Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 764. 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 3 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 -1.56847 -0.63263 0.18548 C -0.28475 0.21738 0.21933 C -0.20717 1.47868 1.09949 C -1.49367 2.158 1.60451 C -2.0023 3.22438 0.94066 C -1.97375 -1.20197 -0.97562 H 0.74409 1.92349 1.30481 H 0.00765 -0.34402 1.08201 H 0.58123 -0.10674 -0.31912 H -2.14042 -0.77369 1.07872 H -1.98596 1.78802 2.47953 H -2.86569 -1.79256 -0.99914 H -0.31273 2.05249 0.20255 H -2.89617 3.69637 1.29154 H -1.51001 3.59435 0.06563 H -1.40181 -1.0609 -1.86886 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) 120.439 estimate D2E/DX2 ! ! A5 A(1,2,8) 87.4736 estimate D2E/DX2 ! ! A6 A(1,2,9) 119.7614 estimate D2E/DX2 ! ! A7 A(3,2,8) 87.4296 estimate D2E/DX2 ! ! A8 A(3,2,9) 119.6653 estimate D2E/DX2 ! ! A9 A(8,2,9) 91.468 estimate D2E/DX2 ! ! A10 A(2,3,4) 120.439 estimate D2E/DX2 ! ! A11 A(2,3,7) 119.6653 estimate D2E/DX2 ! ! A12 A(2,3,13) 87.4296 estimate D2E/DX2 ! ! A13 A(4,3,7) 119.7614 estimate D2E/DX2 ! ! A14 A(4,3,13) 87.4736 estimate D2E/DX2 ! ! A15 A(7,3,13) 91.468 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) 142.8999 estimate D2E/DX2 ! ! D2 D(6,1,2,8) -131.5734 estimate D2E/DX2 ! ! D3 D(6,1,2,9) -41.3264 estimate D2E/DX2 ! ! D4 D(10,1,2,3) -37.1001 estimate D2E/DX2 ! ! D5 D(10,1,2,8) 48.4266 estimate D2E/DX2 ! ! D6 D(10,1,2,9) 138.6736 estimate D2E/DX2 ! ! D7 D(2,1,6,12) -179.9999 estimate D2E/DX2 ! ! D8 D(2,1,6,16) 0.0001 estimate D2E/DX2 ! ! D9 D(10,1,6,12) 0.0001 estimate D2E/DX2 ! ! D10 D(10,1,6,16) -179.9999 estimate D2E/DX2 ! ! D11 D(1,2,3,4) -19.1136 estimate D2E/DX2 ! ! D12 D(1,2,3,7) 165.1086 estimate D2E/DX2 ! ! D13 D(1,2,3,13) -104.6654 estimate D2E/DX2 ! ! D14 D(8,2,3,4) -104.6654 estimate D2E/DX2 ! ! D15 D(8,2,3,7) 79.5568 estimate D2E/DX2 ! ! D16 D(8,2,3,13) 169.7827 estimate D2E/DX2 ! ! D17 D(9,2,3,4) 165.1086 estimate D2E/DX2 ! ! D18 D(9,2,3,7) -10.6691 estimate D2E/DX2 ! ! D19 D(9,2,3,13) 79.5568 estimate D2E/DX2 ! ! D20 D(2,3,4,5) -97.1001 estimate D2E/DX2 ! ! D21 D(2,3,4,11) 82.8999 estimate D2E/DX2 ! ! D22 D(7,3,4,5) 78.6736 estimate D2E/DX2 ! ! D23 D(7,3,4,11) -101.3264 estimate D2E/DX2 ! ! D24 D(13,3,4,5) -11.5734 estimate D2E/DX2 ! ! D25 D(13,3,4,11) 168.4266 estimate D2E/DX2 ! ! D26 D(3,4,5,14) 179.9998 estimate D2E/DX2 ! ! D27 D(3,4,5,15) 0.0 estimate D2E/DX2 ! ! D28 D(11,4,5,14) -0.0002 estimate D2E/DX2 ! ! D29 D(11,4,5,15) 180.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.568474 -0.632627 0.185484 2 6 0 -0.284753 0.217382 0.219326 3 6 0 -0.207168 1.478685 1.099494 4 6 0 -1.493674 2.157998 1.604506 5 6 0 -2.002298 3.224381 0.940657 6 6 0 -1.973754 -1.201967 -0.975623 7 1 0 0.744090 1.923493 1.304806 8 1 0 0.007652 -0.344019 1.082013 9 1 0 0.581227 -0.106739 -0.319120 10 1 0 -2.140422 -0.773694 1.078723 11 1 0 -1.985959 1.788024 2.479535 12 1 0 -2.865691 -1.792556 -0.999137 13 1 0 -0.312728 2.052494 0.202555 14 1 0 -2.896171 3.696369 1.291541 15 1 0 -1.510013 3.594355 0.065629 16 1 0 -1.401805 -1.060902 -1.868861 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 C 2.673239 1.540000 0.000000 4 C 3.131582 2.673239 1.540000 0.000000 5 C 3.954111 3.537276 2.509019 1.355200 0.000000 6 C 1.355200 2.509019 3.822672 4.263438 4.823432 7 H 3.624167 2.268833 1.070000 2.269890 3.060647 8 H 1.836092 1.070000 1.835402 2.964298 4.097969 9 H 2.269890 1.070000 2.268833 3.624167 4.399773 10 H 1.070000 2.272510 2.968351 3.047876 4.002841 11 H 3.361029 3.235670 2.272510 1.070000 2.105120 12 H 2.105120 3.490808 4.708822 4.926283 5.447743 13 H 2.964298 1.835402 1.070000 1.836092 2.184665 14 H 4.661153 4.480234 3.490808 2.105120 1.070000 15 H 4.229084 3.595668 2.691159 2.105120 1.070000 16 H 2.105120 2.691159 4.085069 4.736458 5.159228 6 7 8 9 10 6 C 0.000000 7 H 4.728163 0.000000 8 H 2.982601 2.394491 0.000000 9 H 2.856299 2.604900 1.532470 0.000000 10 H 2.105120 3.955545 2.190628 3.131480 0.000000 11 H 4.569279 2.975148 3.236226 4.244177 2.923787 12 H 1.070000 5.669893 3.832172 3.896876 2.425200 13 H 3.839091 1.532470 2.572812 2.394491 3.477855 14 H 5.475817 4.049044 4.980042 5.399088 4.538492 15 H 4.929905 3.067298 4.341327 4.268420 4.528093 16 H 1.070000 4.856299 3.347857 2.691569 3.052261 11 12 13 14 15 11 H 0.000000 12 H 5.069086 0.000000 13 H 2.838007 4.769286 0.000000 14 H 2.425200 5.947809 3.249983 0.000000 15 H 3.052261 5.656005 1.956930 1.853294 0.000000 16 H 5.231268 1.853294 3.894879 5.903634 5.042358 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 1.503838 -0.207019 0.430961 2 6 0 0.700126 0.944716 -0.200824 3 6 0 -0.817661 1.057624 0.034070 4 6 0 -1.626440 -0.163397 0.510078 5 6 0 -2.297340 -0.924028 -0.388755 6 6 0 2.522098 -0.779387 -0.256140 7 1 0 -1.323182 1.971276 -0.199571 8 1 0 0.833183 1.478073 0.717177 9 1 0 1.209228 1.708684 -0.750431 10 1 0 1.258294 -0.555336 1.412431 11 1 0 -1.658674 -0.411212 1.550486 12 1 0 3.080521 -1.579619 0.182827 13 1 0 -0.950351 0.696757 -0.964463 14 1 0 -2.859281 -1.772401 -0.058023 15 1 0 -2.265107 -0.676212 -1.429163 16 1 0 2.767644 -0.431068 -1.237609 --------------------------------------------------------------------- Rotational constants (GHZ): 6.5264346 1.8655915 1.6235930 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 215.3625257585 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 7.57D-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=4722722. 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) = -231.539917122 A.U. after 12 cycles NFock= 12 Conv=0.69D-08 -V/T= 2.0016 ********************************************************************** 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 -- -11.18981 -11.18777 -11.16895 -11.16827 -11.16628 Alpha occ. eigenvalues -- -11.15076 -1.10662 -1.04762 -0.98089 -0.87588 Alpha occ. eigenvalues -- -0.77919 -0.74626 -0.65293 -0.62574 -0.61017 Alpha occ. eigenvalues -- -0.58153 -0.56462 -0.52435 -0.50139 -0.47748 Alpha occ. eigenvalues -- -0.41088 -0.36245 -0.32272 Alpha virt. eigenvalues -- 0.16742 0.19414 0.25180 0.28742 0.30134 Alpha virt. eigenvalues -- 0.31575 0.32209 0.33008 0.34687 0.36395 Alpha virt. eigenvalues -- 0.39101 0.41618 0.45990 0.49410 0.55507 Alpha virt. eigenvalues -- 0.57187 0.58937 0.87187 0.91015 0.92570 Alpha virt. eigenvalues -- 0.95449 0.97849 1.00812 1.02970 1.04760 Alpha virt. eigenvalues -- 1.07035 1.09086 1.10509 1.13440 1.18809 Alpha virt. eigenvalues -- 1.19912 1.24325 1.30133 1.33368 1.33603 Alpha virt. eigenvalues -- 1.35805 1.37046 1.37824 1.41720 1.43908 Alpha virt. eigenvalues -- 1.46757 1.49249 1.54876 1.62431 1.69428 Alpha virt. eigenvalues -- 1.72942 1.77347 1.98354 2.09251 2.28567 Alpha virt. eigenvalues -- 2.67808 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.230632 0.294123 -0.053644 0.002600 0.000103 0.537966 2 C 0.294123 5.654548 0.187964 -0.058154 0.005820 -0.093063 3 C -0.053644 0.187964 5.668432 0.282125 -0.096583 0.000789 4 C 0.002600 -0.058154 0.282125 5.242026 0.547294 -0.000007 5 C 0.000103 0.005820 -0.096583 0.547294 5.245806 -0.000064 6 C 0.537966 -0.093063 0.000789 -0.000007 -0.000064 5.225446 7 H 0.001501 -0.025163 0.388896 -0.018703 0.002278 -0.000032 8 H -0.095370 0.337732 -0.120062 -0.001105 -0.000352 0.003802 9 H -0.018164 0.393061 -0.021346 0.001713 0.000024 -0.001170 10 H 0.402095 -0.035279 0.003292 0.000691 0.000045 -0.039186 11 H 0.000179 -0.001016 -0.034292 0.393370 -0.046928 0.000020 12 H -0.052125 0.002769 -0.000032 0.000000 0.000000 0.392960 13 H 0.000440 -0.122646 0.358211 -0.098562 -0.020189 0.000608 14 H 0.000006 -0.000128 0.003341 -0.047851 0.385781 0.000001 15 H 0.000013 0.000264 -0.002804 -0.053522 0.397718 -0.000001 16 H -0.053455 -0.000885 0.000072 0.000003 -0.000001 0.401427 7 8 9 10 11 12 1 C 0.001501 -0.095370 -0.018164 0.402095 0.000179 -0.052125 2 C -0.025163 0.337732 0.393061 -0.035279 -0.001016 0.002769 3 C 0.388896 -0.120062 -0.021346 0.003292 -0.034292 -0.000032 4 C -0.018703 -0.001105 0.001713 0.000691 0.393370 0.000000 5 C 0.002278 -0.000352 0.000024 0.000045 -0.046928 0.000000 6 C -0.000032 0.003802 -0.001170 -0.039186 0.000020 0.392960 7 H 0.456056 -0.008756 0.003435 0.000034 -0.000705 0.000000 8 H -0.008756 0.666023 -0.057311 -0.009162 0.001250 -0.000211 9 H 0.003435 -0.057311 0.454588 0.001637 -0.000045 0.000033 10 H 0.000034 -0.009162 0.001637 0.442771 -0.000071 -0.000942 11 H -0.000705 0.001250 -0.000045 -0.000071 0.463313 -0.000001 12 H 0.000000 -0.000211 0.000033 -0.000942 -0.000001 0.472755 13 H -0.054068 0.017797 -0.009301 -0.000359 0.006099 -0.000005 14 H -0.000089 0.000005 0.000000 -0.000003 -0.000066 0.000000 15 H 0.000362 -0.000004 -0.000003 0.000002 0.001848 0.000000 16 H -0.000001 -0.000087 0.001293 0.001943 0.000000 -0.018865 13 14 15 16 1 C 0.000440 0.000006 0.000013 -0.053455 2 C -0.122646 -0.000128 0.000264 -0.000885 3 C 0.358211 0.003341 -0.002804 0.000072 4 C -0.098562 -0.047851 -0.053522 0.000003 5 C -0.020189 0.385781 0.397718 -0.000001 6 C 0.000608 0.000001 -0.000001 0.401427 7 H -0.054068 -0.000089 0.000362 -0.000001 8 H 0.017797 0.000005 -0.000004 -0.000087 9 H -0.009301 0.000000 -0.000003 0.001293 10 H -0.000359 -0.000003 0.000002 0.001943 11 H 0.006099 -0.000066 0.001848 0.000000 12 H -0.000005 0.000000 0.000000 -0.018865 13 H 0.640836 0.001016 0.002217 -0.000019 14 H 0.001016 0.457851 -0.017982 0.000000 15 H 0.002217 -0.017982 0.456986 0.000000 16 H -0.000019 0.000000 0.000000 0.461668 Mulliken charges: 1 1 C -0.196900 2 C -0.539947 3 C -0.564360 4 C -0.191918 5 C -0.420752 6 C -0.429495 7 H 0.254953 8 H 0.265810 9 H 0.251555 10 H 0.232495 11 H 0.217043 12 H 0.203662 13 H 0.277927 14 H 0.218116 15 H 0.214904 16 H 0.206908 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.035595 2 C -0.022583 3 C -0.031481 4 C 0.025125 5 C 0.012269 6 C -0.018925 Electronic spatial extent (au): = 792.2823 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.3377 Y= 0.4785 Z= 0.0067 Tot= 0.5857 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.8093 YY= -38.3915 ZZ= -37.3662 XY= 0.8934 XZ= 0.3973 YZ= -1.9915 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9536 YY= 0.4642 ZZ= 1.4894 XY= 0.8934 XZ= 0.3973 YZ= -1.9915 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.2158 YYY= 3.3980 ZZZ= 0.7865 XYY= -1.5139 XXY= -8.1612 XXZ= -5.0800 XZZ= -0.5887 YZZ= -1.5036 YYZ= -0.7676 XYZ= -1.1871 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -819.3654 YYYY= -215.3569 ZZZZ= -95.5230 XXXY= 1.7633 XXXZ= -5.7627 YYYX= 3.2833 YYYZ= -8.7482 ZZZX= 0.2439 ZZZY= -2.7255 XXYY= -148.9026 XXZZ= -140.2098 YYZZ= -55.1636 XXYZ= -6.1812 YYXZ= 2.0809 ZZXY= 1.5646 N-N= 2.153625257585D+02 E-N=-9.685715118569D+02 KE= 2.311717545197D+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 -0.013814862 0.014851900 -0.090352034 2 6 0.001015459 -0.097285651 0.129391632 3 6 -0.044568705 0.094134527 -0.114565063 4 6 -0.008933715 0.015457313 0.001787605 5 6 0.014250990 -0.041770941 0.031973151 6 6 0.009032808 0.016290947 0.047453843 7 1 0.012926410 -0.023417712 0.036487463 8 1 0.025754919 -0.040892676 0.017273722 9 1 -0.005812403 0.022119272 -0.037147844 10 1 0.003713750 0.005541823 0.004064536 11 1 -0.002785358 0.000229922 0.003720372 12 1 0.001087943 -0.005788200 -0.003968784 13 1 0.016199005 0.032739847 -0.018246268 14 1 -0.001253610 0.003305031 -0.002226381 15 1 -0.003317743 0.004640006 -0.001811440 16 1 -0.003494887 -0.000155407 -0.003834508 ------------------------------------------------------------------- Cartesian Forces: Max 0.129391632 RMS 0.039027432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043934114 RMS 0.016760924 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 --- 0.01672 0.01672 0.02681 0.02681 0.02681 Eigenvalues --- 0.02681 0.06018 0.06018 0.10661 0.10661 Eigenvalues --- 0.15967 0.15967 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21980 0.21980 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=-9.96928655D-02 EMin= 2.36824043D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.826 Iteration 1 RMS(Cart)= 0.08458679 RMS(Int)= 0.01013771 Iteration 2 RMS(Cart)= 0.01211246 RMS(Int)= 0.00318632 Iteration 3 RMS(Cart)= 0.00018953 RMS(Int)= 0.00318456 Iteration 4 RMS(Cart)= 0.00000022 RMS(Int)= 0.00318456 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 -0.01305 0.00000 -0.02800 -0.02800 2.88218 R2 2.56096 -0.04030 0.00000 -0.05209 -0.05209 2.50887 R3 2.02201 0.00068 0.00000 0.00119 0.00119 2.02319 R4 2.91018 0.03306 0.00000 0.07094 0.07094 2.98112 R5 2.02201 0.04242 0.00000 0.07423 0.07423 2.09624 R6 2.02201 0.00729 0.00000 0.01276 0.01276 2.03476 R7 2.91018 0.00467 0.00000 0.01002 0.01002 2.92020 R8 2.02201 0.00876 0.00000 0.01533 0.01533 2.03733 R9 2.02201 0.03125 0.00000 0.05469 0.05469 2.07670 R10 2.56096 -0.04393 0.00000 -0.05679 -0.05679 2.50417 R11 2.02201 0.00424 0.00000 0.00743 0.00743 2.02943 R12 2.02201 0.00178 0.00000 0.00311 0.00311 2.02511 R13 2.02201 0.00156 0.00000 0.00273 0.00273 2.02474 R14 2.02201 0.00238 0.00000 0.00416 0.00416 2.02616 R15 2.02201 0.00131 0.00000 0.00230 0.00230 2.02430 A1 2.09440 0.02008 0.00000 0.05188 0.05183 2.14622 A2 2.09440 -0.01772 0.00000 -0.05038 -0.05043 2.04397 A3 2.09440 -0.00236 0.00000 -0.00150 -0.00155 2.09284 A4 2.10206 0.00566 0.00000 0.01458 0.00443 2.10649 A5 1.52670 0.00655 0.00000 0.06724 0.06614 1.59284 A6 2.09023 -0.00030 0.00000 0.00585 -0.00436 2.08587 A7 1.52593 0.02859 0.00000 0.15201 0.15166 1.67759 A8 2.08855 -0.00298 0.00000 -0.00354 -0.01344 2.07511 A9 1.59642 -0.00266 0.00000 0.01006 0.01063 1.60705 A10 2.10206 0.00529 0.00000 0.01364 