Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6284. 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 09-Nov-2015 ****************************************** %chk=H:\3rd Year Comp\react_anti.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; ---------- react_anti ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.40775 -1.3504 1.9339 C -1.92178 2.96648 -0.77154 C -0.87172 2.93604 0.08462 C 0.04213 1.69767 0.13859 C 0.01109 1.0982 1.55678 C 0.92495 -0.14017 1.61074 H 1.0427 -2.21082 1.97139 H -2.55673 3.8269 -0.80903 H -0.67759 3.77243 0.72311 H -0.30318 0.96867 -0.56442 H 0.3564 1.8272 2.25979 H 1.96825 -0.04506 1.39309 H 1.04397 1.98276 -0.10628 H -0.99074 0.81311 1.80164 H -0.63555 -1.44551 2.15155 H -2.11591 2.13009 -1.41002 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3552 estimate D2E/DX2 ! ! R2 R(1,7) 1.07 estimate D2E/DX2 ! ! R3 R(1,15) 1.07 estimate D2E/DX2 ! ! R4 R(2,3) 1.3552 estimate D2E/DX2 ! ! R5 R(2,8) 1.07 estimate D2E/DX2 ! ! R6 R(2,16) 1.07 estimate D2E/DX2 ! ! R7 R(3,4) 1.54 estimate D2E/DX2 ! ! R8 R(3,9) 1.07 estimate D2E/DX2 ! ! R9 R(4,5) 1.54 estimate D2E/DX2 ! ! R10 R(4,10) 1.07 estimate D2E/DX2 ! ! R11 R(4,13) 1.07 estimate D2E/DX2 ! ! R12 R(5,6) 1.54 estimate D2E/DX2 ! ! R13 R(5,11) 1.07 estimate D2E/DX2 ! ! R14 R(5,14) 1.07 estimate D2E/DX2 ! ! R15 R(6,12) 1.07 estimate D2E/DX2 ! ! A1 A(6,1,7) 120.0 estimate D2E/DX2 ! ! A2 A(6,1,15) 120.0 estimate D2E/DX2 ! ! A3 A(7,1,15) 120.0 estimate D2E/DX2 ! ! A4 A(3,2,8) 120.0 estimate D2E/DX2 ! ! A5 A(3,2,16) 120.0 estimate D2E/DX2 ! ! A6 A(8,2,16) 120.0 estimate D2E/DX2 ! ! A7 A(2,3,4) 120.0 estimate D2E/DX2 ! ! A8 A(2,3,9) 120.0 estimate D2E/DX2 ! ! A9 A(4,3,9) 120.0 estimate D2E/DX2 ! ! A10 A(3,4,5) 109.4712 estimate D2E/DX2 ! ! A11 A(3,4,10) 109.4712 estimate D2E/DX2 ! ! A12 A(3,4,13) 109.4712 estimate D2E/DX2 ! ! A13 A(5,4,10) 109.4712 estimate D2E/DX2 ! ! A14 A(5,4,13) 109.4712 estimate D2E/DX2 ! ! A15 A(10,4,13) 109.4712 estimate D2E/DX2 ! ! A16 A(4,5,6) 109.4712 estimate D2E/DX2 ! ! A17 A(4,5,11) 109.4712 estimate D2E/DX2 ! ! A18 A(4,5,14) 109.4712 estimate D2E/DX2 ! ! A19 A(6,5,11) 109.4712 estimate D2E/DX2 ! ! A20 A(6,5,14) 109.4712 estimate D2E/DX2 ! ! A21 A(11,5,14) 109.4712 estimate D2E/DX2 ! ! A22 A(1,6,5) 120.0 estimate D2E/DX2 ! ! A23 A(1,6,12) 120.0 estimate D2E/DX2 ! ! A24 A(5,6,12) 120.0 estimate D2E/DX2 ! ! D1 D(7,1,6,5) 179.9999 estimate D2E/DX2 ! ! D2 D(7,1,6,12) -0.0001 estimate D2E/DX2 ! ! D3 D(15,1,6,5) 0.0 estimate D2E/DX2 ! ! D4 D(15,1,6,12) -180.0 estimate D2E/DX2 ! ! D5 D(8,2,3,4) 180.0 estimate D2E/DX2 ! ! D6 D(8,2,3,9) 0.0 estimate D2E/DX2 ! ! D7 D(16,2,3,4) 0.0001 estimate D2E/DX2 ! ! D8 D(16,2,3,9) -179.9999 estimate D2E/DX2 ! ! D9 D(2,3,4,5) -120.0 estimate D2E/DX2 ! ! D10 D(2,3,4,10) 0.0 estimate D2E/DX2 ! ! D11 D(2,3,4,13) 120.0 estimate D2E/DX2 ! ! D12 D(9,3,4,5) 60.0 estimate D2E/DX2 ! ! D13 D(9,3,4,10) 180.0 estimate D2E/DX2 ! ! D14 D(9,3,4,13) -60.0 estimate D2E/DX2 ! ! D15 D(3,4,5,6) 180.0 estimate D2E/DX2 ! ! D16 D(3,4,5,11) -60.0 estimate D2E/DX2 ! ! D17 D(3,4,5,14) 60.0 estimate D2E/DX2 ! ! D18 D(10,4,5,6) 60.0 estimate D2E/DX2 ! ! D19 D(10,4,5,11) 180.0 estimate D2E/DX2 ! ! D20 D(10,4,5,14) -60.0 estimate D2E/DX2 ! ! D21 D(13,4,5,6) -60.0 estimate D2E/DX2 ! ! D22 D(13,4,5,11) 60.0 estimate D2E/DX2 ! ! D23 D(13,4,5,14) 180.0 estimate D2E/DX2 ! ! D24 D(4,5,6,1) -120.0 estimate D2E/DX2 ! ! D25 D(4,5,6,12) 60.0 estimate D2E/DX2 ! ! D26 D(11,5,6,1) 120.0 estimate D2E/DX2 ! ! D27 D(11,5,6,12) -60.0 estimate D2E/DX2 ! ! D28 D(14,5,6,1) 0.0 estimate D2E/DX2 ! ! D29 D(14,5,6,12) 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 0.407753 -1.350397 1.933901 2 6 0 -1.921783 2.966480 -0.771538 3 6 0 -0.871721 2.936039 0.084622 4 6 0 0.042134 1.697671 0.138587 5 6 0 0.011092 1.098197 1.556779 6 6 0 0.924947 -0.140171 1.610744 7 1 0 1.042704 -2.210822 1.971394 8 1 0 -2.556734 3.826905 -0.809033 9 1 0 -0.677595 3.772429 0.723110 10 1 0 -0.303177 0.968672 -0.564422 11 1 0 0.356403 1.827196 2.259788 12 1 0 1.968250 -0.045061 1.393090 13 1 0 1.043965 1.982762 -0.106276 14 1 0 -0.990739 0.813106 1.801642 15 1 0 -0.635550 -1.445508 2.151554 16 1 0 -2.115910 2.130089 -1.410024 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.601925 0.000000 3 C 4.840498 1.355200 0.000000 4 C 3.556339 2.509019 1.540000 0.000000 5 C 2.509019 3.556339 2.514809 1.540000 0.000000 6 C 1.355200 4.840498 3.875582 2.514809 1.540000 7 H 1.070000 6.566302 5.806472 4.431325 3.490808 8 H 6.566302 1.070000 2.105120 3.490808 4.431325 9 H 5.374695 2.105120 1.070000 2.272510 2.884581 10 H 3.482114 2.579538 2.148263 1.070000 2.148263 11 H 3.194673 3.959424 2.732978 2.148263 1.070000 12 H 2.105120 5.374695 4.320240 2.884581 2.272510 13 H 3.959424 3.194673 2.148263 1.070000 2.148263 14 H 2.579538 3.482114 2.732978 2.148263 1.070000 15 H 1.070000 5.446513 4.850355 3.793529 2.691159 16 H 5.446512 1.070000 2.105120 2.691159 3.793529 6 7 8 9 10 6 C 0.000000 7 H 2.105120 0.000000 8 H 5.806472 7.559158 0.000000 9 H 4.320240 6.349562 2.425200 0.000000 10 H 2.732978 4.283800 3.647992 3.107890 0.000000 11 H 2.148263 4.106065 4.680050 2.685975 3.024610 12 H 1.070000 2.425200 6.349562 4.692824 3.165262 13 H 2.732978 4.680049 4.106065 2.618121 1.747303 14 H 2.148263 3.647992 4.283801 3.165262 2.468846 15 H 2.105120 1.853294 6.344632 5.410091 3.649008 16 H 4.850354 6.344631 1.853294 3.052261 2.312993 11 12 13 14 15 11 H 0.000000 12 H 2.618121 0.000000 13 H 2.468846 2.685975 0.000000 14 H 1.747303 3.107890 3.024610 0.000000 15 H 3.421443 3.052261 4.435268 2.312993 0.000000 16 H 4.435267 5.410091 3.421444 3.649008 5.259392 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.800574 0.662869 0.046674 2 6 0 2.800574 0.662870 -0.046674 3 6 0 1.930438 -0.353530 0.168645 4 6 0 0.558221 -0.353530 -0.530367 5 6 0 -0.558221 -0.353531 0.530367 6 6 0 -1.930438 -0.353531 -0.168645 7 1 0 -3.753997 0.662871 -0.439005 8 1 0 3.753997 0.662870 0.439004 9 1 0 2.196846 -1.156030 0.824329 10 1 0 0.469363 0.520121 -1.141708 11 1 0 -0.469363 -1.227182 1.141708 12 1 0 -2.196846 -1.156031 -0.824329 13 1 0 0.469363 -1.227182 -1.141708 14 1 0 -0.469363 0.520121 1.141708 15 1 0 -2.534166 1.465370 0.702357 16 1 0 2.534165 1.465371 -0.702356 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6130096 1.4332399 1.3840153 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 212.3426938246 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= 9.58D-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=4722545. 