 13 H 2.790944 4.778395 0.000000 14 H 2.425200 4.313908 3.959267 0.000000 15 H 3.052261 2.672757 3.096367 1.853294 0.000000 16 H 5.330381 1.853294 4.619116 4.455918 2.870838 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.144789 -0.135558 0.458344 2 6 0 0.251130 -1.131929 -0.303378 3 6 0 -1.203930 -0.990381 0.180735 4 6 0 -1.695252 0.445156 -0.082772 5 6 0 -0.815310 1.475730 -0.069158 6 6 0 2.249766 0.375682 -0.136825 7 1 0 -1.824849 -1.682664 -0.348512 8 1 0 0.299821 -0.925142 -1.352076 9 1 0 0.592503 -2.129347 -0.120292 10 1 0 0.893271 0.153075 1.457508 11 1 0 -2.731386 0.628883 -0.276607 12 1 0 2.870683 1.067968 0.392421 13 1 0 -1.252621 -1.197168 1.229434 14 1 0 -1.156683 2.473148 -0.252246 15 1 0 0.220823 1.292003 0.124680 16 1 0 2.501284 0.087047 -1.135989 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7228383 2.8316939 2.0752903 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 226.4393750408 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 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=4723774. 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) = -231.651689228 A.U. after 12 cycles NFock= 12 Conv=0.51D-08 -V/T= 2.0015 ********************************************************************** 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 -- -11.18276 -11.17017 -11.16858 -11.16575 -11.15481 Alpha occ. eigenvalues -- -11.14227 -1.10750 -1.03026 -0.97382 -0.86656 Alpha occ. eigenvalues -- -0.77475 -0.74208 -0.65620 -0.63123 -0.62348 Alpha occ. eigenvalues -- -0.56613 -0.54928 -0.53747 -0.50016 -0.48384 Alpha occ. eigenvalues -- -0.46958 -0.34628 -0.33457 Alpha virt. eigenvalues -- 0.17407 0.18672 0.28546 0.30241 0.30493 Alpha virt. eigenvalues -- 0.32305 0.35224 0.36199 0.36882 0.38171 Alpha virt. eigenvalues -- 0.39889 0.40851 0.44032 0.49877 0.50877 Alpha virt. eigenvalues -- 0.56504 0.59734 0.86809 0.93776 0.94391 Alpha virt. eigenvalues -- 0.96474 0.99490 1.01205 1.02791 1.05185 Alpha virt. eigenvalues -- 1.08210 1.08787 1.10221 1.13616 1.16061 Alpha virt. eigenvalues -- 1.16410 1.25736 1.31445 1.34135 1.35563 Alpha virt. eigenvalues -- 1.36839 1.39685 1.40772 1.42557 1.44154 Alpha virt. eigenvalues -- 1.47834 1.52810 1.55300 1.67502 1.72554 Alpha virt. eigenvalues -- 1.77728 1.92741 2.03555 2.13718 2.40648 Alpha virt. eigenvalues -- 2.53580 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.510651 0.263831 -0.091873 0.010180 -0.074395 0.531764 2 C 0.263831 5.431528 0.256483 -0.087072 -0.007051 -0.083732 3 C -0.091873 0.256483 5.452262 0.265849 -0.079077 0.003212 4 C 0.010180 -0.087072 0.265849 5.314679 0.517072 0.001333 5 C -0.074395 -0.007051 -0.079077 0.517072 5.359624 -0.019935 6 C 0.531764 -0.083732 0.003212 0.001333 -0.019935 5.229930 7 H 0.003942 -0.038566 0.391116 -0.043962 0.002485 -0.000068 8 H -0.047037 0.388866 -0.043205 0.000847 0.002866 0.000588 9 H -0.044973 0.386795 -0.043014 0.004115 -0.000128 -0.001108 10 H 0.401697 -0.030768 -0.001617 0.001513 -0.006076 -0.038106 11 H -0.000086 0.001937 -0.031421 0.403996 -0.039832 -0.000008 12 H -0.054704 0.002623 -0.000077 -0.000006 0.000074 0.396310 13 H -0.002285 -0.045166 0.383625 -0.046853 -0.000209 0.000019 14 H 0.000436 0.000086 0.002603 -0.048182 0.394797 0.000329 15 H -0.033223 -0.007408 -0.001324 -0.057532 0.395034 -0.015042 16 H -0.055565 -0.001073 0.000032 -0.000019 0.000078 0.402773 7 8 9 10 11 12 1 C 0.003942 -0.047037 -0.044973 0.401697 -0.000086 -0.054704 2 C -0.038566 0.388866 0.386795 -0.030768 0.001937 0.002623 3 C 0.391116 -0.043205 -0.043014 -0.001617 -0.031421 -0.000077 4 C -0.043962 0.000847 0.004115 0.001513 0.403996 -0.000006 5 C 0.002485 0.002866 -0.000128 -0.006076 -0.039832 0.000074 6 C -0.000068 0.000588 -0.001108 -0.038106 -0.000008 0.396310 7 H 0.494709 -0.001788 -0.002390 0.000015 -0.001509 0.000001 8 H -0.001788 0.475962 -0.019759 0.001726 -0.000002 0.000053 9 H -0.002390 -0.019759 0.485133 0.000592 -0.000028 -0.000054 10 H 0.000015 0.001726 0.000592 0.429061 -0.000027 -0.001027 11 H -0.001509 -0.000002 -0.000028 -0.000027 0.446134 0.000000 12 H 0.000001 0.000053 -0.000054 -0.001027 0.000000 0.465950 13 H -0.023936 0.003266 -0.000503 0.001525 0.000706 0.000001 14 H -0.000049 -0.000032 0.000001 0.000103 -0.001821 -0.000002 15 H -0.000037 0.000115 0.000399 -0.008424 0.001787 0.000457 16 H 0.000000 0.001544 0.000239 0.001877 0.000000 -0.018259 13 14 15 16 1 C -0.002285 0.000436 -0.033223 -0.055565 2 C -0.045166 0.000086 -0.007408 -0.001073 3 C 0.383625 0.002603 -0.001324 0.000032 4 C -0.046853 -0.048182 -0.057532 -0.000019 5 C -0.000209 0.394797 0.395034 0.000078 6 C 0.000019 0.000329 -0.015042 0.402773 7 H -0.023936 -0.000049 -0.000037 0.000000 8 H 0.003266 -0.000032 0.000115 0.001544 9 H -0.000503 0.000001 0.000399 0.000239 10 H 0.001525 0.000103 -0.008424 0.001877 11 H 0.000706 -0.001821 0.001787 0.000000 12 H 0.000001 -0.000002 0.000457 -0.018259 13 H 0.502160 -0.000065 0.000306 0.000002 14 H -0.000065 0.464147 -0.016262 0.000002 15 H 0.000306 -0.016262 0.445823 0.000197 16 H 0.000002 0.000002 0.000197 0.459313 Mulliken charges: 1 1 C -0.318360 2 C -0.431312 3 C -0.463575 4 C -0.235958 5 C -0.445326 6 C -0.408259 7 H 0.220034 8 H 0.235991 9 H 0.234685 10 H 0.247935 11 H 0.220174 12 H 0.208659 13 H 0.227409 14 H 0.203909 15 H 0.295135 16 H 0.208859 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.070425 2 C 0.039363 3 C -0.016132 4 C -0.015783 5 C 0.053718 6 C 0.009259 Electronic spatial extent (au): = 641.2330 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1838 Y= -0.4664 Z= 0.0702 Tot= 0.5062 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1228 YY= -38.5299 ZZ= -39.3476 XY= 1.6921 XZ= -0.0549 YZ= 0.6706 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1227 YY= 0.4702 ZZ= -0.3475 XY= 1.6921 XZ= -0.0549 YZ= 0.6706 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -7.2042 YYY= -0.2077 ZZZ= 0.9524 XYY= -1.1448 XXY= 4.0853 XXZ= -3.9043 XZZ= 3.2551 YZZ= -2.2726 YYZ= -0.5994 XYZ= 2.4340 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -520.6211 YYYY= -261.0981 ZZZZ= -77.3454 XXXY= 12.6603 XXXZ= -0.4427 YYYX= -2.6771 YYYZ= -0.8281 ZZZX= -3.1827 ZZZY= 1.7341 XXYY= -131.7910 XXZZ= -102.9548 YYZZ= -62.3089 XXYZ= 3.1698 YYXZ= 4.0839 ZZXY= 3.9303 N-N= 2.264393750408D+02 E-N=-9.911394153074D+02 KE= 2.313123957603D+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 0.055019708 0.017278963 -0.050913911 2 6 0.002172967 0.000875349 0.031287998 3 6 -0.008151941 0.024153691 -0.002096254 4 6 0.037494127 0.029544662 0.009560612 5 6 -0.043988126 -0.028534059 -0.005077896 6 6 -0.019124936 -0.042840097 0.019846905 7 1 -0.006622667 -0.007220597 -0.004499984 8 1 -0.000597558 0.005305068 -0.006606789 9 1 0.006062806 -0.008301144 -0.004645791 10 1 0.001707291 -0.007824244 0.000242929 11 1 -0.002934795 -0.003771324 -0.000282851 12 1 0.003884108 0.003457293 -0.002412422 13 1 0.000889319 -0.010091802 0.006577926 14 1 -0.000164611 0.003560830 0.001806657 15 1 -0.027480783 0.019633136 0.007923421 16 1 0.001835091 0.004774273 -0.000710548 ------------------------------------------------------------------- Cartesian Forces: Max 0.055019708 RMS 0.018887934 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.158390591 RMS 0.035706893 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=-2.09776848D-01 EMin= 2.36824106D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.460 Iteration 1 RMS(Cart)= 0.28189778 RMS(Int)= 0.01538466 Iteration 2 RMS(Cart)= 0.05109381 RMS(Int)= 0.00095574 Iteration 3 RMS(Cart)= 0.00118904 RMS(Int)= 0.00083909 Iteration 4 RMS(Cart)= 0.00000095 RMS(Int)= 0.00083909 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.00561 0.00000 -0.00522 -0.00522 2.90496 R2 2.56096 -0.03848 0.00000 -0.02366 -0.02366 2.53730 R3 2.02201 0.00242 0.00000 0.00191 0.00191 2.02392 R4 2.91018 0.04081 0.00000 0.03796 0.03796 2.94814 R5 2.02201 0.00834 0.00000 0.00660 0.00660 2.02861 R6 2.02201 0.01121 0.00000 0.00887 0.00887 2.03088 R7 2.91018 0.03846 0.00000 0.03578 0.03578 2.94596 R8 2.02201 0.01023 0.00000 0.00809 0.00809 2.03010 R9 2.02201 0.01149 0.00000 0.00909 0.00909 2.03110 R10 2.56096 -0.04210 0.00000 -0.02588 -0.02588 2.53508 R11 2.02201 0.00284 0.00000 0.00224 0.00224 2.02425 R12 2.02201 0.00365 0.00000 0.00289 0.00289 2.02489 R13 2.02201 -0.02845 0.00000 -0.02251 -0.02251 1.99950 R14 2.02201 0.00242 0.00000 0.00191 0.00191 2.02392 R15 2.02201 0.00199 0.00000 0.00157 0.00157 2.02358 A1 2.09440 0.01405 0.00000 0.01505 0.01501 2.10941 A2 2.09440 -0.01103 0.00000 -0.01251 -0.01254 2.08185 A3 2.09440 -0.00302 0.00000 -0.00254 -0.00258 2.09182 A4 1.91063 0.09377 0.00000 0.10273 0.10263 2.01327 A5 1.91063 -0.01104 0.00000 -0.00043 -0.00183 1.90880 A6 1.91063 -0.04609 0.00000 -0.05900 -0.05802 1.85262 A7 1.91063 -0.02105 0.00000 -0.01552 -0.01724 1.89340 A8 1.91063 -0.02750 0.00000 -0.03320 -0.03182 1.87882 A9 1.91063 0.01191 0.00000 0.00542 0.00460 1.91523 A10 1.91063 0.15839 0.00000 0.17380 0.17408 2.08472 A11 1.91063 -0.04085 0.00000 -0.04479 -0.04267 1.86796 A12 1.91063 -0.04267 0.00000 -0.03996 -0.04252 1.86811 A13 1.91063 -0.06462 0.00000 -0.07676 -0.07561 1.83502 A14 1.91063 -0.02905 0.00000 -0.01913 -0.02095 1.88968 A15 1.91063 0.01880 0.00000 0.00684 0.00404 1.91467 A16 2.09440 0.12627 0.00000 0.13528 0.13528 2.22968 A17 2.09440 -0.06691 0.00000 -0.07235 -0.07235 2.02205 A18 2.09440 -0.05936 0.00000 -0.06294 -0.06294 2.03146 A19 2.09440 -0.01096 0.00000 -0.01364 -0.01365 2.08075 A20 2.09440 0.02518 0.00000 0.03136 0.03136 2.12575 A21 2.09440 -0.01423 0.00000 -0.01772 -0.01772 2.07667 A22 2.09440 0.00397 0.00000 0.00494 0.00494 2.09933 A23 2.09440 0.00245 0.00000 0.00305 0.00305 2.09744 A24 2.09440 -0.00641 0.00000 -0.00799 -0.00799 2.08641 D1 -2.61799 -0.01520 0.00000 -0.03055 -0.03154 -2.64953 D2 -0.52360 0.00968 0.00000 0.01309 0.01340 -0.51020 D3 1.57080 -0.01071 0.00000 -0.01667 -0.01594 1.55485 D4 0.52360 -0.00769 0.00000 -0.01499 -0.01601 0.50759 D5 2.61799 0.01719 0.00000 0.02865 0.02893 2.64692 D6 -1.57080 -0.00321 0.00000 -0.00110 -0.00041 -1.57121 D7 3.14159 0.00446 0.00000 0.00916 0.00919 -3.13241 D8 0.00000 0.00539 0.00000 0.01097 0.01100 0.01100 D9 0.00000 -0.00304 0.00000 -0.00641 -0.00643 -0.00644 D10 3.14159 -0.00211 0.00000 -0.00459 -0.00462 3.13697 D11 1.04720 0.04320 0.00000 0.08118 0.08145 1.12865 D12 3.14159 0.03604 0.00000 0.06617 0.06596 -3.07563 D13 -1.04720 0.00792 0.00000 0.02265 0.02329 -1.02391 D14 -1.04720 0.01219 0.00000 0.02830 0.02833 -1.01887 D15 1.04720 0.00503 0.00000 0.01328 0.01284 1.06003 D16 3.14159 -0.02309 0.00000 -0.03024 -0.02984 3.11175 D17 3.14159 0.02734 0.00000 0.05150 0.05131 -3.09028 D18 -1.04720 0.02017 0.00000 0.03649 0.03582 -1.01138 D19 1.04720 -0.00795 0.00000 -0.00703 -0.00685 1.04034 D20 -0.52360 -0.00456 0.00000 -0.00950 -0.01121 -0.53481 D21 2.61799 -0.00476 0.00000 -0.00991 -0.01163 2.60637 D22 -2.61799 -0.01195 0.00000 -0.01406 -0.01245 -2.63044 D23 0.52360 -0.01214 0.00000 -0.01447 -0.01286 0.51074 D24 1.57080 0.02238 0.00000 0.03628 0.03639 1.60719 D25 -1.57080 0.02218 0.00000 0.03587 0.03598 -1.53482 D26 3.14159 0.00006 0.00000 0.00010 0.00010 -3.14149 D27 0.00000 0.00316 0.00000 0.00613 0.00613 0.00613 D28 0.00000 0.00026 0.00000 0.00051 0.00052 0.00051 D29 3.14159 0.00336 0.00000 0.00654 0.00654 -3.13505 Item Value Threshold Converged? Maximum Force 0.158391 0.000450 NO RMS Force 0.035707 0.000300 NO Maximum Displacement 1.242041 0.001800 NO RMS Displacement 0.326013 0.001200 NO Predicted change in Energy=-8.615881D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459749 -0.136392 0.000159 2 6 0 0.341681 -0.722362 -0.877149 3 6 0 -0.973927 -1.091596 -0.124341 4 6 0 -1.817918 0.036876 0.542374 5 6 0 -1.378058 1.190633 1.066782 6 6 0 2.366326 0.710189 -0.513859 7 1 0 -1.630689 -1.545794 -0.842985 8 1 0 0.102421 -0.027781 -1.659898 9 1 0 0.738226 -1.626077 -1.302609 10 1 0 1.520549 -0.421249 1.030804 11 1 0 -2.874708 -0.133027 0.584442 12 1 0 3.146446 1.106382 0.103807 13 1 0 -0.713012 -1.808984 0.632293 14 1 0 -2.084326 1.873828 1.494102 15 1 0 -0.351785 1.448144 1.065606 16 1 0 2.312915 0.995141 -1.544699 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.537240 0.000000 3 C 2.617383 1.560089 0.000000 4 C 3.326728 2.693577 1.558936 0.000000 5 C 3.309355 3.224271 2.605891 1.341505 0.000000 6 C 1.342682 2.506665 3.815160 4.367708 4.092636 7 H 3.499731 2.137628 1.074282 2.111662 3.346500 8 H 2.147074 1.073492 2.155960 2.922650 3.333337 9 H 2.106409 1.074693 2.146031 3.564161 4.245766 10 H 1.071013 2.262893 2.829512 3.404967 3.316833 11 H 4.373662 3.581721 2.243702 1.071188 2.055404 12 H 2.097660 3.489024 4.675535 5.097165 4.626615 13 H 2.813903 2.138117 1.074811 2.153161 3.103026 14 H 4.339737 4.271831 3.556134 2.085941 1.071528 15 H 2.632031 2.994376 2.872858 2.101189 1.058088 16 H 2.096389 2.698371 4.144300 4.726302 4.525631 6 7 8 9 10 6 C 0.000000 7 H 4.601512 0.000000 8 H 2.642588 2.444460 0.000000 9 H 2.954822 2.414427 1.756831 0.000000 10 H 2.093197 3.834839 3.066885 2.740156 0.000000 11 H 5.420860 2.362423 3.729804 4.340905 4.427256 12 H 1.071012 5.545401 3.696359 3.904338 2.415889 13 H 4.140317 1.757227 3.015255 2.425570 2.659590 14 H 5.019389 4.166722 4.283187 5.295066 4.298505 15 H 3.229151 3.773855 3.132576 4.030806 2.646030 16 H 1.070832 4.743498 2.438427 3.067416 3.044211 11 12 13 14 15 11 H 0.000000 12 H 6.166153 0.000000 13 H 2.735700 4.865601 0.000000 14 H 2.340866 5.466523 4.023223 0.000000 15 H 3.016084 3.644102 3.305621 1.834806 0.000000 16 H 5.719916 1.850600 4.664617 5.416838 3.757596 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.391847 0.052022 0.445610 2 6 0 0.553522 -1.007068 -0.288315 3 6 0 -0.932812 -1.119266 0.172226 4 6 0 -1.897384 0.084844 -0.051380 5 6 0 -1.590757 1.390730 -0.067973 6 6 0 2.432676 0.646850 -0.159079 7 1 0 -1.370548 -1.934508 -0.373529 8 1 0 0.568854 -0.805318 -1.342567 9 1 0 1.027427 -1.951579 -0.092666 10 1 0 1.147225 0.304999 1.457159 11 1 0 -2.926853 -0.164631 -0.210756 12 1 0 3.015644 1.377454 0.363830 13 1 0 -0.920637 -1.350878 1.221715 14 1 0 -2.368565 2.108555 -0.235046 15 1 0 -0.599538 1.732513 0.074227 16 1 0 2.684435 0.394715 -1.168895 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8299699 2.1987268 1.7198870 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0105495819 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= 9.