0.00255 2.10460 A11 2.08855 -0.00492 0.00000 -0.00948 -0.02017 2.06838 A12 1.52593 0.02460 0.00000 0.13797 0.13801 1.66395 A13 2.09023 0.00212 0.00000 0.01351 0.00214 2.09237 A14 1.52670 0.01140 0.00000 0.08868 0.08744 1.61414 A15 1.59642 -0.00207 0.00000 0.01314 0.01387 1.61029 A16 2.09440 0.01751 0.00000 0.04525 0.04525 2.13964 A17 2.09440 -0.00698 0.00000 -0.01696 -0.01696 2.07744 A18 2.09440 -0.01054 0.00000 -0.02829 -0.02829 2.06610 A19 2.09440 0.00120 0.00000 0.00382 0.00382 2.09822 A20 2.09440 0.00524 0.00000 0.01667 0.01667 2.11106 A21 2.09440 -0.00644 0.00000 -0.02049 -0.02049 2.07390 A22 2.09440 0.00381 0.00000 0.01213 0.01211 2.10650 A23 2.09440 0.00246 0.00000 0.00782 0.00780 2.10220 A24 2.09440 -0.00627 0.00000 -0.01995 -0.01996 2.07443 D1 2.49407 -0.02231 0.00000 -0.14217 -0.14242 2.35166 D2 -2.29639 0.01432 0.00000 0.07323 0.07316 -2.22323 D3 -0.72128 0.01501 0.00000 0.12301 0.12302 -0.59826 D4 -0.64752 -0.02487 0.00000 -0.16108 -0.16112 -0.80864 D5 0.84520 0.01176 0.00000 0.05431 0.05445 0.89966 D6 2.42031 0.01245 0.00000 0.10410 0.10431 2.52462 D7 -3.14159 -0.00519 0.00000 -0.03497 -0.03512 3.10647 D8 0.00000 -0.00353 0.00000 -0.02411 -0.02426 -0.02426 D9 0.00000 -0.00263 0.00000 -0.01606 -0.01591 -0.01591 D10 -3.14159 -0.00096 0.00000 -0.00520 -0.00505 3.13655 D11 -0.33360 0.04275 0.00000 0.29863 0.29754 -0.03605 D12 2.88169 0.00355 0.00000 0.02079 0.02186 2.90355 D13 -1.82676 0.01539 0.00000 0.11489 0.11394 -1.71282 D14 -1.82676 0.01870 0.00000 0.13160 0.13037 -1.69638 D15 1.38853 -0.02050 0.00000 -0.14623 -0.14531 1.24322 D16 2.96327 -0.00867 0.00000 -0.05214 -0.05323 2.91004 D17 2.88169 0.00536 0.00000 0.03331 0.03334 2.91503 D18 -0.18621 -0.03384 0.00000 -0.24453 -0.24234 -0.42855 D19 1.38853 -0.02201 0.00000 -0.15043 -0.15026 1.23826 D20 -1.69472 -0.02476 0.00000 -0.16406 -0.16466 -1.85938 D21 1.44688 -0.02432 0.00000 -0.16075 -0.16134 1.28554 D22 1.37311 0.01418 0.00000 0.11307 0.11385 1.48697 D23 -1.76848 0.01463 0.00000 0.11639 0.11718 -1.65130 D24 -0.20199 0.01013 0.00000 0.04780 0.04760 -0.15439 D25 2.93960 0.01058 0.00000 0.05111 0.05092 2.99052 D26 3.14159 0.00030 0.00000 0.00212 0.00211 -3.13948 D27 0.00000 0.00022 0.00000 0.00162 0.00161 0.00161 D28 0.00000 -0.00015 0.00000 -0.00120 -0.00119 -0.00119 D29 3.14159 -0.00023 0.00000 -0.00170 -0.00169 3.13990 Item Value Threshold Converged? Maximum Force 0.043934 0.000450 NO RMS Force 0.016761 0.000300 NO Maximum Displacement 0.242407 0.001800 NO RMS Displacement 0.090601 0.001200 NO Predicted change in Energy=-7.214173D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.574489 -0.619456 0.153990 2 6 0 -0.254465 0.132510 0.289175 3 6 0 -0.195590 1.531883 1.015070 4 6 0 -1.483119 2.189155 1.561169 5 6 0 -2.054020 3.233339 0.978268 6 6 0 -1.967424 -1.191620 -0.977753 7 1 0 0.768351 1.928846 1.289951 8 1 0 0.027573 -0.472295 1.175274 9 1 0 0.606477 -0.203716 -0.263202 10 1 0 -2.187415 -0.690389 1.028937 11 1 0 -1.935626 1.789855 2.449495 12 1 0 -2.888325 -1.738859 -1.023395 13 1 0 -0.226051 2.127276 0.091895 14 1 0 -2.946001 3.660522 1.390947 15 1 0 -1.636696 3.665723 0.091208 16 1 0 -1.363119 -1.122096 -1.859504 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.525185 0.000000 3 C 2.696493 1.577541 0.000000 4 C 3.142737 2.712443 1.545303 0.000000 5 C 3.969056 3.650806 2.519934 1.325149 0.000000 6 C 1.327635 2.508517 3.811589 4.255622 4.838779 7 H 3.643233 2.296634 1.078110 2.282638 3.124840 8 H 1.905592 1.109281 2.022917 3.084545 4.254827 9 H 2.259093 1.076750 2.299912 3.663410 4.520270 10 H 1.070627 2.227264 2.984300 3.011823 3.926321 11 H 3.347319 3.200012 2.269769 1.073930 2.064502 12 H 2.089370 3.487418 4.701480 4.907532 5.424525 13 H 3.060502 2.004699 1.098942 1.934635 2.313115 14 H 4.661471 4.572214 3.498164 2.081807 1.071644 15 H 4.286090 3.799125 2.735614 2.089169 1.071444 16 H 2.086021 2.723962 4.082879 4.762329 5.244054 6 7 8 9 10 6 C 0.000000 7 H 4.729086 0.000000 8 H 3.022081 2.515428 0.000000 9 H 2.848070 2.643163 1.573683 0.000000 10 H 2.080009 3.957912 2.230505 3.116458 0.000000 11 H 4.542713 2.945395 3.255013 4.218453 2.869319 12 H 1.072199 5.672293 3.865332 3.892068 2.408866 13 H 3.897640 1.569569 2.827685 2.500544 3.558684 14 H 5.487407 4.099428 5.095962 5.503512 4.431357 15 H 4.984561 3.199684 4.590009 4.486646 4.489804 16 H 1.071215 4.875497 3.400903 2.696462 3.034621 11 12 13 14 15 11 H 0.000000 12 H 5.041867 0.000000 13 H 2.931685 4.824788 0.000000 14 H 2.375032 5.914870 3.381791 0.000000 15 H 3.028161 5.658483 2.087281 1.844893 0.000000 16 H 5.232083 1.845462 3.957183 5.995362 5.177193 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 1.503288 -0.246956 0.400778 2 6 0 0.763720 0.988080 -0.103121 3 6 0 -0.811314 1.060406 -0.051439 4 6 0 -1.636878 -0.138555 0.467114 5 6 0 -2.337125 -0.924525 -0.337826 6 6 0 2.499904 -0.815054 -0.267530 7 1 0 -1.287793 2.015724 -0.201955 8 1 0 0.937848 1.514534 0.857624 9 1 0 1.301146 1.738920 -0.657020 10 1 0 1.198680 -0.646076 1.346378 11 1 0 -1.649545 -0.345768 1.520788 12 1 0 3.015838 -1.663863 0.136137 13 1 0 -0.961415 0.771216 -1.100968 14 1 0 -2.898028 -1.744880 0.063204 15 1 0 -2.354965 -0.754555 -1.395552 16 1 0 2.808665 -0.425633 -1.216488 --------------------------------------------------------------------- Rotational constants (GHZ): 6.4292918 1.8564055 1.5947155 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.2914831211 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= 8.14D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 -0.000422 -0.000320 0.007435 Ang= -0.85 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=4722618. 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) = -231.605505168 A.U. after 12 cycles NFock= 12 Conv=0.49D-08 -V/T= 2.0022 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004809960 0.020859058 -0.049917920 2 6 0.009448468 -0.060764399 0.125326386 3 6 -0.030381431 0.059183841 -0.113753880 4 6 0.005496360 -0.013335150 0.017642640 5 6 0.007471445 -0.014230736 0.008255163 6 6 0.002937801 0.004809261 0.017835028 7 1 0.003312831 -0.022501378 0.033720780 8 1 0.010265586 -0.005396513 0.003519815 9 1 -0.008268468 0.021796139 -0.032370822 10 1 0.001619962 0.003482457 0.003040870 11 1 0.000412520 -0.001667784 0.002180101 12 1 0.001085358 -0.003032586 -0.002889400 13 1 0.007137128 0.005795512 -0.005760340 14 1 -0.000488586 0.002558726 -0.001977455 15 1 -0.002693430 0.003092961 -0.001406267 16 1 -0.002545583 -0.000649409 -0.003444700 ------------------------------------------------------------------- Cartesian Forces: Max 0.125326386 RMS 0.030485186 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.032781516 RMS 0.009471821 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= -6.56D-02 DEPred=-7.21D-02 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 6.92D-01 DXNew= 5.0454D-01 2.0747D+00 Trust test= 9.09D-01 RLast= 6.92D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01207 0.01247 Eigenvalues --- 0.01737 0.02108 0.02681 0.02681 0.02682 Eigenvalues --- 0.02701 0.05946 0.06458 0.10675 0.12183 Eigenvalues --- 0.15376 0.15772 0.15862 0.15999 0.16000 Eigenvalues --- 0.16000 0.16000 0.16065 0.20849 0.21965 Eigenvalues --- 0.21997 0.22767 0.28110 0.28519 0.32102 Eigenvalues --- 0.37029 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39276 Eigenvalues --- 0.52127 0.53938 RFO step: Lambda=-7.15247548D-02 EMin= 2.36500396D-03 Quartic linear search produced a step of 1.62175. Iteration 1 RMS(Cart)= 0.14034058 RMS(Int)= 0.09703601 Iteration 2 RMS(Cart)= 0.09212645 RMS(Int)= 0.03177451 Iteration 3 RMS(Cart)= 0.03180805 RMS(Int)= 0.02702215 Iteration 4 RMS(Cart)= 0.00268068 RMS(Int)= 0.02701171 Iteration 5 RMS(Cart)= 0.00006327 RMS(Int)= 0.02701169 Iteration 6 RMS(Cart)= 0.00000541 RMS(Int)= 0.02701169 Iteration 7 RMS(Cart)= 0.00000021 RMS(Int)= 0.02701169 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88218 -0.00794 -0.04540 0.00375 -0.04165 2.84053 R2 2.50887 -0.01073 -0.08448 0.05618 -0.02830 2.48057 R3 2.02319 0.00133 0.00192 0.00400 0.00593 2.02912 R4 2.98112 -0.01172 0.11505 -0.19123 -0.07618 2.90494 R5 2.09624 0.00836 0.12038 -0.09217 0.02822 2.12445 R6 2.03476 0.00319 0.02069 -0.00780 0.01289 2.04765 R7 2.92020 -0.00980 0.01625 -0.07351 -0.05726 2.86294 R8 2.03733 0.00327 0.02485 -0.01193 0.01293 2.05026 R9 2.07670 0.00778 0.08870 -0.06048 0.02822 2.10492 R10 2.50417 -0.01075 -0.09210 0.06439 -0.02771 2.47646 R11 2.02943 0.00225 0.01205 -0.00274 0.00931 2.03874 R12 2.02511 0.00067 0.00504 -0.00241 0.00263 2.02774 R13 2.02474 0.00136 0.00443 0.00146 0.00588 2.03062 R14 2.02616 0.00074 0.00674 -0.00392 0.00282 2.02898 R15 2.02430 0.00136 0.00372 0.00219 0.00591 2.03022 A1 2.14622 0.00925 0.08405 -0.02595 0.05788 2.20410 A2 2.04397 -0.00919 -0.08178 0.01531 -0.06667 1.97730 A3 2.09284 -0.00008 -0.00252 0.01058 0.00780 2.10064 A4 2.10649 -0.00577 0.00718 -0.05612 -0.11814 1.98835 A5 1.59284 0.01283 0.10726 0.14653 0.25753 1.85037 A6 2.08587 0.00352 -0.00708 0.02804 -0.07551 2.01036 A7 1.67759 0.00860 0.24595 -0.05494 0.20029 1.87788 A8 2.07511 -0.00263 -0.02180 -0.01087 -0.11186 1.96325 A9 1.60705 0.00444 0.01724 0.11565 0.14090 1.74795 A10 2.10460 -0.00646 0.00413 -0.05923 -0.12744 1.97717 A11 2.06838 -0.00259 -0.03271 0.00067 -0.11618 1.95221 A12 1.66395 0.00960 0.22382 -0.01884 0.21542 1.87937 A13 2.09237 0.00369 0.00347 0.01748 -0.08304 2.00932 A14 1.61414 0.01214 0.14181 0.10390 0.25056 1.86470 A15 1.61029 0.00485 0.02249 0.11935 0.15060 1.76088 A16 2.13964 0.00285 0.07338 -0.05907 0.01430 2.15394 A17 2.07744 -0.00302 -0.02750 0.00566 -0.02184 2.05559 A18 2.06610 0.00017 -0.04588 0.05342 0.00753 2.07363 A19 2.09822 0.00155 0.00620 0.00698 0.01318 2.11140 A20 2.11106 0.00337 0.02703 0.00073 0.02776 2.13882 A21 2.07390 -0.00492 -0.03323 -0.00771 -0.04094 2.03296 A22 2.10650 0.00225 0.01964 -0.00120 0.01839 2.12490 A23 2.10220 0.00272 0.01266 0.01040 0.02301 2.12521 A24 2.07443 -0.00498 -0.03238 -0.00915 -0.04157 2.03286 D1 2.35166 -0.01403 -0.23096 -0.07183 -0.29075 2.06090 D2 -2.22323 0.00313 0.11865 -0.05358 0.06263 -2.16059 D3 -0.59826 0.01572 0.19950 0.16417 0.35285 -0.24541 D4 -0.80864 -0.01541 -0.26130 -0.07521 -0.32367 -1.13231 D5 0.89966 0.00176 0.08831 -0.05697 0.02972 0.92938 D6 2.52462 0.01434 0.16916 0.16078 0.31994 2.84456 D7 3.10647 -0.00276 -0.05696 -0.00047 -0.05799 3.04848 D8 -0.02426 -0.00214 -0.03935 -0.00581 -0.04573 -0.06999 D9 -0.01591 -0.00125 -0.02580 0.00297 -0.02226 -0.03816 D10 3.13655 -0.00063 -0.00819 -0.00237 -0.00999 3.12655 D11 -0.03605 0.03278 0.48254 0.24266 0.68839 0.65234 D12 2.90355 0.00324 0.03545 0.01497 0.05463 2.95818 D13 -1.71282 0.01376 0.18477 0.14155 0.30713 -1.40569 D14 -1.69638 0.01344 0.21143 0.11295 0.30288 -1.39350 D15 1.24322 -0.01610 -0.23565 -0.11474 -0.33088 0.91234 D16 2.91004 -0.00559 -0.08633 0.01184 -0.07838 2.83165 D17 2.91503 0.00388 0.05407 0.01235 0.06611 2.98115 D18 -0.42855 -0.02565 -0.39301 -0.21534 -0.56765 -0.99619 D19 1.23826 -0.01514 -0.24369 -0.08876 -0.31515 0.92312 D20 -1.85938 -0.01590 -0.26704 -0.08023 -0.33351 -2.19289 D21 1.28554 -0.01577 -0.26165 -0.08255 -0.33045 0.95509 D22 1.48697 0.01478 0.18464 0.15268 0.32574 1.81270 D23 -1.65130 0.01491 0.19003 0.15036 0.32880 -1.32250 D24 -0.15439 0.00183 0.07720 -0.04698 0.02804 -0.12635 D25 2.99052 0.00196 0.08259 -0.04930 0.03111 3.02163 D26 -3.13948 0.00024 0.00343 0.00166 0.00509 -3.13439 D27 0.00161 0.00039 0.00261 0.00573 0.00835 0.00996 D28 -0.00119 0.00010 -0.00193 0.00388 0.00195 0.00075 D29 3.13990 0.00026 -0.00274 0.00795 0.00520 -3.13808 Item Value Threshold Converged? Maximum Force 0.032782 0.000450 NO RMS Force 0.009472 0.000300 NO Maximum Displacement 0.644539 0.001800 NO RMS Displacement 0.223949 0.001200 NO Predicted change in Energy=-7.823454D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.598857 -0.457713 0.156382 2 6 0 -0.232965 0.051375 0.523276 3 6 0 -0.179248 1.567034 0.774183 4 6 0 -1.411850 2.102274 1.473781 5 6 0 -2.136356 3.088687 1.005315 6 6 0 -1.933691 -1.040457 -0.971169 7 1 0 0.766523 1.870897 1.210421 8 1 0 0.041542 -0.462207 1.484906 9 1 0 0.573569 -0.292087 -0.113637 10 1 0 -2.318552 -0.349313 0.945848 11 1 0 -1.697560 1.645631 2.408539 12 1 0 -2.913131 -1.452571 -1.125030 13 1 0 -0.125817 2.072330 -0.217046 14 1 0 -2.999077 3.441261 1.537110 15 1 0 -1.908572 3.584302 0.079490 16 1 0 -1.235899 -1.148765 -1.780843 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.503144 0.000000 3 C 2.548837 1.537226 0.000000 4 C 2.885142 2.549395 1.515001 0.000000 5 C 3.685993 3.616701 2.489804 1.310488 0.000000 6 C 1.312660 2.513550 3.594904 4.015826 4.582291 7 H 3.482591 2.186734 1.084951 2.206400 3.154646 8 H 2.110902 1.124213 2.161411 2.947718 4.193102 9 H 2.195399 1.083569 2.193466 3.492098 4.474973 10 H 1.073763 2.165361 2.877234 2.666665 3.443338 11 H 3.083182 2.870698 2.232167 1.078854 2.060095 12 H 2.087840 3.487414 4.494346 4.652374 5.075901 13 H 2.951340 2.154951 1.113873 2.124540 2.563088 14 H 4.366809 4.491165 3.470767 2.077543 1.073034 15 H 4.054592 3.935248 2.746367 2.094561 1.074557 16 H 2.088571 2.784812 3.875595 4.603563 5.150679 6 7 8 9 10 6 C 0.000000 7 H 4.530615 0.000000 8 H 3.204407 2.458519 0.000000 9 H 2.753502 2.543396 1.693320 0.000000 10 H 2.073825 3.810120 2.423504 3.080608 0.000000 11 H 4.323569 2.749170 2.884537 3.908216 2.550470 12 H 1.073692 5.480841 4.064810 3.811393 2.420585 13 H 3.677846 1.695437 3.057536 2.467854 3.467674 14 H 5.245217 4.092983 4.948248 5.424634 3.896301 15 H 4.742669 3.372076 4.706631 4.607029 4.048702 16 H 1.074344 4.698480 3.573281 2.605311 3.040740 11 12 13 14 15 11 H 0.000000 12 H 4.854130 0.000000 13 H 3.089684 4.584591 0.000000 14 H 2.382777 5.571711 3.634097 0.000000 15 H 3.037670 5.275423 2.356313 1.826011 0.000000 16 H 5.056945 1.826334 3.748759 5.931774 5.129839 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 1.345905 -0.304969 0.376410 2 6 0 0.758710 1.054463 0.118361 3 6 0 -0.716600 1.024712 -0.312494 4 6 0 -1.526904 -0.039444 0.398988 5 6 0 -2.232850 -0.948343 -0.227847 6 6 0 2.348271 -0.853601 -0.269609 7 1 0 -1.157359 2.016100 -0.312613 8 1 0 0.816341 1.607808 1.095265 9 1 0 1.359607 1.705430 -0.505568 10 1 0 0.893818 -0.811829 1.208081 11 1 0 -1.521439 -0.038091 1.477828 12 1 0 2.765013 -1.796676 0.029973 13 1 0 -0.746882 0.780797 -1.398911 14 1 0 -2.798143 -1.680554 0.315948 15 1 0 -2.278610 -1.006995 -1.299825 16 1 0 2.808460 -0.372900 -1.113036 --------------------------------------------------------------------- Rotational constants (GHZ): 6.2022132 2.0896598 1.7430120 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 218.5939453488 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= 8.