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) = -231.684325027 A.U. after 11 cycles NFock= 11 Conv=0.82D-08 -V/T= 2.0025 ********************************************************************** 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 -- -11.17784 -11.17763 -11.16590 -11.16570 -11.16053 Alpha occ. eigenvalues -- -11.16053 -1.09392 -1.04175 -0.97005 -0.85820 Alpha occ. eigenvalues -- -0.76578 -0.75708 -0.65917 -0.63245 -0.59912 Alpha occ. eigenvalues -- -0.58699 -0.54980 -0.51218 -0.51208 -0.49528 Alpha occ. eigenvalues -- -0.45946 -0.36331 -0.34404 Alpha virt. eigenvalues -- 0.17765 0.18789 0.28420 0.29748 0.30254 Alpha virt. eigenvalues -- 0.30804 0.33161 0.35951 0.36925 0.37105 Alpha virt. eigenvalues -- 0.38893 0.38984 0.43981 0.49591 0.51478 Alpha virt. eigenvalues -- 0.58181 0.58537 0.87204 0.90336 0.95115 Alpha virt. eigenvalues -- 0.96326 0.97286 0.99361 0.99411 1.02496 Alpha virt. eigenvalues -- 1.07973 1.09863 1.10221 1.10436 1.12538 Alpha virt. eigenvalues -- 1.16521 1.19514 1.29520 1.32416 1.35351 Alpha virt. eigenvalues -- 1.37796 1.39211 1.39366 1.40760 1.41621 Alpha virt. eigenvalues -- 1.45441 1.46865 1.62118 1.65552 1.70780 Alpha virt. eigenvalues -- 1.75333 1.79263 1.99707 2.12535 2.21995 Alpha virt. eigenvalues -- 2.51379 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.212086 0.000001 -0.000059 0.001505 -0.084235 0.536476 2 C 0.000001 5.212086 0.536476 -0.084235 0.001505 -0.000059 3 C -0.000059 0.536476 5.284010 0.281202 -0.086864 0.004934 4 C 0.001505 -0.084235 0.281202 5.463445 0.225215 -0.086864 5 C -0.084235 0.001505 -0.086864 0.225215 5.463445 0.281202 6 C 0.536476 -0.000059 0.004934 -0.086864 0.281202 5.284010 7 H 0.393474 0.000000 0.000001 -0.000078 0.002712 -0.051577 8 H 0.000000 0.393474 -0.051577 0.002712 -0.000078 0.000001 9 H 0.000000 -0.038539 0.396729 -0.031830 -0.000240 -0.000043 10 H 0.000870 0.001028 -0.044697 0.390955 -0.044206 0.000557 11 H 0.000844 0.000127 -0.000174 -0.049671 0.384673 -0.046379 12 H -0.038539 0.000000 -0.000043 -0.000240 -0.031830 0.396729 13 H 0.000127 0.000844 -0.046379 0.384673 -0.049671 -0.000174 14 H 0.001028 0.000870 0.000557 -0.044206 0.390955 -0.044697 15 H 0.399619 0.000000 -0.000004 0.000080 -0.001929 -0.053525 16 H 0.000000 0.399619 -0.053525 -0.001929 0.000080 -0.000004 7 8 9 10 11 12 1 C 0.393474 0.000000 0.000000 0.000870 0.000844 -0.038539 2 C 0.000000 0.393474 -0.038539 0.001028 0.000127 0.000000 3 C 0.000001 -0.051577 0.396729 -0.044697 -0.000174 -0.000043 4 C -0.000078 0.002712 -0.031830 0.390955 -0.049671 -0.000240 5 C 0.002712 -0.000078 -0.000240 -0.044206 0.384673 -0.031830 6 C -0.051577 0.000001 -0.000043 0.000557 -0.046379 0.396729 7 H 0.465726 0.000000 0.000000 -0.000009 -0.000063 -0.001253 8 H 0.000000 0.465726 -0.001253 0.000096 0.000001 0.000000 9 H 0.000000 -0.001253 0.447267 0.001655 0.001240 0.000001 10 H -0.000009 0.000096 0.001655 0.479814 0.003190 0.000227 11 H -0.000063 0.000001 0.001240 0.003190 0.506312 0.000040 12 H -0.001253 0.000000 0.000001 0.000227 0.000040 0.447267 13 H 0.000001 -0.000063 0.000040 -0.021574 -0.001113 0.001240 14 H 0.000096 -0.000009 0.000227 -0.000924 -0.021574 0.001655 15 H -0.018869 0.000000 0.000000 0.000048 0.000093 0.001985 16 H 0.000000 -0.018869 0.001985 0.002105 0.000001 0.000000 13 14 15 16 1 C 0.000127 0.001028 0.399619 0.000000 2 C 0.000844 0.000870 0.000000 0.399619 3 C -0.046379 0.000557 -0.000004 -0.053525 4 C 0.384673 -0.044206 0.000080 -0.001929 5 C -0.049671 0.390955 -0.001929 0.000080 6 C -0.000174 -0.044697 -0.053525 -0.000004 7 H 0.000001 0.000096 -0.018869 0.000000 8 H -0.000063 -0.000009 0.000000 -0.018869 9 H 0.000040 0.000227 0.000000 0.001985 10 H -0.021574 -0.000924 0.000048 0.002105 11 H -0.001113 -0.021574 0.000093 0.000001 12 H 0.001240 0.001655 0.001985 0.000000 13 H 0.506312 0.003190 0.000001 0.000093 14 H 0.003190 0.479814 0.002105 0.000048 15 H 0.000001 0.002105 0.461799 0.000000 16 H 0.000093 0.000048 0.000000 0.461799 Mulliken charges: 1 1 C -0.423197 2 C -0.423197 3 C -0.220586 4 C -0.450737 5 C -0.450737 6 C -0.220586 7 H 0.209839 8 H 0.209839 9 H 0.222762 10 H 0.230866 11 H 0.222454 12 H 0.222762 13 H 0.222454 14 H 0.230866 15 H 0.208598 16 H 0.208598 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004760 2 C -0.004760 3 C 0.002176 4 C 0.002583 5 C 0.002583 6 C 0.002176 Electronic spatial extent (au): = 892.4953 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.2600 Z= 0.0000 Tot= 0.2600 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.6778 YY= -37.5253 ZZ= -40.1157 XY= 0.0000 XZ= 2.0689 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.5716 YY= 1.5810 ZZ= -1.0095 XY= 0.0000 XZ= 2.0689 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.7975 ZZZ= 0.0000 XYY= 0.0000 XXY= 4.3824 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8119 YYZ= 0.0000 XYZ= -6.0244 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.6676 YYYY= -127.2863 ZZZZ= -96.7450 XXXY= 0.0000 XXXZ= 43.4312 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 1.5970 ZZZY= 0.0000 XXYY= -187.1563 XXZZ= -194.2950 