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 6 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.994575 0.002178 -0.008150 -0.103682 Ang= 11.94 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=4723157. 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) = -231.679741635 A.U. after 13 cycles NFock= 13 Conv=0.38D-08 -V/T= 2.0025 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 0.012118124 0.022853689 -0.025910883 2 6 -0.002227783 0.010112260 0.024535982 3 6 -0.002803934 0.020705795 0.005611124 4 6 0.026877969 0.022394493 0.003650466 5 6 -0.016597713 -0.034277939 -0.015624344 6 6 -0.024057911 -0.023517801 0.020294770 7 1 -0.002303296 -0.009389147 -0.002813292 8 1 0.001606330 0.003162297 -0.006579913 9 1 -0.001863654 -0.007544991 -0.006354104 10 1 -0.001939607 -0.003512152 0.002048105 11 1 -0.002669967 -0.006660579 -0.001703699 12 1 0.003354197 0.001897364 -0.003191930 13 1 -0.003507221 -0.008561311 0.004987085 14 1 0.001891577 0.002925257 0.001684509 15 1 0.009114079 0.005431090 0.000363954 16 1 0.003008811 0.003981676 -0.000997829 ------------------------------------------------------------------- Cartesian Forces: Max 0.034277939 RMS 0.012595642 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.029434287 RMS 0.007597718 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= -2.81D-02 DEPred=-8.62D-02 R= 3.26D-01 Trust test= 3.26D-01 RLast= 3.36D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00249 0.01220 0.01226 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03460 Eigenvalues --- 0.03977 0.05308 0.05423 0.09558 0.10181 Eigenvalues --- 0.13021 0.13433 0.15953 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16060 0.21913 0.22044 Eigenvalues --- 0.22146 0.27983 0.28471 0.28519 0.36954 Eigenvalues --- 0.37056 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.52471 Eigenvalues --- 0.53927 0.98878 RFO step: Lambda=-7.95504460D-03 EMin= 2.36785880D-03 Quartic linear search produced a step of -0.20057. Iteration 1 RMS(Cart)= 0.09606398 RMS(Int)= 0.00190262 Iteration 2 RMS(Cart)= 0.00318137 RMS(Int)= 0.00013643 Iteration 3 RMS(Cart)= 0.00000528 RMS(Int)= 0.00013639 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00013639 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90496 -0.00925 0.00105 -0.02766 -0.02662 2.87835 R2 2.53730 -0.02923 0.00474 -0.05551 -0.05076 2.48654 R3 2.02392 0.00279 -0.00038 0.00684 0.00646 2.03038 R4 2.94814 -0.00853 -0.00761 -0.00539 -0.01300 2.93514 R5 2.02861 0.00649 -0.00132 0.01697 0.01565 2.04425 R6 2.03088 0.00817 -0.00178 0.02166 0.01988 2.05076 R7 2.94596 -0.02243 -0.00718 -0.04430 -0.05148 2.89448 R8 2.03010 0.00726 -0.00162 0.01935 0.01773 2.04783 R9 2.03110 0.00837 -0.00182 0.02220 0.02037 2.05147 R10 2.53508 -0.02943 0.00519 -0.05700 -0.05181 2.48326 R11 2.02425 0.00362 -0.00045 0.00875 0.00830 2.03255 R12 2.02489 0.00129 -0.00058 0.00417 0.00359 2.02849 R13 1.99950 0.01016 0.00451 0.00998 0.01449 2.01399 R14 2.02392 0.00130 -0.00038 0.00371 0.00333 2.02725 R15 2.02358 0.00187 -0.00032 0.00473 0.00441 2.02799 A1 2.10941 0.01126 -0.00301 0.04591 0.04290 2.15231 A2 2.08185 -0.00906 0.00252 -0.04105 -0.03854 2.04332 A3 2.09182 -0.00220 0.00052 -0.00481 -0.00430 2.08752 A4 2.01327 -0.00702 -0.02059 0.01902 -0.00160 2.01167 A5 1.90880 0.00088 0.00037 -0.01481 -0.01413 1.89467 A6 1.85262 0.00545 0.01164 0.01899 0.03047 1.88309 A7 1.89340 0.00435 0.00346 -0.00075 0.00299 1.89639 A8 1.87882 -0.00123 0.00638 -0.01688 -0.01086 1.86796 A9 1.91523 -0.00252 -0.00092 -0.00625 -0.00696 1.90827 A10 2.08472 -0.02024 -0.03492 0.00216 -0.03284 2.05188 A11 1.86796 0.00508 0.00856 0.00980 0.01816 1.88612 A12 1.86811 0.00851 0.00853 0.00331 0.01194 1.88005 A13 1.83502 0.00792 0.01517 0.01451 0.02974 1.86476 A14 1.88968 0.00464 0.00420 -0.01640 -0.01195 1.87773 A15 1.91467 -0.00595 -0.00081 -0.01500 -0.01527 1.89940 A16 2.22968 -0.00432 -0.02713 0.04263 0.01549 2.24517 A17 2.02205 -0.00423 0.01451 -0.05342 -0.03891 1.98314 A18 2.03146 0.00855 0.01262 0.01079 0.02341 2.05487 A19 2.08075 0.00297 0.00274 0.00928 0.01201 2.09276 A20 2.12575 0.00139 -0.00629 0.01780 0.01150 2.13725 A21 2.07667 -0.00437 0.00355 -0.02712 -0.02357 2.05310 A22 2.09933 0.00318 -0.00099 0.01690 0.01591 2.11524 A23 2.09744 0.00307 -0.00061 0.01571 0.01510 2.11254 A24 2.08641 -0.00625 0.00160 -0.03261 -0.03101 2.05540 D1 -2.64953 -0.00052 0.00633 0.07974 0.08626 -2.56327 D2 -0.51020 0.00086 -0.00269 0.08079 0.07807 -0.43213 D3 1.55485 0.00136 0.00320 0.07628 0.07923 1.63409 D4 0.50759 0.00000 0.00321 0.07668 0.08014 0.58773 D5 2.64692 0.00138 -0.00580 0.07773 0.07195 2.71887 D6 -1.57121 0.00189 0.00008 0.07322 0.07311 -1.49810 D7 -3.13241 0.00141 -0.00184 0.02330 0.02141 -3.11100 D8 0.01100 0.00123 -0.00221 0.01810 0.01585 0.02685 D9 -0.00644 0.00082 0.00129 0.02606 0.02739 0.02096 D10 3.13697 0.00065 0.00093 0.02087 0.02183 -3.12438 D11 1.12865 -0.00077 -0.01634 -0.07854 -0.09492 1.03373 D12 -3.07563 0.00043 -0.01323 -0.04985 -0.06310 -3.13873 D13 -1.02391 0.00038 -0.00467 -0.06064 -0.06537 -1.08928 D14 -1.01887 -0.00036 -0.00568 -0.07196 -0.07762 -1.09649 D15 1.06003 0.00083 -0.00257 -0.04326 -0.04580 1.01423 D16 3.11175 0.00078 0.00599 -0.05406 -0.04807 3.06368 D17 -3.09028 0.00094 -0.01029 -0.05475 -0.06502 3.12788 D18 -1.01138 0.00213 -0.00718 -0.02606 -0.03320 -1.04458 D19 1.04034 0.00208 0.00137 -0.03685 -0.03547 1.00487 D20 -0.53481 0.00093 0.00225 0.07884 0.08122 -0.45359 D21 2.60637 0.00099 0.00233 0.08172 0.08415 2.69052 D22 -2.63044 0.00080 0.00250 0.05284 0.05506 -2.57538 D23 0.51074 0.00085 0.00258 0.05572 0.05799 0.56873 D24 1.60719 0.00144 -0.00730 0.07053 0.06343 1.67061 D25 -1.53482 0.00149 -0.00722 0.07341 0.06635 -1.46846 D26 -3.14149 0.00039 -0.00002 0.00960 0.00960 -3.13189 D27 0.00613 0.00093 -0.00123 0.01791 0.01670 0.02283 D28 0.00051 0.00034 -0.00010 0.00671 0.00658 0.00710 D29 -3.13505 0.00087 -0.00131 0.01503 0.01369 -3.12137 Item Value Threshold Converged? Maximum Force 0.029434 0.000450 NO RMS Force 0.007598 0.000300 NO Maximum Displacement 0.288311 0.001800 NO RMS Displacement 0.094760 0.001200 NO Predicted change in Energy=-3.359602D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412973 -0.128928 -0.004642 2 6 0 0.332007 -0.757302 -0.874505 3 6 0 -0.991585 -1.104341 -0.139573 4 6 0 -1.746191 0.041959 0.540613 5 6 0 -1.270788 1.175273 1.005816 6 6 0 2.270640 0.764085 -0.449967 7 1 0 -1.671120 -1.543457 -0.860499 8 1 0 0.108680 -0.080754 -1.688530 9 1 0 0.725155 -1.685556 -1.276339 10 1 0 1.465762 -0.451326 1.018918 11 1 0 -2.802685 -0.135011 0.637438 12 1 0 3.036517 1.164248 0.185754 13 1 0 -0.762752 -1.843687 0.621684 14 1 0 -1.931758 1.882972 1.468990 15 1 0 -0.239904 1.435765 0.933298 16 1 0 2.228939 1.113992 -1.463630 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.523156 0.000000 3 C 2.598372 1.553208 0.000000 4 C 3.210424 2.638235 1.531694 0.000000 5 C 3.150323 3.136782 2.566419 1.314086 0.000000 6 C 1.315819 2.500630 3.772198 4.199720 3.850986 7 H 3.499288 2.151918 1.083663 2.117143 3.321880 8 H 2.130488 1.081771 2.158143 2.902530 3.277199 9 H 2.124475 1.085215 2.139450 3.520394 4.168496 10 H 1.074431 2.228020 2.794116 3.284623 3.183504 11 H 4.264279 3.535465 2.196231 1.075580 2.049208 12 H 2.084335 3.482942 4.634430 4.925419 4.384689 13 H 2.840152 2.148793 1.085592 2.128236 3.085414 14 H 4.172117 4.193762 3.520715 2.070180 1.073429 15 H 2.461707 2.899099 2.858009 2.089449 1.065756 16 H 2.083098 2.728949 4.128669 4.579072 4.283691 6 7 8 9 10 6 C 0.000000 7 H 4.585931 0.000000 8 H 2.630943 2.448024 0.000000 9 H 3.012001 2.436237 1.767860 0.000000 10 H 2.069463 3.816410 3.051109 2.709248 0.000000 11 H 5.265876 2.346907 3.726811 4.302603 4.297118 12 H 1.072772 5.530656 3.692587 3.949872 2.402398 13 H 4.141302 1.764125 3.033877 2.416891 2.657581 14 H 4.753363 4.151489 4.241407 5.227849 4.146644 15 H 2.944047 3.760565 3.048823 3.944170 2.545141 16 H 1.073166 4.757759 2.444074 3.183381 3.032442 11 12 13 14 15 11 H 0.000000 12 H 5.999031 0.000000 13 H 2.661043 4.865404 0.000000 14 H 2.349945 5.181410 3.996560 0.000000 15 H 3.020383 3.371569 3.335458 1.830117 0.000000 16 H 5.593902 1.837165 4.695382 5.148106 3.456008 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.346735 -0.007204 0.431380 2 6 0 0.500256 -1.054441 -0.280499 3 6 0 -0.992245 -1.102523 0.146800 4 6 0 -1.824072 0.170107 -0.039117 5 6 0 -1.417075 1.419198 -0.069888 6 6 0 2.349941 0.622616 -0.141582 7 1 0 -1.480482 -1.883062 -0.424784 8 1 0 0.549548 -0.871067 -1.345475 9 1 0 0.924403 -2.029542 -0.063777 10 1 0 1.100763 0.206947 1.455117 11 1 0 -2.877017 -0.016270 -0.155057 12 1 0 2.941466 1.334565 0.400697 13 1 0 -1.026227 -1.365723 1.199454 14 1 0 -2.129714 2.211217 -0.200652 15 1 0 -0.389724 1.688341 0.019269 16 1 0 2.605734 0.438081 -1.167351 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7288473 2.3824083 1.8148903 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.1130051205 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= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 6 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999807 -0.004860 0.001579 0.018949 Ang= -2.25 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=4723343. 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) = -231.684739479 A.U. after 12 cycles NFock= 12 Conv=0.20D-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 -0.004240433 -0.002499953 -0.002607674 2 6 -0.003058182 0.006474469 0.007648452 3 6 0.003451375 0.010244840 0.006458224 4 6 0.000803281 -0.005010146 -0.006693217 5 6 -0.001407384 -0.000031538 -0.001300767 6 6 -0.000332885 -0.001591057 0.002102894 7 1 0.001580739 -0.004214231 0.000740171 8 1 0.001065076 -0.001500797 -0.003368989 9 1 -0.000609416 0.000032198 -0.002931768 10 1 0.000133928 -0.003065207 0.000590701 11 1 -0.000875619 -0.002329857 0.001074436 12 1 0.001025743 0.001405260 -0.001604531 13 1 -0.003210029 -0.004048961 -0.000765840 14 1 0.001461673 0.001456939 0.000655331 15 1 0.002267660 0.002640906 0.000385942 16 1 0.001944474 0.002037134 -0.000383366 ------------------------------------------------------------------- Cartesian Forces: Max 0.010244840 RMS 0.003228143 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006168677 RMS 0.002048040 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -5.00D-03 DEPred=-3.36D-03 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 3.53D-01 DXNew= 5.0454D-01 1.0591D+00 Trust test= 1.49D+00 RLast= 3.53D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00226 0.00237 0.00249 0.01247 0.01255 Eigenvalues --- 0.02681 0.02681 0.02682 0.02710 0.03580 Eigenvalues --- 0.03965 0.05306 0.05429 0.09545 0.09958 Eigenvalues --- 0.13129 0.13300 0.15073 0.16000 0.16000 Eigenvalues --- 0.16000 0.16056 0.16106 0.21354 0.22036 Eigenvalues --- 0.22441 0.27725 0.28336 0.28562 0.36705 Eigenvalues --- 0.37023 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37455 0.53911 Eigenvalues --- 0.56034 0.82767 RFO step: Lambda=-6.00209233D-03 EMin= 2.26058056D-03 Quartic linear search produced a step of 0.09293. Iteration 1 RMS(Cart)= 0.19657690 RMS(Int)= 0.01582158 Iteration 2 RMS(Cart)= 0.02853976 RMS(Int)= 0.00023779 Iteration 3 RMS(Cart)= 0.00037050 RMS(Int)= 0.00015924 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00015924 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.87835 -0.00366 -0.00247 -0.01173 -0.01420 2.86415 R2 2.48654 0.00294 -0.00472 0.01298 0.00826 2.49480 R3 2.03038 0.00149 0.00060 0.00367 0.00427 2.03465 R4 2.93514 -0.00292 -0.00121 -0.01999 -0.02120 2.91394 R5 2.04425 0.00138 0.00145 0.00194 0.00340 2.04765 R6 2.05076 0.00084 0.00185 -0.00029 0.00155 2.05231 R7 2.89448 -0.00617 -0.00478 -0.03058 -0.03537 2.85912 R8 2.04783 0.00022 0.00165 -0.00182 -0.00017 2.04765 R9 2.05147 0.00154 0.00189 0.00169 0.00358 2.05505 R10 2.48326 0.00426 -0.00482 0.01620 0.01138 2.49465 R11 2.03255 0.00134 0.00077 0.00310 0.00388 2.03643 R12 2.02849 0.00034 0.00033 0.00019 0.00052 2.02901 R13 2.01399 0.00281 0.00135 0.01326 0.01461 2.02859 R14 2.02725 0.00031 0.00031 0.00033 0.00063 2.02788 R15 2.02799 0.00095 0.00041 0.00225 0.00266 2.03065 A1 2.15231 0.00375 0.00399 0.01304 0.01671 2.16902 A2 2.04332 -0.00360 -0.00358 -0.01621 -0.02009 2.02322 A3 2.08752 -0.00016 -0.00040 0.00278 0.00206 2.08958 A4 2.01167 -0.00282 -0.00015 -0.03349 -0.03372 1.97794 A5 1.89467 0.00283 -0.00131 0.03953 0.03841 1.93308 A6 1.88309 -0.00028 0.00283 -0.00442 -0.00191 1.88117 A7 1.89639 0.00143 0.00028 0.02808 0.02856 1.92494 A8 1.86796 0.00094 -0.00101 -0.00046 -0.00176 1.86620 A9 1.90827 -0.00225 -0.00065 -0.03183 -0.03236 1.87592 A10 2.05188 -0.00290 -0.00305 -0.04865 -0.05144 2.00044 A11 1.88612 0.00042 0.00169 0.00026 0.00198 1.88810 A12 1.88005 0.00183 0.00111 0.03392 0.03553 1.91557 A13 1.86476 0.00111 0.00276 0.01714 0.01958 1.88435 A14 1.87773 0.00230 -0.00111 0.03855 0.03787 1.91560 A15 1.89940 -0.00298 -0.00142 -0.04424 -0.04577 1.85363 A16 2.24517 -0.00097 0.00144 -0.03898 -0.03755 2.20763 A17 1.98314 -0.00104 -0.00362 0.01164 0.00802 1.99116 A18 2.05487 0.00201 0.00218 0.02733 0.02950 2.08436 A19 2.09276 0.00151 0.00112 0.01303 0.01415 2.10690 A20 2.13725 0.00130 0.00107 0.00024 0.00131 2.13856 A21 2.05310 -0.00281 -0.00219 -0.01330 -0.01550 2.03761 A22 2.11524 0.00136 0.00148 0.00724 0.00872 2.12396 A23 2.11254 0.00203 0.00140 0.01212 0.01352 2.12606 A24 2.05540 -0.00339 -0.00288 -0.01935 -0.02223 2.03317 D1 -2.56327 -0.00080 0.00802 0.01995 0.02819 -2.53509 D2 -0.43213 0.00129 0.00726 0.06374 0.07109 -0.36104 D3 1.63409 0.00001 0.00736 0.04511 0.05248 1.68657 D4 0.58773 0.00009 0.00745 0.06774 0.07519 0.66292 D5 2.71887 0.00218 0.00669 0.11154 0.11810 2.83697 D6 -1.49810 0.00090 0.00679 0.09290 0.09949 -1.39861 D7 -3.11100 0.00051 0.00199 0.02383 0.02597 -3.08503 D8 0.02685 0.00063 0.00147 0.02770 0.02933 0.05618 D9 0.02096 -0.00042 0.00255 -0.02522 -0.02283 -0.00187 D10 -3.12438 -0.00030 0.00203 -0.02134 -0.01946 3.13934 D11 1.03373 0.00379 -0.00882 0.22906 0.21997 1.25370 D12 -3.13873 0.00359 -0.00586 0.21824 0.21240 -2.92633 D13 -1.08928 0.00127 -0.00607 0.18438 0.17828 -0.91100 D14 -1.09649 0.00095 -0.00721 0.17913 0.17174 -0.92475 D15 1.01423 0.00075 -0.00426 0.16831 0.16417 1.17840 D16 3.06368 -0.00156 -0.00447 0.13444 0.13006 -3.08945 D17 3.12788 0.00234 -0.00604 0.20215 0.19602 -2.95929 D18 -1.04458 0.00214 -0.00309 0.19133 0.18844 -0.85614 D19 1.00487 -0.00017 -0.00330 0.15747 0.15433 1.15920 D20 -0.45359 0.00024 0.00755 0.12142 0.12900 -0.32459 D21 2.69052 0.00034 0.00782 0.12710 0.13492 2.82544 D22 -2.57538 0.00077 0.00512 0.14028 0.14557 -2.42981 D23 0.56873 0.00086 0.00539 0.14596 0.15149 0.72022 D24 1.67061 0.00252 0.00589 0.16375 0.16948 1.84010 D25 -1.46846 0.00262 0.00617 0.16943 0.17540 -1.29306 D26 -3.13189 0.00023 0.00089 0.00830 0.00922 -3.12267 D27 0.02283 0.00039 0.00155 0.01118 0.01276 0.03559 D28 0.00710 0.00013 0.00061 0.00240 0.00298 0.01008 D29 -3.12137 0.00029 0.00127 0.00528 0.00652 -3.11484 Item Value Threshold Converged? Maximum Force 0.006169 0.000450 NO RMS Force 0.002048 0.000300 NO Maximum Displacement 0.797633 0.001800 NO RMS Displacement 0.200420 0.001200 NO Predicted change in Energy=-4.515336D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422571 -0.215156 0.002236 2 6 0 0.278906 -0.687157 -0.873215 3 6 0 -0.964159 -1.122857 -0.071540 4 6 0 -1.731594 0.013315 0.568195 5 6 0 -1.281726 1.232852 0.798499 6 6 0 2.258674 0.752806 -0.324701 7 1 0 -1.635656 -1.642374 -0.744829 8 1 0 0.011304 0.072517 -1.598061 9 1 0 0.620823 -1.558131 -1.424553 10 1 0 1.567024 -0.757745 0.920926 11 1 0 -2.738051 -0.242823 0.855819 12 1 0 3.085971 1.019676 0.304522 13 1 0 -0.676715 -1.845949 0.688156 14 1 0 -1.904068 1.965881 1.276205 15 1 0 -0.296786 1.548650 0.511209 16 1 0 2.147372 1.314427 -1.234042 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.515641 0.000000 3 C 2.554573 1.541988 0.000000 4 C 3.212672 2.571077 1.512979 0.000000 5 C 3.169224 2.986074 2.531241 1.320110 0.000000 6 C 1.320192 2.508753 3.737493 4.155280 3.745191 7 H 3.456561 2.143472 1.083571 2.115312 3.282386 8 H 2.152994 1.083568 2.170418 2.780983 2.960034 9 H 2.117099 1.086037 2.128914 3.460398 4.043667 10 H 1.076690 2.209790 2.743207 3.405853 3.477477 11 H 4.247368 3.505570 2.186583 1.077632 2.074075 12 H 2.093582 3.489979 4.597328 4.928612 4.400708 13 H 2.745355 2.166539 1.087486 2.141034 3.139623 14 H 4.176894 4.052652 3.498592 2.084115 1.073705 15 H 2.515204 2.692004 2.814592 2.102183 1.073485 16 H 2.096030 2.761829 4.119877 4.470719 3.987053 6 7 8 9 10 6 C 0.000000 7 H 4.591210 0.000000 8 H 2.671126 2.526130 0.000000 9 H 3.038529 2.358139 1.749466 0.000000 10 H 2.076471 3.716783 3.074882 2.652770 0.000000 11 H 5.229930 2.395014 3.698637 4.267571 4.336249 12 H 1.073108 5.520997 3.737715 3.963804 2.417928 13 H 4.049188 1.736220 3.062788 2.495994 2.504543 14 H 4.621998 4.144409 3.938893 5.107624 4.426380 15 H 2.804013 3.681418 2.592857 3.773760 2.993512 16 H 1.074573 4.826314 2.497526 3.258563 3.045420 11 12 13 14 15 11 H 0.000000 12 H 5.984736 0.000000 13 H 2.616721 4.745186 0.000000 14 H 2.398046 5.171069 4.047499 0.000000 15 H 3.047606 3.430099 3.420374 1.828293 0.000000 16 H 5.537138 1.826204 4.653847 4.810394 3.012419 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.363483 -0.154534 0.423849 2 6 0 0.420694 -0.969018 -0.439244 3 6 0 -1.002333 -1.076961 0.144769 4 6 0 -1.810498 0.200222 0.075633 5 6 0 -1.337033 1.420437 -0.096404 6 6 0 2.321541 0.621038 -0.048931 7 1 0 -1.537080 -1.841109 -0.406817 8 1 0 0.384159 -0.573176 -1.447259 9 1 0 0.815195 -1.979075 -0.499479 10 1 0 1.251887 -0.276873 1.487729 11 1 0 -2.872235 0.055545 0.189972 12 1 0 2.998960 1.140368 0.601422 13 1 0 -0.951877 -1.424773 1.173898 14 1 0 -1.996843 2.267303 -0.114072 15 1 0 -0.291846 1.619263 -0.239312 16 1 0 2.464555 0.765422 -1.104112 --------------------------------------------------------------------- Rotational constants (GHZ): 5.8038540 2.4289957 1.8746269 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.4994661830 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 6 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999127 -0.039383 -0.007523 0.011725 Ang= -4.79 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=4723379. 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) = -231.687794031 A.U. after 13 cycles NFock= 13 Conv=0.45D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.004817890 0.002275816 -0.005716277 2 6 0.002571852 -0.003934043 0.004340503 3 6 -0.001462916 0.005043599 -0.004259794 4 6 0.000918839 0.002166844 0.003706460 5 6 -0.002996704 -0.002328168 -0.003699660 6 6 -0.002251121 -0.003311245 0.002415581 7 1 -0.001271080 -0.001306984 -0.001142260 8 1 -0.000201216 0.000330762 0.000853389 9 1 0.001470366 -0.000439044 -0.001432979 10 1 -0.000550364 -0.000065739 -0.000200907 11 1 0.000955546 0.000959933 0.002246985 12 1 -0.000030487 0.000495956 0.000138475 13 1 0.000477412 0.000740557 0.000693218 14 1 -0.000049619 0.000434778 -0.000404446 15 1 -0.002590753 -0.001052631 0.002697423 16 1 0.000192354 -0.000010389 -0.000235712 ------------------------------------------------------------------- Cartesian Forces: Max 0.005716277 RMS 0.002287499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.011471134 RMS 0.002390244 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -3.05D-03 DEPred=-4.52D-03 R= 6.76D-01 TightC=F SS= 1.41D+00 RLast= 7.03D-01 DXNew= 8.4853D-01 2.1099D+00 Trust test= 6.76D-01 RLast= 7.03D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00215 0.00237 0.00438 0.01269 0.01327 Eigenvalues --- 0.02679 0.02681 0.02690 0.02742 0.03731 Eigenvalues --- 0.04593 0.05095 0.05339 0.09307 0.09589 Eigenvalues --- 0.12803 0.13058 0.14514 0.15990 0.16000 Eigenvalues --- 0.16005 0.16043 0.16299 0.20819 0.22067 Eigenvalues --- 0.22654 0.27651 0.28360 0.28598 0.36711 Eigenvalues --- 0.37070 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37319 0.37434 0.53923 Eigenvalues --- 0.56983 0.89515 RFO step: Lambda=-1.93234614D-03 EMin= 2.15170734D-03 Quartic linear search produced a step of -0.01406. Iteration 1 RMS(Cart)= 0.10373433 RMS(Int)= 0.00642084 Iteration 2 RMS(Cart)= 0.01041337 RMS(Int)= 0.00011204 Iteration 3 RMS(Cart)= 0.00007796 RMS(Int)= 0.00010099 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00010099 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86415 -0.00063 0.00020 -0.00367 -0.00347 2.86068 R2 2.49480 -0.00397 -0.00012 -0.00437 -0.00449 2.49031 R3 2.03465 -0.00021 -0.00006 -0.00004 -0.00010 2.03455 R4 2.91394 0.00345 0.00030 0.00420 0.00450 2.91844 R5 2.04765 -0.00029 -0.00005 -0.00066 -0.00071 2.04693 R6 2.05231 0.00154 -0.00002 0.00341 0.00339 2.05570 R7 2.85912 0.00397 0.00050 0.00379 0.00429 2.86340 R8 2.04765 0.00212 0.00000 0.00464 0.00464 2.05229 R9 2.05505 0.00012 -0.00005 0.00019 0.00014 2.05519 R10 2.49465 -0.00489 -0.00016 -0.00535 -0.00551 2.48913 R11 2.03643 -0.00052 -0.00005 -0.00086 -0.00091 2.03551 R12 2.02901 0.00015 -0.00001 0.00022 0.00021 2.02922 R13 2.02859 -0.00341 -0.00021 -0.00435 -0.00455 2.02404 R14 2.02788 0.00018 -0.00001 0.00040 0.00039 2.02827 R15 2.03065 0.00017 -0.00004 0.00070 0.00066 2.03131 A1 2.16902 0.00240 -0.00023 0.01125 0.01081 2.17983 A2 2.02322 -0.00170 0.00028 -0.00867 -0.00860 2.01462 A3 2.08958 -0.00068 -0.00003 -0.00075 -0.00098 2.08860 A4 1.97794 0.00465 0.00047 0.00209 0.00251 1.98046 A5 1.93308 -0.00091 -0.00054 -0.00531 -0.00589 1.92719 A6 1.88117 -0.00260 0.00003 -0.00009 -0.00015 1.88102 A7 1.92494 -0.00204 -0.00040 -0.00913 -0.00953 1.91541 A8 1.86620 0.00019 0.00002 0.01607 0.01608 1.88228 A9 1.87592 0.00055 0.00045 -0.00283 -0.00234 1.87358 A10 2.00044 0.01147 0.00072 0.01991 0.02044 2.02088 A11 1.88810 -0.00205 -0.00003 0.01112 0.01077 1.89887 A12 1.91557 -0.00438 -0.00050 -0.01975 -0.02014 1.89543 A13 1.88435 -0.00389 -0.00028 0.00812 0.00746 1.89180 A14 1.91560 -0.00340 -0.00053 -0.01737 -0.01779 1.89781 A15 1.85363 0.00165 0.00064 -0.00254 -0.00179 1.85183 A16 2.20763 0.00538 0.00053 0.00093 0.00143 2.20906 A17 1.99116 -0.00112 -0.00011 0.00739 0.00725 1.99842 A18 2.08436 -0.00426 -0.00041 -0.00822 -0.00867 2.07570 A19 2.10690 0.00002 -0.00020 0.00446 0.00406 2.11096 A20 2.13856 0.00054 -0.00002 -0.00135 -0.00158 2.13699 A21 2.03761 -0.00054 0.00022 -0.00259 -0.00257 2.03504 A22 2.12396 0.00028 -0.00012 0.00217 0.00205 2.12600 A23 2.12606 -0.00004 -0.00019 0.00132 0.00113 2.12719 A24 2.03317 -0.00024 0.00031 -0.00350 -0.00319 2.02998 D1 -2.53509 0.00058 -0.00040 0.06896 0.06852 -2.46656 D2 -0.36104 0.00068 -0.00100 0.05427 0.05324 -0.30780 D3 1.68657 -0.00071 -0.00074 0.04784 0.04708 1.73365 D4 0.66292 0.00019 -0.00106 0.03122 0.03018 0.69310 D5 2.83697 0.00030 -0.00166 0.01653 0.01490 2.85187 D6 -1.39861 -0.00109 -0.00140 0.01010 0.00874 -1.38987 D7 -3.08503 -0.00054 -0.00036 -0.03105 -0.03146 -3.11649 D8 0.05618 -0.00038 -0.00041 -0.02702 -0.02748 0.02870 D9 -0.00187 -0.00017 0.00032 0.00781 0.00818 0.00631 D10 3.13934 -0.00001 0.00027 0.01185 0.01217 -3.13167 D11 1.25370 0.00083 -0.00309 0.00312 -0.00008 1.25362 D12 -2.92633 0.00183 -0.00299 0.03452 0.03161 -2.89472 D13 -0.91100 0.00032 -0.00251 0.02709 0.02457 -0.88643 D14 -0.92475 0.00014 -0.00241 0.01571 0.01319 -0.91156 D15 1.17840 0.00115 -0.00231 0.04711 0.04488 1.22328 D16 -3.08945 -0.00037 -0.00183 0.03969 0.03784 -3.05161 D17 -2.95929 0.00045 -0.00276 0.01478 0.01197 -2.94732 D18 -0.85614 0.00146 -0.00265 0.04618 0.04366 -0.81247 D19 1.15920 -0.00006 -0.00217 0.03876 0.03662 1.19582 D20 -0.32459 0.00159 -0.00181 0.21642 0.21471 -0.10988 D21 2.82544 0.00134 -0.00190 0.20209 0.20025 3.02569 D22 -2.42981 -0.00040 -0.00205 0.18345 0.18135 -2.24846 D23 0.72022 -0.00065 -0.00213 0.16912 0.16689 0.88710 D24 1.84010 0.00159 -0.00238 0.19118 0.18882 2.02892 D25 -1.29306 0.00134 -0.00247 0.17684 0.17435 -1.11871 D26 -3.12267 -0.00058 -0.00013 -0.02066 -0.02076 3.13976 D27 0.03559 -0.00167 -0.00018 -0.05930 -0.05944 -0.02385 D28 0.01008 -0.00030 -0.00004 -0.00557 -0.00565 0.00443 D29 -3.11484 -0.00139 -0.00009 -0.04420 -0.04433 3.12401 Item Value Threshold Converged? Maximum Force 0.011471 0.000450 NO RMS Force 0.002390 0.000300 NO Maximum Displacement 0.438787 0.001800 NO RMS Displacement 0.106260 0.001200 NO Predicted change in Energy=-1.207632D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.453185 -0.268714 -0.009742 2 6 0 0.285721 -0.681457 -0.880532 3 6 0 -0.961076 -1.108964 -0.075665 4 6 0 -1.710500 0.008211 0.621656 5 6 0 -1.341211 1.270001 0.702323 6 6 0 2.272804 0.729543 -0.271182 7 1 0 -1.649769 -1.619623 -0.742286 8 1 0 0.023796 0.116513 -1.564594 9 1 0 0.603064 -1.531733 -1.480279 10 1 0 1.605962 -0.866592 0.872501 11 1 0 -2.636114 -0.294241 1.082099 12 1 0 3.100157 0.965215 0.370650 13 1 0 -0.659323 -1.843921 0.667010 14 1 0 -1.945882 1.990329 1.220572 15 1 0 -0.425054 1.628706 0.279013 16 1 0 2.148131 1.354658 -1.136715 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.513804 0.000000 3 C 2.557151 1.544369 0.000000 4 C 3.237939 2.591739 1.515247 0.000000 5 C 3.268536 2.993414 2.531648 1.317192 0.000000 6 C 1.317817 2.512116 3.725093 4.145381 3.781654 7 H 3.462644 2.155317 1.086027 2.124587 3.245309 8 H 2.146885 1.083191 2.165335 2.792705 2.886640 9 H 2.116696 1.087829 2.144343 3.484557 4.048909 10 H 1.076639 2.202371 2.747262 3.439058 3.644148 11 H 4.232628 3.541043 2.193159 1.077148 2.065879 12 H 2.092796 3.492569 4.582034 4.911342 4.464152 13 H 2.720655 2.153908 1.087559 2.130123 3.187903 14 H 4.262699 4.066096 3.500813 2.083961 1.073817 15 H 2.685398 2.680783 2.812108 2.096611 1.071076 16 H 2.094840 2.771275 4.106389 4.449024 3.945216 6 7 8 9 10 6 C 0.000000 7 H 4.596423 0.000000 8 H 2.665850 2.547780 0.000000 9 H 3.059954 2.372260 1.749107 0.000000 10 H 2.073725 3.711385 3.067438 2.642686 0.000000 11 H 5.193937 2.461279 3.774762 4.311548 4.285642 12 H 1.073314 5.521034 3.732220 3.986999 2.416607 13 H 4.012517 1.737069 3.047952 2.510365 2.475665 14 H 4.648895 4.119739 3.892039 5.118265 4.571514 15 H 2.896488 3.618649 2.426331 3.760387 3.271661 16 H 1.074923 4.840038 2.495773 3.291887 3.043821 11 12 13 14 15 11 H 0.000000 12 H 5.915843 0.000000 13 H 2.545882 4.702422 0.000000 14 H 2.390576 5.218787 4.082051 0.000000 15 H 3.038331 3.588277 3.502080 1.824890 0.000000 16 H 5.525487 1.824875 4.622351 4.766742 2.949690 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.400532 -0.191206 0.413930 2 6 0 0.440452 -0.937542 -0.487641 3 6 0 -0.975088 -1.087795 0.111313 4 6 0 -1.806539 0.177883 0.163488 5 6 0 -1.403386 1.394734 -0.139393 6 6 0 2.306010 0.672446 0.000578 7 1 0 -1.520114 -1.832461 -0.461290 8 1 0 0.378915 -0.455509 -1.455712 9 1 0 0.842595 -1.935630 -0.647244 10 1 0 1.321041 -0.418800 1.463231 11 1 0 -2.825807 0.030084 0.478916 12 1 0 2.978033 1.157549 0.682533 13 1 0 -0.884907 -1.488290 1.118415 14 1 0 -2.073136 2.231330 -0.071404 15 1 0 -0.398923 1.608069 -0.443935 16 1 0 2.410420 0.932541 -1.037163 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7615821 2.3977340 1.8653539 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.0302380808 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 6 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999839 -0.014769 -0.003030 -0.009689 Ang= -2.05 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=4723336. 