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999798 0.016861 0.005746 0.009343 Ang= 2.31 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=4722986. 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) = -231.681638030 A.U. after 13 cycles NFock= 13 Conv=0.51D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003011439 -0.000026734 -0.000743198 2 6 0.016893829 -0.022410015 0.039843612 3 6 0.000411628 0.019536565 -0.040296928 4 6 0.011930891 -0.002451861 0.007988086 5 6 -0.005994958 0.005255515 -0.000776373 6 6 0.000750003 -0.002305656 -0.002862560 7 1 -0.004189093 -0.005603026 0.014282332 8 1 -0.009291643 0.011117440 -0.012095773 9 1 -0.006739267 0.006319318 -0.012766967 10 1 -0.002823712 -0.001299897 -0.001800946 11 1 0.003210631 -0.000778213 -0.001038264 12 1 -0.000579315 0.002522122 -0.001187043 13 1 -0.006255948 -0.009019450 0.011749171 14 1 -0.000852309 0.001069508 -0.000799682 15 1 0.000219679 -0.000689658 0.000380703 16 1 0.000298145 -0.001235956 0.000123830 ------------------------------------------------------------------- Cartesian Forces: Max 0.040296928 RMS 0.011025252 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017694168 RMS 0.004787389 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 DE= -7.61D-02 DEPred=-7.82D-02 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.56D+00 DXNew= 8.4853D-01 4.6701D+00 Trust test= 9.73D-01 RLast= 1.56D+00 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00238 0.01226 0.01295 Eigenvalues --- 0.02616 0.02681 0.02682 0.02683 0.03217 Eigenvalues --- 0.03360 0.05309 0.05899 0.09560 0.10757 Eigenvalues --- 0.13138 0.13332 0.15655 0.15996 0.16000 Eigenvalues --- 0.16000 0.16009 0.16126 0.19986 0.21751 Eigenvalues --- 0.22061 0.22714 0.28162 0.28556 0.33328 Eigenvalues --- 0.37047 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37273 0.39619 Eigenvalues --- 0.52365 0.53956 RFO step: Lambda=-1.15981205D-02 EMin= 2.36685837D-03 Quartic linear search produced a step of 0.20496. Iteration 1 RMS(Cart)= 0.13272144 RMS(Int)= 0.01291474 Iteration 2 RMS(Cart)= 0.02659981 RMS(Int)= 0.00693501 Iteration 3 RMS(Cart)= 0.00056222 RMS(Int)= 0.00693086 Iteration 4 RMS(Cart)= 0.00000296 RMS(Int)= 0.00693086 Iteration 5 RMS(Cart)= 0.00000008 RMS(Int)= 0.00693086 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84053 0.00178 -0.00854 0.01558 0.00705 2.84758 R2 2.48057 0.00371 -0.00580 0.01685 0.01105 2.49162 R3 2.02912 0.00044 0.00121 0.00033 0.00155 2.03067 R4 2.90494 0.00577 -0.01561 0.02938 0.01377 2.91870 R5 2.12445 -0.01769 0.00578 -0.06391 -0.05813 2.06632 R6 2.04765 0.00049 0.00264 -0.00155 0.00109 2.04874 R7 2.86294 -0.00342 -0.01174 -0.00500 -0.01674 2.84620 R8 2.05026 0.00052 0.00265 -0.00167 0.00098 2.05124 R9 2.10492 -0.01485 0.00578 -0.05366 -0.04787 2.05704 R10 2.47646 0.00833 -0.00568 0.02695 0.02128 2.49774 R11 2.03874 -0.00142 0.00191 -0.00631 -0.00440 2.03434 R12 2.02774 0.00064 0.00054 0.00127 0.00181 2.02955 R13 2.03062 -0.00060 0.00121 -0.00292 -0.00171 2.02890 R14 2.02898 -0.00027 0.00058 -0.00159 -0.00101 2.02797 R15 2.03022 0.00022 0.00121 -0.00040 0.00081 2.03103 A1 2.20410 -0.00487 0.01186 -0.03661 -0.02526 2.17884 A2 1.97730 0.00613 -0.01366 0.05225 0.03807 2.01537 A3 2.10064 -0.00122 0.00160 -0.01278 -0.01169 2.08895 A4 1.98835 0.00566 -0.02421 0.03072 -0.00923 1.97911 A5 1.85037 0.00135 0.05278 -0.00010 0.05494 1.90531 A6 2.01036 -0.00756 -0.01548 -0.06907 -0.10766 1.90269 A7 1.87788 -0.00178 0.04105 -0.01132 0.03155 1.90943 A8 1.96325 -0.00374 -0.02293 -0.01858 -0.06323 1.90002 A9 1.74795 0.00699 0.02888 0.08015 0.11580 1.86375 A10 1.97717 0.00755 -0.02612 0.04344 0.00160 1.97877 A11 1.95221 -0.00374 -0.02381 -0.01543 -0.06136 1.89084 A12 1.87937 -0.00197 0.04415 -0.01233 0.03322 1.91259 A13 2.00932 -0.00907 -0.01702 -0.07909 -0.11915 1.89018 A14 1.86470 0.00067 0.05135 -0.00211 0.05127 1.91598 A15 1.76088 0.00711 0.03087 0.07338 0.11133 1.87221 A16 2.15394 0.00384 0.00293 0.01414 0.01707 2.17101 A17 2.05559 -0.00504 -0.00448 -0.02551 -0.02999 2.02560 A18 2.07363 0.00120 0.00154 0.01139 0.01293 2.08656 A19 2.11140 0.00231 0.00270 0.01295 0.01565 2.12704 A20 2.13882 -0.00170 0.00569 -0.01727 -0.01159 2.12723 A21 2.03296 -0.00061 -0.00839 0.00430 -0.00410 2.02886 A22 2.12490 0.00011 0.00377 -0.00291 0.00063 2.12552 A23 2.12521 0.00025 0.00472 -0.00269 0.00179 2.12700 A24 2.03286 -0.00034 -0.00852 0.00642 -0.00234 2.03052 D1 2.06090 -0.00334 -0.05959 -0.04461 -0.09923 1.96168 D2 -2.16059 -0.00147 0.01284 -0.04131 -0.02731 -2.18790 D3 -0.24541 0.00417 0.07232 0.02227 0.08744 -0.15797 D4 -1.13231 -0.00226 -0.06634 0.01999 -0.04070 -1.17301 D5 0.92938 -0.00039 0.00609 0.02329 0.03121 0.96059 D6 2.84456 0.00525 0.06557 0.08687 0.14596 2.99052 D7 3.04848 0.00311 -0.01189 0.11876 0.10639 -3.12832 D8 -0.06999 0.00172 -0.00937 0.07477 0.06491 -0.00508 D9 -0.03816 0.00177 -0.00456 0.04834 0.04426 0.00610 D10 3.12655 0.00038 -0.00205 0.00435 0.00279 3.12934 D11 0.65234 0.01012 0.14109 0.15900 0.29085 0.94319 D12 2.95818 0.00063 0.01120 0.07161 0.08357 3.04175 D13 -1.40569 0.00615 0.06295 0.14414 0.20167 -1.20402 D14 -1.39350 0.00632 0.06208 0.14865 0.20538 -1.18813 D15 0.91234 -0.00318 -0.06782 0.06126 -0.00190 0.91044 D16 2.83165 0.00234 -0.01607 0.13379 0.11620 2.94785 D17 2.98115 0.00082 0.01355 0.06889 0.08319 3.06434 D18 -0.99619 -0.00868 -0.11634 -0.01851 -0.12409 -1.12028 D19 0.92312 -0.00316 -0.06459 0.05402 -0.00599 0.91713 D20 -2.19289 -0.00251 -0.06836 0.01502 -0.04782 -2.24071 D21 0.95509 -0.00258 -0.06773 0.01202 -0.05017 0.90492 D22 1.81270 0.00432 0.06676 0.07135 0.13083 1.94353 D23 -1.32250 0.00425 0.06739 0.06836 0.12848 -1.19402 D24 -0.12635 -0.00016 0.00575 0.02350 0.03098 -0.09537 D25 3.02163 -0.00022 0.00638 0.02050 0.02863 3.05026 D26 -3.13439 -0.00018 0.00104 -0.00759 -0.00656 -3.14095 D27 0.00996 0.00009 0.00171 -0.00084 0.00086 0.01081 D28 0.00075 -0.00013 0.00040 -0.00470 -0.00428 -0.00353 D29 -3.13808 0.00014 0.00107 0.00206 0.00313 -3.13495 Item Value Threshold Converged? Maximum Force 0.017694 0.000450 NO RMS Force 0.004787 0.000300 NO Maximum Displacement 0.452966 0.001800 NO RMS Displacement 0.153865 0.001200 NO Predicted change in Energy=-1.082231D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.629417 -0.496012 0.128995 2 6 0 -0.296130 0.025400 0.599252 3 6 0 -0.232937 1.566694 0.676276 4 6 0 -1.335455 2.169201 1.506879 5 6 0 -2.131491 3.142032 1.098294 6 6 0 -1.835711 -1.109048 -1.019957 7 1 0 0.718345 1.847880 1.117007 8 1 0 -0.072096 -0.396928 1.582656 9 1 0 0.477563 -0.323869 -0.075124 10 1 0 -2.452100 -0.334127 0.801092 11 1 0 -1.457861 1.763256 2.496391 12 1 0 -2.810441 -1.450572 -1.311380 13 1 0 -0.259209 1.983617 -0.328913 14 1 0 -2.905736 3.542465 1.725715 15 1 0 -2.046458 3.570060 0.117332 16 1 0 -1.040807 -1.279373 -1.722990 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.506873 0.000000 3 C 2.550378 1.544511 0.000000 4 C 3.014686 2.549483 1.506142 0.000000 5 C 3.798286 3.651162 2.502858 1.321747 0.000000 6 C 1.318507 2.505817 3.550449 4.169181 4.758797 7 H 3.461500 2.149108 1.085471 2.115028 3.129975 8 H 2.132650 1.093451 2.168688 2.861265 4.123100 9 H 2.123832 1.084146 2.154910 3.464847 4.494056 10 H 1.074582 2.195041 2.924617 2.830491 3.503541 11 H 3.276932 2.822923 2.202702 1.076526 2.075928 12 H 2.093008 3.485795 4.438265 4.818809 5.230632 13 H 2.869792 2.167363 1.088539 2.136089 2.623792 14 H 4.526345 4.522024 3.485520 2.097504 1.073992 15 H 4.087419 3.982525 2.759484 2.097324 1.073650 16 H 2.095225 2.765824 3.809098 4.734082 5.357057 6 7 8 9 10 6 C 0.000000 7 H 4.453453 0.000000 8 H 3.223514 2.425035 0.000000 9 H 2.619246 2.489105 1.748055 0.000000 10 H 2.072838 3.861694 2.505834 3.057904 0.000000 11 H 4.556051 2.577932 2.724270 3.835967 2.874294 12 H 1.073157 5.406402 4.121182 3.689005 2.416070 13 H 3.539417 1.750634 3.058774 2.435514 3.384910 14 H 5.506382 4.046740 4.854771 5.444104 4.011069 15 H 4.819947 3.407255 4.667148 4.644394 3.984312 16 H 1.074774 4.576015 3.555897 2.435959 3.042405 11 12 13 14 15 11 H 0.000000 12 H 5.163069 0.000000 13 H 3.076957 4.389497 0.000000 14 H 2.419890 5.844950 3.695350 0.000000 15 H 3.044817 5.275569 2.431089 1.823737 0.000000 16 H 5.218687 1.824922 3.633380 6.214632 5.283476 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 1.383861 -0.338357 0.404822 2 6 0 0.750354 1.012432 0.193391 3 6 0 -0.664561 0.936780 -0.421268 4 6 0 -1.605220 0.050102 0.351664 5 6 0 -2.322919 -0.922608 -0.182899 6 6 0 2.433490 -0.789374 -0.253452 7 1 0 -1.081388 1.938789 -0.443198 8 1 0 0.703185 1.540467 1.149734 9 1 0 1.384773 1.601960 -0.458792 10 1 0 0.917058 -0.956222 1.149849 11 1 0 -1.680547 0.246982 1.407351 12 1 0 2.837976 -1.766527 -0.071166 13 1 0 -0.596800 0.592341 -1.451650 14 1 0 -2.982584 -1.530814 0.407344 15 1 0 -2.272333 -1.155112 -1.229851 16 1 0 2.920626 -0.205719 -1.013178 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6470252 1.9630545 1.6888179 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 217.6769475613 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= 9.27D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999879 0.013687 0.006841 0.002705 Ang= 1.78 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=4722958. 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) = -231.691023983 A.U. after 12 cycles NFock= 12 Conv=0.48D-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 -0.002466392 -0.000131937 -0.002814444 2 6 0.003353924 -0.007691647 0.002496487 3 6 0.000888445 0.004695863 -0.002983256 4 6 -0.006993840 0.006065744 -0.002584746 5 6 0.002571477 -0.005922170 0.003354193 6 6 0.001010513 0.003015487 0.002293474 7 1 0.002190519 -0.000711896 -0.000218185 8 1 -0.001656879 0.003058883 -0.002869797 9 1 0.001285766 0.000572950 0.000226404 10 1 -0.001050463 0.000251075 -0.000450675 11 1 0.000718663 -0.000052563 0.000679900 12 1 0.000001255 -0.000469339 0.000218965 13 1 -0.001121588 -0.002032021 0.002706512 14 1 0.000844223 0.000136616 0.000221203 15 1 0.000247709 -0.000162647 -0.000539938 16 1 0.000176669 -0.000622398 0.000263904 ------------------------------------------------------------------- Cartesian Forces: Max 0.007691647 RMS 0.002613287 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007522652 RMS 0.001587292 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -9.39D-03 DEPred=-1.08D-02 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 6.23D-01 DXNew= 1.4270D+00 1.8692D+00 Trust test= 8.67D-01 RLast= 6.23D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00247 0.01252 0.01281 Eigenvalues --- 0.02660 0.02682 0.02682 0.02772 0.03854 Eigenvalues --- 0.04138 0.05287 0.05462 0.09339 0.10290 Eigenvalues --- 0.12862 0.12936 0.15523 0.15958 0.16000 Eigenvalues --- 0.16000 0.16007 0.16015 0.19897 0.21879 Eigenvalues --- 0.21980 0.23291 0.28254 0.28615 0.32098 Eigenvalues --- 0.37071 0.37106 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37252 0.38700 Eigenvalues --- 0.52978 0.54253 RFO step: Lambda=-2.16182249D-03 EMin= 2.36279611D-03 Quartic linear search produced a step of 0.06940. Iteration 1 RMS(Cart)= 0.14175326 RMS(Int)= 0.00870610 Iteration 2 RMS(Cart)= 0.01143668 RMS(Int)= 0.00017023 Iteration 3 RMS(Cart)= 0.00006234 RMS(Int)= 0.00016775 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00016775 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.84758 0.00151 0.00049 0.00352 0.00401 2.85159 R2 2.49162 -0.00350 0.00077 -0.01044 -0.00967 2.48195 R3 2.03067 0.00056 0.00011 0.00154 0.00165 2.03232 R4 2.91870 0.00202 0.00096 0.01166 0.01261 2.93132 R5 2.06632 -0.00410 -0.00403 -0.00409 -0.00813 2.05819 R6 2.04874 0.00059 0.00008 0.00236 0.00244 2.05118 R7 2.84620 0.00256 -0.00116 0.01104 0.00988 2.85607 R8 2.05124 0.00165 0.00007 0.00548 0.00555 2.05679 R9 2.05704 -0.00325 -0.00332 -0.00345 -0.00677 2.05027 R10 2.49774 -0.00752 0.00148 -0.01898 -0.01750 2.48024 R11 2.03434 0.00056 -0.00031 0.00221 0.00191 2.03625 R12 2.02955 -0.00043 0.00013 -0.00109 -0.00097 2.02858 R13 2.02890 0.00045 -0.00012 0.00148 0.00136 2.03027 R14 2.02797 0.00009 -0.00007 0.00055 0.00048 2.02845 R15 2.03103 0.00006 0.00006 0.00024 0.00030 2.03133 A1 2.17884 -0.00170 -0.00175 -0.00365 -0.00545 2.17339 A2 2.01537 0.00169 0.00264 0.00451 0.00711 2.02249 A3 2.08895 0.00002 -0.00081 -0.00088 -0.00173 2.08722 A4 1.97911 -0.00383 -0.00064 -0.02137 -0.02242 1.95669 A5 1.90531 0.00221 0.00381 0.01078 0.01455 1.91985 A6 1.90269 0.00139 -0.00747 