YYZZ= -33.8613 XXYZ= 0.0000 YYXZ= -2.0903 ZZXY= 0.0000 N-N= 2.123426938246D+02 E-N=-9.627529747836D+02 KE= 2.311164973864D+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 0.027159840 0.044536458 -0.014320336 2 6 0.039195329 0.005413819 0.036886875 3 6 -0.031669868 -0.019262778 -0.044471435 4 6 -0.017348695 0.025903237 0.015575589 5 6 0.026202626 -0.019238261 -0.012564411 6 6 -0.041198984 -0.035590792 0.019689678 7 1 -0.002981374 -0.004878496 0.001010326 8 1 -0.004520389 -0.000768627 -0.003561513 9 1 0.003952158 0.000327593 0.003517707 10 1 -0.001630921 -0.005156526 -0.006547811 11 1 0.002021259 0.008260234 0.007837787 12 1 0.002461683 0.004500559 -0.001336503 13 1 0.010942775 0.001498732 -0.003428890 14 1 -0.007569958 -0.001769633 0.003418704 15 1 -0.001122857 -0.004760593 0.001433835 16 1 -0.003892623 0.000985075 -0.003139604 ------------------------------------------------------------------- Cartesian Forces: Max 0.044536458 RMS 0.018011783 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042795010 RMS 0.009035590 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.43001761D-02 EMin= 2.36824116D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.04752609 RMS(Int)= 0.00160254 Iteration 2 RMS(Cart)= 0.00222682 RMS(Int)= 0.00010583 Iteration 3 RMS(Cart)= 0.00000304 RMS(Int)= 0.00010581 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010581 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.56096 -0.04280 0.00000 -0.07730 -0.07730 2.48365 R2 2.02201 0.00219 0.00000 0.00566 0.00566 2.02767 R3 2.02201 0.00181 0.00000 0.00468 0.00468 2.02669 R4 2.56096 -0.04280 0.00000 -0.07730 -0.07730 2.48365 R5 2.02201 0.00219 0.00000 0.00566 0.00566 2.02767 R6 2.02201 0.00181 0.00000 0.00468 0.00468 2.02669 R7 2.91018 -0.01214 0.00000 -0.04054 -0.04054 2.86964 R8 2.02201 0.00307 0.00000 0.00795 0.00795 2.02995 R9 2.91018 0.00814 0.00000 0.02718 0.02718 2.93736 R10 2.02201 0.00834 0.00000 0.02158 0.02158 2.04358 R11 2.02201 0.01143 0.00000 0.02956 0.02956 2.05157 R12 2.91018 -0.01214 0.00000 -0.04054 -0.04054 2.86964 R13 2.02201 0.01143 0.00000 0.02956 0.02956 2.05157 R14 2.02201 0.00834 0.00000 0.02158 0.02158 2.04358 R15 2.02201 0.00307 0.00000 0.00795 0.00795 2.02995 A1 2.09440 0.00402 0.00000 0.02306 0.02306 2.11745 A2 2.09440 0.00280 0.00000 0.01604 0.01604 2.11044 A3 2.09440 -0.00682 0.00000 -0.03910 -0.03910 2.05529 A4 2.09440 0.00402 0.00000 0.02306 0.02306 2.11745 A5 2.09440 0.00280 0.00000 0.01604 0.01604 2.11044 A6 2.09440 -0.00682 0.00000 -0.03910 -0.03910 2.05529 A7 2.09440 0.01511 0.00000 0.06449 0.06442 2.15881 A8 2.09440 -0.00319 0.00000 -0.00719 -0.00726 2.08713 A9 2.09440 -0.01192 0.00000 -0.05730 -0.05737 2.03703 A10 1.91063 0.00793 0.00000 0.03922 0.03909 1.94972 A11 1.91063 -0.00270 0.00000 -0.01089 -0.01099 1.89965 A12 1.91063 -0.00162 0.00000 -0.00026 -0.00042 1.91022 A13 1.91063 -0.00151 0.00000 -0.00416 -0.00420 1.90644 A14 1.91063 -0.00220 0.00000 -0.00674 -0.00697 1.90366 A15 1.91063 0.00012 0.00000 -0.01718 -0.01730 1.89333 A16 1.91063 0.00793 0.00000 0.03922 0.03909 1.94972 A17 1.91063 -0.00220 0.00000 -0.00674 -0.00697 1.90366 A18 1.91063 -0.00151 0.00000 -0.00416 -0.00420 1.90644 A19 1.91063 -0.00162 0.00000 -0.00026 -0.00042 1.91022 A20 1.91063 -0.00270 0.00000 -0.01089 -0.01099 1.89965 A21 1.91063 0.00012 0.00000 -0.01718 -0.01730 1.89333 A22 2.09440 0.01511 0.00000 0.06449 0.06442 2.15881 A23 2.09440 -0.00319 0.00000 -0.00719 -0.00726 2.08713 A24 2.09440 -0.01192 0.00000 -0.05730 -0.05737 2.03703 D1 3.14159 -0.00069 0.00000 -0.02080 -0.02098 3.12061 D2 0.00000 -0.00010 0.00000 0.00169 0.00187 0.00187 D3 0.00000 -0.00058 0.00000 -0.01819 -0.01837 -0.01837 D4 -3.14159 0.00001 0.00000 0.00430 0.00448 -3.13711 D5 3.14159 -0.00069 0.00000 -0.02080 -0.02098 3.12061 D6 0.00000 -0.00010 0.00000 0.00169 0.00187 0.00187 D7 0.00000 -0.00058 0.00000 -0.01819 -0.01837 -0.01837 D8 -3.14159 0.00001 0.00000 0.00430 0.00448 -3.13711 D9 -2.09440 0.00049 0.00000 0.02747 0.02744 -2.06696 D10 0.00000 0.00183 0.00000 0.03973 0.03957 0.03957 D11 2.09440 -0.00067 0.00000 0.01187 0.01170 2.10609 D12 1.04720 -0.00011 0.00000 0.00498 0.00519 1.05239 D13 3.14159 0.00124 0.00000 0.01724 0.01732 -3.12427 D14 -1.04720 -0.00127 0.00000 -0.01063 -0.01055 -1.05775 D15 3.14159 -0.00055 0.00000 -0.00437 -0.00434 3.13726 D16 -1.04720 0.00097 0.00000 0.01521 0.01521 -1.03198 D17 1.04720 -0.00116 0.00000 -0.01251 -0.01250 1.03470 D18 1.04720 -0.00116 0.00000 -0.01251 -0.01250 1.03470 D19 -3.14159 0.00035 0.00000 0.00706 0.00705 -3.13455 D20 -1.04720 -0.00177 0.00000 -0.02065 -0.02067 -1.06787 D21 -1.04720 0.00097 0.00000 0.01521 0.01521 -1.03198 D22 1.04720 0.00248 0.00000 0.03478 0.03476 1.08196 D23 3.14159 0.00035 0.00000 0.00706 0.00705 -3.13455 D24 -2.09440 0.00049 0.00000 0.02747 0.02744 -2.06696 D25 1.04720 -0.00011 0.00000 0.00498 0.00519 1.05239 D26 2.09440 -0.00067 0.00000 0.01187 0.01170 2.10609 D27 -1.04720 -0.00127 0.00000 -0.01063 -0.01055 -1.05775 D28 0.00000 0.00183 0.00000 0.03973 0.03957 0.03957 D29 3.14159 0.00124 0.00000 0.01724 0.01732 -3.12427 Item Value Threshold Converged? Maximum Force 0.042795 0.000450 NO RMS Force 0.009036 0.000300 NO Maximum Displacement 0.137119 0.001800 NO RMS Displacement 0.047939 0.001200 NO Predicted change in Energy=-7.526615D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443869 -1.351249 1.944720 2 6 0 -1.911351 3.002372 -0.766527 3 6 0 -0.871858 2.918917 0.033382 4 6 0 0.021273 1.694516 0.129035 5 6 0 0.000467 1.077651 1.555623 6 6 0 0.888882 -0.150301 1.649672 7 1 0 1.103360 -2.196814 1.982311 8 1 0 -2.528331 3.879938 -0.789661 9 1 0 -0.632611 3.742822 0.679802 10 1 0 -0.320751 0.956226 -0.583294 11 1 0 0.337392 1.823075 2.269379 12 1 0 1.932738 -0.008322 1.439619 13 1 0 1.040565 1.970012 -0.123489 14 1 0 -1.012826 0.795697 1.807027 15 1 0 -0.594667 -1.518068 2.154055 16 1 0 -2.172114 2.191116 -1.417736 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.643752 0.000000 3 C 4.859905 1.314293 0.000000 4 C 3.570992 2.499511 1.518549 0.000000 5 C 2.499511 3.570992 2.543311 1.554383 0.000000 6 C 1.314293 4.859905 3.890077 2.543311 1.518549 7 H 1.072997 6.608792 5.819838 4.443871 3.481458 8 H 6.608792 1.072997 2.084434 3.481458 4.443871 9 H 5.358021 2.067683 1.074205 2.219564 2.875932 10 H 3.507127 2.598134 2.129828 1.081418 2.166308 11 H 3.192660 3.957817 2.768183 2.167379 1.085645 12 H 2.067682 5.358021 4.290920 2.875932 2.219564 13 H 3.957817 3.192660 2.140652 1.085645 2.167379 14 H 2.598134 3.507127 2.770154 2.166308 1.081418 15 H 1.072477 5.540562 4.925538 3.847178 2.729480 16 H 5.540562 1.072477 2.079929 2.729480 3.847178 6 7 8 9 10 6 C 0.000000 7 H 2.084434 0.000000 8 H 5.819838 7.602626 0.000000 9 H 4.290920 6.323717 2.402473 0.000000 10 H 2.770154 4.307213 3.669345 3.075351 0.000000 11 H 2.140652 4.102270 4.669131 2.674526 3.053248 12 H 1.074205 2.402473 6.323717 4.607539 3.178167 13 H 2.768183 4.669130 4.102270 2.566641 1.758512 14 H 2.129828 3.669345 4.307213 3.178167 2.493666 15 H 2.079929 1.836706 6.445385 5.463682 3.700032 16 H 4.925538 6.445385 1.836706 3.029444 2.376719 11 12 13 14 15 11 H 0.000000 12 H 2.566642 0.000000 13 H 2.498372 2.674526 0.000000 14 H 1.758512 3.075351 3.053248 0.000000 15 H 3.470630 3.029444 4.475254 2.376719 0.000000 16 H 4.475254 5.463682 3.470630 3.700032 5.385543 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.821783 0.629702 0.022962 2 6 0 2.821783 0.629702 -0.022962 3 6 0 1.940565 -0.333033 0.131837 4 6 0 0.571987 -0.336091 -0.526172 5 6 0 -0.571988 -0.336092 0.526172 6 6 0 -1.940565 -0.333033 -0.131837 7 1 0 -3.771420 0.602132 -0.475787 8 1 0 3.771420 0.602132 0.475787 9 1 0 2.170957 -1.165154 0.770907 10 1 0 0.482322 0.542862 -1.149764 11 1 0 -0.475332 -1.215629 1.155216 12 1 0 -2.170957 -1.165154 -0.770908 13 1 0 0.475332 -1.215628 -1.155217 14 1 0 -0.482323 0.542861 1.149764 15 1 0 -2.612505 1.472326 0.652561 16 1 0 2.612505 1.472326 -0.652561 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2568968 1.4151409 1.3715140 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.0026060530 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= 9.32D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd Year Comp\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001221 0.000000 Ang= -0.14 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=4722459. 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) = -231.691999938 A.U. after 11 cycles NFock= 11 Conv=0.43D-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 0.001590780 0.000146600 -0.000694579 2 6 0.000150759 0.001164384 0.001286857 3 6 0.002986004 -0.005467678 0.001499467 4 6 -0.003505551 0.005405761 0.002654792 5 6 0.005249094 -0.004093262 -0.002061846 6 6 -0.003723021 0.004912876 -0.001750099 7 1 -0.001626213 -0.001357432 0.000966403 8 1 -0.001131152 -0.000718231 -0.001904144 9 1 0.002005338 0.000644590 0.001488848 10 1 0.001667816 -0.002084567 -0.000734227 11 1 -0.000777015 0.000906421 0.000281148 12 1 0.001557476 0.002037394 -0.000277188 13 1 0.000778127 -0.000905601 -0.000280772 14 1 -0.001847434 0.001949357 0.000673145 15 1 -0.000804637 -0.002985165 0.000625869 16 1 -0.002570372 0.000444555 -0.001773673 ------------------------------------------------------------------- Cartesian Forces: Max 0.005467678 RMS 0.002271648 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004320103 RMS 0.001711179 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.67D-03 DEPred=-7.53D-03 R= 1.02D+00 TightC=F SS= 1.41D+00 RLast= 2.29D-01 DXNew= 5.0454D-01 6.8713D-01 Trust test= 1.02D+00 RLast= 2.29D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01247 0.01259 Eigenvalues --- 0.02681 0.02681 0.02681 0.02690 0.04085 Eigenvalues --- 0.04095 0.05296 0.05346 0.09034 0.09050 Eigenvalues --- 0.12645 0.12656 0.14569 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16023 0.20778 0.21994 Eigenvalues --- 0.22001 0.22741 0.27667 0.28519 0.28855 Eigenvalues --- 0.36694 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37438 Eigenvalues --- 0.53930 0.61705 RFO step: Lambda=-1.13265375D-03 EMin= 2.36744043D-03 Quartic linear search produced a step of 0.05153. Iteration 1 RMS(Cart)= 0.05276885 RMS(Int)= 0.00132491 Iteration 2 RMS(Cart)= 0.00164739 RMS(Int)= 0.00004817 Iteration 3 RMS(Cart)= 0.00000142 RMS(Int)= 0.00004816 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48365 0.00432 -0.00398 0.00709 0.00310 2.48676 R2 2.02767 0.00010 0.00029 0.00038 0.00067 2.02834 R3 2.02669 0.00137 0.00024 0.00391 0.00416 2.03084 R4 2.48365 0.00432 -0.00398 0.00709 0.00310 2.48676 R5 2.02767 0.00010 0.00029 0.00038 0.00067 2.02834 R6 2.02669 0.00137 0.00024 0.00391 0.00416 2.03084 R7 2.86964 -0.00406 -0.00209 -0.01545 -0.01754 2.85210 R8 2.02995 0.00184 0.00041 0.00529 0.00570 2.03565 R9 2.93736 -0.00265 0.00140 -0.00934 -0.00794 2.92942 R10 2.04358 0.00138 0.00111 0.00422 0.00533 2.04891 R11 2.05157 0.00057 0.00152 0.00205 0.00358 2.05515 R12 2.86964 -0.00406 -0.00209 -0.01545 -0.01754 2.85210 R13 2.05157 0.00057 0.00152 0.00205 0.00358 2.05515 R14 2.04358 0.00138 0.00111 0.00422 0.00533 2.04891 R15 2.02995 0.00184 0.00041 0.00529 0.00570 2.03565 A1 2.11745 0.00117 0.00119 0.00787 0.00903 2.12649 A2 2.11044 0.00230 0.00083 0.01513 0.01593 2.12637 A3 2.05529 -0.00347 -0.00202 -0.02297 -0.02500 2.03029 A4 2.11745 0.00117 0.00119 0.00787 0.00903 2.12649 A5 2.11044 0.00230 0.00083 0.01513 0.01593 2.12637 A6 2.05529 -0.00347 -0.00202 -0.02297 -0.02500 2.03029 A7 2.15881 0.00307 0.00332 0.01548 0.01872 2.17754 A8 2.08713 0.00026 -0.00037 0.00443 0.00399 2.09112 A9 2.03703 -0.00332 -0.00296 -0.01948 -0.02250 2.01453 A10 1.94972 -0.00198 0.00201 -0.00683 -0.00483 1.94489 A11 1.89965 0.00220 -0.00057 0.02415 0.02357 1.92321 A12 1.91022 0.00074 -0.00002 0.00282 0.00276 1.91298 A13 1.90644 -0.00031 -0.00022 -0.00281 -0.00307 1.90337 A14 1.90366 0.00027 -0.00036 -0.00622 -0.00662 1.89705 A15 1.89333 -0.00090 -0.00089 -0.01131 -0.01230 1.88103 A16 1.94972 -0.00198 0.00201 -0.00683 -0.00483 1.94489 A17 1.90366 0.00027 -0.00036 -0.00622 -0.00662 1.89705 A18 1.90644 -0.00031 -0.00022 -0.00281 -0.00307 1.90337 A19 1.91022 0.00074 -0.00002 0.00282 0.00276 1.91298 A20 1.89965 0.00220 -0.00057 0.02415 0.02357 1.92321 A21 1.89333 -0.00090 -0.00089 -0.01131 -0.01230 1.88103 A22 2.15881 0.00307 0.00332 0.01548 0.01872 2.17754 A23 2.08713 0.00026 -0.00037 0.00443 0.00399 2.09112 A24 2.03703 -0.00332 -0.00296 -0.01948 -0.02250 2.01453 D1 3.12061 0.00050 -0.00108 0.02595 0.02495 -3.13763 D2 0.00187 0.00025 0.00010 0.00266 0.00268 0.00455 D3 -0.01837 0.00017 -0.00095 0.01354 0.01268 -0.00569 D4 -3.13711 -0.00008 0.00023 -0.00974 -0.00959 3.13648 D5 3.12061 0.00050 -0.00108 0.02595 0.02495 -3.13763 D6 0.00187 0.00025 0.00010 0.00266 0.00268 0.00455 D7 -0.01837 0.00017 -0.00095 0.01354 0.01268 -0.00569 D8 -3.13711 -0.00008 0.00023 -0.00974 -0.00959 3.13648 D9 -2.06696 -0.00008 0.00141 0.02021 0.02167 -2.04529 D10 0.03957 -0.00026 0.00204 0.02845 0.03054 0.07011 D11 2.10609 0.00037 0.00060 0.03056 0.03124 2.13733 D12 1.05239 0.00020 0.00027 0.04315 0.04335 1.09574 D13 -3.12427 0.00002 0.00089 0.05139 0.05223 -3.07205 D14 -1.05775 0.00065 -0.00054 0.05351 0.05292 -1.00482 D15 3.13726 0.00107 -0.00022 0.04788 0.04763 -3.09830 D16 -1.03198 0.00090 0.00078 0.04283 0.04359 -0.98839 D17 1.03470 -0.00022 -0.00064 0.02389 0.02326 1.05795 D18 1.03470 -0.00022 -0.00064 0.02389 0.02326 1.05795 D19 -3.13455 -0.00038 0.00036 0.01884 0.01922 -3.11533 D20 -1.06787 -0.00150 -0.00107 -0.00009 -0.00112 -1.06898 D21 -1.03198 0.00090 0.00078 0.04283 0.04359 -0.98839 D22 1.08196 0.00073 0.00179 0.03778 0.03956 1.12152 D23 -3.13455 -0.00038 0.00036 0.01884 0.01922 -3.11533 D24 -2.06696 -0.00008 0.00141 0.02021 0.02167 -2.04529 D25 1.05239 0.00020 0.00027 0.04315 0.04335 1.09574 D26 2.10609 0.00037 0.00060 0.03056 0.03124 2.13733 D27 -1.05775 0.00065 -0.00054 0.05351 0.05292 -1.00482 D28 0.03957 -0.00026 0.00204 0.02845 0.03054 0.07011 D29 -3.12427 0.00002 0.00089 0.05139 0.05223 -3.07205 Item Value Threshold Converged? Maximum Force 0.004320 0.000450 NO RMS Force 0.001711 0.000300 NO Maximum Displacement 0.159336 0.001800 NO RMS Displacement 0.053199 0.001200 NO Predicted change in Energy=-6.181091D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.470935 -1.355690 1.935627 2 6 0 -1.913890 3.025276 -0.749093 3 6 0 -0.854290 2.906447 0.022148 4 6 0 0.004364 1.669115 0.120163 5 6 0 -0.029044 1.068107 1.548708 6 6 0 0.876497 -0.133929 1.662669 7 1 0 1.157861 -2.177160 2.009144 8 1 0 -2.489602 3.930465 -0.784788 9 1 0 -0.548293 3.732056 0.642746 10 1 0 -0.335653 0.920663 -0.586786 11 1 0 0.287336 1.831647 2.255565 12 1 0 1.924044 0.059369 1.502394 13 1 0 1.033199 1.918215 -0.129204 14 1 0 -1.048878 0.792903 1.793190 15 1 0 -0.565283 -1.584208 2.105804 16 1 0 -2.245263 2.224312 -1.384370 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.664625 0.000000 3 C 4.856278 1.315935 0.000000 4 C 3.558517 2.504890 1.509266 0.000000 5 C 2.504890 3.558517 2.528025 1.550183 0.000000 6 C 1.315935 4.856278 3.864042 2.528025 1.509266 7 H 1.073352 6.641451 5.817213 4.437639 3.486044 8 H 6.641451 1.073352 2.091412 3.486044 4.437639 9 H 5.347479 2.074032 1.077222 2.198693 2.861296 10 H 3.492125 2.635635 2.140823 1.084237 2.162426 11 H 3.208611 3.911281 2.728857 2.160193 1.087537 12 H 2.074032 5.347479 4.244539 2.861296 2.198693 13 H 3.911280 3.208611 2.135913 1.087537 2.160193 14 H 2.635635 3.492125 2.764331 2.162426 1.084237 15 H 1.074676 5.587175 4.958945 3.853749 2.762731 16 H 5.587175 1.074676 2.092464 2.762731 3.853749 6 7 8 9 10 6 C 0.000000 7 H 2.091412 0.000000 8 H 5.817213 7.642848 0.000000 9 H 4.244539 6.300544 2.417829 0.000000 10 H 2.764331 4.308822 3.706428 3.075857 0.000000 11 H 2.135913 4.109632 4.621706 2.628882 3.049093 12 H 1.077222 2.417829 6.300544 4.509997 3.195736 13 H 2.728857 4.621706 4.109632 2.527261 1.754494 14 H 2.140823 3.706428 4.308822 3.195736 2.487830 15 H 2.092464 1.824872 6.516912 5.513937 3.684719 16 H 4.958945 6.516912 1.824872 3.043386 2.445864 11 12 13 14 15 11 H 0.000000 12 H 2.527261 0.000000 13 H 2.500186 2.628882 0.000000 14 H 1.754494 3.075857 3.049093 0.000000 15 H 3.523841 3.043386 4.451671 2.445864 0.000000 16 H 4.451671 5.513937 3.523841 3.684719 5.432171 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.832306 0.611440 0.006190 2 6 0 2.832306 0.611440 -0.006190 3 6 0 1.929030 -0.338750 0.107464 4 6 0 0.562737 -0.308343 -0.533005 5 6 0 -0.562737 -0.308343 0.533005 6 6 0 -1.929030 -0.338750 -0.107464 7 1 0 -3.792702 0.539315 -0.467648 8 1 0 3.792702 0.539315 0.467648 9 1 0 2.145874 -1.216553 0.692996 10 1 0 0.460734 0.573551 -1.155443 11 1 0 -0.439037 -1.180745 1.170461 12 1 0 -2.145874 -1.216553 -0.692997 13 1 0 0.439037 -1.180744 -1.170461 14 1 0 -0.460734 0.573551 1.155443 15 1 0 -2.652176 1.498352 0.585732 16 1 0 2.652176 1.498352 -0.585731 --------------------------------------------------------------------- Rotational constants (GHZ): 12.5659936 1.4142237 1.3722510 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2067377359 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= 9.16D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd Year Comp\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000522 0.000000 Ang= 0.06 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=4722405. 