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) = -231.688954107 A.U. after 13 cycles NFock= 13 Conv=0.23D-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 -0.000201265 0.002450623 -0.000021593 2 6 0.000586187 -0.000573697 0.000391102 3 6 0.001305792 0.000654719 0.000766511 4 6 0.001060774 0.000960159 -0.000753958 5 6 -0.000827579 -0.001192440 0.000083452 6 6 -0.000871430 -0.001323383 0.000577535 7 1 -0.000466145 0.000466174 -0.000573419 8 1 0.000507218 0.000255730 -0.000747888 9 1 -0.000971612 -0.000251621 0.000031153 10 1 0.000488870 -0.000494647 -0.000344228 11 1 0.000481669 -0.000500469 0.000200205 12 1 0.000061615 -0.000192027 -0.000100899 13 1 -0.000597302 -0.000614334 0.000573602 14 1 0.000088720 0.000149896 -0.000319006 15 1 -0.000736422 0.000295313 0.000418304 16 1 0.000090912 -0.000089995 -0.000180873 ------------------------------------------------------------------- Cartesian Forces: Max 0.002450623 RMS 0.000692901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002803619 RMS 0.000722158 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 4 5 DE= -1.16D-03 DEPred=-1.21D-03 R= 9.61D-01 TightC=F SS= 1.41D+00 RLast= 4.93D-01 DXNew= 1.4270D+00 1.4780D+00 Trust test= 9.61D-01 RLast= 4.93D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00203 0.00239 0.00513 0.01258 0.01374 Eigenvalues --- 0.02652 0.02682 0.02694 0.02738 0.03705 Eigenvalues --- 0.04640 0.05140 0.05307 0.09385 0.09780 Eigenvalues --- 0.12963 0.13313 0.14596 0.15991 0.15999 Eigenvalues --- 0.16014 0.16045 0.16590 0.20632 0.22137 Eigenvalues --- 0.22786 0.27849 0.28475 0.28772 0.36711 Eigenvalues --- 0.37030 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37419 0.37471 0.53916 Eigenvalues --- 0.54886 0.80408 RFO step: Lambda=-3.92236775D-04 EMin= 2.02589091D-03 Quartic linear search produced a step of 0.17974. Iteration 1 RMS(Cart)= 0.06049477 RMS(Int)= 0.00239029 Iteration 2 RMS(Cart)= 0.00377670 RMS(Int)= 0.00004885 Iteration 3 RMS(Cart)= 0.00000735 RMS(Int)= 0.00004868 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004868 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.86068 -0.00028 -0.00062 -0.00281 -0.00343 2.85725 R2 2.49031 -0.00172 -0.00081 -0.00325 -0.00406 2.48625 R3 2.03455 0.00006 -0.00002 0.00076 0.00074 2.03529 R4 2.91844 -0.00010 0.00081 -0.00207 -0.00126 2.91717 R5 2.04693 0.00054 -0.00013 0.00223 0.00210 2.04904 R6 2.05570 -0.00010 0.00061 -0.00001 0.00060 2.05630 R7 2.86340 -0.00042 0.00077 -0.00490 -0.00413 2.85928 R8 2.05229 0.00043 0.00083 0.00139 0.00222 2.05451 R9 2.05519 0.00064 0.00002 0.00261 0.00264 2.05783 R10 2.48913 -0.00112 -0.00099 -0.00164 -0.00263 2.48650 R11 2.03551 -0.00019 -0.00016 -0.00005 -0.00022 2.03530 R12 2.02922 -0.00010 0.00004 -0.00018 -0.00014 2.02908 R13 2.02404 -0.00070 -0.00082 -0.00113 -0.00195 2.02209 R14 2.02827 -0.00006 0.00007 -0.00005 0.00002 2.02829 R15 2.03131 0.00008 0.00012 0.00061 0.00073 2.03204 A1 2.17983 0.00037 0.00194 0.00367 0.00539 2.18522 A2 2.01462 -0.00016 -0.00155 -0.00315 -0.00491 2.00972 A3 2.08860 -0.00021 -0.00018 -0.00117 -0.00156 2.08704 A4 1.98046 0.00025 0.00045 -0.00127 -0.00084 1.97962 A5 1.92719 -0.00039 -0.00106 0.00150 0.00043 1.92762 A6 1.88102 0.00055 -0.00003 0.00545 0.00540 1.88642 A7 1.91541 0.00069 -0.00171 0.00889 0.00718 1.92259 A8 1.88228 -0.00105 0.00289 -0.01057 -0.00767 1.87461 A9 1.87358 -0.00010 -0.00042 -0.00467 -0.00507 1.86851 A10 2.02088 0.00280 0.00367 0.01028 0.01391 2.03479 A11 1.89887 -0.00084 0.00194 -0.00660 -0.00468 1.89419 A12 1.89543 -0.00025 -0.00362 0.00735 0.00372 1.89915 A13 1.89180 -0.00129 0.00134 -0.00979 -0.00851 1.88330 A14 1.89781 -0.00099 -0.00320 -0.00047 -0.00373 1.89408 A15 1.85183 0.00038 -0.00032 -0.00176 -0.00209 1.84975 A16 2.20906 0.00269 0.00026 0.01132 0.01157 2.22062 A17 1.99842 -0.00183 0.00130 -0.01044 -0.00915 1.98927 A18 2.07570 -0.00085 -0.00156 -0.00090 -0.00247 2.07323 A19 2.11096 -0.00006 0.00073 0.00128 0.00197 2.11293 A20 2.13699 0.00060 -0.00028 0.00444 0.00411 2.14110 A21 2.03504 -0.00054 -0.00046 -0.00551 -0.00602 2.02902 A22 2.12600 -0.00008 0.00037 0.00039 0.00073 2.12673 A23 2.12719 0.00002 0.00020 0.00169 0.00187 2.12906 A24 2.02998 0.00006 -0.00057 -0.00204 -0.00264 2.02734 D1 -2.46656 -0.00075 0.01232 -0.00359 0.00873 -2.45784 D2 -0.30780 0.00005 0.00957 0.00832 0.01790 -0.28991 D3 1.73365 0.00003 0.00846 0.00670 0.01518 1.74883 D4 0.69310 -0.00024 0.00542 0.03860 0.04402 0.73712 D5 2.85187 0.00056 0.00268 0.05052 0.05319 2.90505 D6 -1.38987 0.00054 0.00157 0.04890 0.05047 -1.33940 D7 -3.11649 0.00044 -0.00565 0.02923 0.02358 -3.09291 D8 0.02870 0.00009 -0.00494 0.01399 0.00905 0.03776 D9 0.00631 -0.00009 0.00147 -0.01464 -0.01318 -0.00687 D10 -3.13167 -0.00044 0.00219 -0.02989 -0.02771 3.12380 D11 1.25362 0.00039 -0.00001 -0.03606 -0.03607 1.21754 D12 -2.89472 0.00002 0.00568 -0.04686 -0.04116 -2.93589 D13 -0.88643 -0.00011 0.00442 -0.04853 -0.04414 -0.93057 D14 -0.91156 0.00018 0.00237 -0.04392 -0.04155 -0.95312 D15 1.22328 -0.00018 0.00807 -0.05472 -0.04665 1.17664 D16 -3.05161 -0.00031 0.00680 -0.05639 -0.04962 -3.10123 D17 -2.94732 0.00052 0.00215 -0.03720 -0.03503 -2.98235 D18 -0.81247 0.00016 0.00785 -0.04801 -0.04013 -0.85260 D19 1.19582 0.00003 0.00658 -0.04967 -0.04310 1.15272 D20 -0.10988 0.00000 0.03859 0.09337 0.13197 0.02210 D21 3.02569 -0.00007 0.03599 0.08923 0.12522 -3.13227 D22 -2.24846 0.00014 0.03260 0.10250 0.13511 -2.11335 D23 0.88710 0.00007 0.03000 0.09836 0.12836 1.01546 D24 2.02892 0.00089 0.03394 0.11000 0.14392 2.17284 D25 -1.11871 0.00082 0.03134 0.10586 0.13717 -0.98153 D26 3.13976 -0.00026 -0.00373 -0.01089 -0.01462 3.12514 D27 -0.02385 0.00001 -0.01068 0.00022 -0.01046 -0.03431 D28 0.00443 -0.00019 -0.00101 -0.00655 -0.00757 -0.00313 D29 3.12401 0.00008 -0.00797 0.00456 -0.00341 3.12060 Item Value Threshold Converged? Maximum Force 0.002804 0.000450 NO RMS Force 0.000722 0.000300 NO Maximum Displacement 0.228370 0.001800 NO RMS Displacement 0.060894 0.001200 NO Predicted change in Energy=-2.616048D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.459471 -0.275442 -0.003280 2 6 0 0.296124 -0.680155 -0.880174 3 6 0 -0.958604 -1.094904 -0.082267 4 6 0 -1.688302 0.007676 0.653408 5 6 0 -1.386192 1.288199 0.671285 6 6 0 2.285746 0.718166 -0.250256 7 1 0 -1.662737 -1.564065 -0.764976 8 1 0 0.050965 0.115265 -1.575098 9 1 0 0.603190 -1.539035 -1.473550 10 1 0 1.622916 -0.901260 0.857902 11 1 0 -2.551087 -0.329382 1.202947 12 1 0 3.121971 0.931433 0.387918 13 1 0 -0.679531 -1.864254 0.636093 14 1 0 -1.985304 1.991180 1.218827 15 1 0 -0.533265 1.687680 0.163424 16 1 0 2.168530 1.356829 -1.107376 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511989 0.000000 3 C 2.554377 1.543702 0.000000 4 C 3.227982 2.600564 1.513063 0.000000 5 C 3.316294 3.018547 2.535715 1.315800 0.000000 6 C 1.315669 2.512109 3.720383 4.136963 3.828486 7 H 3.462501 2.152139 1.087201 2.117272 3.205423 8 H 2.146428 1.084304 2.170779 2.828933 2.913319 9 H 2.119334 1.088145 2.138252 3.488152 4.068317 10 H 1.077031 2.197765 2.754208 3.439789 3.726028 11 H 4.188372 3.545285 2.184903 1.077032 2.063059 12 H 2.091290 3.491516 4.580198 4.905358 4.531127 13 H 2.740155 2.157095 1.088955 2.126510 3.230878 14 H 4.300883 4.092279 3.502980 2.083793 1.073741 15 H 2.802256 2.717283 2.825606 2.096809 1.070043 16 H 2.094303 2.776118 4.103756 4.449239 3.975473 6 7 8 9 10 6 C 0.000000 7 H 4.589557 0.000000 8 H 2.667010 2.532434 0.000000 9 H 3.069592 2.374264 1.746990 0.000000 10 H 2.071207 3.724051 3.069828 2.623407 0.000000 11 H 5.157917 2.487233 3.832221 4.310030 4.227103 12 H 1.073323 5.518162 3.735056 3.989052 2.413880 13 H 4.030803 1.737758 3.056385 2.490328 2.505558 14 H 4.692615 4.084029 3.933378 5.139223 4.638505 15 H 3.009637 3.565316 2.415838 3.792480 3.440062 16 H 1.075307 4.829852 2.498865 3.312160 3.042857 11 12 13 14 15 11 H 0.000000 12 H 5.868348 0.000000 13 H 2.485936 4.725344 0.000000 14 H 2.388592 5.281831 4.112055 0.000000 15 H 3.036569 3.739393 3.586231 1.820551 0.000000 16 H 5.518666 1.823710 4.639667 4.802911 3.004012 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409272 -0.182223 0.412046 2 6 0 0.460505 -0.926112 -0.500413 3 6 0 -0.955179 -1.094147 0.091718 4 6 0 -1.794007 0.159790 0.207349 5 6 0 -1.460317 1.377734 -0.162235 6 6 0 2.303271 0.699907 0.020131 7 1 0 -1.502802 -1.807460 -0.519265 8 1 0 0.405544 -0.439310 -1.467739 9 1 0 0.864043 -1.922816 -0.667138 10 1 0 1.352957 -0.455954 1.452188 11 1 0 -2.769431 -0.003925 0.633663 12 1 0 2.980842 1.164815 0.710625 13 1 0 -0.871594 -1.546673 1.078661 14 1 0 -2.143179 2.198311 -0.047025 15 1 0 -0.501765 1.613987 -0.574973 16 1 0 2.404118 0.989335 -1.010571 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7356625 2.3742023 1.8572575 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.7013531909 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 6 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999964 -0.004404 -0.001074 -0.007211 Ang= -0.98 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=4723279. 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) = -231.689123976 A.U. after 11 cycles NFock= 11 Conv=0.33D-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 0.000440500 -0.002106202 -0.000179282 2 6 -0.000805310 0.000887852 -0.000074416 3 6 0.000527672 -0.000910908 0.000596928 4 6 0.000227601 0.000236164 0.000025135 5 6 -0.000233169 -0.000061333 0.000052516 6 6 0.000677518 0.000854518 -0.000718706 7 1 -0.000162131 0.000011479 -0.000206997 8 1 0.000092320 0.000020916 0.000110660 9 1 -0.000181920 0.000123798 0.000302077 10 1 -0.000336234 0.000573163 0.000373861 11 1 -0.000133434 -0.000160708 -0.000104624 12 1 -0.000304988 0.000039231 0.000284206 13 1 -0.000044241 0.000393641 -0.000385838 14 1 0.000011389 -0.000122862 0.000038252 15 1 0.000630853 0.000153641 -0.000402077 16 1 -0.000406426 0.000067609 0.000288306 ------------------------------------------------------------------- Cartesian Forces: Max 0.002106202 RMS 0.000492527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001659858 RMS 0.000380727 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -1.70D-04 DEPred=-2.62D-04 R= 6.49D-01 TightC=F SS= 1.41D+00 RLast= 3.66D-01 DXNew= 2.4000D+00 1.0989D+00 Trust test= 6.49D-01 RLast= 3.66D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00211 0.00264 0.00517 0.01261 0.01622 Eigenvalues --- 0.02651 0.02688 0.02717 0.02883 0.03645 Eigenvalues --- 0.04610 0.05121 0.05309 0.09376 0.09910 Eigenvalues --- 0.12857 0.13337 0.14696 0.15973 0.15994 Eigenvalues --- 0.16009 0.16044 0.16465 0.20882 0.22110 Eigenvalues --- 0.22674 0.27699 0.28352 0.28694 0.36718 Eigenvalues --- 0.37056 0.37164 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37268 0.37398 0.37522 0.54064 Eigenvalues --- 0.56051 0.82326 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.09438333D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.78021 0.21979 Iteration 1 RMS(Cart)= 0.01830067 RMS(Int)= 0.00019710 Iteration 2 RMS(Cart)= 0.00029358 RMS(Int)= 0.00002187 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00002187 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85725 -0.00007 0.00075 -0.00083 -0.00008 2.85717 R2 2.48625 0.00073 0.00089 -0.00043 0.00046 2.48671 R3 2.03529 -0.00009 -0.00016 -0.00005 -0.00021 2.03508 R4 2.91717 -0.00075 0.00028 -0.00190 -0.00162 2.91555 R5 2.04904 -0.00008 -0.00046 0.00048 0.00002 2.04906 R6 2.05630 -0.00031 -0.00013 -0.00057 -0.00070 2.05559 R7 2.85928 -0.00040 0.00091 -0.00154 -0.00064 2.85864 R8 2.05451 0.00023 -0.00049 0.00109 0.00060 2.05511 R9 2.05783 -0.00054 -0.00058 -0.00035 -0.00093 2.05690 R10 2.48650 0.00006 0.00058 -0.00101 -0.00043 2.48607 R11 2.03530 0.00010 0.00005 0.00009 0.00013 2.03543 R12 2.02908 -0.00007 0.00003 -0.00020 -0.00017 2.02891 R13 2.02209 0.00075 0.00043 0.00070 0.00112 2.02321 R14 2.02829 -0.00006 0.00000 -0.00014 -0.00015 2.02814 R15 2.03204 -0.00015 -0.00016 -0.00016 -0.00032 2.03171 A1 2.18522 -0.00064 -0.00119 -0.00090 -0.00218 2.18304 A2 2.00972 0.00048 0.00108 0.00145 0.00243 2.01215 A3 2.08704 0.00019 0.00034 0.00050 0.00074 2.08778 A4 1.97962 -0.00038 0.00018 -0.00029 -0.00011 1.97951 A5 1.92762 0.00002 -0.00009 -0.00049 -0.00058 1.92704 A6 1.88642 0.00021 -0.00119 0.00183 0.00064 1.88706 A7 1.92259 0.00013 -0.00158 0.00260 0.00103 1.92362 A8 1.87461 0.00002 0.00169 -0.00376 -0.00208 1.87253 A9 1.86851 0.00003 0.00111 0.00002 0.00113 1.86964 A10 2.03479 -0.00166 -0.00306 -0.00007 -0.00313 2.03165 A11 1.89419 0.00040 0.00103 -0.00209 -0.00108 1.89310 A12 1.89915 0.00044 -0.00082 0.00304 0.00223 1.90139 A13 1.88330 0.00050 0.00187 -0.00371 -0.00185 1.88144 A14 1.89408 0.00057 0.00082 0.00153 0.00237 1.89645 A15 1.84975 -0.00014 0.00046 0.00140 0.00187 1.85161 A16 2.22062 -0.00080 -0.00254 0.00271 0.00017 2.22079 A17 1.98927 0.00024 0.00201 -0.00331 -0.00130 1.98797 A18 2.07323 0.00056 0.00054 0.00055 0.00109 2.07432 A19 2.11293 -0.00004 -0.00043 -0.00021 -0.00065 2.11229 A20 2.14110 -0.00012 -0.00090 0.00107 0.00016 2.14127 A21 2.02902 0.00016 0.00132 -0.00083 0.00049 2.02952 A22 2.12673 -0.00014 -0.00016 -0.00068 -0.00088 2.12586 A23 2.12906 -0.00014 -0.00041 -0.00044 -0.00088 2.12818 A24 2.02734 0.00029 0.00058 0.00125 0.00179 2.02913 D1 -2.45784 0.00039 -0.00192 0.03777 0.03586 -2.42198 D2 -0.28991 0.00030 -0.00393 0.04060 0.03667 -0.25323 D3 1.74883 0.00046 -0.00334 0.04142 0.03809 1.78692 D4 0.73712 -0.00020 -0.00967 0.01485 0.00517 0.74229 D5 2.90505 -0.00030 -0.01169 0.01768 0.00599 2.91104 D6 -1.33940 -0.00014 -0.01109 0.01850 0.00740 -1.33199 D7 -3.09291 -0.00062 -0.00518 -0.01861 -0.02379 -3.11670 D8 0.03776 0.00006 -0.00199 -0.00379 -0.00578 0.03198 D9 -0.00687 0.00001 0.00290 0.00527 0.00816 0.00130 D10 3.12380 0.00068 0.00609 0.02009 0.02618 -3.13320 D11 1.21754 -0.00005 0.00793 0.00170 0.00962 1.22717 D12 -2.93589 -0.00024 0.00905 -0.00494 0.00411 -2.93178 D13 -0.93057 0.00003 0.00970 -0.00279 0.00692 -0.92365 D14 -0.95312 0.00010 0.00913 0.00055 0.00968 -0.94344 D15 1.17664 -0.00009 0.01025 -0.00609 0.00416 1.18080 D16 -3.10123 0.00019 0.01091 -0.00394 0.00697 -3.09426 D17 -2.98235 -0.00001 0.00770 0.00127 0.00896 -2.97339 D18 -0.85260 -0.00020 0.00882 -0.00537 0.00345 -0.84915 D19 1.15272 0.00008 0.00947 -0.00322 0.00626 1.15897 D20 0.02210 -0.00005 -0.02901 0.02486 -0.00415 0.01795 D21 -3.13227 -0.00008 -0.02752 0.02060 -0.00692 -3.13919 D22 -2.11335 0.00018 -0.02970 0.03063 0.00092 -2.11243 D23 1.01546 0.00015 -0.02821 0.02637 -0.00185 1.01361 D24 2.17284 -0.00020 -0.03163 0.03012 -0.00151 2.17133 D25 -0.98153 -0.00023 -0.03015 0.02586 -0.00428 -0.98582 D26 3.12514 0.00003 0.00321 -0.00412 -0.00091 3.12423 D27 -0.03431 -0.00002 0.00230 -0.00253 -0.00023 -0.03454 D28 -0.00313 0.00007 0.00166 0.00034 0.00200 -0.00113 D29 3.12060 0.00002 0.00075 0.00193 0.00268 3.12328 Item Value Threshold Converged? Maximum Force 0.001660 0.000450 NO RMS Force 0.000381 0.000300 NO Maximum Displacement 0.069749 0.001800 NO RMS Displacement 0.018355 0.001200 NO Predicted change in Energy=-4.326833D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.465652 -0.291254 -0.011235 2 6 0 0.295285 -0.687342 -0.882640 3 6 0 -0.956234 -1.097722 -0.079113 4 6 0 -1.680042 0.011469 0.651735 5 6 0 -1.372120 1.290445 0.663540 6 6 0 2.271362 0.723174 -0.242301 7 1 0 -1.664448 -1.564997 -0.759397 8 1 0 0.051290 0.111429 -1.574138 9 1 0 0.593028 -1.547161 -1.478718 10 1 0 1.635826 -0.921850 0.845005 11 1 0 -2.545399 -0.319850 1.200859 12 1 0 3.101685 0.943883 0.400899 13 1 0 -0.677959 -1.865328 0.640678 14 1 0 -1.968481 1.998210 1.207738 15 1 0 -0.517175 1.684039 0.153227 16 1 0 2.131620 1.380786 -1.081311 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511949 0.000000 3 C 2.553533 1.542844 0.000000 4 C 3.229019 2.597030 1.512727 0.000000 5 C 3.318138 3.013727 2.535318 1.315574 0.000000 6 C 1.315912 2.510870 3.709403 4.113322 3.797012 7 H 3.461169 2.150819 1.087519 2.115840 3.203709 8 H 2.145983 1.084315 2.170772 2.821704 2.902306 9 H 2.119501 1.087772 2.135674 3.483534 4.062399 10 H 1.076920 2.199272 2.757480 3.450133 3.738303 11 H 4.190289 3.541964 2.183772 1.077104 2.063576 12 H 2.090938 3.490594 4.567851 4.878240 4.494887 13 H 2.738205 2.157626 1.088465 2.127595 3.231298 14 H 4.303582 4.087360 3.502203 2.083141 1.073653 15 H 2.803647 2.712298 2.825765 2.097202 1.070638 16 H 2.093871 2.772859 4.084390 4.405366 3.915209 6 7 8 9 10 6 C 0.000000 7 H 4.581890 0.000000 8 H 2.660215 2.533370 0.000000 9 H 3.082200 2.369375 1.747428 0.000000 10 H 2.071773 3.725526 3.070940 2.622619 0.000000 11 H 5.135348 2.483761 3.824841 4.305363 4.239301 12 H 1.073245 5.509699 3.728091 4.003950 2.413904 13 H 4.022249 1.738841 3.056924 2.491682 2.507090 14 H 4.658820 4.081482 3.921512 5.133034 4.652886 15 H 2.975843 3.564456 2.404173 3.786350 3.450308 16 H 1.075137 4.815744 2.486347 3.331376 3.042800 11 12 13 14 15 11 H 0.000000 12 H 5.841790 0.000000 13 H 2.487898 4.715386 0.000000 14 H 2.388783 5.241105 4.112655 0.000000 15 H 3.037564 3.702070 3.586288 1.821259 0.000000 16 H 5.474940 1.824515 4.625606 4.736221 2.938055 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.415312 -0.199617 0.408792 2 6 0 0.457192 -0.930217 -0.504565 3 6 0 -0.955607 -1.093932 0.093400 4 6 0 -1.786917 0.164545 0.209599 5 6 0 -1.446536 1.380497 -0.159638 6 6 0 2.286026 0.707818 0.021436 7 1 0 -1.508792 -1.802412 -0.518761 8 1 0 0.401343 -0.435403 -1.467778 9 1 0 0.851729 -1.928652 -0.679828 10 1 0 1.368027 -0.483095 1.446655 11 1 0 -2.763944 0.004569 0.633837 12 1 0 2.958143 1.178419 0.713280 13 1 0 -0.871656 -1.548070 1.079030 14 1 0 -2.125434 2.204240 -0.044424 15 1 0 -0.486244 1.611799 -0.572682 16 1 0 2.360004 1.024046 -1.003476 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6986932 2.3964697 1.8670716 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8940061899 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 6 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001553 -0.000629 0.000525 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=4723362. 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) = -231.689152005 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 -0.000978031 0.000076836 0.000680913 2 6 0.000305996 -0.000171690 -0.000367847 3 6 -0.000041739 -0.000116179 0.000051650 4 6 -0.000164860 -0.000274696 0.000264579 5 6 0.000009231 0.000297342 -0.000118779 6 6 0.000115064 0.000747675 0.000136927 7 1 0.000013217 -0.000139636 0.000028622 8 1 0.000042160 -0.000133952 0.000134938 9 1 0.000032152 0.000065468 -0.000117479 10 1 0.000272807 -0.000218147 -0.000291471 11 1 -0.000059017 0.000049186 0.000092049 12 1 0.000115601 -0.000140228 -0.000102651 13 1 -0.000002731 0.000253268 -0.000238091 14 1 0.000000307 -0.000004430 0.000013093 15 1 0.000179559 -0.000024355 -0.000014894 16 1 0.000160284 -0.000266462 -0.000151557 ------------------------------------------------------------------- Cartesian Forces: Max 0.000978031 RMS 0.000257588 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000522828 RMS 0.000162925 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -2.80D-05 DEPred=-4.33D-05 R= 6.48D-01 TightC=F SS= 1.41D+00 RLast= 7.85D-02 DXNew= 2.4000D+00 2.3550D-01 Trust test= 6.48D-01 RLast= 7.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 0 Eigenvalues --- 0.00211 0.00272 0.00494 0.01261 0.01860 Eigenvalues --- 0.02654 0.02691 0.02718 0.03631 0.03855 Eigenvalues --- 0.04734 0.05139 0.05314 0.09376 0.09886 Eigenvalues --- 0.12765 0.13334 0.14670 0.15953 0.16000 Eigenvalues --- 0.16016 0.16045 0.16468 0.20885 0.22066 Eigenvalues --- 0.22679 0.27788 0.28457 0.28899 0.36629 Eigenvalues --- 0.37020 0.37081 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37419 0.37615 0.53932 Eigenvalues --- 0.55313 0.81666 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-4.17658562D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.65895 0.26923 0.07183 Iteration 1 RMS(Cart)= 0.00360296 RMS(Int)= 0.00001150 Iteration 2 RMS(Cart)= 0.00001351 RMS(Int)= 0.00000492 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000492 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85717 -0.00003 0.00027 -0.00018 0.00009 2.85726 R2 2.48671 0.00052 0.00014 0.00050 0.00064 2.48735 R3 2.03508 -0.00006 0.00002 -0.00021 -0.00020 2.03489 R4 2.91555 0.00008 0.00064 -0.00040 0.00024 2.91579 R5 2.04906 -0.00019 -0.00016 -0.00028 -0.00044 2.04862 R6 2.05559 0.00002 0.00020 -0.00021 -0.00001 2.05558 R7 2.85864 0.00016 0.00051 0.00017 0.00069 2.85933 R8 2.05511 0.00003 -0.00036 0.00049 0.00013 2.05524 R9 2.05690 -0.00034 0.00013 -0.00092 -0.00080 2.05610 R10 2.48607 0.00030 0.00033 -0.00014 0.00020 2.48627 R11 2.03543 0.00008 -0.00003 0.00015 0.00012 2.03555 R12 2.02891 0.00000 0.00007 -0.00008 -0.00001 2.02890 R13 2.02321 0.00014 -0.00024 0.00055 0.00031 2.02352 R14 2.02814 0.00000 0.00005 -0.00007 -0.00002 2.02812 R15 2.03171 -0.00007 0.00006 -0.00025 -0.00019 2.03152 A1 2.18304 -0.00002 0.00036 -0.00088 -0.00050 2.18254 A2 2.01215 0.00002 -0.00048 0.00088 0.00042 2.01257 A3 2.08778 -0.00001 -0.00014 -0.00004 -0.00015 2.08763 A4 1.97951 -0.00041 0.00010 -0.00101 -0.00091 1.97860 A5 1.92704 0.00010 0.00017 -0.00072 -0.00055 1.92649 A6 1.88706 0.00013 -0.00061 0.00122 0.00062 1.88768 A7 1.92362 0.00008 -0.00087 0.00038 -0.00049 1.92313 A8 1.87253 0.00021 0.00126 0.00002 0.00128 1.87381 A9 1.86964 -0.00009 -0.00002 0.00021 0.00019 1.86983 A10 2.03165 -0.00031 0.00007 -0.00108 -0.00101 2.03064 A11 1.89310 0.00012 0.00071 0.00029 0.00100 1.89410 A12 1.90139 0.00000 -0.00103 0.00005 -0.00098 1.90041 A13 1.88144 0.00017 0.00124 -0.00008 0.00116 1.88261 A14 1.89645 0.00010 -0.00054 0.00039 -0.00015 1.89630 A15 1.85161 -0.00006 -0.00049 0.00058 0.00010 1.85171 A16 2.22079 -0.00042 -0.00089 -0.00038 -0.00127 2.21952 A17 1.98797 0.00030 0.00110 0.00000 0.00110 1.98907 A18 2.07432 0.00013 -0.00020 0.00036 0.00017 2.07449 A19 2.11229 0.00004 0.00008 -0.00016 -0.00008 2.11220 A20 2.14127 -0.00009 -0.00035 -0.00012 -0.00047 2.14079 A21 2.02952 0.00005 0.00026 0.00025 0.00052 2.03003 A22 2.12586 0.00001 0.00025 -0.00037 -0.00012 2.12574 A23 2.12818 -0.00006 0.00017 -0.00066 -0.00050 2.12768 A24 2.02913 0.00005 -0.00042 0.00105 0.00063 2.02976 D1 -2.42198 -0.00006 -0.01286 0.00952 -0.00334 -2.42532 D2 -0.25323 -0.00018 -0.01379 0.00871 -0.00508 -0.25832 D3 1.78692 -0.00015 -0.01408 0.00928 -0.00480 1.78212 D4 0.74229 0.00021 -0.00493 0.01133 0.00641 0.74870 D5 2.91104 0.00009 -0.00586 0.01053 0.00466 2.91571 D6 -1.33199 0.00012 -0.00615 0.01110 0.00495 -1.32704 D7 -3.11670 0.00032 0.00642 0.00205 0.00847 -3.10823 D8 0.03198 -0.00015 0.00132 -0.00203 -0.00072 0.03127 D9 0.00130 0.00004 -0.00184 0.00018 -0.00166 -0.00036 D10 -3.13320 -0.00043 -0.00694 -0.00391 -0.01085 3.13914 D11 1.22717 -0.00013 -0.00069 0.00343 0.00273 1.22990 D12 -2.93178 -0.00003 0.00156 0.00279 0.00435 -2.92743 D13 -0.92365 -0.00004 0.00081 0.00366 0.00448 -0.91918 D14 -0.94344 -0.00002 -0.00032 0.00482 0.00451 -0.93893 D15 1.18080 0.00008 0.00193 0.00419 0.00612 1.18692 D16 -3.09426 0.00007 0.00119 0.00506 0.00625 -3.08801 D17 -2.97339 -0.00007 -0.00054 0.00436 0.00381 -2.96958 D18 -0.84915 0.00003 0.00171 0.00372 0.00543 -0.84372 D19 1.15897 0.00002 0.00096 0.00459 0.00556 1.16453 D20 0.01795 0.00006 -0.00807 0.00315 -0.00491 0.01304 D21 -3.13919 0.00007 -0.00663 0.00169 -0.00494 3.13905 D22 -2.11243 -0.00002 -0.01002 0.00358 -0.00644 -2.11887 D23 1.01361 -0.00001 -0.00859 0.00212 -0.00647 1.00714 D24 2.17133 -0.00009 -0.00982 0.00274 -0.00708 2.16425 D25 -0.98582 -0.00008 -0.00839 0.00128 -0.00711 -0.99292 D26 3.12423 0.00001 0.00136 -0.00096 0.00040 3.12463 D27 -0.03454 -0.00007 0.00083 -0.00296 -0.00213 -0.03668 D28 -0.00113 0.00001 -0.00014 0.00056 0.00042 -0.00071 D29 3.12328 -0.00008 -0.00067 -0.00144 -0.00211 3.12118 Item Value Threshold Converged? Maximum Force 0.000523 0.000450 NO RMS Force 0.000163 0.000300 YES Maximum Displacement 0.009417 0.001800 NO RMS Displacement 0.003604 0.001200 NO Predicted change in Energy=-8.072131D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463960 -0.289445 -0.009472 2 6 0 0.294422 -0.685834 -0.881937 3 6 0 -0.956438 -1.098341 -0.078230 4 6 0 -1.682466 0.011269 0.650530 5 6 0 -1.372430 1.289833 0.663068 6 6 0 2.270675 0.724408 -0.241478 7 1 0 -1.663273 -1.569980 -0.757044 8 1 0 0.049242 0.114313 -1.571057 9 1 0 0.593299 -1.543703 -1.480238 10 1 0 1.638535 -0.924125 0.842724 11 1 0 -2.550380 -0.318624 1.196589 12 1 0 3.104908 0.941092 0.398003 13 1 0 -0.675217 -1.862661 0.643274 14 1 0 -1.969410 1.998634 1.205223 15 1 0 -0.513688 1.681169 0.157069 16 1 0 2.132151 1.379927 -1.082197 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511998 0.000000 3 C 2.552913 1.542970 0.000000 4 C 3.228936 2.596632 1.513091 0.000000 5 C 3.315348 3.011427 2.534945 1.315677 0.000000 6 C 1.316250 2.510885 3.709895 4.114799 3.796067 7 H 3.460956 2.151716 1.087588 2.117069 3.206219 8 H 2.145459 1.084083 2.170358 2.818667 2.897295 9 H 2.119993 1.087765 2.136740 3.483851 4.060392 10 H 1.076816 2.199518 2.759057 3.455568 3.741630 11 H 4.191701 3.542317 2.184897 1.077165 2.063818 12 H 2.091164 3.490553 4.569531 4.883369 4.498715 13 H 2.734441 2.156709 1.088044 2.127491 3.228733 14 H 4.301025 4.085038 3.502087 2.083180 1.073646 15 H 2.796810 2.708372 2.824370 2.097168 1.070802 16 H 2.093805 2.772132 4.085234 4.407592 3.916140 6 7 8 9 10 6 C 0.000000 7 H 4.583227 0.000000 8 H 2.659842 2.536172 0.000000 9 H 3.080981 2.369772 1.747359 0.000000 10 H 2.071896 3.725362 3.070920 2.621555 0.000000 11 H 5.137949 2.483854 3.821693 4.306848 4.247218 12 H 1.073234 5.511367 3.727983 4.001272 2.413931 13 H 4.019203 1.738622 3.055574 2.494028 2.504812 14 H 4.657781 4.084019 3.915783 5.131017 4.657381 15 H 2.971012 3.567508 2.399656 3.782327 3.448151 16 H 1.075036 4.817978 2.485814 3.327779 3.042636 11 12 13 14 15 11 H 0.000000 12 H 5.848667 0.000000 13 H 2.491274 4.712806 0.000000 14 H 2.388992 5.245827 4.111000 0.000000 15 H 3.037744 3.701351 3.580673 1.821685 0.000000 16 H 5.477594 1.824781 4.623088 4.736865 2.937174 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413976 -0.199203 0.408911 2 6 0 0.456029 -0.929069 -0.505294 3 6 0 -0.956219 -1.093842 0.094009 4 6 0 -1.788117 0.164828 0.208635 5 6 0 -1.444927 1.380678 -0.158699 6 6 0 2.286521 0.706904 0.021422 7 1 0 -1.509302 -1.805003 -0.515250 8 1 0 0.398700 -0.431581 -1.466779 9 1 0 0.851344 -1.926630 -0.683706 10 1 0 1.371782 -0.488279 1.445341 11 1 0 -2.766921 0.005574 0.629188 12 1 0 2.963722 1.171650 0.712250 13 1 0 -0.869786 -1.544820 1.080410 14 1 0 -2.123210 2.205154 -0.045176 15 1 0 -0.481895 1.610981 -0.566309 16 1 0 2.361985 1.021176 -1.003878 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7037183 2.3962827 1.8673171 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9052370762 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.93D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 6 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000221 -0.000050 0.000279 Ang= -0.04 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689159513 A.U. after 9 cycles NFock= 9 Conv=0.37D-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 -0.000131443 -0.000060603 0.000007302 2 6 0.000038837 0.000058703 -0.000047642 3 6 -0.000062659 -0.000012871 0.000010839 4 6 -0.000112279 -0.000226086 0.000012647 5 6 0.000128851 0.000182549 0.000024438 6 6 0.000146708 0.000010595 -0.000038698 7 1 0.000032030 0.000005844 0.000061254 8 1 0.000008265 -0.000063567 -0.000032428 9 1 0.000048725 0.000039911 0.000005651 10 1 -0.000004282 -0.000019854 -0.000003713 11 1 0.000001229 0.000006455 0.000021023 12 1 -0.000034568 0.000043681 0.000023300 13 1 -0.000024354 -0.000013163 -0.000032637 14 1 0.000010706 0.000025376 -0.000011155 15 1 -0.000038468 0.000003898 -0.000008677 16 1 -0.000007297 0.000019132 0.000008497 ------------------------------------------------------------------- Cartesian Forces: Max 0.000226086 RMS 0.000063456 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000229714 RMS 0.000048594 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -7.51D-06 DEPred=-8.07D-06 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 2.85D-02 DXNew= 2.4000D+00 8.5605D-02 Trust test= 9.30D-01 RLast= 2.85D-02 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00208 0.00279 0.00538 0.01266 0.01824 Eigenvalues --- 0.02654 0.02685 0.02730 0.03658 0.04226 Eigenvalues --- 0.04754 0.05136 0.05313 0.09370 0.09895 Eigenvalues --- 0.12848 0.13300 0.14737 0.15930 0.15998 Eigenvalues --- 0.16011 0.16044 0.16464 0.20966 0.21976 Eigenvalues --- 0.22682 0.27766 0.28319 0.28699 0.36612 Eigenvalues --- 0.37063 0.37109 0.37188 0.37230 0.37230 Eigenvalues --- 0.37231 0.37232 0.37386 0.37575 0.54186 Eigenvalues --- 0.55447 0.76124 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-2.89314333D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.82892 0.10724 0.05439 0.00945 Iteration 1 RMS(Cart)= 0.00115227 RMS(Int)= 0.00000135 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000112 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85726 -0.00003 0.00002 -0.00021 -0.00019 2.85707 R2 2.48735 0.00012 -0.00010 0.00019 0.00009 2.48744 R3 2.03489 0.00001 0.00004 -0.00001 0.00003 2.03492 R4 2.91579 0.00010 0.00007 0.00030 0.00037 2.91616 R5 2.04862 -0.00003 0.00005 -0.00009 -0.00003 2.04859 R6 2.05558 -0.00002 0.00004 -0.00002 0.00003 2.05560 R7 2.85933 0.00002 -0.00004 0.00008 0.00004 2.85937 R8 2.05524 -0.00006 -0.00008 0.00002 -0.00006 2.05518 R9 2.05610 -0.00002 0.00017 -0.00020 -0.00003 2.05608 R10 2.48627 0.00023 0.00002 0.00019 0.00021 2.48648 R11 2.03555 0.00001 -0.00003 0.00009 0.00007 2.03561 R12 2.02890 0.00001 0.00001 0.00002 0.00003 2.02893 R13 2.02352 -0.00003 -0.00011 0.00007 -0.00003 2.02349 R14 2.02812 0.00000 0.00001 -0.00001 0.00000 2.02812 R15 2.03152 0.00001 0.00005 -0.00003 0.00002 2.03154 A1 2.18254 0.00006 0.00017 0.00019 0.00036 2.18290 A2 2.01257 -0.00004 -0.00018 -0.00016 -0.00033 2.01224 A3 2.08763 -0.00001 -0.00001 -0.00004 -0.00004 2.08758 A4 1.97860 -0.00014 0.00017 -0.00038 -0.00021 1.97839 A5 1.92649 0.00006 0.00013 0.00029 0.00042 1.92691 A6 1.88768 0.00000 -0.00020 -0.00024 -0.00044 1.88724 A7 1.92313 0.00004 -0.00005 0.00035 0.00030 1.92343 A8 1.87381 0.00008 -0.00001 0.00028 0.00026 1.87408 A9 1.86983 -0.00004 -0.00006 -0.00031 -0.00037 1.86946 A10 2.03064 -0.00007 0.00024 -0.00003 0.00021 2.03085 A11 1.89410 0.00004 -0.00006 0.00031 0.00025 1.89435 A12 1.90041 0.00002 -0.00001 -0.00011 -0.00012 1.90029 A13 1.88261 0.00003 0.00000 0.00013 0.00013 1.88274 A14 1.89630 0.00001 -0.00009 0.00008 -0.00001 1.89629 A15 1.85171 -0.00003 -0.00012 -0.00041 -0.00053 1.85118 A16 2.21952 -0.00010 0.00010 -0.00008 0.00002 2.21954 A17 1.98907 0.00006 -0.00002 0.00000 -0.00002 1.98905 A18 2.07449 0.00004 -0.00007 0.00009 0.00002 2.07450 A19 2.11220 0.00003 0.00004 0.00012 0.00016 2.11236 A20 2.14079 -0.00001 0.00003 0.00008 0.00011 2.14090 A21 2.03003 -0.00003 -0.00006 -0.00019 -0.00026 2.02977 A22 2.12574 0.00001 0.00007 0.00006 0.00013 2.12587 A23 2.12768 0.00000 0.00012 -0.00008 0.00004 2.12773 A24 2.02976 -0.00001 -0.00020 0.00002 -0.00017 2.02959 D1 -2.42532 0.00001 -0.00180 0.00165 -0.00015 -2.42547 D2 -0.25832 0.00001 -0.00164 0.00206 0.00042 -0.25790 D3 1.78212 -0.00001 -0.00175 0.00170 -0.00005 1.78206 D4 0.74870 0.00000 -0.00184 0.00215 0.00030 0.74901 D5 2.91571 0.00000 -0.00168 0.00255 0.00087 2.91658 D6 -1.32704 -0.00001 -0.00180 0.00220 0.00040 -1.32664 D7 -3.10823 -0.00005 -0.00015 -0.00094 -0.00110 -3.10933 D8 0.03127 0.00001 0.00041 0.00015 0.00055 0.03182 D9 -0.00036 -0.00005 -0.00011 -0.00146 -0.00158 -0.00194 D10 3.13914 0.00002 0.00045 -0.00037 0.00008 3.13921 D11 1.22990 -0.00002 -0.00074 -0.00089 -0.00163 1.22827 D12 -2.92743 0.00000 -0.00062 -0.00050 -0.00111 -2.92855 D13 -0.91918 0.00000 -0.00079 -0.00088 -0.00167 -0.92085 D14 -0.93893 -0.00003 -0.00100 -0.00127 -0.00226 -0.94120 D15 1.18692 0.00000 -0.00087 -0.00087 -0.00175 1.18518 D16 -3.08801 -0.00001 -0.00105 -0.00126 -0.00230 -3.09031 D17 -2.96958 -0.00004 -0.00089 -0.00124 -0.00213 -2.97171 D18 -0.84372 -0.00002 -0.00077 -0.00084 -0.00161 -0.84534 D19 1.16453 -0.00002 -0.00094 -0.00123 -0.00217 1.16236 D20 0.01304 0.00001 -0.00014 0.00111 0.00096 0.01400 D21 3.13905 0.00003 0.00010 0.00186 0.00196 3.14101 D22 -2.11887 -0.00002 -0.00023 0.00062 0.00039 -2.11848 D23 1.00714 0.00000 0.00001 0.00137 0.00138 1.00853 D24 2.16425 -0.00001 -0.00005 0.00100 0.00094 2.16520 D25 -0.99292 0.00001 0.00019 0.00175 0.00194 -0.99098 D26 3.12463 0.00000 0.00013 0.00030 0.00043 3.12506 D27 -0.03668 0.00003 0.00048 0.00083 0.00131 -0.03537 D28 -0.00071 -0.00001 -0.00013 -0.00048 -0.00061 -0.00132 D29 3.12118 0.00002 0.00022 0.00004 0.00027 3.12144 Item Value Threshold Converged? Maximum Force 0.000230 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003154 0.001800 NO RMS Displacement 0.001152 0.001200 YES Predicted change in Energy=-4.472861D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463428 -0.289096 -0.009513 2 6 0 0.294540 -0.686172 -0.882363 3 6 0 -0.956770 -1.098257 -0.078764 4 6 0 -1.682171 0.011282 0.650772 5 6 0 -1.371972 1.289921 0.663410 6 6 0 2.270555 0.724513 -0.241417 7 1 0 -1.663906 -1.569473 -0.757505 8 1 0 0.049731 0.112992 -1.572726 9 1 0 0.594273 -1.544483 -1.479627 10 1 0 1.637452 -0.923561 0.842979 11 1 0 -2.549206 -0.318828 1.198161 12 1 0 3.103724 0.942122 0.399139 13 1 0 -0.675990 -1.863217 0.642212 14 1 0 -1.968184 1.998727 1.206433 15 1 0 -0.514233 1.681565 0.155987 16 1 0 2.132619 1.379896 -1.082351 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511898 0.000000 3 C 2.552821 1.543166 0.000000 4 C 3.228157 2.596985 1.513111 0.000000 5 C 3.314455 3.011913 2.535076 1.315789 0.000000 6 C 1.316296 2.511071 3.710063 4.114455 3.795576 7 H 3.461081 2.152051 1.087555 2.117159 3.206300 8 H 2.145658 1.084065 2.170736 2.820244 2.899432 9 H 2.119590 1.087778 2.137117 3.484422 4.061104 10 H 1.076834 2.199220 2.758643 3.454094 3.740104 11 H 4.190536 3.542656 2.184926 1.077199 2.063955 12 H 2.091283 3.490717 4.569371 4.882067 4.496961 13 H 2.734906 2.156778 1.088029 2.127492 3.229105 14 H 4.299840 4.085545 3.502285 2.083387 1.073662 15 H 2.796791 2.708960 2.824599 2.097316 1.070784 16 H 2.093879 2.772574 4.085676 4.407883 3.916367 6 7 8 9 10 6 C 0.000000 7 H 4.583525 0.000000 8 H 2.660526 2.536106 0.000000 9 H 3.080815 2.370962 1.747117 0.000000 10 H 2.071926 3.725280 3.070982 2.620737 0.000000 11 H 5.137221 2.484451 3.823449 4.307463 4.244992 12 H 1.073237 5.511464 3.728617 4.001288 2.414068 13 H 4.019860 1.738238 3.055818 2.493463 2.505050 14 H 4.656909 4.084323 3.918126 5.131807 4.655371 15 H 2.971350 3.567277 2.401443 3.783042 3.447954 16 H 1.075046 4.818496 2.486752 3.328112 3.042696 11 12 13 14 15 11 H 0.000000 12 H 5.846713 0.000000 13 H 2.490614 4.713306 0.000000 14 H 2.389292 5.243319 4.111293 0.000000 15 H 3.037896 3.700745 3.581628 1.821538 0.000000 16 H 5.477762 1.824693 4.623871 4.736883 2.937739 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413398 -0.198861 0.409005 2 6 0 0.456223 -0.929837 -0.504957 3 6 0 -0.956534 -1.093847 0.093858 4 6 0 -1.787898 0.165190 0.208600 5 6 0 -1.444399 1.380940 -0.159178 6 6 0 2.286458 0.706801 0.021479 7 1 0 -1.509882 -1.804850 -0.515286 8 1 0 0.399699 -0.434153 -1.467401 9 1 0 0.852061 -1.927533 -0.681525 10 1 0 1.370417 -0.487143 1.445643 11 1 0 -2.766233 0.006536 0.630557 12 1 0 2.962348 1.173016 0.712603 13 1 0 -0.870633 -1.545150 1.080141 14 1 0 -2.122069 2.205879 -0.045211 15 1 0 -0.481929 1.610697 -0.568374 16 1 0 2.362730 1.020386 -1.003983 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7014621 2.3968617 1.8674566 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9006556789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 6 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000197 0.000066 0.000055 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689159931 A.U. after 8 cycles NFock= 8 Conv=0.31D-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 -0.000012894 -0.000039191 0.000036088 2 6 -0.000006561 0.000006483 -0.000069709 3 6 -0.000015028 -0.000034432 -0.000047266 4 6 -0.000014930 -0.000103032 0.000090326 5 6 0.000036033 0.000079036 -0.000049114 6 6 0.000014982 0.000066279 0.000013394 7 1 0.000025109 0.000032345 0.000000063 8 1 -0.000005954 -0.000009752 0.000011591 9 1 -0.000020885 0.000004954 0.000015504 10 1 -0.000010551 0.000015181 0.000013147 11 1 0.000009114 0.000022605 -0.000012276 12 1 -0.000000564 -0.000019342 -0.000005523 13 1 0.000008233 0.000013044 0.000007014 14 1 0.000001263 -0.000006843 -0.000001179 15 1 -0.000001649 -0.000023362 0.000003190 16 1 -0.000005720 -0.000003973 -0.000005250 ------------------------------------------------------------------- Cartesian Forces: Max 0.000103032 RMS 0.000032476 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000110492 RMS 0.000029405 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -4.18D-07 DEPred=-4.47D-07 R= 9.35D-01 Trust test= 9.35D-01 RLast= 7.27D-03 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00205 0.00263 0.00538 0.01339 0.01948 Eigenvalues --- 0.02650 0.02717 0.02827 0.03613 0.04282 Eigenvalues --- 0.04756 0.05292 0.05469 0.09661 0.10012 Eigenvalues --- 0.12959 0.13476 0.14782 0.15883 0.16004 Eigenvalues --- 0.16024 0.16044 0.16458 0.20294 0.21860 Eigenvalues --- 0.22684 0.26908 0.28301 0.28703 0.36638 Eigenvalues --- 0.36877 0.37086 0.37208 0.37230 0.37230 Eigenvalues --- 0.37231 0.37256 0.37320 0.37573 0.53943 Eigenvalues --- 0.57124 0.65721 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-8.93376004D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.02553 -0.00582 -0.00795 -0.00739 -0.00436 Iteration 1 RMS(Cart)= 0.00106994 RMS(Int)= 0.00000081 Iteration 2 RMS(Cart)= 0.00000132 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85707 0.00002 -0.00002 0.00003 0.00001 2.85708 R2 2.48744 0.00004 0.00000 0.00004 0.00005 2.48748 R3 2.03492 0.00000 0.00000 0.00001 0.00001 2.03493 R4 2.91616 -0.00004 -0.00001 0.00004 0.00003 2.91620 R5 2.04859 -0.00001 0.00000 -0.00004 -0.00004 2.04855 R6 2.05560 -0.00002 -0.00001 -0.00002 -0.00002 2.05558 R7 2.85937 -0.00002 -0.00001 0.00000 -0.00001 2.85935 R8 2.05518 -0.00003 0.00002 -0.00008 -0.00007 2.05511 R9 2.05608 0.00000 -0.00002 0.00000 -0.00002 2.05606 R10 2.48648 0.00006 -0.00001 0.00010 0.00009 2.48657 R11 2.03561 -0.00002 0.00000 -0.00003 -0.00003 2.03559 R12 2.02893 -0.00001 0.00000 0.00000 0.00000 2.02892 R13 2.02349 -0.00001 0.00001 -0.00006 -0.00005 2.02343 R14 2.02812 -0.00001 0.00000 -0.00002 -0.00002 2.02811 R15 2.03154 0.00000 0.00000 0.00001 0.00001 2.03155 A1 2.18290 0.00000 0.00000 0.00012 0.00012 2.18302 A2 2.01224 0.00000 0.00001 -0.00008 -0.00007 2.01216 A3 2.08758 0.00000 0.00000 -0.00003 -0.00003 2.08755 A4 1.97839 -0.00009 -0.00003 -0.00028 -0.00031 1.97808 A5 1.92691 0.00002 -0.00001 0.00021 0.00020 1.92711 A6 1.88724 0.00005 0.00003 0.00004 0.00007 1.88731 A7 1.92343 0.00002 0.00004 0.00008 0.00012 1.92355 A8 1.87408 0.00001 -0.00003 -0.00004 -0.00007 1.87401 A9 1.86946 -0.00001 -0.00001 0.00001 -0.00001 1.86945 A10 2.03085 -0.00010 0.00001 -0.00012 -0.00011 2.03074 A11 1.89435 0.00002 -0.00001 0.00004 0.00003 1.89438 A12 1.90029 0.00002 0.00002 -0.00007 -0.00005 1.90024 A13 1.88274 0.00004 -0.00003 0.00013 0.00010 1.88283 A14 1.89629 0.00002 0.00001 -0.00002 -0.00001 1.89628 A15 1.85118 0.00000 0.00000 0.00006 0.00006 1.85124 A16 2.21954 -0.00011 0.00003 -0.00024 -0.00021 2.21933 A17 1.98905 0.00007 -0.00003 0.00020 0.00016 1.98921 A18 2.07450 0.00004 0.00001 0.00003 0.00004 2.07454 A19 2.11236 0.00001 0.00000 0.00005 0.00005 2.11242 A20 2.14090 -0.00002 0.00001 -0.00005 -0.00004 2.14086 A21 2.02977 0.00002 -0.00002 0.00000 -0.00001 2.02976 A22 2.12587 -0.00001 -0.00001 -0.00002 -0.00003 2.12584 A23 2.12773 0.00000 -0.00001 -0.00001 -0.00002 2.12770 A24 2.02959 0.00001 0.00002 0.00003 0.00005 2.02964 D1 -2.42547 0.00001 0.00039 -0.00070 -0.00031 -2.42578 D2 -0.25790 -0.00001 0.00042 -0.00065 -0.00023 -0.25813 D3 1.78206 0.00002 0.00042 -0.00050 -0.00008 1.78198 D4 0.74901 0.00000 0.00039 -0.00099 -0.00060 0.74841 D5 2.91658 -0.00002 0.00042 -0.00093 -0.00052 2.91606 D6 -1.32664 0.00001 0.00042 -0.00079 -0.00037 -1.32702 D7 -3.10933 0.00001 -0.00004 0.00006 0.00002 -3.10931 D8 0.03182 -0.00001 -0.00003 -0.00018 -0.00021 0.03161 D9 -0.00194 0.00002 -0.00003 0.00036 0.00032 -0.00161 D10 3.13921 0.00000 -0.00003 0.00012 0.00009 3.13931 D11 1.22827 -0.00003 -0.00003 -0.00039 -0.00042 1.22784 D12 -2.92855 -0.00003 -0.00007 -0.00028 -0.00035 -2.92890 D13 -0.92085 0.00000 -0.00007 -0.00022 -0.00029 -0.92114 D14 -0.94120 -0.00001 -0.00004 -0.00051 -0.00055 -0.94175 D15 1.18518 -0.00001 -0.00008 -0.00040 -0.00048 1.18470 D16 -3.09031 0.00002 -0.00007 -0.00035 -0.00042 -3.09073 D17 -2.97171 -0.00002 -0.00003 -0.00054 -0.00057 -2.97228 D18 -0.84534 -0.00001 -0.00007 -0.00042 -0.00049 -0.84583 D19 1.16236 0.00001 -0.00006 -0.00037 -0.00043 1.16192 D20 0.01400 0.00001 0.00046 0.00190 0.00236 0.01636 D21 3.14101 0.00000 0.00042 0.00122 0.00164 -3.14054 D22 -2.11848 0.00002 0.00048 0.00183 0.00232 -2.11617 D23 1.00853 0.00001 0.00045 0.00115 0.00160 1.01012 D24 2.16520 -0.00001 0.00050 0.00171 0.00220 2.16740 D25 -0.99098 -0.00002 0.00046 0.00103 0.00149 -0.98950 D26 3.12506 -0.00001 -0.00006 -0.00031 -0.00036 3.12470 D27 -0.03537 -0.00001 -0.00006 -0.00020 -0.00025 -0.03562 D28 -0.00132 0.00001 -0.00002 0.00040 0.00039 -0.00093 D29 3.12144 0.00000 -0.00002 0.00051 0.00049 3.12194 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000029 0.000300 YES Maximum Displacement 0.004888 0.001800 NO RMS Displacement 0.001070 0.001200 YES Predicted change in Energy=-1.078206D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.463225 -0.289132 -0.009423 2 6 0 0.294450 -0.685902 -0.882572 3 6 0 -0.956719 -1.098268 -0.078863 4 6 0 -1.681583 0.011047 0.651533 5 6 0 -1.372229 1.289955 0.662670 6 6 0 2.270640 0.724380 -0.240885 7 1 0 -1.664109 -1.568973 -0.757637 8 1 0 0.049593 0.113359 -1.572775 9 1 0 0.594132 -1.544101 -1.479998 10 1 0 1.636753 -0.923641 0.843141 11 1 0 -2.547641 -0.319222 1.200346 12 1 0 3.103681 0.941635 0.399942 13 1 0 -0.675801 -1.863636 0.641609 14 1 0 -1.967960 1.998806 1.206159 15 1 0 -0.515698 1.681765 0.153401 16 1 0 2.133157 1.379860 -1.081822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511903 0.000000 3 C 2.552578 1.543185 0.000000 4 C 3.227505 2.596907 1.513105 0.000000 5 C 3.314366 3.011578 2.534981 1.315837 0.000000 6 C 1.316320 2.511171 3.710006 4.114039 3.795627 7 H 3.460930 2.152064 1.087519 2.117199 3.205610 8 H 2.145792 1.084044 2.170824 2.820459 2.898823 9 H 2.119637 1.087765 2.137073 3.484363 4.060723 10 H 1.076838 2.199178 2.758021 3.452782 3.739859 11 H 4.189450 3.542666 2.185022 1.077186 2.064010 12 H 2.091283 3.490773 4.569170 4.881398 4.497124 13 H 2.734656 2.156751 1.088018 2.127471 3.229643 14 H 4.299457 4.085212 3.502251 2.083461 1.073660 15 H 2.797692 2.708399 2.824364 2.097313 1.070755 16 H 2.093892 2.772708 4.085875 4.407994 3.916512 6 7 8 9 10 6 C 0.000000 7 H 4.583531 0.000000 8 H 2.660888 2.536034 0.000000 9 H 3.080923 2.371092 1.747083 0.000000 10 H 2.071931 3.724867 3.071009 2.620879 0.000000 11 H 5.136349 2.485197 3.823997 4.307587 4.242884 12 H 1.073227 5.511349 3.728955 4.001362 2.414034 13 H 4.019719 1.738238 3.055848 2.493201 2.504418 14 H 4.656590 4.083855 3.917641 5.131466 4.654722 15 H 2.972495 3.565969 2.399820 3.782317 3.449192 16 H 1.075050 4.818707 2.487227 3.328166 