0.01247 0.00443 1.90713 A7 1.90943 -0.00045 0.00219 -0.00565 -0.00340 1.90603 A8 1.90002 0.00091 -0.00439 0.00293 -0.00200 1.89802 A9 1.86375 -0.00002 0.00804 0.00221 0.01041 1.87417 A10 1.97877 -0.00206 0.00011 -0.01283 -0.01308 1.96569 A11 1.89084 0.00011 -0.00426 -0.00190 -0.00662 1.88422 A12 1.91259 -0.00040 0.00231 -0.00453 -0.00224 1.91035 A13 1.89018 0.00113 -0.00827 0.01366 0.00495 1.89513 A14 1.91598 0.00119 0.00356 0.00623 0.00976 1.92574 A15 1.87221 0.00015 0.00773 0.00013 0.00804 1.88026 A16 2.17101 0.00192 0.00118 0.01111 0.01225 2.18326 A17 2.02560 -0.00143 -0.00208 -0.00711 -0.00923 2.01637 A18 2.08656 -0.00048 0.00090 -0.00406 -0.00320 2.08336 A19 2.12704 -0.00013 0.00109 -0.00137 -0.00033 2.12672 A20 2.12723 -0.00034 -0.00080 -0.00059 -0.00144 2.12579 A21 2.02886 0.00047 -0.00028 0.00212 0.00179 2.03065 A22 2.12552 -0.00003 0.00004 0.00068 0.00051 2.12604 A23 2.12700 0.00002 0.00012 0.00063 0.00054 2.12755 A24 2.03052 0.00002 -0.00016 -0.00071 -0.00108 2.02944 D1 1.96168 0.00063 -0.00689 0.07059 0.06386 2.02554 D2 -2.18790 -0.00096 -0.00190 0.05658 0.05465 -2.13325 D3 -0.15797 0.00103 0.00607 0.07219 0.07805 -0.07992 D4 -1.17301 0.00078 -0.00282 0.07381 0.07119 -1.10182 D5 0.96059 -0.00081 0.00217 0.05980 0.06198 1.02258 D6 2.99052 0.00118 0.01013 0.07540 0.08538 3.07591 D7 -3.12832 -0.00037 0.00738 -0.02130 -0.01396 3.14091 D8 -0.00508 0.00067 0.00451 0.01999 0.02445 0.01937 D9 0.00610 -0.00051 0.00307 -0.02462 -0.02151 -0.01541 D10 3.12934 0.00053 0.00019 0.01667 0.01690 -3.13695 D11 0.94319 0.00065 0.02019 0.15417 0.17422 1.11741 D12 3.04175 0.00084 0.00580 0.16193 0.16776 -3.07367 D13 -1.20402 0.00086 0.01400 0.15853 0.17241 -1.03161 D14 -1.18813 0.00078 0.01425 0.15912 0.17325 -1.01488 D15 0.91044 0.00097 -0.00013 0.16687 0.16679 1.07723 D16 2.94785 0.00098 0.00806 0.16347 0.17143 3.11929 D17 3.06434 0.00053 0.00577 0.15796 0.16380 -3.05505 D18 -1.12028 0.00072 -0.00861 0.16572 0.15734 -0.96294 D19 0.91713 0.00074 -0.00042 0.16231 0.16199 1.07912 D20 -2.24071 0.00057 -0.00332 0.09194 0.08876 -2.15195 D21 0.90492 0.00081 -0.00348 0.10940 0.10604 1.01096 D22 1.94353 0.00096 0.00908 0.09300 0.10191 2.04544 D23 -1.19402 0.00120 0.00892 0.11047 0.11920 -1.07483 D24 -0.09537 -0.00052 0.00215 0.08162 0.08382 -0.01155 D25 3.05026 -0.00028 0.00199 0.09908 0.10111 -3.13182 D26 -3.14095 0.00074 -0.00046 0.03152 0.03107 -3.10988 D27 0.01081 0.00024 0.00006 0.01315 0.01322 0.02404 D28 -0.00353 0.00049 -0.00030 0.01348 0.01317 0.00964 D29 -3.13495 0.00000 0.00022 -0.00489 -0.00468 -3.13963 Item Value Threshold Converged? Maximum Force 0.007523 0.000450 NO RMS Force 0.001587 0.000300 NO Maximum Displacement 0.411660 0.001800 NO RMS Displacement 0.142955 0.001200 NO Predicted change in Energy=-1.516835D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.661176 -0.447864 0.045444 2 6 0 -0.348274 0.025410 0.619348 3 6 0 -0.244393 1.572966 0.640638 4 6 0 -1.270463 2.212172 1.547740 5 6 0 -2.149758 3.112743 1.175680 6 6 0 -1.781602 -1.146774 -1.060006 7 1 0 0.748525 1.837745 0.999291 8 1 0 -0.225389 -0.355928 1.632130 9 1 0 0.467177 -0.370810 0.022506 10 1 0 -2.542050 -0.167271 0.594926 11 1 0 -1.240019 1.897306 2.577797 12 1 0 -2.739188 -1.461726 -1.428847 13 1 0 -0.343720 1.955741 -0.369682 14 1 0 -2.837692 3.554169 1.871560 15 1 0 -2.215570 3.453488 0.158904 16 1 0 -0.926350 -1.450691 -1.635902 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508995 0.000000 3 C 2.538756 1.551185 0.000000 4 C 3.079828 2.548386 1.511370 0.000000 5 C 3.767501 3.617524 2.507508 1.312485 0.000000 6 C 1.313391 2.499734 3.556991 4.283003 4.824657 7 H 3.455501 2.152181 1.088405 2.125395 3.171242 8 H 2.141847 1.089149 2.168882 2.773885 3.992896 9 H 2.129871 1.085436 2.160251 3.466631 4.507028 10 H 1.075455 2.202357 2.882663 2.861213 3.354052 11 H 3.477069 2.852145 2.202057 1.077537 2.066602 12 H 2.088914 3.481831 4.440284 4.951237 5.296863 13 H 2.772243 2.168958 1.084956 2.145022 2.643591 14 H 4.553587 4.496374 3.487912 2.088545 1.073480 15 H 3.942179 3.930716 2.766581 2.088770 1.074371 16 H 2.091065 2.756664 3.845803 4.865239 5.497877 6 7 8 9 10 6 C 0.000000 7 H 4.421492 0.000000 8 H 3.208556 2.482175 0.000000 9 H 2.613610 2.431251 1.752358 0.000000 10 H 2.067972 3.874466 2.545251 3.069942 0.000000 11 H 4.774237 2.539594 2.645907 3.819474 3.144764 12 H 1.073410 5.380195 4.112366 3.684739 2.410422 13 H 3.488502 1.755281 3.060240 2.494836 3.204732 14 H 5.639882 4.070371 4.708536 5.454046 3.945417 15 H 4.778753 3.478899 4.543443 4.673435 3.661503 16 H 1.074932 4.534673 3.517085 2.420408 3.038790 11 12 13 14 15 11 H 0.000000 12 H 5.439100 0.000000 13 H 3.081299 4.305714 0.000000 14 H 2.407597 6.005131 3.714570 0.000000 15 H 3.037178 5.191769 2.454887 1.824928 0.000000 16 H 5.390986 1.824657 3.680563 6.403447 5.379069 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 1.373042 -0.381815 0.363292 2 6 0 0.726704 0.976479 0.243505 3 6 0 -0.649393 0.907450 -0.469074 4 6 0 -1.667449 0.105827 0.308872 5 6 0 -2.317594 -0.937428 -0.151070 6 6 0 2.501856 -0.722683 -0.215141 7 1 0 -1.020737 1.924411 -0.580970 8 1 0 0.596874 1.415674 1.231684 9 1 0 1.379197 1.635157 -0.320912 10 1 0 0.842922 -1.102994 0.959512 11 1 0 -1.866892 0.454049 1.308896 12 1 0 2.923388 -1.703075 -0.099590 13 1 0 -0.521274 0.491263 -1.462806 14 1 0 -3.052322 -1.452168 0.438485 15 1 0 -2.148282 -1.318670 -1.141152 16 1 0 3.064129 -0.030620 -0.815453 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9418841 1.9231880 1.6632382 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 217.5381398978 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= 9.49D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999958 0.002878 0.008015 -0.003448 Ang= 1.05 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=4722915. 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) = -231.692340749 A.U. after 13 cycles NFock= 13 Conv=0.24D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000620576 0.002252430 0.003682721 2 6 0.000665045 -0.001398604 -0.001432191 3 6 0.000507869 0.000674641 0.001704006 4 6 0.004269306 -0.003012676 0.001651790 5 6 -0.003360758 0.003330243 -0.001999225 6 6 0.000300594 -0.003404607 -0.002468612 7 1 -0.000607563 0.000196321 -0.000575353 8 1 -0.000911007 0.001292897 -0.001180717 9 1 -0.000022128 0.000012502 0.000809263 10 1 0.000390791 0.000644443 0.000121423 11 1 0.000740577 -0.000493352 -0.000186041 12 1 -0.000038946 0.000549000 -0.000453383 13 1 -0.000651167 -0.000715702 0.000927228 14 1 -0.000530194 -0.000501612 -0.000211836 15 1 0.000004471 0.000297182 -0.000030610 16 1 -0.000136315 0.000276893 -0.000358464 ------------------------------------------------------------------- Cartesian Forces: Max 0.004269306 RMS 0.001521861 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005383998 RMS 0.000995628 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= -1.32D-03 DEPred=-1.52D-03 R= 8.68D-01 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 2.4000D+00 1.7720D+00 Trust test= 8.68D-01 RLast= 5.91D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00225 0.00237 0.00286 0.01270 0.01303 Eigenvalues --- 0.02680 0.02682 0.02731 0.02943 0.03974 Eigenvalues --- 0.04291 0.05324 0.05405 0.09163 0.09998 Eigenvalues --- 0.12636 0.12773 0.15555 0.15833 0.16000 Eigenvalues --- 0.16002 0.16007 0.16065 0.19742 0.21325 Eigenvalues --- 0.22001 0.22862 0.28035 0.28706 0.31597 Eigenvalues --- 0.36951 0.37168 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37262 0.38109 Eigenvalues --- 0.53803 0.61197 RFO step: Lambda=-5.84263019D-04 EMin= 2.24711748D-03 Quartic linear search produced a step of 0.16969. Iteration 1 RMS(Cart)= 0.08199899 RMS(Int)= 0.00323643 Iteration 2 RMS(Cart)= 0.00431981 RMS(Int)= 0.00006750 Iteration 3 RMS(Cart)= 0.00001156 RMS(Int)= 0.00006717 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006717 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85159 -0.00021 0.00068 -0.00044 0.00025 2.85183 R2 2.48195 0.00412 -0.00164 0.00801 0.00637 2.48832 R3 2.03232 -0.00009 0.00028 -0.00047 -0.00019 2.03213 R4 2.93132 -0.00018 0.00214 0.00352 0.00566 2.93698 R5 2.05819 -0.00165 -0.00138 -0.00248 -0.00386 2.05433 R6 2.05118 -0.00047 0.00041 -0.00152 -0.00111 2.05007 R7 2.85607 -0.00139 0.00168 -0.00280 -0.00112 2.85495 R8 2.05679 -0.00070 0.00094 -0.00213 -0.00119 2.05560 R9 2.05027 -0.00106 -0.00115 -0.00145 -0.00260 2.04767 R10 2.48024 0.00538 -0.00297 0.01020 0.00723 2.48747 R11 2.03625 -0.00001 0.00032 -0.00002 0.00030 2.03655 R12 2.02858 0.00000 -0.00016 -0.00007 -0.00024 2.02835 R13 2.03027 0.00012 0.00023 0.00030 0.00054 2.03080 R14 2.02845 0.00003 0.00008 0.00013 0.00022 2.02867 R15 2.03133 0.00001 0.00005 -0.00014 -0.00009 2.03124 A1 2.17339 -0.00024 -0.00092 -0.00077 -0.00172 2.17167 A2 2.02249 -0.00050 0.00121 -0.00444 -0.00326 2.01923 A3 2.08722 0.00074 -0.00029 0.00507 0.00475 2.09197 A4 1.95669 -0.00091 -0.00381 -0.00126 -0.00512 1.95157 A5 1.91985 0.00032 0.00247 -0.00656 -0.00418 1.91567 A6 1.90713 0.00046 0.00075 0.00711 0.00783 1.91496 A7 1.90603 -0.00060 -0.00058 -0.00782 -0.00843 1.89759 A8 1.89802 0.00074 -0.00034 0.01014 0.00980 1.90782 A9 1.87417 0.00003 0.00177 -0.00143 0.00036 1.87453 A10 1.96569 -0.00132 -0.00222 -0.00349 -0.00573 1.95996 A11 1.88422 0.00103 -0.00112 0.01044 0.00932 1.89355 A12 1.91035 -0.00025 -0.00038 -0.00436 -0.00476 1.90559 A13 1.89513 0.00024 0.00084 0.00276 0.00359 1.89872 A14 1.92574 0.00044 0.00166 -0.00335 -0.00175 1.92399 A15 1.88026 -0.00008 0.00137 -0.00155 -0.00018 1.88008 A16 2.18326 -0.00022 0.00208 -0.00037 0.00148 2.18474 A17 2.01637 -0.00080 -0.00157 -0.00461 -0.00641 2.00996 A18 2.08336 0.00104 -0.00054 0.00575 0.00498 2.08834 A19 2.12672 0.00000 -0.00006 -0.00069 -0.00079 2.12593 A20 2.12579 0.00017 -0.00024 0.00130 0.00101 2.12680 A21 2.03065 -0.00017 0.00030 -0.00049 -0.00023 2.03043 A22 2.12604 0.00000 0.00009 0.00000 -0.00008 2.12596 A23 2.12755 0.00021 0.00009 0.00109 0.00102 2.12857 A24 2.02944 -0.00019 -0.00018 -0.00048 -0.00083 2.02861 D1 2.02554 0.00067 0.01084 0.06897 0.07981 2.10536 D2 -2.13325 -0.00049 0.00927 0.05353 0.06281 -2.07044 D3 -0.07992 0.00001 0.01325 0.05219 0.06545 -0.01447 D4 -1.10182 0.00088 0.01208 0.08068 0.09275 -1.00907 D5 1.02258 -0.00027 0.01052 0.06525 0.07575 1.09833 D6 3.07591 0.00022 0.01449 0.06390 0.07838 -3.12890 D7 3.14091 0.00073 -0.00237 0.02618 0.02382 -3.11845 D8 0.01937 -0.00026 0.00415 -0.01178 -0.00762 0.01176 D9 -0.01541 0.00049 -0.00365 0.01398 0.01032 -0.00509 D10 -3.13695 -0.00049 0.00287 -0.02398 -0.02112 3.12512 D11 1.11741 -0.00039 0.02956 0.03683 0.06641 1.18382 D12 -3.07367 -0.00021 0.02847 0.04508 0.07357 -3.00010 D13 -1.03161 0.00014 0.02926 0.04673 0.07599 -0.95562 D14 -1.01488 0.00023 0.02940 0.05145 0.08083 -0.93405 D15 1.07723 0.00041 0.02830 0.05971 0.08798 1.16521 D16 3.11929 0.00076 0.02909 0.06136 0.09040 -3.07350 D17 -3.05505 0.00011 0.02780 0.05181 0.07963 -2.97541 D18 -0.96294 0.00029 0.02670 0.06007 0.08679 -0.87615 D19 1.07912 0.00064 0.02749 0.06172 0.08921 1.16833 D20 -2.15195 0.00098 0.01506 0.08867 0.10368 -2.04827 D21 1.01096 0.00046 0.01799 0.04590 0.06393 1.07490 D22 2.04544 0.00035 0.01729 0.07596 0.09321 2.13865 D23 -1.07483 -0.00017 0.02023 0.03318 0.05346 -1.02137 D24 -0.01155 0.00004 0.01422 0.07812 0.09229 0.08074 D25 -3.13182 -0.00048 0.01716 0.03534 0.05254 -3.07928 D26 -3.10988 -0.00091 0.00527 -0.04890 -0.04369 3.12961 D27 0.02404 -0.00044 0.00224 -0.03002 -0.02785 -0.00381 D28 0.00964 -0.00040 0.00223 -0.00472 -0.00242 0.00721 D29 -3.13963 0.00007 -0.00079 0.01415 0.01342 -3.12621 Item Value Threshold Converged? Maximum Force 0.005384 0.000450 NO RMS Force 0.000996 0.000300 NO Maximum Displacement 0.276702 0.001800 NO RMS Displacement 0.082771 0.001200 NO Predicted change in Energy=-3.532730D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673284 -0.403497 -0.002386 2 6 0 -0.369716 0.035616 0.618378 3 6 0 -0.230107 1.583430 0.634491 4 6 0 -1.217441 2.238298 1.571912 5 6 0 -2.166109 3.075880 1.209745 6 6 0 -1.769175 -1.177426 -1.063377 7 1 0 0.778132 1.835581 0.955631 8 1 0 -0.307146 -0.331070 1.639859 9 1 0 0.460752 -0.393775 0.068061 10 1 0 -2.563762 -0.020847 0.463467 11 1 0 -1.117511 1.961866 2.608749 12 1 0 -2.719790 -1.447258 -1.482872 13 1 0 -0.360329 1.963158 -0.371987 14 1 0 -2.846649 3.502109 1.921984 15 1 0 -2.306557 3.364767 0.184220 16 1 0 -0.901249 -1.566156 -1.564348 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.509124 0.000000 3 C 2.536977 1.554181 0.000000 4 C 3.108904 2.545520 1.510775 0.000000 5 C 3.717284 3.580495 2.511260 1.316313 0.000000 6 C 1.316763 2.501651 3.588010 4.349291 4.838931 7 H 3.455533 2.161288 1.087776 2.127040 3.204914 8 H 2.137415 1.087105 2.163796 2.726703 3.904875 9 H 2.135220 1.084851 2.169670 3.464926 4.499149 10 H 1.075356 2.200232 2.837058 2.853939 3.210105 11 H 3.566770 2.869009 2.197361 1.077697 2.073113 12 H 2.091997 3.483822 4.457221 5.017179 5.292969 13 H 2.731577 2.167101 1.083582 2.142216 2.645916 14 H 4.509295 4.455464 3.490739 2.091431 1.073354 15 H 3.825660 3.875963 2.772643 2.093035 1.074655 16 H 2.094646 2.759075 3.899387 4.940646 5.553734 6 7 8 9 10 6 C 0.000000 7 H 4.432085 0.000000 8 H 3.187685 2.518010 0.000000 9 H 2.620465 2.420442 1.750471 0.000000 10 H 2.073715 3.854452 2.563679 3.072963 0.000000 11 H 4.874868 2.518375 2.617823 3.807237 3.259606 12 H 1.073524 5.381337 4.100997 3.692027 2.418104 13 H 3.510860 1.753551 3.051858 2.534354 3.080483 14 H 5.654324 4.104898 4.606727 5.436344 3.823417 15 H 4.740970 3.528285 4.446992 4.668847 3.406834 16 H 1.074885 4.554386 3.485016 2.427815 3.043675 11 12 13 14 15 11 H 0.000000 12 H 5.561546 0.000000 13 H 3.075405 4.293257 0.000000 14 H 2.415349 6.008774 3.716512 0.000000 15 H 3.043074 5.109358 2.462048 1.824934 0.000000 16 H 5.468862 1.824244 3.764356 6.451852 5.417230 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 1.358339 -0.402881 0.321402 2 6 0 0.706988 0.957144 0.261984 3 6 0 -0.656908 0.912356 -0.481829 4 6 0 -1.702967 0.137844 0.285200 5 6 0 -2.288082 -0.964796 -0.132538 6 6 0 2.542436 -0.683820 -0.181442 7 1 0 -1.007946 1.932554 -0.620481 8 1 0 0.542810 1.330362 1.269730 9 1 0 1.366474 1.657235 -0.239865 10 1 0 0.778822 -1.177225 0.791446 11 1 0 -1.952870 0.540230 1.253222 12 1 0 2.957323 -1.672778 -0.133642 13 1 0 -0.512943 0.476810 -1.463523 14 1 0 -3.018569 -1.478198 0.463193 15 1 0 -2.055475 -1.404443 -1.085159 16 1 0 3.143530 0.060372 -0.671588 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0277130 1.9186436 1.6523857 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 217.4438533574 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= 9.