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) = -231.692561920 A.U. after 11 cycles NFock= 11 Conv=0.33D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000097459 -0.000166565 0.000205902 2 6 -0.000047407 0.000204239 -0.000188884 3 6 0.001462259 0.000285072 -0.000798769 4 6 -0.000619659 -0.000082414 -0.000529976 5 6 -0.000405038 -0.000688945 0.000181488 6 6 0.000208288 0.000972464 0.001366891 7 1 -0.000060032 -0.000141402 -0.000490651 8 1 -0.000336253 -0.000156909 0.000355881 9 1 -0.000420083 -0.000037017 0.000053357 10 1 0.000366079 0.000241371 0.000186596 11 1 -0.000146466 -0.000490982 -0.000037583 12 1 -0.000090880 -0.000347620 -0.000227122 13 1 -0.000482245 0.000017710 -0.000176232 14 1 0.000360578 0.000305635 0.000060529 15 1 0.000075803 0.000051906 -0.000057291 16 1 0.000037599 0.000033461 0.000095862 ------------------------------------------------------------------- Cartesian Forces: Max 0.001462259 RMS 0.000435724 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001118658 RMS 0.000263882 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -5.62D-04 DEPred=-6.18D-04 R= 9.09D-01 TightC=F SS= 1.41D+00 RLast= 1.92D-01 DXNew= 8.4853D-01 5.7644D-01 Trust test= 9.09D-01 RLast= 1.92D-01 DXMaxT set to 5.76D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.01262 0.01353 Eigenvalues --- 0.02681 0.02682 0.02682 0.02780 0.04031 Eigenvalues --- 0.04085 0.05231 0.05368 0.08974 0.09111 Eigenvalues --- 0.12324 0.12629 0.14719 0.16000 0.16000 Eigenvalues --- 0.16000 0.16020 0.16106 0.20549 0.21960 Eigenvalues --- 0.22000 0.22723 0.27434 0.28519 0.29360 Eigenvalues --- 0.37038 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37260 0.37461 Eigenvalues --- 0.53930 0.61613 RFO step: Lambda=-1.12179842D-04 EMin= 2.36597051D-03 Quartic linear search produced a step of -0.04865. Iteration 1 RMS(Cart)= 0.02022312 RMS(Int)= 0.00022154 Iteration 2 RMS(Cart)= 0.00045560 RMS(Int)= 0.00003700 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00003700 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48676 0.00013 -0.00015 0.00099 0.00084 2.48759 R2 2.02834 0.00004 -0.00003 0.00016 0.00012 2.02846 R3 2.03084 -0.00009 -0.00020 0.00028 0.00008 2.03092 R4 2.48676 0.00013 -0.00015 0.00099 0.00084 2.48759 R5 2.02834 0.00004 -0.00003 0.00016 0.00012 2.02846 R6 2.03084 -0.00009 -0.00020 0.00028 0.00008 2.03092 R7 2.85210 -0.00010 0.00085 -0.00243 -0.00158 2.85052 R8 2.03565 -0.00012 -0.00028 0.00041 0.00013 2.03579 R9 2.92942 0.00112 0.00039 0.00259 0.00297 2.93240 R10 2.04891 -0.00040 -0.00026 -0.00044 -0.00069 2.04822 R11 2.05515 -0.00041 -0.00017 -0.00072 -0.00090 2.05425 R12 2.85210 -0.00010 0.00085 -0.00243 -0.00158 2.85052 R13 2.05515 -0.00041 -0.00017 -0.00072 -0.00090 2.05425 R14 2.04891 -0.00040 -0.00026 -0.00044 -0.00069 2.04822 R15 2.03565 -0.00012 -0.00028 0.00041 0.00013 2.03579 A1 2.12649 0.00007 -0.00044 0.00156 0.00108 2.12757 A2 2.12637 -0.00008 -0.00078 0.00159 0.00078 2.12715 A3 2.03029 0.00001 0.00122 -0.00303 -0.00184 2.02844 A4 2.12649 0.00007 -0.00044 0.00156 0.00108 2.12757 A5 2.12637 -0.00008 -0.00078 0.00159 0.00078 2.12715 A6 2.03029 0.00001 0.00122 -0.00303 -0.00184 2.02844 A7 2.17754 0.00005 -0.00091 0.00238 0.00135 2.17888 A8 2.09112 -0.00031 -0.00019 -0.00130 -0.00161 2.08951 A9 2.01453 0.00026 0.00109 -0.00110 -0.00012 2.01440 A10 1.94489 0.00017 0.00023 0.00039 0.00063 1.94552 A11 1.92321 0.00011 -0.00115 0.00475 0.00360 1.92682 A12 1.91298 -0.00030 -0.00013 -0.00238 -0.00251 1.91046 A13 1.90337 -0.00010 0.00015 -0.00015 0.00000 1.90336 A14 1.89705 0.00023 0.00032 0.00084 0.00117 1.89821 A15 1.88103 -0.00011 0.00060 -0.00363 -0.00303 1.87800 A16 1.94489 0.00017 0.00023 0.00039 0.00063 1.94552 A17 1.89705 0.00023 0.00032 0.00084 0.00117 1.89821 A18 1.90337 -0.00010 0.00015 -0.00015 0.00000 1.90336 A19 1.91298 -0.00030 -0.00013 -0.00238 -0.00251 1.91046 A20 1.92321 0.00011 -0.00115 0.00475 0.00360 1.92682 A21 1.88103 -0.00011 0.00060 -0.00363 -0.00303 1.87800 A22 2.17754 0.00005 -0.00091 0.00238 0.00135 2.17888 A23 2.09112 -0.00031 -0.00019 -0.00130 -0.00161 2.08951 A24 2.01453 0.00026 0.00109 -0.00110 -0.00012 2.01440 D1 -3.13763 -0.00066 -0.00121 -0.02855 -0.02976 3.11580 D2 0.00455 -0.00022 -0.00013 0.00100 0.00086 0.00541 D3 -0.00569 -0.00019 -0.00062 -0.01338 -0.01400 -0.01969 D4 3.13648 0.00025 0.00047 0.01616 0.01662 -3.13008 D5 -3.13763 -0.00066 -0.00121 -0.02855 -0.02976 3.11580 D6 0.00455 -0.00022 -0.00013 0.00100 0.00086 0.00541 D7 -0.00569 -0.00019 -0.00062 -0.01338 -0.01400 -0.01969 D8 3.13648 0.00025 0.00047 0.01616 0.01662 -3.13008 D9 -2.04529 0.00029 -0.00105 0.03310 0.03205 -2.01324 D10 0.07011 0.00035 -0.00149 0.03641 0.03493 0.10503 D11 2.13733 0.00010 -0.00152 0.03337 0.03185 2.16918 D12 1.09574 -0.00013 -0.00211 0.00472 0.00261 1.09835 D13 -3.07205 -0.00007 -0.00254 0.00803 0.00549 -3.06656 D14 -1.00482 -0.00032 -0.00258 0.00499 0.00241 -1.00241 D15 -3.09830 0.00023 -0.00232 0.02132 0.01900 -3.07930 D16 -0.98839 0.00011 -0.00212 0.01916 0.01704 -0.97135 D17 1.05795 0.00005 -0.00113 0.01520 0.01407 1.07202 D18 1.05795 0.00005 -0.00113 0.01520 0.01407 1.07202 D19 -3.11533 -0.00007 -0.00094 0.01304 0.01211 -3.10322 D20 -1.06898 -0.00013 0.00005 0.00909 0.00914 -1.05984 D21 -0.98839 0.00011 -0.00212 0.01916 0.01704 -0.97135 D22 1.12152 -0.00002 -0.00192 0.01700 0.01507 1.13659 D23 -3.11533 -0.00007 -0.00094 0.01304 0.01211 -3.10322 D24 -2.04529 0.00029 -0.00105 0.03310 0.03205 -2.01324 D25 1.09574 -0.00013 -0.00211 0.00472 0.00261 1.09835 D26 2.13733 0.00010 -0.00152 0.03337 0.03185 2.16918 D27 -1.00482 -0.00032 -0.00258 0.00499 0.00241 -1.00241 D28 0.07011 0.00035 -0.00149 0.03641 0.03493 0.10503 D29 -3.07205 -0.00007 -0.00254 0.00803 0.00549 -3.06656 Item Value Threshold Converged? Maximum Force 0.001119 0.000450 NO RMS Force 0.000264 0.000300 YES Maximum Displacement 