3.042699 11 12 13 14 15 11 H 0.000000 12 H 5.845327 0.000000 13 H 2.490218 4.713008 0.000000 14 H 2.389418 5.243009 4.111795 0.000000 15 H 3.037899 3.702497 3.582437 1.821505 0.000000 16 H 5.477685 1.824715 4.623930 4.736783 2.938257 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.413182 -0.198936 0.408941 2 6 0 0.456147 -0.929626 -0.505404 3 6 0 -0.956487 -1.093884 0.093680 4 6 0 -1.787503 0.165272 0.209547 5 6 0 -1.444476 1.380737 -0.159783 6 6 0 2.286421 0.706824 0.021962 7 1 0 -1.510092 -1.804369 -0.515772 8 1 0 0.399515 -0.433711 -1.467700 9 1 0 0.851951 -1.927267 -0.682275 10 1 0 1.369734 -0.487349 1.445527 11 1 0 -2.765196 0.006990 0.633094 12 1 0 2.962147 1.172723 0.713445 13 1 0 -0.870323 -1.545828 1.079635 14 1 0 -2.121762 2.205905 -0.045202 15 1 0 -0.482776 1.609970 -0.571002 16 1 0 2.363104 1.020610 -1.003411 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7010564 2.3970267 1.8677746 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9042338021 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 6 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000041 -0.000006 0.000000 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160075 A.U. after 8 cycles NFock= 8 Conv=0.64D-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 0.000006704 0.000008056 0.000032892 2 6 -0.000010186 -0.000028307 -0.000029556 3 6 0.000002644 -0.000020013 -0.000031649 4 6 -0.000020612 -0.000013362 0.000030383 5 6 -0.000001312 0.000009750 -0.000026660 6 6 -0.000009247 0.000020207 -0.000007164 7 1 0.000001118 0.000020383 -0.000009363 8 1 -0.000000933 0.000003884 0.000012037 9 1 -0.000011661 0.000001667 0.000007947 10 1 -0.000002883 0.000010118 0.000003595 11 1 0.000018631 0.000013437 0.000007177 12 1 -0.000001357 -0.000009480 0.000001477 13 1 0.000011155 0.000007328 0.000003332 14 1 -0.000000612 -0.000009577 -0.000000100 15 1 0.000022506 -0.000012797 0.000005269 16 1 -0.000003955 -0.000001292 0.000000382 ------------------------------------------------------------------- Cartesian Forces: Max 0.000032892 RMS 0.000014375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000073263 RMS 0.000019185 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 DE= -1.43D-07 DEPred=-1.08D-07 R= 1.33D+00 Trust test= 1.33D+00 RLast= 5.20D-03 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00161 0.00252 0.00524 0.01506 0.01989 Eigenvalues --- 0.02668 0.02805 0.02854 0.03797 0.04275 Eigenvalues --- 0.04888 0.05299 0.05647 0.09665 0.09931 Eigenvalues --- 0.12954 0.13561 0.14758 0.15724 0.16003 Eigenvalues --- 0.16031 0.16072 0.16147 0.20400 0.21667 Eigenvalues --- 0.22462 0.25371 0.28389 0.28914 0.35649 Eigenvalues --- 0.36686 0.37106 0.37214 0.37230 0.37231 Eigenvalues --- 0.37231 0.37246 0.37413 0.37649 0.44259 Eigenvalues --- 0.54355 0.69292 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-5.03511539D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.42665 -0.25891 -0.13295 -0.02158 -0.01322 Iteration 1 RMS(Cart)= 0.00119792 RMS(Int)= 0.00000066 Iteration 2 RMS(Cart)= 0.00000093 RMS(Int)= 0.00000025 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85708 0.00002 -0.00003 0.00005 0.00002 2.85711 R2 2.48748 0.00000 0.00006 -0.00005 0.00001 2.48750 R3 2.03493 0.00000 0.00000 0.00000 0.00000 2.03493 R4 2.91620 -0.00004 0.00006 -0.00002 0.00005 2.91624 R5 2.04855 0.00000 -0.00004 -0.00001 -0.00004 2.04850 R6 2.05558 -0.00001 -0.00002 -0.00001 -0.00003 2.05555 R7 2.85935 -0.00001 0.00002 0.00003 0.00005 2.85941 R8 2.05511 0.00000 -0.00003 -0.00003 -0.00006 2.05505 R9 2.05606 0.00000 -0.00005 0.00003 -0.00002 2.05604 R10 2.48657 -0.00001 0.00008 -0.00003 0.00004 2.48662 R11 2.03559 -0.00002 0.00001 -0.00005 -0.00004 2.03554 R12 2.02892 -0.00001 0.00000 -0.00001 -0.00001 2.02892 R13 2.02343 0.00001 0.00000 -0.00004 -0.00005 2.02339 R14 2.02811 0.00000 -0.00001 -0.00001 -0.00002 2.02809 R15 2.03155 0.00000 0.00000 0.00001 0.00001 2.03155 A1 2.18302 -0.00002 0.00006 0.00001 0.00007 2.18310 A2 2.01216 0.00001 -0.00004 -0.00001 -0.00005 2.01211 A3 2.08755 0.00001 -0.00002 0.00000 -0.00002 2.08753 A4 1.97808 -0.00004 -0.00020 -0.00005 -0.00026 1.97782 A5 1.92711 0.00000 0.00013 -0.00007 0.00006 1.92717 A6 1.88731 0.00003 -0.00001 0.00019 0.00017 1.88748 A7 1.92355 0.00001 0.00010 -0.00007 0.00003 1.92358 A8 1.87401 0.00000 0.00003 -0.00005 -0.00001 1.87399 A9 1.86945 0.00000 -0.00004 0.00007 0.00002 1.86947 A10 2.03074 -0.00007 -0.00009 0.00002 -0.00007 2.03068 A11 1.89438 0.00002 0.00008 -0.00007 0.00000 1.89439 A12 1.90024 0.00002 -0.00005 -0.00008 -0.00012 1.90012 A13 1.88283 0.00003 0.00008 -0.00003 0.00005 1.88288 A14 1.89628 0.00002 0.00002 0.00000 0.00002 1.89630 A15 1.85124 0.00000 -0.00004 0.00019 0.00015 1.85138 A16 2.21933 -0.00007 -0.00013 -0.00004 -0.00017 2.21917 A17 1.98921 0.00005 0.00009 0.00010 0.00019 1.98940 A18 2.07454 0.00002 0.00004 -0.00005 -0.00002 2.07452 A19 2.11242 0.00000 0.00004 -0.00002 0.00002 2.11244 A20 2.14086 -0.00002 -0.00001 -0.00001 -0.00003 2.14084 A21 2.02976 0.00002 -0.00002 0.00002 0.00000 2.02976 A22 2.12584 -0.00001 0.00000 -0.00005 -0.00005 2.12579 A23 2.12770 0.00000 -0.00003 0.00003 -0.00001 2.12770 A24 2.02964 0.00001 0.00004 0.00002 0.00006 2.02970 D1 -2.42578 0.00001 0.00020 0.00043 0.00063 -2.42515 D2 -0.25813 -0.00001 0.00028 0.00025 0.00053 -0.25759 D3 1.78198 0.00001 0.00029 0.00040 0.00069 1.78267 D4 0.74841 0.00001 0.00009 0.00038 0.00046 0.74887 D5 2.91606 -0.00001 0.00017 0.00020 0.00036 2.91643 D6 -1.32702 0.00000 0.00018 0.00034 0.00052 -1.32649 D7 -3.10931 0.00000 -0.00019 0.00018 -0.00001 -3.10932 D8 0.03161 0.00000 -0.00010 0.00005 -0.00005 0.03157 D9 -0.00161 0.00001 -0.00008 0.00024 0.00017 -0.00145 D10 3.13931 0.00000 0.00002 0.00011 0.00013 3.13944 D11 1.22784 -0.00003 -0.00023 -0.00137 -0.00160 1.22624 D12 -2.92890 -0.00003 -0.00013 -0.00146 -0.00159 -2.93048 D13 -0.92114 -0.00001 -0.00016 -0.00132 -0.00148 -0.92262 D14 -0.94175 0.00000 -0.00033 -0.00119 -0.00152 -0.94327 D15 1.18470 0.00000 -0.00023 -0.00127 -0.00150 1.18320 D16 -3.09073 0.00001 -0.00026 -0.00113 -0.00139 -3.09212 D17 -2.97228 -0.00001 -0.00035 -0.00121 -0.00155 -2.97383 D18 -0.84583 -0.00001 -0.00025 -0.00129 -0.00154 -0.84737 D19 1.16192 0.00001 -0.00027 -0.00115 -0.00142 1.16050 D20 0.01636 0.00000 0.00094 0.00102 0.00197 0.01832 D21 -3.14054 0.00001 0.00076 0.00139 0.00215 -3.13838 D22 -2.11617 0.00001 0.00084 0.00113 0.00197 -2.11419 D23 1.01012 0.00001 0.00066 0.00150 0.00216 1.01229 D24 2.16740 -0.00002 0.00083 0.00093 0.00176 2.16916 D25 -0.98950 -0.00001 0.00066 0.00130 0.00195 -0.98754 D26 3.12470 0.00000 -0.00008 0.00026 0.00018 3.12488 D27 -0.03562 -0.00001 0.00003 -0.00027 -0.00024 -0.03586 D28 -0.00093 0.00000 0.00010 -0.00012 -0.00001 -0.00094 D29 3.12194 -0.00002 0.00022 -0.00065 -0.00043 3.12150 Item Value Threshold Converged? Maximum Force 0.000073 0.000450 YES RMS Force 0.000019 0.000300 YES Maximum Displacement 0.003800 0.001800 NO RMS Displacement 0.001198 0.001200 YES Predicted change in Energy=-1.032583D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462723 -0.289019 -0.009242 2 6 0 0.294483 -0.686332 -0.882882 3 6 0 -0.956927 -1.098399 -0.079347 4 6 0 -1.680857 0.010983 0.651929 5 6 0 -1.371523 1.289926 0.662160 6 6 0 2.269803 0.724865 -0.240274 7 1 0 -1.664699 -1.568082 -0.758382 8 1 0 0.049827 0.112564 -1.573543 9 1 0 0.594408 -1.544808 -1.479762 10 1 0 1.636061 -0.923401 0.843457 11 1 0 -2.545918 -0.319138 1.202357 12 1 0 3.102433 0.942403 0.400977 13 1 0 -0.676344 -1.864405 0.640562 14 1 0 -1.966309 1.998927 1.206481 15 1 0 -0.515704 1.681533 0.151592 16 1 0 2.132432 1.380314 -1.081258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511916 0.000000 3 C 2.552394 1.543209 0.000000 4 C 3.226336 2.596895 1.513132 0.000000 5 C 3.313125 3.011367 2.534920 1.315860 0.000000 6 C 1.316327 2.511237 3.709714 4.112587 3.793802 7 H 3.460922 2.152064 1.087488 2.117235 3.205012 8 H 2.145829 1.084022 2.170853 2.821048 2.899101 9 H 2.119765 1.087750 2.137073 3.484454 4.060595 10 H 1.076839 2.199154 2.757857 3.451333 3.738615 11 H 4.187849 3.542729 2.185156 1.077163 2.064002 12 H 2.091251 3.490796 4.568806 4.879589 4.495027 13 H 2.734903 2.156675 1.088008 2.127499 3.230099 14 H 4.297783 4.085001 3.502232 2.083490 1.073656 15 H 2.796984 2.708012 2.824188 2.097298 1.070730 16 H 2.093896 2.772802 4.085582 4.406833 3.914764 6 7 8 9 10 6 C 0.000000 7 H 4.583268 0.000000 8 H 2.660980 2.535480 0.000000 9 H 3.081346 2.371602 1.747067 0.000000 10 H 2.071928 3.725119 3.071034 2.620789 0.000000 11 H 5.134422 2.486142 3.824902 4.307862 4.240623 12 H 1.073219 5.511097 3.729044 4.001698 2.413972 13 H 4.019947 1.738303 3.055813 2.492535 2.504770 14 H 4.654135 4.083528 3.918124 5.131396 4.652832 15 H 2.971165 3.564862 2.399496 3.781923 3.448833 16 H 1.075052 4.818245 2.487323 3.328762 3.042698 11 12 13 14 15 11 H 0.000000 12 H 5.842736 0.000000 13 H 2.489732 4.713251 0.000000 14 H 2.389432 5.239963 4.112128 0.000000 15 H 3.037855 3.701273 3.583096 1.821478 0.000000 16 H 5.476311 1.824744 4.624077 4.734565 2.936541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412593 -0.199071 0.409065 2 6 0 0.456002 -0.930371 -0.505278 3 6 0 -0.956885 -1.093889 0.093478 4 6 0 -1.786843 0.165937 0.209998 5 6 0 -1.443283 1.380936 -0.160452 6 6 0 2.285686 0.706838 0.022087 7 1 0 -1.510941 -1.803519 -0.516503 8 1 0 0.399825 -0.435163 -1.467939 9 1 0 0.851643 -1.928221 -0.681248 10 1 0 1.368818 -0.487067 1.445754 11 1 0 -2.763979 0.008775 0.635187 12 1 0 2.961030 1.173110 0.713679 13 1 0 -0.871103 -1.546429 1.079181 14 1 0 -2.119606 2.206791 -0.045179 15 1 0 -0.481915 1.609128 -0.572959 16 1 0 2.362611 1.020317 -1.003365 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6984294 2.3985967 1.8685703 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9172485559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 6 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000117 0.000030 0.000121 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160166 A.U. after 7 cycles NFock= 7 Conv=0.84D-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 0.000021421 0.000002536 0.000014102 2 6 -0.000026079 -0.000016104 0.000013746 3 6 0.000013187 0.000003371 -0.000022130 4 6 0.000022645 0.000025093 0.000025803 5 6 -0.000011330 -0.000025446 0.000004892 6 6 -0.000019163 -0.000004904 -0.000017412 7 1 -0.000012651 -0.000003950 -0.000015703 8 1 0.000000758 0.000020571 0.000005099 9 1 -0.000001528 -0.000000590 0.000004931 10 1 0.000000923 0.000007148 -0.000000176 11 1 -0.000000977 -0.000000539 -0.000006750 12 1 0.000001436 0.000001047 0.000004529 13 1 0.000000545 0.000003737 0.000005280 14 1 -0.000010363 -0.000006921 -0.000006120 15 1 0.000019027 -0.000001513 -0.000011099 16 1 0.000002149 -0.000003536 0.000001007 ------------------------------------------------------------------- Cartesian Forces: Max 0.000026079 RMS 0.000012527 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000033656 RMS 0.000010765 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 10 11 DE= -9.20D-08 DEPred=-1.03D-07 R= 8.91D-01 Trust test= 8.91D-01 RLast= 6.85D-03 DXMaxT set to 1.43D+00 ITU= 0 0 0 1 1 1 1 1 1 0 0 Eigenvalues --- 0.00170 0.00244 0.00516 0.01593 0.02035 Eigenvalues --- 0.02692 0.02805 0.02879 0.03784 0.04264 Eigenvalues --- 0.04923 0.05234 0.05422 0.09664 0.09960 Eigenvalues --- 0.12930 0.13541 0.14643 0.15966 0.16005 Eigenvalues --- 0.16028 0.16074 0.16203 0.21398 0.21710 Eigenvalues --- 0.22847 0.25997 0.28340 0.28878 0.35272 Eigenvalues --- 0.36677 0.37179 0.37223 0.37230 0.37231 Eigenvalues --- 0.37235 0.37281 0.37433 0.37805 0.41029 Eigenvalues --- 0.54329 0.69888 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 9 8 7 RFO step: Lambda=-1.48966612D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.92161 0.25129 -0.22794 0.05427 0.00077 Iteration 1 RMS(Cart)= 0.00044548 RMS(Int)= 0.00000012 Iteration 2 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85711 0.00001 0.00001 0.00002 0.00003 2.85714 R2 2.48750 -0.00001 0.00000 0.00000 0.00000 2.48750 R3 2.03493 0.00000 0.00000 -0.00001 -0.00001 2.03492 R4 2.91624 -0.00003 -0.00002 -0.00003 -0.00005 2.91620 R5 2.04850 0.00001 0.00000 0.00002 0.00001 2.04852 R6 2.05555 0.00000 0.00000 -0.00001 -0.00002 2.05553 R7 2.85941 -0.00001 -0.00001 0.00000 0.00000 2.85940 R8 2.05505 0.00002 0.00000 0.00002 0.00002 2.05507 R9 2.05604 0.00000 0.00000 0.00000 0.00000 2.05603 R10 2.48662 -0.00003 0.00000 -0.00002 -0.00002 2.48660 R11 2.03554 0.00000 0.00000 -0.00001 -0.00001 2.03553 R12 2.02892 0.00000 0.00000 0.00000 0.00000 2.02891 R13 2.02339 0.00002 0.00000 0.00003 0.00003 2.02342 R14 2.02809 0.00000 0.00000 0.00001 0.00001 2.02810 R15 2.03155 0.00000 0.00000 -0.00001 -0.00001 2.03155 A1 2.18310 -0.00003 -0.00001 -0.00009 -0.00010 2.18300 A2 2.01211 0.00002 0.00001 0.00006 0.00007 2.01218 A3 2.08753 0.00001 0.00000 0.00003 0.00003 2.08756 A4 1.97782 0.00002 -0.00002 0.00008 0.00005 1.97787 A5 1.92717 -0.00002 0.00001 -0.00012 -0.00011 1.92706 A6 1.88748 0.00000 0.00002 0.00000 0.00002 1.88750 A7 1.92358 0.00000 0.00000 -0.00002 -0.00002 1.92356 A8 1.87399 -0.00001 -0.00003 0.00003 0.00000 1.87400 A9 1.86947 0.00001 0.00002 0.00005 0.00006 1.86954 A10 2.03068 -0.00002 -0.00002 -0.00008 -0.00010 2.03057 A11 1.89439 0.00000 -0.00001 0.00002 0.00001 1.89439 A12 1.90012 0.00001 0.00001 0.00001 0.00002 1.90013 A13 1.88288 0.00001 0.00000 0.00003 0.00003 1.88291 A14 1.89630 0.00000 0.00000 0.00000 0.00000 1.89630 A15 1.85138 0.00000 0.00003 0.00004 0.00006 1.85145 A16 2.21917 -0.00002 -0.00002 -0.00007 -0.00009 2.21907 A17 1.98940 0.00001 0.00001 0.00004 0.00005 1.98946 A18 2.07452 0.00001 0.00001 0.00003 0.00003 2.07456 A19 2.11244 -0.00001 0.00000 -0.00003 -0.00003 2.11241 A20 2.14084 -0.00001 -0.00001 -0.00002 -0.00003 2.14081 A21 2.02976 0.00001 0.00001 0.00006 0.00007 2.02983 A22 2.12579 0.00000 -0.00001 -0.00001 -0.00002 2.12577 A23 2.12770 0.00000 -0.00001 0.00001 0.00000 2.12770 A24 2.02970 0.00000 0.00001 0.00000 0.00001 2.02971 D1 -2.42515 0.00000 -0.00009 -0.00075 -0.00085 -2.42600 D2 -0.25759 0.00000 -0.00010 -0.00082 -0.00092 -0.25851 D3 1.78267 0.00000 -0.00006 -0.00083 -0.00090 1.78178 D4 0.74887 0.00000 -0.00016 -0.00069 -0.00085 0.74802 D5 2.91643 0.00000 -0.00017 -0.00075 -0.00092 2.91550 D6 -1.32649 0.00000 -0.00013 -0.00077 -0.00090 -1.32739 D7 -3.10932 0.00000 0.00006 -0.00019 -0.00013 -3.10944 D8 0.03157 0.00000 -0.00006 0.00002 -0.00004 0.03153 D9 -0.00145 0.00000 0.00013 -0.00026 -0.00012 -0.00157 D10 3.13944 0.00000 0.00001 -0.00005 -0.00004 3.13940 D11 1.22624 -0.00001 0.00014 -0.00043 -0.00029 1.22596 D12 -2.93048 -0.00001 0.00012 -0.00043 -0.00031 -2.93079 D13 -0.92262 0.00000 0.00015 -0.00037 -0.00022 -0.92284 D14 -0.94327 0.00000 0.00014 -0.00031 -0.00016 -0.94343 D15 1.18320 0.00000 0.00013 -0.00031 -0.00019 1.18301 D16 -3.09212 0.00001 0.00016 -0.00026 -0.00010 -3.09222 D17 -2.97383 0.00000 0.00014 -0.00037 -0.00023 -2.97406 D18 -0.84737 0.00000 0.00012 -0.00037 -0.00025 -0.84762 D19 1.16050 0.00000 0.00015 -0.00031 -0.00016 1.16034 D20 0.01832 0.00000 0.00020 0.00012 0.00032 0.01864 D21 -3.13838 0.00000 0.00001 -0.00006 -0.00005 -3.13843 D22 -2.11419 0.00001 0.00023 0.00013 0.00036 -2.11384 D23 1.01229 0.00000 0.00004 -0.00005 -0.00001 1.01227 D24 2.16916 0.00000 0.00020 0.00007 0.00026 2.16943 D25 -0.98754 -0.00001 0.00000 -0.00011 -0.00010 -0.98765 D26 3.12488 -0.00001 -0.00010 -0.00033 -0.00044 3.12444 D27 -0.03586 -0.00001 -0.00010 -0.00010 -0.00019 -0.03605 D28 -0.00094 0.00000 0.00010 -0.00015 -0.00005 -0.00100 D29 3.12150 0.00000 0.00011 0.00009 0.00019 3.12169 Item Value Threshold Converged? Maximum Force 0.000034 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.001437 0.001800 YES RMS Displacement 0.000445 0.001200 YES Predicted change in Energy=-2.541028D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5119 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3163 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0768 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5432 -DE/DX = 0.0 ! ! R5 R(2,8) 1.084 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0878 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5131 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0875 -DE/DX = 0.0 ! ! R9 R(3,13) 1.088 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3159 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0772 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0737 -DE/DX = 0.0 ! ! R13 R(5,15) 1.0707 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0732 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0751 -DE/DX = 0.0 ! ! A1 A(2,1,6) 125.0821 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.2855 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.6067 -DE/DX = 0.0 ! ! A4 A(1,2,3) 113.3208 -DE/DX = 0.0 ! ! A5 A(1,2,8) 110.4187 -DE/DX = 0.0 ! ! A6 A(1,2,9) 108.1448 -DE/DX = 0.0 ! ! A7 A(3,2,8) 110.2133 -DE/DX = 0.0 ! ! A8 A(3,2,9) 107.3719 -DE/DX = 0.0 ! ! A9 A(8,2,9) 107.1129 -DE/DX = 0.0 ! ! A10 A(2,3,4) 116.3491 -DE/DX = 0.0 ! ! A11 A(2,3,7) 108.5403 -DE/DX = 0.0 ! ! A12 A(2,3,13) 108.8686 -DE/DX = 0.0 ! ! A13 A(4,3,7) 107.8811 -DE/DX = 0.0 ! ! A14 A(4,3,13) 108.6499 -DE/DX = 0.0 ! ! A15 A(7,3,13) 106.0765 -DE/DX = 0.0 ! ! A16 A(3,4,5) 127.1488 -DE/DX = 0.0 ! ! A17 A(3,4,11) 113.9843 -DE/DX = 0.0 ! ! A18 A(5,4,11) 118.8614 -DE/DX = 0.0 ! ! A19 A(4,5,14) 121.0339 -DE/DX = 0.0 ! ! A20 A(4,5,15) 122.661 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.2966 -DE/DX = 0.0 ! ! A22 A(1,6,12) 121.7988 -DE/DX = 0.0 ! ! A23 A(1,6,16) 121.9081 -DE/DX = 0.0 ! ! A24 A(12,6,16) 116.2931 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) -138.9508 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -14.759 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) 102.1396 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) 42.9071 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) 167.0989 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -76.0025 -DE/DX = 0.0 ! ! D7 D(2,1,6,12) -178.1507 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) 1.8087 -DE/DX = 0.0 ! ! D9 D(10,1,6,12) -0.0829 -DE/DX = 0.0 ! ! D10 D(10,1,6,16) 179.8765 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 70.2584 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -167.9043 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -52.8621 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -54.0451 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 67.7921 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) -177.1656 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -170.3879 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -48.5506 -DE/DX = 0.0 ! ! D19 D(9,2,3,13) 66.4917 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) 1.0499 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) -179.8161 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) -121.1343 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) 57.9997 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 124.284 -DE/DX = 0.0 ! ! D25 D(13,3,4,11) -56.582 -DE/DX = 0.0 ! ! D26 D(3,4,5,14) 179.0424 -DE/DX = 0.0 ! ! D27 D(3,4,5,15) -2.0545 -DE/DX = 0.0 ! ! D28 D(11,4,5,14) -0.0541 -DE/DX = 0.0 ! ! D29 D(11,4,5,15) 178.849 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.462723 -0.289019 -0.009242 2 6 0 0.294483 -0.686332 -0.882882 3 6 0 -0.956927 -1.098399 -0.079347 4 6 0 -1.680857 0.010983 0.651929 5 6 0 -1.371523 1.289926 0.662160 6 6 0 2.269803 0.724865 -0.240274 7 1 0 -1.664699 -1.568082 -0.758382 8 1 0 0.049827 0.112564 -1.573543 9 1 0 0.594408 -1.544808 -1.479762 10 1 0 1.636061 -0.923401 0.843457 11 1 0 -2.545918 -0.319138 1.202357 12 1 0 3.102433 0.942403 0.400977 13 1 0 -0.676344 -1.864405 0.640562 14 1 0 -1.966309 1.998927 1.206481 15 1 0 -0.515704 1.681533 0.151592 16 1 0 2.132432 1.380314 -1.081258 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.511916 0.000000 3 C 2.552394 1.543209 0.000000 4 C 3.226336 2.596895 1.513132 0.000000 5 C 3.313125 3.011367 2.534920 1.315860 0.000000 6 C 1.316327 2.511237 3.709714 4.112587 3.793802 7 H 3.460922 2.152064 1.087488 2.117235 3.205012 8 H 2.145829 1.084022 2.170853 2.821048 2.899101 9 H 2.119765 1.087750 2.137073 3.484454 4.060595 10 H 1.076839 2.199154 2.757857 3.451333 3.738615 11 H 4.187849 3.542729 2.185156 1.077163 2.064002 12 H 2.091251 3.490796 4.568806 4.879589 4.495027 13 H 2.734903 2.156675 1.088008 2.127499 3.230099 14 H 4.297783 4.085001 3.502232 2.083490 1.073656 15 H 2.796984 2.708012 2.824188 2.097298 1.070730 16 H 2.093896 2.772802 4.085582 4.406833 3.914764 6 7 8 9 10 6 C 0.000000 7 H 4.583268 0.000000 8 H 2.660980 2.535480 0.000000 9 H 3.081346 2.371602 1.747067 0.000000 10 H 2.071928 3.725119 3.071034 2.620789 0.000000 11 H 5.134422 2.486142 3.824902 4.307862 4.240623 12 H 1.073219 5.511097 3.729044 4.001698 2.413972 13 H 4.019947 1.738303 3.055813 2.492535 2.504770 14 H 4.654135 4.083528 3.918124 5.131396 4.652832 15 H 2.971165 3.564862 2.399496 3.781923 3.448833 16 H 1.075052 4.818245 2.487323 3.328762 3.042698 11 12 13 14 15 11 H 0.000000 12 H 5.842736 0.000000 13 H 2.489732 4.713251 0.000000 14 H 2.389432 5.239963 4.112128 0.000000 15 H 3.037855 3.701273 3.583096 1.821478 0.000000 16 H 5.476311 1.824744 4.624077 4.734565 2.936541 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412593 -0.199071 0.409065 2 6 0 0.456002 -0.930371 -0.505278 3 6 0 -0.956885 -1.093889 0.093478 4 6 0 -1.786843 0.165937 0.209998 5 6 0 -1.443283 1.380936 -0.160452 6 6 0 2.285686 0.706838 0.022087 7 1 0 -1.510941 -1.803519 -0.516503 8 1 0 0.399825 -0.435163 -1.467939 9 1 0 0.851643 -1.928221 -0.681248 10 1 0 1.368818 -0.487067 1.445754 11 1 0 -2.763979 0.008775 0.635187 12 1 0 2.961030 1.173110 0.713679 13 1 0 -0.871103 -1.546429 1.079181 14 1 0 -2.119606 2.206791 -0.045179 15 1 0 -0.481915 1.609128 -0.572959 16 1 0 2.362611 1.020317 -1.003365 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6984294 2.3985967 1.8685703 ********************************************************************** 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 -- -11.17270 -11.17042 -11.16954 -11.16833 -11.15539 Alpha occ. eigenvalues -- -11.15113 -1.09933 -1.04625 -0.97693 -0.87552 Alpha occ. eigenvalues -- -0.76396 -0.73577 -0.65623 -0.63293 -0.61760 Alpha occ. eigenvalues -- -0.57447 -0.55080 -0.54387 -0.48577 -0.47726 Alpha occ. eigenvalues -- -0.46971 -0.36522 -0.35144 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27424 0.29060 0.30543 Alpha virt. eigenvalues -- 0.32664 0.34773 0.35547 0.36305 0.37388 Alpha virt. eigenvalues -- 0.39138 0.39763 0.42507 0.50954 0.52384 Alpha virt. eigenvalues -- 0.59573 0.61772 0.87423 0.88866 0.92698 Alpha virt. eigenvalues -- 0.96030 0.97480 1.02560 1.02895 1.05966 Alpha virt. eigenvalues -- 1.08888 1.09450 1.11626 1.12304 1.14122 Alpha virt. eigenvalues -- 1.20394 1.23743 1.29956 1.34396 1.34915 Alpha virt. eigenvalues -- 1.37243 1.37799 1.39580 1.41216 1.43921 Alpha virt. eigenvalues -- 1.45569 1.48263 1.57870 1.63406 1.67196 Alpha virt. eigenvalues -- 1.73041 1.77546 2.02163 2.05137 2.26922 Alpha virt. eigenvalues -- 2.57182 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.271326 0.264607 -0.084734 0.004358 -0.003282 0.546582 2 C 0.264607 5.445784 0.254147 -0.071098 -0.002005 -0.079056 3 C -0.084734 0.254147 5.439366 0.263890 -0.069248 0.001823 4 C 0.004358 -0.071098 0.263890 5.253925 0.547587 0.000093 5 C -0.003282 -0.002005 -0.069248 0.547587 5.207881 -0.001601 6 C 0.546582 -0.079056 0.001823 0.000093 -0.001601 5.197670 7 H 0.003671 -0.040381 0.388640 -0.050230 0.000787 -0.000045 8 H -0.049025 0.390942 -0.039249 -0.001169 0.001613 0.001952 9 H -0.050425 0.388919 -0.046791 0.003428 -0.000061 -0.000588 10 H 0.398270 -0.040485 -0.000973 0.000288 -0.000007 -0.039819 11 H -0.000058 0.002197 -0.042551 0.404298 -0.045009 0.000000 12 H -0.050907 0.002574 -0.000067 0.000000 0.000009 0.396764 13 H -0.002436 -0.043152 0.382865 -0.049249 0.001094 0.000103 14 H 0.000031 -0.000002 0.002568 -0.052776 0.396972 0.000015 15 H 0.001542 -0.001652 -0.003629 -0.048623 0.394874 0.002507 16 H -0.055819 -0.001588 0.000025 -0.000004 -0.000025 0.400333 7 8 9 10 11 12 1 C 0.003671 -0.049025 -0.050425 0.398270 -0.000058 -0.050907 2 C -0.040381 0.390942 0.388919 -0.040485 0.002197 0.002574 3 C 0.388640 -0.039249 -0.046791 -0.000973 -0.042551 -0.000067 4 C -0.050230 -0.001169 0.003428 0.000288 0.404298 0.000000 5 C 0.000787 0.001613 -0.000061 -0.000007 -0.045009 0.000009 6 C -0.000045 0.001952 -0.000588 -0.039819 0.000000 0.396764 7 H 0.507689 -0.001611 -0.002449 -0.000016 -0.000552 0.000000 8 H -0.001611 0.491446 -0.023224 0.002113 0.000004 0.000043 9 H -0.002449 -0.023224 0.501146 0.000514 -0.000030 -0.000071 10 H -0.000016 0.002113 0.000514 0.456294 -0.000009 -0.002193 11 H -0.000552 0.000004 -0.000030 -0.000009 0.466385 0.000000 12 H 0.000000 0.000043 -0.000071 -0.002193 0.000000 0.465346 13 H -0.029134 0.003137 -0.000896 0.002458 -0.000601 0.000000 14 H -0.000055 -0.000025 0.000000 0.000000 -0.002799 0.000000 15 H 0.000054 0.000413 0.000124 0.000087 0.002184 0.000011 16 H 0.000000 0.002022 0.000126 0.002297 0.000000 -0.021719 13 14 15 16 1 C -0.002436 0.000031 0.001542 -0.055819 2 C -0.043152 -0.000002 -0.001652 -0.001588 3 C 0.382865 0.002568 -0.003629 0.000025 4 C -0.049249 -0.052776 -0.048623 -0.000004 5 C 0.001094 0.396972 0.394874 -0.000025 6 C 0.000103 0.000015 0.002507 0.400333 7 H -0.029134 -0.000055 0.000054 0.000000 8 H 0.003137 -0.000025 0.000413 0.002022 9 H -0.000896 0.000000 0.000124 0.000126 10 H 0.002458 0.000000 0.000087 0.002297 11 H -0.000601 -0.002799 0.002184 0.000000 12 H 0.000000 0.000000 0.000011 -0.021719 13 H 0.519201 -0.000053 0.000062 0.000003 14 H -0.000053 0.469754 -0.021085 0.000000 15 H 0.000062 -0.021085 0.450819 0.000277 16 H 0.000003 0.000000 0.000277 0.472061 Mulliken charges: 1 1 C -0.193700 2 C -0.469751 3 C -0.446083 4 C -0.204717 5 C -0.429578 6 C -0.426732 7 H 0.223634 8 H 0.220620 9 H 0.230276 10 H 0.221183 11 H 0.216543 12 H 0.210207 13 H 0.216596 14 H 0.207457 15 H 0.222034 16 H 0.202011 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027483 2 C -0.018855 3 C -0.005853 4 C 0.011826 5 C -0.000086 6 C -0.014515 Electronic spatial extent (au): = 702.2798 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1278 Y= -0.5198 Z= 0.0293 Tot= 0.5361 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1008 YY= -37.8934 ZZ= -38.9870 XY= 1.4888 XZ= -0.7010 YZ= -0.9648 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4404 YY= 0.7670 ZZ= -0.3266 XY= 1.4888 XZ= -0.7010 YZ= -0.9648 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -6.2960 YYY= 0.1543 ZZZ= 0.6309 XYY= -1.6912 XXY= 5.1626 XXZ= 4.5938 XZZ= 4.2972 YZZ= -1.6725 YYZ= -1.5581 XYZ= -0.5807 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.4371 YYYY= -260.9754 ZZZZ= -88.6588 XXXY= 16.2351 XXXZ= -5.0842 YYYX= -5.9701 YYYZ= -0.4117 ZZZX= -0.1197 ZZZY= -3.3152 XXYY= -137.9641 XXZZ= -116.5406 YYZZ= -60.3716 XXYZ= 2.5607 YYXZ= 0.1618 ZZXY= 5.1032 N-N= 2.209172485559D+02 E-N=-9.800634104460D+02 KE= 2.312717411967D+02 1|1| IMPERIAL COLLEGE-CHWS-LAP89|FOpt|RHF|3-21G|C6H10|YW10612|26-Feb-2 016|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Card Required||0,1|C,1.4627230912,-0.2890192302,-0.0092417813|C,0.294 4832484,-0.6863320786,-0.8828823122|C,-0.9569267391,-1.0983990465,-0.0 793474877|C,-1.6808570337,0.0109829747,0.6519293492|C,-1.371522931,1.2 899260906,0.6621601527|C,2.2698032709,0.7248654643,-0.2402736881|H,-1. 6646987731,-1.5680819101,-0.7583815436|H,0.0498270684,0.1125641038,-1. 5735426635|H,0.5944081284,-1.5448076335,-1.4797617111|H,1.6360607198,- 0.9234010317,0.8434572197|H,-2.545917721,-0.3191379268,1.2023567466|H, 3.1024329549,0.9424034834,0.4009774359|H,-0.6763442996,-1.8644046759,0 .6405623869|H,-1.9663085068,1.9989265078,1.2064808467|H,-0.5157038677, 1.6815334354,0.1515919435|H,2.13243171,1.3803135634,-1.0812579637||Ver sion=EM64W-G09RevD.01|State=1-A|HF=-231.6891602|RMSD=8.362e-009|RMSF=1 .253e-005|Dipole=-0.055969,-0.1972114,-0.0496653|Quadrupole=-0.4602805 ,1.0246935,-0.564413,1.0806291,-0.1255625,-0.532282|PG=C01 [X(C6H10)]| |@ I am not a vegetarian because I love animals; I am a vegetarian because I hate plants. -- A. Whitney Brown Job cpu time: 0 days 0 hours 4 minutes 12.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 02:41:15 2016.