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999983 -0.001866 0.003710 -0.004180 Ang= -0.68 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=4722955. 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) = -231.692620861 A.U. after 11 cycles NFock= 11 Conv=0.53D-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 0.000176306 0.000464794 -0.001028027 2 6 -0.000366502 0.000106553 0.000613901 3 6 0.000893574 0.001231065 0.000197424 4 6 -0.000378296 -0.002554679 -0.000028249 5 6 -0.000479848 -0.000443362 -0.000484859 6 6 0.000035214 0.000933144 -0.000156609 7 1 -0.000435726 -0.000555134 -0.000284769 8 1 -0.000115574 0.000207286 0.000163937 9 1 -0.000300160 0.000346258 0.000027691 10 1 0.000295815 -0.000250436 0.000334745 11 1 0.000302667 0.000646068 -0.000139830 12 1 -0.000022103 -0.000351438 0.000358820 13 1 -0.000159366 -0.000072387 -0.000109108 14 1 0.000179058 0.000299241 0.000111143 15 1 0.000410602 0.000245584 0.000155245 16 1 -0.000035660 -0.000252556 0.000268546 ------------------------------------------------------------------- Cartesian Forces: Max 0.002554679 RMS 0.000556993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001790551 RMS 0.000416093 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= -2.80D-04 DEPred=-3.53D-04 R= 7.93D-01 TightC=F SS= 1.41D+00 RLast= 3.71D-01 DXNew= 2.9802D+00 1.1119D+00 Trust test= 7.93D-01 RLast= 3.71D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00226 0.00240 0.00298 0.01280 0.01443 Eigenvalues --- 0.02668 0.02682 0.02730 0.03251 0.04018 Eigenvalues --- 0.04393 0.05301 0.05351 0.09143 0.09962 Eigenvalues --- 0.12663 0.12846 0.15469 0.15859 0.15980 Eigenvalues --- 0.16002 0.16007 0.16029 0.19808 0.21404 Eigenvalues --- 0.22067 0.22654 0.28116 0.28653 0.32083 Eigenvalues --- 0.36783 0.37129 0.37228 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37255 0.37650 Eigenvalues --- 0.53909 0.59296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 RFO step: Lambda=-2.97087363D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.88698 0.11302 Iteration 1 RMS(Cart)= 0.01050240 RMS(Int)= 0.00008338 Iteration 2 RMS(Cart)= 0.00015209 RMS(Int)= 0.00001799 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001799 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85183 -0.00045 -0.00003 -0.00164 -0.00167 2.85016 R2 2.48832 -0.00057 -0.00072 0.00082 0.00010 2.48842 R3 2.03213 -0.00019 0.00002 -0.00056 -0.00053 2.03159 R4 2.93698 -0.00117 -0.00064 -0.00099 -0.00163 2.93535 R5 2.05433 0.00008 0.00044 -0.00042 0.00002 2.05435 R6 2.05007 -0.00038 0.00012 -0.00118 -0.00105 2.04902 R7 2.85495 -0.00105 0.00013 -0.00378 -0.00365 2.85130 R8 2.05560 -0.00062 0.00013 -0.00185 -0.00172 2.05388 R9 2.04767 0.00010 0.00029 -0.00021 0.00009 2.04776 R10 2.48747 0.00005 -0.00082 0.00245 0.00163 2.48910 R11 2.03655 -0.00027 -0.00003 -0.00063 -0.00066 2.03589 R12 2.02835 0.00008 0.00003 0.00021 0.00024 2.02859 R13 2.03080 -0.00014 -0.00006 -0.00023 -0.00029 2.03051 R14 2.02867 -0.00003 -0.00002 0.00000 -0.00003 2.02864 R15 2.03124 -0.00006 0.00001 -0.00017 -0.00016 2.03108 A1 2.17167 0.00035 0.00019 0.00144 0.00159 2.17326 A2 2.01923 -0.00044 0.00037 -0.00325 -0.00293 2.01630 A3 2.09197 0.00010 -0.00054 0.00221 0.00163 2.09360 A4 1.95157 -0.00038 0.00058 -0.00267 -0.00209 1.94948 A5 1.91567 0.00015 0.00047 -0.00123 -0.00075 1.91492 A6 1.91496 0.00018 -0.00089 0.00119 0.00031 1.91527 A7 1.89759 -0.00003 0.00095 -0.00125 -0.00030 1.89730 A8 1.90782 -0.00001 -0.00111 0.00158 0.00047 1.90829 A9 1.87453 0.00011 -0.00004 0.00258 0.00253 1.87706 A10 1.95996 -0.00179 0.00065 -0.00908 -0.00843 1.95153 A11 1.89355 0.00017 -0.00105 0.00175 0.00070 1.89424 A12 1.90559 0.00046 0.00054 0.00054 0.00107 1.90667 A13 1.89872 0.00088 -0.00041 0.00433 0.00392 1.90265 A14 1.92399 0.00047 0.00020 0.00041 0.00060 1.92459 A15 1.88008 -0.00013 0.00002 0.00254 0.00255 1.88263 A16 2.18474 -0.00062 -0.00017 -0.00164 -0.00185 2.18289 A17 2.00996 0.00043 0.00072 0.00000 0.00068 2.01064 A18 2.08834 0.00019 -0.00056 0.00190 0.00130 2.08965 A19 2.12593 0.00007 0.00009 0.00042 0.00046 2.12639 A20 2.12680 -0.00017 -0.00011 -0.00057 -0.00073 2.12607 A21 2.03043 0.00010 0.00003 0.00027 0.00024 2.03067 A22 2.12596 -0.00007 0.00001 -0.00032 -0.00034 2.12562 A23 2.12857 0.00000 -0.00012 0.00032 0.00018 2.12875 A24 2.02861 0.00008 0.00009 0.00012 0.00019 2.02880 D1 2.10536 0.00016 -0.00902 0.02453 0.01550 2.12085 D2 -2.07044 -0.00002 -0.00710 0.02036 0.01325 -2.05719 D3 -0.01447 0.00030 -0.00740 0.02348 0.01607 0.00160 D4 -1.00907 -0.00016 -0.01048 0.00737 -0.00310 -1.01217 D5 1.09833 -0.00034 -0.00856 0.00321 -0.00535 1.09298 D6 -3.12890 -0.00001 -0.00886 0.00632 -0.00252 -3.13142 D7 -3.11845 -0.00059 -0.00269 -0.01627 -0.01898 -3.13743 D8 0.01176 0.00015 0.00086 -0.00300 -0.00215 0.00960 D9 -0.00509 -0.00027 -0.00117 0.00148 0.00033 -0.00476 D10 3.12512 0.00047 0.00239 0.01474 0.01715 -3.14092 D11 1.18382 -0.00016 -0.00751 0.00869 0.00118 1.18500 D12 -3.00010 -0.00007 -0.00832 0.00958 0.00127 -2.99883 D13 -0.95562 0.00012 -0.00859 0.01390 0.00531 -0.95031 D14 -0.93405 -0.00008 -0.00914 0.01278 0.00365 -0.93040 D15 1.16521 0.00001 -0.00994 0.01368 0.00374 1.16895 D16 -3.07350 0.00020 -0.01022 0.01800 0.00779 -3.06571 D17 -2.97541 -0.00019 -0.00900 0.00952 0.00052 -2.97490 D18 -0.87615 -0.00010 -0.00981 0.01042 0.00061 -0.87554 D19 1.16833 0.00009 -0.01008 0.01474 0.00465 1.17298 D20 -2.04827 -0.00018 -0.01172 0.02159 0.00988 -2.03839 D21 1.07490 0.00022 -0.00723 0.03786 0.03063 1.10552 D22 2.13865 0.00015 -0.01053 0.02223 0.01170 2.15036 D23 -1.02137 0.00055 -0.00604 0.03850 0.03245 -0.98891 D24 0.08074 -0.00049 -0.01043 0.01631 0.00589 0.08663 D25 -3.07928 -0.00009 -0.00594 0.03258 0.02664 -3.05264 D26 3.12961 0.00052 0.00494 0.01090 0.01585 -3.13772 D27 -0.00381 -0.00019 0.00315 -0.00721 -0.00405 -0.00786 D28 0.00721 0.00010 0.00027 -0.00602 -0.00576 0.00145 D29 -3.12621 -0.00061 -0.00152 -0.02413 -0.02566 3.13132 Item Value Threshold Converged? Maximum Force 0.001791 0.000450 NO RMS Force 0.000416 0.000300 NO Maximum Displacement 0.031354 0.001800 NO RMS Displacement 0.010508 0.001200 NO Predicted change in Energy=-5.291349D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.673112 -0.389876 -0.011543 2 6 0 -0.370794 0.039790 0.616265 3 6 0 -0.225290 1.586156 0.635715 4 6 0 -1.216810 2.230876 1.572641 5 6 0 -2.172535 3.061030 1.208793 6 6 0 -1.770796 -1.173890 -1.065006 7 1 0 0.781796 1.834310 0.960486 8 1 0 -0.316994 -0.328359 1.637731 9 1 0 0.459617 -0.392115 0.068937 10 1 0 -2.561681 -0.004255 0.454851 11 1 0 -1.102369 1.970401 2.611744 12 1 0 -2.722343 -1.449396 -1.478626 13 1 0 -0.354437 1.969711 -0.369499 14 1 0 -2.848857 3.493216 1.921652 15 1 0 -2.311091 3.350892 0.183447 16 1 0 -0.904246 -1.577814 -1.556061 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508241 0.000000 3 C 2.533739 1.553318 0.000000 4 C 3.096158 2.535992 1.508842 0.000000 5 C 3.694239 3.567248 2.509071 1.317177 0.000000 6 C 1.316816 2.501939 3.591503 4.342409 4.823495 7 H 3.452307 2.160383 1.086867 2.127540 3.208516 8 H 2.136105 1.087116 2.162825 2.713593 3.887799 9 H 2.134248 1.084293 2.168846 3.457111 4.489066 10 H 1.075073 2.197267 2.832109 2.837947 3.180541 11 H 3.574674 2.871306 2.195815 1.077348 2.074368 12 H 2.091841 3.483680 4.463215 5.012111 5.279058 13 H 2.726663 2.167162 1.083627 2.140981 2.643382 14 H 4.494221 4.446458 3.489071 2.092580 1.073482 15 H 3.799788 3.862057 2.769369 2.093263 1.074501 16 H 2.094728 2.760474 3.908397 4.938886 5.547239 6 7 8 9 10 6 C 0.000000 7 H 4.434818 0.000000 8 H 3.183277 2.518559 0.000000 9 H 2.621401 2.419841 1.751657 0.000000 10 H 2.074490 3.849004 2.557903 3.070441 0.000000 11 H 4.883836 2.509035 2.617215 3.806199 3.268187 12 H 1.073511 5.386185 4.093178 3.692921 2.419210 13 H 3.517390 1.754485 3.051474 2.536362 3.073764 14 H 5.644840 4.105783 4.592971 5.429029 3.803456 15 H 4.724850 3.531255 4.430378 4.658330 3.375422 16 H 1.074802 4.562712 3.479412 2.430355 3.044166 11 12 13 14 15 11 H 0.000000 12 H 5.572293 0.000000 13 H 3.073632 4.304351 0.000000 14 H 2.417730 6.000609 3.713835 0.000000 15 H 3.043582 5.096507 2.458029 1.825049 0.000000 16 H 5.477197 1.824271 3.780894 6.449135 5.412694 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 1.350309 -0.404199 0.310834 2 6 0 0.701527 0.956537 0.263217 3 6 0 -0.660719 0.917464 -0.482141 4 6 0 -1.698151 0.136620 0.286378 5 6 0 -2.273126 -0.972557 -0.130858 6 6 0 2.541289 -0.680560 -0.178240 7 1 0 -1.011528 1.937625 -0.614375 8 1 0 0.535379 1.319229 1.274489 9 1 0 1.361707 1.659833 -0.231989 10 1 0 0.768252 -1.178898 0.776489 11 1 0 -1.965829 0.549232 1.244907 12 1 0 2.959980 -1.667544 -0.123584 13 1 0 -0.517581 0.485034 -1.465382 14 1 0 -3.009523 -1.484958 0.458656 15 1 0 -2.038368 -1.408150 -1.084639 16 1 0 3.150738 0.068764 -0.649712 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0164841 1.9301611 1.6586161 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 217.6580287474 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= 9.84D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000886 0.000377 -0.000962 Ang= -0.16 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=4722969. 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) = -231.692649595 A.U. after 10 cycles NFock= 10 Conv=0.54D-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 -0.000103757 -0.001096477 -0.000169303 2 6 0.000070216 0.000297275 -0.000377263 3 6 0.000072542 0.000016073 0.000028727 4 6 -0.000230615 0.001118420 0.000046695 5 6 0.000948934 -0.000113595 0.000425488 6 6 -0.000050498 0.000253676 0.000593086 7 1 -0.000084906 -0.000118998 -0.000069150 8 1 0.000008631 0.000099873 0.000045674 9 1 0.000057473 -0.000030467 0.000009500 10 1 -0.000020930 0.000172656 -0.000235966 11 1 -0.000480660 -0.000192732 -0.000077922 12 1 -0.000003764 0.000133940 -0.000030251 13 1 0.000018757 -0.000166885 -0.000063251 14 1 -0.000110718 -0.000197949 -0.000012926 15 1 -0.000121653 -0.000336573 -0.000042991 16 1 0.000030948 0.000161763 -0.000070146 ------------------------------------------------------------------- Cartesian Forces: Max 0.001118420 RMS 0.000321792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001030493 RMS 0.000205758 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= -2.87D-05 DEPred=-5.29D-05 R= 5.43D-01 TightC=F SS= 1.41D+00 RLast= 7.48D-02 DXNew= 2.9802D+00 2.2453D-01 Trust test= 5.43D-01 RLast= 7.48D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00239 0.00243 0.00300 0.01286 0.01609 Eigenvalues --- 0.02660 0.02715 0.02810 0.03727 0.04068 Eigenvalues --- 0.04634 0.05217 0.05352 0.09044 0.09845 Eigenvalues --- 0.12644 0.12831 0.15571 0.15854 0.15936 Eigenvalues --- 0.16002 0.16007 0.16127 0.19881 0.21270 Eigenvalues --- 0.21636 0.22597 0.28168 0.28689 0.31925 Eigenvalues --- 0.35994 0.37026 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37232 0.37235 0.37251 0.37494 Eigenvalues --- 0.53866 0.62272 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 RFO step: Lambda=-6.54137184D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.66809 0.29906 0.03286 Iteration 1 RMS(Cart)= 0.00583705 RMS(Int)= 0.00002466 Iteration 2 RMS(Cart)= 0.00003433 RMS(Int)= 0.00000389 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000389 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85016 0.00020 0.00055 -0.00025 0.00030 2.85046 R2 2.48842 -0.00072 -0.00024 -0.00103 -0.00127 2.48715 R3 2.03159 -0.00002 0.00018 -0.00025 -0.00007 2.03152 R4 2.93535 0.00001 0.00036 -0.00069 -0.00034 2.93501 R5 2.05435 0.00001 0.00012 0.00023 0.00035 2.05470 R6 2.04902 0.00005 0.00039 -0.00031 0.00007 2.04909 R7 2.85130 0.00033 0.00125 -0.00065 0.00060 2.85190 R8 2.05388 -0.00013 0.00061 -0.00088 -0.00027 2.05361 R9 2.04776 0.00000 0.00006 0.00019 0.00025 2.04800 R10 2.48910 -0.00103 -0.00078 -0.00087 -0.00164 2.48746 R11 2.03589 -0.00008 0.00021 -0.00039 -0.00018 2.03571 R12 2.02859 -0.00002 -0.00007 0.00006 -0.00001 2.02857 R13 2.03051 -0.00003 0.00008 -0.00017 -0.00009 2.03042 R14 2.02864 -0.00002 0.00000 -0.00004 -0.00004 2.02860 R15 2.03108 0.00000 0.00005 -0.00007 -0.00001 2.03107 A1 2.17326 0.00008 -0.00047 0.00096 0.00049 2.17375 A2 2.01630 0.00005 0.00108 -0.00107 0.00002 2.01631 A3 2.09360 -0.00013 -0.00070 0.00009 -0.00060 2.09300 A4 1.94948 0.00037 0.00086 0.00030 0.00117 1.95065 A5 1.91492 -0.00007 0.00039 -0.00046 -0.00007 1.91486 A6 1.91527 -0.00009 -0.00036 0.00053 0.00017 