0.061851 0.001800 NO RMS Displacement 0.020308 0.001200 NO Predicted change in Energy=-5.817739D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.472104 -1.352250 1.929188 2 6 0 -1.913194 3.023239 -0.742019 3 6 0 -0.836500 2.907799 0.006480 4 6 0 0.007076 1.662148 0.116484 5 6 0 -0.036255 1.071688 1.550858 6 6 0 0.874732 -0.123218 1.683786 7 1 0 1.161021 -2.173067 1.991455 8 1 0 -2.492494 3.926573 -0.767007 9 1 0 -0.520910 3.735571 0.619467 10 1 0 -0.335099 0.910920 -0.585902 11 1 0 0.270371 1.841002 2.255017 12 1 0 1.922948 0.075644 1.534613 13 1 0 1.038146 1.899813 -0.132743 14 1 0 -1.057135 0.796847 1.789686 15 1 0 -0.565739 -1.591416 2.073074 16 1 0 -2.265033 2.216294 -1.358518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.654193 0.000000 3 C 4.853582 1.316378 0.000000 4 C 3.548061 2.505401 1.508432 0.000000 5 C 2.505401 3.548061 2.529189 1.551757 0.000000 6 C 1.316378 4.853582 3.863771 2.529189 1.508432 7 H 1.073417 6.627540 5.809080 4.422214 3.486550 8 H 6.627540 1.073417 2.092487 3.486550 4.422214 9 H 5.346716 2.073528 1.077292 2.197918 2.863329 10 H 3.478389 2.641335 2.142392 1.083869 2.163538 11 H 3.216165 3.892027 2.723809 2.162091 1.087062 12 H 2.073528 5.346716 4.239203 2.863329 2.197918 13 H 3.892027 3.216165 2.133006 1.087062 2.162091 14 H 2.641335 3.478389 2.772114 2.163538 1.083869 15 H 1.074719 5.570945 4.958533 3.839536 2.764993 16 H 5.570945 1.074719 2.093348 2.764993 3.839536 6 7 8 9 10 6 C 0.000000 7 H 2.092487 0.000000 8 H 5.809080 7.626461 0.000000 9 H 4.239203 6.294700 2.417837 0.000000 10 H 2.772114 4.288604 3.712320 3.076702 0.000000 11 H 2.133006 4.120130 4.595178 2.624984 3.049995 12 H 1.077292 2.417837 6.294700 4.494998 3.208278 13 H 2.723809 4.595178 4.120130 2.523189 1.751875 14 H 2.142392 3.712320 4.288604 3.208278 2.485512 15 H 2.093348 1.823918 6.498204 5.521936 3.658556 16 H 4.958533 6.498204 1.823918 3.043450 2.454706 11 12 13 14 15 11 H 0.000000 12 H 2.523189 0.000000 13 H 2.508851 2.624984 0.000000 14 H 1.751875 3.076702 3.049995 0.000000 15 H 3.537467 3.043450 4.430209 2.454706 0.000000 16 H 4.430209 5.521936 3.537468 3.658556 5.400193 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -2.827096 0.612118 -0.001161 2 6 0 2.827096 0.612118 0.001160 3 6 0 1.929895 -0.347255 0.087669 4 6 0 0.558365 -0.303537 -0.538717 5 6 0 -0.558365 -0.303537 0.538717 6 6 0 -1.929895 -0.347255 -0.087669 7 1 0 -3.782132 0.541029 -0.486010 8 1 0 3.782132 0.541029 0.486010 9 1 0 2.147501 -1.231714 0.662940 10 1 0 0.453461 0.580434 -1.157072 11 1 0 -0.425316 -1.171063 1.180123 12 1 0 -2.147501 -1.231714 -0.662940 13 1 0 0.425316 -1.171063 -1.180123 14 1 0 -0.453461 0.580434 1.157072 15 1 0 -2.642551 1.513357 0.554477 16 1 0 2.642551 1.513357 -0.554477 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4992161 1.4183687 1.3752447 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2545589039 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= 9.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rd Year Comp\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000391 0.000000 Ang= 0.04 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=4722433. 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) = -231.692578606 A.U. after 10 cycles NFock= 10 Conv=0.70D-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 -0.000089509 0.000062397 -0.000508672 2 6 -0.000166725 -0.000255281 0.000421535 3 6 -0.001149215 -0.000196707 0.000965467 4 6 0.000808741 -0.000146978 -0.000982327 5 6 -0.000375978 0.000472748 0.001129501 6 6 -0.000002701 -0.000670420 -0.001357208 7 1 0.000168099 0.000180719 0.000327728 8 1 0.000325975 0.000191205 -0.000159702 9 1 0.000111392 0.000140259 -0.000531092 10 1 -0.000100798 0.000146491 0.000124885 11 1 -0.000109918 0.000159949 -0.000119853 12 1 -0.000068169 -0.000107723 0.000545787 13 1 0.000073927 -0.000187042 0.000107614 14 1 0.000162555 -0.000100001 -0.000103883 15 1 0.000060425 0.000275788 0.000231699 16 1 0.000351898 0.000034596 -0.000091477 ------------------------------------------------------------------- Cartesian Forces: Max 0.001357208 RMS 0.000452672 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000517531 RMS 0.000227177 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -1.67D-05 DEPred=-5.82D-05 R= 2.87D-01 Trust test= 2.87D-01 RLast= 1.07D-01 DXMaxT set to 5.76D-01 ITU= 0 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00240 0.01262 0.01742 Eigenvalues --- 0.02639 0.02681 0.02681 0.03578 0.04072 Eigenvalues --- 0.04434 0.05224 0.05362 0.08986 0.09153 Eigenvalues --- 0.12608 0.12637 0.14777 0.15996 0.16000 Eigenvalues --- 0.16000 0.16009 0.16084 0.20198 0.21954 Eigenvalues --- 0.22001 0.23230 0.27303 0.28519 0.29333 Eigenvalues --- 0.36985 0.37225 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37237 0.37401 Eigenvalues --- 0.53930 0.61445 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.11519641D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.58541 0.41459 Iteration 1 RMS(Cart)= 0.00538517 RMS(Int)= 0.00002776 Iteration 2 RMS(Cart)= 0.00004307 RMS(Int)= 0.00000901 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000901 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48759 -0.00052 -0.00035 -0.00025 -0.00060 2.48700 R2 2.02846 -0.00001 -0.00005 0.00003 -0.00002 2.02844 R3 2.03092 -0.00009 -0.00003 -0.00022 -0.00026 2.03067 R4 2.48759 -0.00052 -0.00035 -0.00025 -0.00060 2.48700 R5 2.02846 -0.00001 -0.00005 0.00003 -0.00002 2.02844 R6 2.03092 -0.00009 -0.00003 -0.00022 -0.00026 2.03067 R7 2.85052 0.00018 0.00065 0.00010 0.00075 2.85127 R8 2.03579 -0.00016 -0.00005 -0.00036 -0.00041 2.03538 R9 2.93240 0.00004 -0.00123 0.00184 0.00061 2.93300 R10 2.04822 -0.00015 0.00029 -0.00074 -0.00045 2.04777 R11 2.05425 0.00000 0.00037 -0.00054 -0.00017 2.05408 R12 2.85052 