1.91544 A7 1.89730 -0.00019 0.00038 -0.00118 -0.00080 1.89649 A8 1.90829 -0.00009 -0.00048 0.00009 -0.00039 1.90791 A9 1.87706 0.00006 -0.00085 0.00071 -0.00015 1.87692 A10 1.95153 0.00023 0.00299 -0.00278 0.00021 1.95174 A11 1.89424 -0.00015 -0.00054 -0.00063 -0.00117 1.89307 A12 1.90667 -0.00017 -0.00020 -0.00049 -0.00068 1.90598 A13 1.90265 0.00000 -0.00142 0.00226 0.00084 1.90348 A14 1.92459 0.00003 -0.00014 0.00082 0.00069 1.92528 A15 1.88263 0.00006 -0.00084 0.00093 0.00009 1.88272 A16 2.18289 -0.00012 0.00056 -0.00112 -0.00054 2.18235 A17 2.01064 0.00030 -0.00002 0.00156 0.00155 2.01219 A18 2.08965 -0.00019 -0.00060 -0.00044 -0.00102 2.08862 A19 2.12639 0.00003 -0.00013 0.00028 0.00015 2.12654 A20 2.12607 -0.00012 0.00021 -0.00078 -0.00057 2.12551 A21 2.03067 0.00010 -0.00007 0.00053 0.00047 2.03114 A22 2.12562 -0.00004 0.00011 -0.00030 -0.00017 2.12545 A23 2.12875 -0.00003 -0.00009 -0.00005 -0.00014 2.12861 A24 2.02880 0.00007 -0.00004 0.00035 0.00032 2.02912 D1 2.12085 -0.00007 -0.00777 -0.00209 -0.00985 2.11100 D2 -2.05719 -0.00012 -0.00646 -0.00368 -0.01014 -2.06733 D3 0.00160 -0.00015 -0.00748 -0.00277 -0.01025 -0.00866 D4 -1.01217 0.00013 -0.00202 0.00044 -0.00158 -1.01375 D5 1.09298 0.00008 -0.00071 -0.00116 -0.00188 1.09110 D6 -3.13142 0.00005 -0.00174 -0.00025 -0.00199 -3.13341 D7 -3.13743 0.00021 0.00552 -0.00040 0.00512 -3.13231 D8 0.00960 -0.00004 0.00097 0.00095 0.00192 0.01152 D9 -0.00476 0.00000 -0.00045 -0.00303 -0.00348 -0.00824 D10 -3.14092 -0.00025 -0.00500 -0.00168 -0.00668 3.13558 D11 1.18500 -0.00002 -0.00257 0.00039 -0.00218 1.18282 D12 -2.99883 0.00003 -0.00284 0.00106 -0.00178 -3.00061 D13 -0.95031 -0.00008 -0.00426 0.00154 -0.00272 -0.95303 D14 -0.93040 -0.00003 -0.00387 0.00156 -0.00231 -0.93271 D15 1.16895 0.00001 -0.00413 0.00223 -0.00190 1.16705 D16 -3.06571 -0.00010 -0.00555 0.00271 -0.00284 -3.06855 D17 -2.97490 0.00006 -0.00279 0.00133 -0.00146 -2.97636 D18 -0.87554 0.00010 -0.00305 0.00199 -0.00106 -0.87660 D19 1.17298 -0.00001 -0.00448 0.00248 -0.00200 1.17098 D20 -2.03839 0.00009 -0.00669 0.00084 -0.00584 -2.04423 D21 1.10552 -0.00016 -0.01227 -0.00273 -0.01499 1.09053 D22 2.15036 0.00013 -0.00695 0.00188 -0.00506 2.14529 D23 -0.98891 -0.00011 -0.01253 -0.00169 -0.01422 -1.00313 D24 0.08663 0.00004 -0.00499 -0.00110 -0.00608 0.08055 D25 -3.05264 -0.00020 -0.01057 -0.00467 -0.01524 -3.06788 D26 -3.13772 -0.00032 -0.00383 -0.00407 -0.00789 3.13758 D27 -0.00786 0.00017 0.00226 -0.00061 0.00166 -0.00620 D28 0.00145 -0.00007 0.00199 -0.00034 0.00164 0.00310 D29 3.13132 0.00042 0.00808 0.00312 0.01119 -3.14068 Item Value Threshold Converged? Maximum Force 0.001030 0.000450 NO RMS Force 0.000206 0.000300 YES Maximum Displacement 0.019634 0.001800 NO RMS Displacement 0.005848 0.001200 NO Predicted change in Energy=-1.193711D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672497 -0.394285 -0.005975 2 6 0 -0.369333 0.039401 0.617680 3 6 0 -0.225575 1.585778 0.634787 4 6 0 -1.217500 2.231189 1.571317 5 6 0 -2.169428 3.064084 1.206927 6 6 0 -1.771644 -1.171382 -1.063575 7 1 0 0.781638 1.834261 0.958426 8 1 0 -0.312208 -0.326643 1.639918 9 1 0 0.460717 -0.391923 0.069272 10 1 0 -2.560692 -0.011025 0.462986 11 1 0 -1.112759 1.962248 2.609187 12 1 0 -2.723909 -1.445950 -1.476111 13 1 0 -0.355169 1.967012 -0.371392 14 1 0 -2.850886 3.491313 1.917870 15 1 0 -2.305128 3.354720 0.181470 16 1 0 -0.905567 -1.568123 -1.561259 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508398 0.000000 3 C 2.534720 1.553139 0.000000 4 C 3.096446 2.536285 1.509159 0.000000 5 C 3.698430 3.568789 2.508246 1.316306 0.000000 6 C 1.316141 2.501818 3.588411 4.339034 4.822093 7 H 3.452429 2.159251 1.086722 2.128319 3.206713 8 H 2.136334 1.087300 2.162209 2.714178 3.890215 9 H 2.134541 1.084332 2.168434 3.457350 4.489533 10 H 1.075036 2.197391 2.834091 2.839029 3.187919 11 H 3.564495 2.866377 2.197062 1.077253 2.072903 12 H 2.091117 3.483426 4.459701 5.007737 5.276983 13 H 2.728480 2.166598 1.083758 2.141851 2.643141 14 H 4.493066 4.445705 3.488499 2.091880 1.073475 15 H 3.806625 3.863796 2.767525 2.092112 1.074451 16 H 2.094036 2.760337 3.902832 4.934076 5.542340 6 7 8 9 10 6 C 0.000000 7 H 4.431888 0.000000 8 H 3.186285 2.516036 0.000000 9 H 2.621895 2.418570 1.751743 0.000000 10 H 2.073502 3.849898 2.557433 3.070669 0.000000 11 H 4.872673 2.515975 2.611395 3.803829 3.255226 12 H 1.073490 5.382900 4.096191 3.693375 2.417798 13 H 3.512127 1.754528 3.050912 2.534645 3.077848 14 H 5.638661 4.106286 4.593357 5.428034 3.803587 15 H 4.724441 3.527546 4.432971 4.658307 3.387153 16 H 1.074795 4.557597 3.484377 2.430804 3.043281 11 12 13 14 15 11 H 0.000000 12 H 5.558892 0.000000 13 H 3.075356 4.298796 0.000000 14 H 2.415998 5.992645 3.713868 0.000000 15 H 3.042126 5.096017 2.456366 1.825265 0.000000 16 H 5.468004 1.824430 3.770398 6.441001 5.406502 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 1.351973 -0.402550 0.315794 2 6 0 0.702128 0.957665 0.263065 3 6 0 -0.659819 0.916709 -0.482362 4 6 0 -1.697181 0.135780 0.286787 5 6 0 -2.275052 -0.970070 -0.132525 6 6 0 2.538230 -0.682723 -0.180720 7 1 0 -1.010129 1.936767 -0.615512 8 1 0 0.535008 1.323694 1.273172 9 1 0 1.362062 1.659951 -0.233983 10 1 0 0.770958 -1.175659 0.785290 11 1 0 -1.955924 0.540011 1.251216 12 1 0 2.955252 -1.670369 -0.125681 13 1 0 -0.515358 0.483686 -1.465292 14 1 0 -3.005885 -1.486952 0.459983 15 1 0 -2.041993 -1.403266 -1.087758 16 1 0 3.144334 0.063269 -0.661674 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0098026 1.9307211 1.6598551 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 217.6832893573 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000060 -0.000182 0.000234 Ang= 0.03 deg. Keep R1 ints in memory in canonical form, NReq=4722969. 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) = -231.692660809 A.U. after 10 cycles NFock= 10 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 -0.000002583 0.000170693 0.000129418 2 6 0.000034751 -0.000089330 -0.000018865 3 6 0.000061700 0.000062866 0.000036161 4 6 0.000078500 -0.000102083 0.000045790 5 6 -0.000215400 0.000097388 -0.000046416 6 6 -0.000013162 -0.000178663 -0.000129755 7 1 -0.000000589 -0.000012279 -0.000016333 8 1 0.000026154 0.000066172 -0.000078886 9 1 0.000014396 -0.000042097 0.000003446 10 1 -0.000044329 -0.000036152 0.000026539 11 1 0.000024747 0.000014481 0.000006116 12 1 0.000004456 0.000031098 -0.000019992 13 1 -0.000020600 -0.000037812 0.000094712 14 1 0.000031816 0.000031701 -0.000011670 15 1 0.000013800 0.000029463 -0.000008406 16 1 0.000006345 -0.000005445 -0.000011856 ------------------------------------------------------------------- Cartesian Forces: Max 0.000215400 RMS 0.000068371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000241516 RMS 0.000053908 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= -1.12D-05 DEPred=-1.19D-05 R= 9.39D-01 TightC=F SS= 1.41D+00 RLast= 3.75D-02 DXNew= 2.9802D+00 1.1248D-01 Trust test= 9.39D-01 RLast= 3.75D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00238 0.00240 0.00305 0.01285 0.01675 Eigenvalues --- 0.02686 0.02719 0.02858 0.03877 0.04144 Eigenvalues --- 0.04554 0.05241 0.05353 0.09016 0.09727 Eigenvalues --- 0.12577 0.12826 0.15530 0.15893 0.15936 Eigenvalues --- 0.16004 0.16007 0.16034 0.20022 0.21374 Eigenvalues --- 0.21795 0.22614 0.28145 0.28683 0.32379 Eigenvalues --- 0.36168 0.37022 0.37218 0.37229 0.37230 Eigenvalues --- 0.37230 0.37232 0.37237 0.37255 0.37511 Eigenvalues --- 0.53918 0.65576 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 RFO step: Lambda=-3.72151727D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.79250 0.13045 0.06280 0.01425 Iteration 1 RMS(Cart)= 0.00206148 RMS(Int)= 0.00000237 Iteration 2 RMS(Cart)= 0.00000242 RMS(Int)= 0.00000132 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000132 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85046 0.00005 0.00006 0.00018 0.00024 2.85070 R2 2.48715 0.00022 0.00017 0.00016 0.00033 2.48747 R3 2.03152 0.00004 0.00006 0.00001 0.00007 2.03160 R4 2.93501 0.00008 0.00012 0.00006 0.00018 2.93518 R5 2.05470 -0.00010 -0.00002 -0.00024 -0.00026 2.05444 R6 2.04909 0.00003 0.00008 -0.00003 0.00005 2.04914 R7 2.85190 0.00007 0.00017 0.00013 0.00031 2.85220 R8 2.05361 -0.00001 0.00021 -0.00024 -0.00003 2.05357 R9 2.04800 -0.00010 -0.00002 -0.00024 -0.00026 2.04775 R10 2.48746 0.00024 0.00011 0.00020 0.00032 2.48778 R11 2.03571 0.00000 0.00008 -0.00009 -0.00001 2.03571 R12 2.02857 -0.00002 -0.00001 -0.00003 -0.00004 2.02853 R13 2.03042 0.00001 0.00003 -0.00001 0.00002 2.03044 R14 2.02860 0.00000 0.00001 -0.00003 -0.00002 2.02858 R15 2.03107 0.00001 0.00002 0.00000 0.00002 2.03109 A1 2.17375 -0.00003 -0.00020 0.00000 -0.00020 2.17355 A2 2.01631 0.00004 0.00027 0.00006 0.00033 2.01664 A3 2.09300 -0.00001 -0.00007 -0.00006 -0.00012 2.09288 A4 1.95065 0.00005 -0.00001 0.00048 0.00048 1.95113 A5 1.91486 0.00002 0.00013 -0.00002 0.00011 1.91497 A6 1.91544 -0.00003 -0.00017 0.00009 -0.00008 1.91536 A7 1.89649 -0.00005 0.00031 -0.00076 -0.00045 1.89604 A8 1.90791 0.00002 -0.00010 0.00025 0.00015 1.90806 A9 1.87692 0.00000 -0.00017 -0.00007 -0.00024 1.87668 A10 1.95174 0.00015 0.00069 0.00020 0.00089 1.95263 A11 1.89307 -0.00005 0.00006 -0.00018 -0.00013 1.89294 A12 1.90598 -0.00004 0.00013 -0.00052 -0.00039 1.90559 A13 1.90348 -0.00002 -0.00053 0.00067 0.00014 1.90363 A14 1.92528 -0.00007 -0.00016 -0.00030 -0.00046 1.92482 A15 1.88272 0.00003 -0.00021 0.00014 -0.00008 1.88264 A16 2.18235 0.00000 0.00023 -0.00033 -0.00009 2.18226 A17 2.01219 -0.00001 -0.00028 0.00038 0.00011 2.01230 A18 2.08862 0.00001 0.00004 -0.00006 -0.00001 2.08861 A19 2.12654 0.00001 -0.00006 0.00008 0.00003 2.12657 A20 2.12551 0.00000 0.00016 -0.00022 -0.00006 2.12545 A21 2.03114 -0.00001 -0.00011 0.00014 0.00003 2.03116 A22 2.12545 -0.00001 0.00006 -0.00012 -0.00006 2.12539 A23 2.12861 0.00001 0.00000 0.00000 0.00001 2.12862 A24 2.02912 0.00000 -0.00007 0.00012 0.00005 2.02918 D1 2.11100 0.00002 -0.00029 -0.00090 -0.00119 2.10982 D2 -2.06733 0.00000 0.00019 -0.00156 -0.00137 -2.06870 D3 -0.00866 -0.00001 -0.00004 -0.00160 -0.00164 -0.01030 D4 -1.01375 0.00001 -0.00075 -0.00108 -0.00183 -1.01558 D5 1.09110 -0.00002 -0.00028 -0.00174 -0.00201 1.08909 D6 -3.13341 -0.00003 -0.00051 -0.00178 -0.00229 -3.13570 D7 -3.13231 0.00002 0.00006 0.00050 0.00056 -3.13175 D8 0.01152 -0.00001 -0.00012 -0.00043 -0.00055 0.01097 D9 -0.00824 0.00004 0.00055 0.00069 0.00124 -0.00701 D10 3.13558 0.00001 0.00037 -0.00024 0.00012 3.13571 D11 1.18282 -0.00002 -0.00058 -0.00097 -0.00155 1.18127 D12 -3.00061 0.00002 -0.00078 -0.00013 -0.00091 -3.00152 D13 -0.95303 0.00000 -0.00093 -0.00036 -0.00129 -0.95431 D14 -0.93271 -0.00003 -0.00095 -0.00074 -0.00169 -0.93440 D15 1.16705 0.00000 -0.00115 0.00010 -0.00105 1.16600 D16 -3.06855 -0.00002 -0.00130 -0.00013 -0.00143 -3.06998 D17 -2.97636 -0.00001 -0.00087 -0.00036 -0.00123 -2.97759 D18 -0.87660 0.00003 -0.00106 0.00048 -0.00059 -0.87719 D19 1.17098 0.00001 -0.00121 0.00024 -0.00097 1.17002 D20 -2.04423 -0.00001 -0.00103 -0.00103 -0.00206 -2.04629 D21 1.09053 0.00002 -0.00016 -0.00055 -0.00071 1.08982 D22 2.14529 -0.00003 -0.00118 -0.00138 -0.00256 2.14274 D23 -1.00313 0.00000 -0.00031 -0.00089 -0.00121 -1.00434 D24 0.08055 -0.00001 -0.00051 -0.00177 -0.00228 0.07827 D25 -3.06788 0.00002 0.00036 -0.00129 -0.00093 -3.06881 D26 3.13758 0.00005 0.00104 0.00072 0.00176 3.13934 D27 -0.00620 -0.00001 0.00036 0.00003 0.00040 -0.00581 D28 0.00310 0.00002 0.00014 0.00022 0.00036 0.00345 D29 -3.14068 -0.00004 -0.00054 -0.00047 -0.00101 3.14150 Item Value Threshold Converged? Maximum Force 0.000242 0.000450 YES RMS Force 0.000054 0.000300 YES Maximum Displacement 0.008340 0.001800 NO RMS Displacement 0.002061 0.001200 NO Predicted change in Energy=-5.199137D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672450 -0.395975 -0.005134 2 6 0 -0.369010 0.038919 0.617409 3 6 0 -0.226242 1.585473 0.635301 4 6 0 -1.218700 2.231103 1.571377 5 6 0 -2.169134 3.065782 1.206561 6 6 0 -1.771572 -1.171847 -1.063850 7 1 0 0.780859 1.834301 0.958968 8 1 0 -0.310421 -0.327209 1.639389 9 1 0 0.460901 -0.391711 0.068193 10 1 0 -2.560851 -0.015438 0.465739 11 1 0 -1.114981 1.961833 2.609261 12 1 0 -2.723875 -1.447000 -1.475882 13 1 0 -0.355850 1.966663 -0.370746 14 1 0 -2.850039 3.494322 1.917211 15 1 0 -2.303169 3.357480 0.181176 16 1 0 -0.905408 -1.566019 -1.563446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508525 0.000000 3 C 2.535313 1.553233 0.000000 4 C 3.097227 2.537262 1.509321 0.000000 5 C 3.701170 3.570636 2.508482 1.316474 0.000000 6 C 1.316314 2.501952 3.588590 4.339373 4.823932 7 H 3.452875 2.159226 1.086704 2.128552 3.206291 8 H 2.136424 1.087165 2.161858 2.715613 3.892883 9 H 2.134614 1.084358 2.168648 3.458291 4.490793 10 H 1.075075 2.197754 2.835854 2.840907 3.193146 11 H 3.564419 2.867323 2.197275 1.077250 2.073044 12 H 2.091231 3.483563 4.459951 5.007971 5.279057 13 H 2.729316 2.166292 1.083622 2.141561 2.642718 14 H 4.496280 4.448010 3.488740 2.092029 1.073453 15 H 3.810636 3.865762 2.767646 2.092238 1.074462 16 H 2.094204 2.760376 3.902264 4.933903 5.542880 6 7 8 9 10 6 C 0.000000 7 H 4.432112 0.000000 8 H 3.186829 2.515152 0.000000 9 H 2.621844 2.418880 1.751501 0.000000 10 H 2.073617 3.851212 2.557164 3.070929 0.000000 11 H 4.872659 2.516731 2.612982 3.805206 3.254969 12 H 1.073480 5.383176 4.096780 3.693318 2.417817 13 H 3.512109 1.754356 3.050337 2.534103 3.080660 14 H 5.641183 4.105766 4.596840 5.429773 3.809044 15 H 4.727313 3.526509 4.435580 4.659322 3.394695 16 H 1.074805 4.557219 3.485228 2.430647 3.043416 11 12 13 14 15 11 H 0.000000 12 H 5.558513 0.000000 13 H 3.075182 4.299066 0.000000 14 H 2.416171 5.995469 3.713417 0.000000 15 H 3.042239 5.099595 2.455818 1.825270 0.000000 16 H 5.468193 1.824460 3.768872 6.442329 5.407244 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 1.352919 -0.402282 0.316925 2 6 0 0.702921 0.957929 0.262367 3 6 0 -0.659768 0.916367 -0.481867 4 6 0 -1.697154 0.135305 0.287432 5 6 0 -2.276762 -0.969400 -0.133025 6 6 0 2.538440 -0.683352 -0.181294 7 1 0 -1.010141 1.936342 -0.615349 8 1 0 0.536371 1.325654 1.271805 9 1 0 1.362709 1.659452 -0.236008 10 1 0 0.773267 -1.174458 0.789718 11 1 0 -1.955298 0.538965 1.252257 12 1 0 2.955468 -1.670933 -0.125350 13 1 0 -0.515684 0.483032 -1.464566 14 1 0 -3.008597 -1.485601 0.458798 15 1 0 -2.044977 -1.401463 -1.089093 16 1 0 3.143302 0.061602 -0.665435 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0100461 1.9292837 1.6590081 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 217.6506851466 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000093 -0.000074 0.000110 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661175 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 0.000030236 0.000032606 0.000017017 2 6 -0.000021856 -0.000043008 0.000026752 3 6 -0.000036510 0.000012843 -0.000040502 4 6 0.000031062 -0.000022701 -0.000008186 5 6 0.000022837 0.000007146 -0.000009859 6 6 0.000009625 0.000037641 -0.000008851 7 1 -0.000004246 -0.000002819 0.000018887 8 1 -0.000003474 -0.000007823 0.000007957 9 1 0.000003858 0.000010567 -0.000009317 10 1 -0.000004550 0.000001188 0.000002821 11 1 0.000002290 -0.000009128 0.000004807 12 1 -0.000000408 -0.000009228 0.000004631 13 1 -0.000012106 0.000017171 -0.000004527 14 1 -0.000005932 -0.000009878 -0.000004594 15 1 -0.000009447 -0.000002651 -0.000003656 16 1 -0.000001378 -0.000011928 0.000006619 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043008 RMS 0.000017168 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068838 RMS 0.000016672 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= -3.66D-07 DEPred=-5.20D-07 R= 7.04D-01 Trust test= 7.04D-01 RLast= 7.75D-03 DXMaxT set to 1.77D+00 ITU= 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00235 0.00245 0.00296 0.01287 0.01698 Eigenvalues --- 0.02698 0.02746 0.02938 0.03914 0.04411 Eigenvalues --- 0.04645 0.05251 0.05352 0.09052 0.09727 Eigenvalues --- 0.12596 0.12948 0.15612 0.15845 0.15938 Eigenvalues --- 0.15988 0.16005 0.16055 0.20515 0.21199 Eigenvalues --- 0.21625 0.23563 0.28530 0.29510 0.33683 Eigenvalues --- 0.36224 0.37034 0.37169 0.37227 0.37230 Eigenvalues --- 0.37231 0.37232 0.37238 0.37245 0.37838 Eigenvalues --- 0.53949 0.65238 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.95800242D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.75359 0.21744 0.02231 0.00453 0.00213 Iteration 1 RMS(Cart)= 0.00059357 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85070 -0.00005 -0.00006 -0.00007 -0.00013 2.85057 R2 2.48747 -0.00001 -0.00006 0.00005 -0.00001 2.48747 R3 2.03160 0.00001 -0.00001 0.00003 0.00002 2.03162 R4 2.93518 -0.00001 -0.00004 0.00007 0.00003 2.93522 R5 2.05444 0.00001 0.00006 -0.00006 0.00000 2.05444 R6 2.04914 0.00000 0.00000 0.00002 0.00002 2.04916 R7 2.85220 -0.00006 -0.00007 -0.00006 -0.00013 2.85208 R8 2.05357 0.00000 0.00003 -0.00002 0.00001 2.05358 R9 2.04775 0.00001 0.00006 -0.00006 0.00000 2.04775 R10 2.48778 0.00000 -0.00006 0.00006 0.00000 2.48778 R11 2.03571 0.00001 0.00001 0.00001 0.00002 2.03572 R12 2.02853 0.00000 0.00001 -0.00002 -0.00001 2.02852 R13 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R14 2.02858 0.00000 0.00001 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00000 0.00001 0.00000 2.03109 A1 2.17355 -0.00001 0.00003 -0.00007 -0.00004 2.17351 A2 2.01664 0.00001 -0.00006 0.00008 0.00003 2.01667 A3 2.09288 0.00001 0.00003 -0.00002 0.00001 2.09289 A4 1.95113 -0.00007 -0.00013 -0.00017 -0.00029 1.95083 A5 1.91497 0.00002 -0.00001 0.00009 0.00008 1.91505 A6 1.91536 0.00003 0.00000 0.00003 0.00003 1.91539 A7 1.89604 0.00003 0.00015 -0.00002 0.00014 1.89618 A8 1.90806 0.00001 -0.00005 0.00001 -0.00004 1.90802 A9 1.87668 -0.00001 0.00005 0.00006 0.00010 1.87678 A10 1.95263 -0.00004 -0.00016 0.00000 -0.00016 1.95248 A11 1.89294 0.00001 0.00004 -0.00006 -0.00002 1.89293 A12 1.90559 0.00002 0.00012 0.00004 0.00016 1.90575 A13 1.90363 0.00001 -0.00009 0.00002 -0.00007 1.90356 A14 1.92482 0.00000 0.00009 -0.00014 -0.00004 1.92478 A15 1.88264 0.00000 0.00000 0.00014 0.00014 1.88278 A16 2.18226 -0.00002 0.00005 -0.00010 -0.00005 2.18221 A17 2.01230 0.00001 -0.00006 0.00004 -0.00002 2.01228 A18 2.08861 0.00002 0.00001 0.00005 0.00007 2.08868 A19 2.12657 0.00000 -0.00001 0.00002 0.00000 2.12657 A20 2.12545 0.00001 0.00003 -0.00001 0.00003 2.12547 A21 2.03116 0.00000 -0.00002 -0.00001 -0.00003 2.03113 A22 2.12539 0.00000 0.00002 -0.00002 0.00000 2.12540 A23 2.12862 0.00000 0.00000 0.00002 0.00002 2.12864 A24 2.02918 0.00000 -0.00002 0.00000 -0.00002 2.02915 D1 2.10982 -0.00001 0.00030 -0.00061 -0.00030 2.10952 D2 -2.06870 -0.00001 0.00041 -0.00067 -0.00027 -2.06896 D3 -0.01030 0.00001 0.00046 -0.00053 -0.00008 -0.01038 D4 -1.01558 -0.00001 0.00032 -0.00058 -0.00026 -1.01584 D5 1.08909 -0.00001 0.00042 -0.00065 -0.00022 1.08887 D6 -3.13570 0.00001 0.00047 -0.00050 -0.00003 -3.13573 D7 -3.13175 -0.00001 -0.00021 0.00009 -0.00012 -3.13187 D8 0.01097 0.00001 0.00011 0.00023 0.00034 0.01131 D9 -0.00701 -0.00001 -0.00023 0.00006 -0.00016 -0.00717 D10 3.13571 0.00001 0.00009 0.00020 0.00030 3.13600 D11 1.18127 0.00000 0.00030 -0.00042 -0.00012 1.18115 D12 -3.00152 -0.00001 0.00011 -0.00043 -0.00032 -3.00183 D13 -0.95431 0.00001 0.00020 -0.00027 -0.00007 -0.95439 D14 -0.93440 0.00001 0.00029 -0.00041 -0.00013 -0.93453 D15 1.16600 0.00000 0.00010 -0.00043 -0.00033 1.16568 D16 -3.06998 0.00002 0.00019 -0.00027 -0.00008 -3.07006 D17 -2.97759 -0.00001 0.00017 -0.00048 -0.00031 -2.97790 D18 -0.87719 -0.00002 -0.00001 -0.00049 -0.00050 -0.87769 D19 1.17002 0.00000 0.00008 -0.00033 -0.00026 1.16976 D20 -2.04629 0.00000 0.00039 0.00020 0.00059 -2.04570 D21 1.08982 -0.00001 0.00027 0.00001 0.00028 1.09009 D22 2.14274 0.00001 0.00050 0.00026 0.00076 2.14349 D23 -1.00434 0.00000 0.00038 0.00007 0.00045 -1.00390 D24 0.07827 0.00000 0.00050 0.00015 0.00065 0.07893 D25 -3.06881 0.00000 0.00038 -0.00004 0.00034 -3.06847 D26 3.13934 -0.00001 -0.00022 -0.00016 -0.00038 3.13895 D27 -0.00581 0.00000 -0.00006 0.00005 -0.00001 -0.00581 D28 0.00345 -0.00001 -0.00009 0.00003 -0.00006 0.00340 D29 3.14150 0.00001 0.00007 0.00025 0.00032 -3.14137 Item Value Threshold Converged? Maximum Force 0.000069 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.002110 0.001800 NO RMS Displacement 0.000594 0.001200 YES Predicted change in Energy=-5.120529D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672406 -0.395561 -0.004870 2 6 0 -0.368858 0.038864 0.617605 3 6 0 -0.225968 1.585426 0.635310 4 6 0 -1.218491 2.231009 1.571240 5 6 0 -2.169302 3.065150 1.206171 6 6 0 -1.771771 -1.171126 -1.063783 7 1 0 0.781072 1.834202 0.959219 8 1 0 -0.310264 -0.327287 1.639577 9 1 0 0.460918 -0.391850 0.068233 10 1 0 -2.560693 -0.014938 0.466171 11 1 0 -1.114669 1.961962 2.609181 12 1 0 -2.724165 -1.446074 -1.475745 13 1 0 -0.355493 1.966665 -0.370731 14 1 0 -2.850507 3.493464 1.916663 15 1 0 -2.303599 3.356364 0.180676 16 1 0 -0.905745 -1.565591 -1.563390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508455 0.000000 3 C 2.535019 1.553250 0.000000 4 C 3.096616 2.537085 1.509253 0.000000 5 C 3.700007 3.570213 2.508389 1.316475 0.000000 6 C 1.316310 2.501861 3.588176 4.338662 4.822526 7 H 3.452660 2.159231 1.086709 2.128445 3.206388 8 H 2.136421 1.087164 2.161973 2.715589 3.892620 9 H 2.134579 1.084367 2.168642 3.458155 4.490413 10 H 1.075085 2.197719 2.835616 2.840240 3.191822 11 H 3.564021 2.867214 2.197211 1.077259 2.073092 12 H 2.091232 3.483480 4.459544 5.007207 5.277470 13 H 2.729144 2.166426 1.083622 2.141470 2.642574 14 H 4.494967 4.447515 3.488650 2.092028 1.073448 15 H 3.809170 3.865222 2.767574 2.092260 1.074469 16 H 2.094212 2.760301 3.901959 4.933345 5.541733 6 7 8 9 10 6 C 0.000000 7 H 4.431878 0.000000 8 H 3.186883 2.515141 0.000000 9 H 2.621761 2.419021 1.751574 0.000000 10 H 2.073627 3.850949 2.557122 3.070920 0.000000 11 H 4.872237 2.516452 2.613017 3.805170 3.254476 12 H 1.073482 5.382931 4.096808 3.693238 2.417832 13 H 3.511680 1.754449 3.050508 2.534128 3.080595 14 H 5.639604 4.105875 4.596493 5.429355 3.807467 15 H 4.725430 3.526798 4.435207 4.658788 3.393123 16 H 1.074808 4.557137 3.485253 2.430561 3.043435 11 12 13 14 15 11 H 0.000000 12 H 5.558040 0.000000 13 H 3.075101 4.298657 0.000000 14 H 2.416239 5.993616 3.713271 0.000000 15 H 3.042294 5.097452 2.455694 1.825255 0.000000 16 H 5.467872 1.824450 3.768560 6.441033 5.405683 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 1.352466 -0.402158 0.317049 2 6 0 0.702859 0.958161 0.262461 3 6 0 -0.659719 0.916531 -0.482007 4 6 0 -1.696987 0.135409 0.287258 5 6 0 -2.275950 -0.969728 -0.132957 6 6 0 2.537834 -0.683550 -0.181342 7 1 0 -1.010203 1.936489 -0.615359 8 1 0 0.536287 1.325987 1.271859 9 1 0 1.362778 1.659501 -0.236018 10 1 0 0.772679 -1.174168 0.789971 11 1 0 -1.955399 0.539243 1.251949 12 1 0 2.954688 -1.671201 -0.125294 13 1 0 -0.515630 0.483178 -1.464697 14 1 0 -3.007515 -1.486201 0.458955 15 1 0 -2.043645 -1.402101 -1.088765 16 1 0 3.142939 0.061281 -0.665374 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0074951 1.9301857 1.6595477 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 217.6631735849 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "C:\G09W\Scratch\gauche 3 t.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000044 0.000014 -0.000015 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661221 A.U. after 8 cycles NFock= 8 Conv=0.15D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000000245 -0.000004125 0.000003674 2 6 -0.000009381 -0.000006200 -0.000010207 3 6 0.000004214 0.000007787 0.000005907 4 6 -0.000001796 -0.000010614 0.000005420 5 6 0.000002122 -0.000006770 -0.000003721 6 6 -0.000001698 -0.000000095 0.000004439 7 1 -0.000000071 0.000001919 -0.000001915 8 1 0.000000927 0.000004007 0.000005457 9 1 -0.000000851 0.000005621 0.000002841 10 1 0.000004904 -0.000000742 -0.000005442 11 1 0.000000580 0.000005325 0.000000665 12 1 -0.000000297 0.000001123 -0.000002364 13 1 -0.000000223 -0.000004076 -0.000006708 14 1 -0.000000767 0.000001427 0.000000742 15 1 0.000002820 0.000002770 0.000001787 16 1 -0.000000727 0.000002643 -0.000000573 ------------------------------------------------------------------- Cartesian Forces: Max 0.000010614 RMS 0.000004288 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000007019 RMS 0.000002895 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= -4.68D-08 DEPred=-5.12D-08 R= 9.14D-01 Trust test= 9.14D-01 RLast= 1.85D-03 DXMaxT set to 1.77D+00 ITU= 0 0 1 1 1 1 1 1 1 0 Eigenvalues --- 0.00227 0.00248 0.00316 0.01321 0.01694 Eigenvalues --- 0.02717 0.02727 0.03076 0.03898 0.04463 Eigenvalues --- 0.04639 0.05256 0.05350 0.09016 0.09790 Eigenvalues --- 0.12607 0.13288 0.15598 0.15885 0.15948 Eigenvalues --- 0.15967 0.16006 0.16098 0.20454 0.21341 Eigenvalues --- 0.21906 0.23381 0.28516 0.29341 0.33056 Eigenvalues --- 0.36003 0.37034 0.37221 0.37225 0.37230 Eigenvalues --- 0.37231 0.37233 0.37238 0.37368 0.37860 Eigenvalues --- 0.53951 0.65158 En-DIIS/RFO-DIIS IScMMF= 0 using points: 10 9 8 7 6 RFO step: Lambda=-1.67196537D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85426 0.11420 0.03486 -0.00063 -0.00269 Iteration 1 RMS(Cart)= 0.00017624 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000003 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.85057 0.00000 0.00001 -0.00003 -0.00002 2.85055 R2 2.48747 0.00000 -0.00001 0.00001 -0.00001 2.48746 R3 2.03162 -0.00001 -0.00001 -0.00001 -0.00001 2.03160 R4 2.93522 0.00000 -0.00002 0.00003 0.00001 2.93523 R5 2.05444 0.00000 0.00001 0.00001 0.00002 2.05446 R6 2.04916 0.00000 -0.00001 0.00000 -0.00001 2.04915 R7 2.85208 0.00000 0.00000 -0.00002 -0.00002 2.85206 R8 2.05358 0.00000 -0.00001 0.00000 0.00000 2.05358 R9 2.04775 0.00000 0.00001 0.00001 0.00002 2.04777 R10 2.48778 0.00000 -0.00001 0.00001 -0.00001 2.48777 R11 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R12 2.02852 0.00000 0.00000 0.00000 0.00000 2.02853 R13 2.03045 0.00000 0.00000 0.00000 0.00000 2.03045 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 A1 2.17351 0.00000 0.00002 -0.00001 0.00001 2.17353 A2 2.01667 0.00000 -0.00002 0.00002 -0.00001 2.01667 A3 2.09289 0.00000 0.00000 -0.00001 -0.00001 2.09288 A4 1.95083 0.00000 0.00003 -0.00005 -0.00002 1.95081 A5 1.91505 0.00000 -0.00002 0.00006 0.00004 1.91509 A6 1.91539 0.00000 0.00000 0.00002 0.00002 1.91541 A7 1.89618 0.00000 -0.00001 -0.00001 -0.00001 1.89616 A8 1.90802 0.00000 0.00000 -0.00004 -0.00004 1.90799 A9 1.87678 0.00000 0.00000 0.00001 0.00001 1.87679 A10 1.95248 -0.00001 -0.00003 -0.00002 -0.00005 1.95243 A11 1.89293 0.00000 0.00000 0.00002 0.00003 1.89295 A12 1.90575 0.00000 -0.00001 -0.00001 -0.00002 1.90573 A13 1.90356 0.00000 0.00002 -0.00001 0.00001 1.90357 A14 1.92478 0.00001 0.00002 0.00000 0.00003 1.92481 A15 1.88278 0.00000 -0.00001 0.00002 0.00001 1.88279 A16 2.18221 -0.00001 0.00000 -0.00004 -0.00003 2.18218 A17 2.01228 0.00001 0.00001 0.00002 0.00003 2.01231 A18 2.08868 0.00000 -0.00001 0.00001 0.00000 2.08868 A19 2.12657 0.00000 0.00000 0.00000 0.00000 2.12658 A20 2.12547 0.00000 -0.00001 0.00001 0.00000 2.12548 A21 2.03113 0.00000 0.00001 -0.00001 0.00000 2.03113 A22 2.12540 0.00000 0.00000 0.00001 0.00001 2.12540 A23 2.12864 0.00000 0.00000 0.00000 0.00000 2.12863 A24 2.02915 0.00000 0.00000 -0.00001 0.00000 2.02915 D1 2.10952 0.00000 0.00009 -0.00042 -0.00033 2.10919 D2 -2.06896 0.00000 0.00008 -0.00042 -0.00034 -2.06930 D3 -0.01038 0.00000 0.00007 -0.00036 -0.00029 -0.01066 D4 -1.01584 0.00000 0.00008 -0.00024 -0.00016 -1.01600 D5 1.08887 0.00000 0.00008 -0.00024 -0.00016 1.08870 D6 -3.13573 0.00000 0.00006 -0.00018 -0.00011 -3.13585 D7 -3.13187 0.00000 -0.00003 0.00018 0.00015 -3.13172 D8 0.01131 0.00000 -0.00003 0.00007 0.00004 0.01135 D9 -0.00717 0.00000 -0.00003 -0.00001 -0.00003 -0.00720 D10 3.13600 0.00000 -0.00002 -0.00012 -0.00014 3.13586 D11 1.18115 0.00000 0.00006 0.00017 0.00023 1.18138 D12 -3.00183 0.00000 0.00007 0.00016 0.00023 -3.00160 D13 -0.95439 0.00000 0.00006 0.00018 0.00024 -0.95415 D14 -0.93453 0.00000 0.00007 0.00013 0.00020 -0.93432 D15 1.16568 0.00000 0.00008 0.00012 0.00021 1.16588 D16 -3.07006 0.00000 0.00007 0.00015 0.00021 -3.06985 D17 -2.97790 0.00000 0.00008 0.00014 0.00022 -2.97768 D18 -0.87769 0.00000 0.00009 0.00013 0.00022 -0.87747 D19 1.16976 0.00000 0.00007 0.00015 0.00023 1.16999 D20 -2.04570 0.00000 -0.00001 0.00000 -0.00001 -2.04571 D21 1.09009 0.00000 0.00001 0.00007 0.00008 1.09018 D22 2.14349 0.00000 -0.00001 -0.00001 -0.00002 2.14347 D23 -1.00390 0.00000 0.00001 0.00006 0.00007 -1.00382 D24 0.07893 0.00000 -0.00003 -0.00003 -0.00006 0.07887 D25 -3.06847 0.00000 0.00000 0.00004 0.00004 -3.06842 D26 3.13895 0.00000 0.00002 0.00002 0.00004 3.13899 D27 -0.00581 0.00000 -0.00002 -0.00004 -0.00006 -0.00587 D28 0.00340 0.00000 -0.00001 -0.00005 -0.00006 0.00333 D29 -3.14137 0.00000 -0.00005 -0.00012 -0.00016 -3.14153 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000473 0.001800 YES RMS Displacement 0.000176 0.001200 YES Predicted change in Energy=-4.086962D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5085 -DE/DX = 0.0 ! ! R2 R(1,6) 1.3163 -DE/DX = 0.0 ! ! R3 R(1,10) 1.0751 -DE/DX = 0.0 ! ! R4 R(2,3) 1.5533 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0872 -DE/DX = 0.0 ! ! R6 R(2,9) 1.0844 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5093 -DE/DX = 0.0 ! ! R8 R(3,7) 1.0867 -DE/DX = 0.0 ! ! R9 R(3,13) 1.0836 -DE/DX = 0.0 ! ! R10 R(4,5) 1.3165 -DE/DX = 0.0 ! ! R11 R(4,11) 1.0773 -DE/DX = 0.0 ! ! R12 R(5,14) 1.0734 -DE/DX = 0.0 ! ! R13 R(5,15) 1.0745 -DE/DX = 0.0 ! ! R14 R(6,12) 1.0735 -DE/DX = 0.0 ! ! R15 R(6,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,6) 124.5332 -DE/DX = 0.0 ! ! A2 A(2,1,10) 115.5468 -DE/DX = 0.0 ! ! A3 A(6,1,10) 119.9136 -DE/DX = 0.0 ! ! A4 A(1,2,3) 111.7745 -DE/DX = 0.0 ! ! A5 A(1,2,8) 109.7242 -DE/DX = 0.0 ! ! A6 A(1,2,9) 109.7437 -DE/DX = 0.0 ! ! A7 A(3,2,8) 108.643 -DE/DX = 0.0 ! ! A8 A(3,2,9) 109.3217 -DE/DX = 0.0 ! ! A9 A(8,2,9) 107.5316 -DE/DX = 0.0 ! ! A10 A(2,3,4) 111.8686 -DE/DX = 0.0 ! ! A11 A(2,3,7) 108.4567 -DE/DX = 0.0 ! ! A12 A(2,3,13) 109.1914 -DE/DX = 0.0 ! ! A13 A(4,3,7) 109.0657 -DE/DX = 0.0 ! ! A14 A(4,3,13) 110.2816 -DE/DX = 0.0 ! ! A15 A(7,3,13) 107.8756 -DE/DX = 0.0 ! ! A16 A(3,4,5) 125.0315 -DE/DX = 0.0 ! ! A17 A(3,4,11) 115.2953 -DE/DX = 0.0 ! ! A18 A(5,4,11) 119.6724 -DE/DX = 0.0 ! ! A19 A(4,5,14) 121.8437 -DE/DX = 0.0 ! ! A20 A(4,5,15) 121.7807 -DE/DX = 0.0 ! ! A21 A(14,5,15) 116.3753 -DE/DX = 0.0 ! ! A22 A(1,6,12) 121.7762 -DE/DX = 0.0 ! ! A23 A(1,6,16) 121.9619 -DE/DX = 0.0 ! ! A24 A(12,6,16) 116.2619 -DE/DX = 0.0 ! ! D1 D(6,1,2,3) 120.8664 -DE/DX = 0.0 ! ! D2 D(6,1,2,8) -118.5428 -DE/DX = 0.0 ! ! D3 D(6,1,2,9) -0.5945 -DE/DX = 0.0 ! ! D4 D(10,1,2,3) -58.2034 -DE/DX = 0.0 ! ! D5 D(10,1,2,8) 62.3874 -DE/DX = 0.0 ! ! D6 D(10,1,2,9) -179.6643 -DE/DX = 0.0 ! ! D7 D(2,1,6,12) -179.4427 -DE/DX = 0.0 ! ! D8 D(2,1,6,16) 0.6479 -DE/DX = 0.0 ! ! D9 D(10,1,6,12) -0.4109 -DE/DX = 0.0 ! ! D10 D(10,1,6,16) 179.6797 -DE/DX = 0.0 ! ! D11 D(1,2,3,4) 67.6747 -DE/DX = 0.0 ! ! D12 D(1,2,3,7) -171.9924 -DE/DX = 0.0 ! ! D13 D(1,2,3,13) -54.6823 -DE/DX = 0.0 ! ! D14 D(8,2,3,4) -53.5445 -DE/DX = 0.0 ! ! D15 D(8,2,3,7) 66.7884 -DE/DX = 0.0 ! ! D16 D(8,2,3,13) -175.9015 -DE/DX = 0.0 ! ! D17 D(9,2,3,4) -170.6209 -DE/DX = 0.0 ! ! D18 D(9,2,3,7) -50.288 -DE/DX = 0.0 ! ! D19 D(9,2,3,13) 67.0222 -DE/DX = 0.0 ! ! D20 D(2,3,4,5) -117.21 -DE/DX = 0.0 ! ! D21 D(2,3,4,11) 62.4578 -DE/DX = 0.0 ! ! D22 D(7,3,4,5) 122.8132 -DE/DX = 0.0 ! ! D23 D(7,3,4,11) -57.519 -DE/DX = 0.0 ! ! D24 D(13,3,4,5) 4.5221 -DE/DX = 0.0 ! ! D25 D(13,3,4,11) -175.8101 -DE/DX = 0.0 ! ! D26 D(3,4,5,14) 179.8488 -DE/DX = 0.0 ! ! D27 D(3,4,5,15) -0.333 -DE/DX = 0.0 ! ! D28 D(11,4,5,14) 0.1945 -DE/DX = 0.0 ! ! D29 D(11,4,5,15) -179.9873 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.672406 -0.395561 -0.004870 2 6 0 -0.368858 0.038864 0.617605 3 6 0 -0.225968 1.585426 0.635310 4 6 0 -1.218491 2.231009 1.571240 5 6 0 -2.169302 3.065150 1.206171 6 6 0 -1.771771 -1.171126 -1.063783 7 1 0 0.781072 1.834202 0.959219 8 1 0 -0.310264 -0.327287 1.639577 9 1 0 0.460918 -0.391850 0.068233 10 1 0 -2.560693 -0.014938 0.466171 11 1 0 -1.114669 1.961962 2.609181 12 1 0 -2.724165 -1.446074 -1.475745 13 1 0 -0.355493 1.966665 -0.370731 14 1 0 -2.850507 3.493464 1.916663 15 1 0 -2.303599 3.356364 0.180676 16 1 0 -0.905745 -1.565591 -1.563390 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.508455 0.000000 3 C 2.535019 1.553250 0.000000 4 C 3.096616 2.537085 1.509253 0.000000 5 C 3.700007 3.570213 2.508389 1.316475 0.000000 6 C 1.316310 2.501861 3.588176 4.338662 4.822526 7 H 3.452660 2.159231 1.086709 2.128445 3.206388 8 H 2.136421 1.087164 2.161973 2.715589 3.892620 9 H 2.134579 1.084367 2.168642 3.458155 4.490413 10 H 1.075085 2.197719 2.835616 2.840240 3.191822 11 H 3.564021 2.867214 2.197211 1.077259 2.073092 12 H 2.091232 3.483480 4.459544 5.007207 5.277470 13 H 2.729144 2.166426 1.083622 2.141470 2.642574 14 H 4.494967 4.447515 3.488650 2.092028 1.073448 15 H 3.809170 3.865222 2.767574 2.092260 1.074469 16 H 2.094212 2.760301 3.901959 4.933345 5.541733 6 7 8 9 10 6 C 0.000000 7 H 4.431878 0.000000 8 H 3.186883 2.515141 0.000000 9 H 2.621761 2.419021 1.751574 0.000000 10 H 2.073627 3.850949 2.557122 3.070920 0.000000 11 H 4.872237 2.516452 2.613017 3.805170 3.254476 12 H 1.073482 5.382931 4.096808 3.693238 2.417832 13 H 3.511680 1.754449 3.050508 2.534128 3.080595 14 H 5.639604 4.105875 4.596493 5.429355 3.807467 15 H 4.725430 3.526798 4.435207 4.658788 3.393123 16 H 1.074808 4.557137 3.485253 2.430561 3.043435 11 12 13 14 15 11 H 0.000000 12 H 5.558040 0.000000 13 H 3.075101 4.298657 0.000000 14 H 2.416239 5.993616 3.713271 0.000000 15 H 3.042294 5.097452 2.455694 1.825255 0.000000 16 H 5.467872 1.824450 3.768560 6.441033 5.405683 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 1.352466 -0.402158 0.317049 2 6 0 0.702859 0.958161 0.262461 3 6 0 -0.659719 0.916531 -0.482007 4 6 0 -1.696987 0.135409 0.287258 5 6 0 -2.275950 -0.969728 -0.132957 6 6 0 2.537834 -0.683550 -0.181342 7 1 0 -1.010203 1.936489 -0.615359 8 1 0 0.536287 1.325987 1.271859 9 1 0 1.362778 1.659501 -0.236018 10 1 0 0.772679 -1.174168 0.789971 11 1 0 -1.955399 0.539243 1.251949 12 1 0 2.954688 -1.671201 -0.125294 13 1 0 -0.515630 0.483178 -1.464697 14 1 0 -3.007515 -1.486201 0.458955 15 1 0 -2.043645 -1.402101 -1.088765 16 1 0 3.142939 0.061281 -0.665374 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0074951 1.9301857 1.6595477 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16831 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04993 -0.97708 -0.86554 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63719 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54805 -0.52246 -0.50762 -0.47399 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30099 0.30627 Alpha virt. eigenvalues -- 0.30957 0.33291 0.35809 0.36381 0.37591 Alpha virt. eigenvalues -- 0.38115 0.38941 0.43552 0.50522 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86675 0.87431 0.94277 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08677 1.10366 1.11574 1.11996 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19478 1.29576 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34972 1.38376 1.40006 1.40322 1.43620 Alpha virt. eigenvalues -- 1.44692 1.53732 1.59664 1.63882 1.66024 Alpha virt. eigenvalues -- 1.73924 1.77060 2.01322 2.08157 2.32999 Alpha virt. eigenvalues -- 2.48421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.290716 0.265652 -0.090457 -0.000173 0.000109 0.544571 2 C 0.265652 5.462600 0.248866 -0.091466 0.000614 -0.080358 3 C -0.090457 0.248866 5.455925 0.270162 -0.078893 0.000542 4 C -0.000173 -0.091466 0.270162 5.288881 0.541982 0.000198 5 C 0.000109 0.000614 -0.078893 0.541982 5.195646 0.000054 6 C 0.544571 -0.080358 0.000542 0.000198 0.000054 5.195730 7 H 0.004085 -0.044840 0.386852 -0.048695 0.001060 -0.000026 8 H -0.048376 0.383744 -0.048714 -0.001453 0.000180 0.000663 9 H -0.050610 0.393965 -0.037506 0.003525 -0.000048 0.001973 10 H 0.394984 -0.039531 -0.001728 0.004261 0.001674 -0.038967 11 H 0.000154 0.000039 -0.040635 0.397755 -0.041058 0.000000 12 H -0.051775 0.002671 -0.000070 0.000001 0.000000 0.396778 13 H -0.000313 -0.041336 0.388731 -0.048857 0.001850 0.000862 14 H 0.000002 -0.000071 0.002579 -0.051579 0.395995 0.000000 15 H 0.000066 0.000001 -0.001786 -0.054378 0.399407 0.000004 16 H -0.054818 -0.001840 0.000012 -0.000001 0.000000 0.399797 7 8 9 10 11 12 1 C 0.004085 -0.048376 -0.050610 0.394984 0.000154 -0.051775 2 C -0.044840 0.383744 0.393965 -0.039531 0.000039 0.002671 3 C 0.386852 -0.048714 -0.037506 -0.001728 -0.040635 -0.000070 4 C -0.048695 -0.001453 0.003525 0.004261 0.397755 0.000001 5 C 0.001060 0.000180 -0.000048 0.001674 -0.041058 0.000000 6 C -0.000026 0.000663 0.001973 -0.038967 0.000000 0.396778 7 H 0.503831 -0.000459 -0.002191 0.000020 -0.000655 0.000001 8 H -0.000459 0.514260 -0.023284 -0.000047 0.001978 -0.000066 9 H -0.002191 -0.023284 0.491669 0.002173 -0.000037 0.000058 10 H 0.000020 -0.000047 0.002173 0.441874 0.000078 -0.001941 11 H -0.000655 0.001978 -0.000037 0.000078 0.460413 0.000000 12 H 0.000001 -0.000066 0.000058 -0.001941 0.000000 0.467845 13 H -0.021921 0.003157 -0.000746 0.000339 0.002209 -0.000011 14 H -0.000063 0.000000 0.000001 0.000035 -0.002096 0.000000 15 H 0.000055 0.000006 0.000000 0.000050 0.002299 0.000000 16 H -0.000001 0.000083 0.002396 0.002189 0.000000 -0.021972 13 14 15 16 1 C -0.000313 0.000002 0.000066 -0.054818 2 C -0.041336 -0.000071 0.000001 -0.001840 3 C 0.388731 0.002579 -0.001786 0.000012 4 C -0.048857 -0.051579 -0.054378 -0.000001 5 C 0.001850 0.395995 0.399407 0.000000 6 C 0.000862 0.000000 0.000004 0.399797 7 H -0.021921 -0.000063 0.000055 -0.000001 8 H 0.003157 0.000000 0.000006 0.000083 9 H -0.000746 0.000001 0.000000 0.002396 10 H 0.000339 0.000035 0.000050 0.002189 11 H 0.002209 -0.002096 0.002299 0.000000 12 H -0.000011 0.000000 0.000000 -0.021972 13 H 0.489417 0.000054 0.002247 0.000046 14 H 0.000054 0.466341 -0.021369 0.000000 15 H 0.002247 -0.021369 0.464953 0.000000 16 H 0.000046 0.000000 0.000000 0.472545 Mulliken charges: 1 1 C -0.203819 2 C -0.458711 3 C -0.453880 4 C -0.210164 5 C -0.418571 6 C -0.421821 7 H 0.222947 8 H 0.218328 9 H 0.218664 10 H 0.234538 11 H 0.219555 12 H 0.208480 13 H 0.224273 14 H 0.210170 15 H 0.208445 16 H 0.201565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030719 2 C -0.021719 3 C -0.006660 4 C 0.009392 5 C 0.000045 6 C -0.011777 Electronic spatial extent (au): = 772.0455 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1587 Y= 0.2969 Z= 0.0518 Tot= 0.3406 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0493 YY= -37.4381 ZZ= -39.2185 XY= 0.8908 XZ= -2.1002 YZ= 0.1631 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1474 YY= 1.4639 ZZ= -0.3165 XY= 0.8908 XZ= -2.1002 YZ= 0.1631 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7556 YYY= -0.4732 ZZZ= 0.0857 XYY= 0.1308 XXY= -4.9269 XXZ= -1.0531 XZZ= -4.0079 YZZ= 0.8153 YYZ= -0.1319 XYZ= -1.8092 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8445 YYYY= -212.9064 ZZZZ= -89.9954 XXXY= 11.2271 XXXZ= -30.2783 YYYX= -2.8059 YYYZ= -1.4229 ZZZX= -2.5769 ZZZY= 2.9703 XXYY= -148.5323 XXZZ= -145.8740 YYZZ= -50.9615 XXYZ= -1.3010 YYXZ= 0.0217 ZZXY= 3.3561 N-N= 2.176631735849D+02 E-N=-9.735430581934D+02 KE= 2.312809773673D+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,-1.672405512,-0.3955613734,-0.0048697051|C,-0.36 88579678,0.0388637083,0.6176053972|C,-0.225968034,1.5854261234,0.63530 96976|C,-1.2184914075,2.2310092509,1.5712400262|C,-2.1693024286,3.0651 498162,1.2061712325|C,-1.7717710545,-1.1711262151,-1.0637832607|H,0.78 10716212,1.8342019423,0.9592191565|H,-0.3102639545,-0.3272867816,1.639 5770272|H,0.4609178361,-0.3918499217,0.0682326393|H,-2.5606931648,-0.0 149383146,0.4661712886|H,-1.1146689265,1.9619619282,2.6091809207|H,-2. 724164934,-1.4460744968,-1.4757453196|H,-0.355492699,1.9666646414,-0.3 707307749|H,-2.8505069492,3.4934637942,1.9166628371|H,-2.3035991593,3. 3563640074,0.1806756244|H,-0.9057445656,-1.5655911891,-1.5633898369||V ersion=EM64W-G09RevD.01|State=1-A|HF=-231.6926612|RMSD=1.534e-009|RMSF =4.288e-006|Dipole=0.1045734,0.0314889,0.0776345|Quadrupole=0.9608086, -1.8145488,0.8537402,-1.1229789,-0.1163421,0.3583021|PG=C01 [X(C6H10)] ||@ QED = W**5 (WHICH WAS WHAT WE WANTED) Job cpu time: 0 days 0 hours 3 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 26 02:11:03 2016.