0.00018 0.00065 0.00010 0.00075 2.85127 R13 2.05425 0.00000 0.00037 -0.00054 -0.00017 2.05408 R14 2.04822 -0.00015 0.00029 -0.00074 -0.00045 2.04777 R15 2.03579 -0.00016 -0.00005 -0.00036 -0.00041 2.03538 A1 2.12757 -0.00009 -0.00045 -0.00006 -0.00051 2.12706 A2 2.12715 -0.00017 -0.00032 -0.00071 -0.00104 2.12612 A3 2.02844 0.00027 0.00076 0.00079 0.00155 2.03000 A4 2.12757 -0.00009 -0.00045 -0.00006 -0.00051 2.12706 A5 2.12715 -0.00017 -0.00032 -0.00071 -0.00104 2.12612 A6 2.02844 0.00027 0.00076 0.00079 0.00155 2.03000 A7 2.17888 -0.00022 -0.00056 -0.00037 -0.00090 2.17798 A8 2.08951 -0.00007 0.00067 -0.00121 -0.00051 2.08900 A9 2.01440 0.00029 0.00005 0.00159 0.00167 2.01607 A10 1.94552 -0.00046 -0.00026 -0.00088 -0.00114 1.94438 A11 1.92682 0.00000 -0.00149 0.00009 -0.00140 1.92541 A12 1.91046 0.00037 0.00104 0.00075 0.00179 1.91225 A13 1.90336 0.00013 0.00000 -0.00038 -0.00038 1.90298 A14 1.89821 0.00001 -0.00048 0.00104 0.00056 1.89877 A15 1.87800 -0.00002 0.00125 -0.00060 0.00066 1.87866 A16 1.94552 -0.00046 -0.00026 -0.00088 -0.00114 1.94438 A17 1.89821 0.00001 -0.00048 0.00104 0.00056 1.89877 A18 1.90336 0.00013 0.00000 -0.00038 -0.00038 1.90298 A19 1.91046 0.00037 0.00104 0.00075 0.00179 1.91225 A20 1.92682 0.00000 -0.00149 0.00009 -0.00140 1.92541 A21 1.87800 -0.00002 0.00125 -0.00060 0.00066 1.87866 A22 2.17888 -0.00022 -0.00056 -0.00037 -0.00090 2.17798 A23 2.08951 -0.00007 0.00067 -0.00121 -0.00051 2.08900 A24 2.01440 0.00029 0.00005 0.00159 0.00167 2.01607 D1 3.11580 0.00051 0.01234 -0.00086 0.01147 3.12728 D2 0.00541 0.00013 -0.00036 -0.00138 -0.00173 0.00368 D3 -0.01969 -0.00005 0.00580 -0.00418 0.00162 -0.01807 D4 -3.13008 -0.00043 -0.00689 -0.00470 -0.01159 3.14152 D5 3.11580 0.00051 0.01234 -0.00086 0.01147 3.12728 D6 0.00541 0.00013 -0.00036 -0.00138 -0.00173 0.00368 D7 -0.01969 -0.00005 0.00580 -0.00418 0.00162 -0.01807 D8 -3.13008 -0.00043 -0.00689 -0.00470 -0.01159 3.14152 D9 -2.01324 -0.00012 -0.01329 0.01494 0.00165 -2.01159 D10 0.10503 -0.00027 -0.01448 0.01393 -0.00056 0.10448 D11 2.16918 -0.00007 -0.01320 0.01371 0.00050 2.16968 D12 1.09835 0.00024 -0.00108 0.01541 0.01433 1.11268 D13 -3.06656 0.00009 -0.00227 0.01439 0.01212 -3.05444 D14 -1.00241 0.00029 -0.00100 0.01417 0.01318 -0.98923 D15 -3.07930 -0.00027 -0.00788 0.00177 -0.00611 -3.08541 D16 -0.97135 -0.00010 -0.00706 0.00283 -0.00423 -0.97559 D17 1.07202 -0.00006 -0.00583 0.00249 -0.00334 1.06868 D18 1.07202 -0.00006 -0.00583 0.00249 -0.00334 1.06868 D19 -3.10322 0.00011 -0.00502 0.00355 -0.00146 -3.10468 D20 -1.05984 0.00016 -0.00379 0.00321 -0.00058 -1.06042 D21 -0.97135 -0.00010 -0.00706 0.00283 -0.00423 -0.97559 D22 1.13659 0.00006 -0.00625 0.00390 -0.00235 1.13424 D23 -3.10322 0.00011 -0.00502 0.00355 -0.00146 -3.10468 D24 -2.01324 -0.00012 -0.01329 0.01494 0.00165 -2.01159 D25 1.09835 0.00024 -0.00108 0.01541 0.01433 1.11268 D26 2.16918 -0.00007 -0.01320 0.01371 0.00050 2.16968 D27 -1.00241 0.00029 -0.00100 0.01417 0.01318 -0.98923 D28 0.10503 -0.00027 -0.01448 0.01393 -0.00056 0.10448 D29 -3.06656 0.00009 -0.00227 0.01439 0.01212 -3.05444 Item Value Threshold Converged? Maximum Force 0.000518 0.000450 NO RMS Force 0.000227 0.000300 YES Maximum Displacement 0.016138 0.001800 NO RMS Displacement 0.005402 0.001200 NO Predicted change in Energy=-2.298719D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.469162 -1.352786 1.923117 2 6 0 -1.916685 3.018934 -0.738137 3 6 0 -0.839024 2.907699 0.009054 4 6 0 0.008922 1.664383 0.117287 5 6 0 -0.033581 1.072855 1.551592 6 6 0 0.875206 -0.124662 1.680516 7 1 0 1.157091 -2.173812 1.992879 8 1 0 -2.493328 3.923733 -0.770051 9 1 0 -0.519608 3.741009 0.612094 10 1 0 -0.333136 0.913341 -0.584989 11 1 0 0.274270 1.840965 2.256389 12 1 0 1.925080 0.072790 1.543153 13 1 0 1.039404 1.903731 -0.132361 14 1 0 -1.054228 0.798092 1.790429 15 1 0 -0.569555 -1.588301 2.065697 16 1 0 -2.265948 2.209617 -1.352750 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.646811 0.000000 3 C 4.850436 1.316062 0.000000 4 C 3.546288 2.504899 1.508828 0.000000 5 C 2.504899 3.546288 2.528797 1.552077 0.000000 6 C 1.316062 4.850436 3.863624 2.528797 1.508828 7 H 1.073404 6.623530 5.808769 4.423560 3.486156 8 H 6.623530 1.073404 2.091900 3.486156 4.423560 9 H 5.351934 2.072761 1.077074 2.199216 2.870178 10 H 3.474135 2.639053 2.141559 1.083632 2.163366 11 H 3.217002 3.892952 2.725410 2.162718 1.086971 12 H 2.072761 5.351934 4.246227 2.870178 2.199216 13 H 3.892952 3.217002 2.134583 1.086971 2.162718 14 H 2.639053 3.474135 2.769486 2.163366 1.083632 15 H 1.074583 5.559034 4.951406 3.835478 2.762847 16 H 5.559034 1.074583 2.092353 2.762847 3.835478 6 7 8 9 10 6 C 0.000000 7 H 2.091900 0.000000 8 H 5.808769 7.624919 0.000000 9 H 4.246227 6.301031 2.416461 0.000000 10 H 2.769486 4.289137 3.709870 3.076277 0.000000 11 H 2.134583 4.119132 4.599658 2.635168 3.050059 12 H 1.077074 2.416461 6.301031 4.505463 3.214818 13 H 2.725410 4.599658 4.119132 2.521968 1.752031 14 H 2.141559 3.709870 4.289137 3.214818 2.485129 15 H 2.092353 1.824673 6.490369 5.524220 3.652430 16 H 4.951406 6.490369 1.824673 3.042282 2.450623 11 12 13 14 15 11 H 0.000000 12 H 2.521968 0.000000 13 H 2.509083 2.635168 0.000000 14 H 1.752031 3.076277 3.050059 0.000000 15 H 3.536704 3.042282 4.428826 2.450623 0.000000 16 H 4.428826 5.524220 3.536704 3.652430 5.384024 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Omega: Change in point group or standard orientation. Old FWG=C01 [X(C6H10)] New FWG=C02 [X(C6H10)] Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.504438 -2.777978 0.615731 2 6 0 0.504438 2.777978 0.615731 3 6 0 0.430975 1.883124 -0.346484 4 6 0 -0.430975 0.645365 -0.307027 5 6 0 0.430975 -0.645365 -0.307027 6 6 0 -0.430975 -1.883124 -0.346484 7 1 0 -1.144569 -3.636593 0.543560 8 1 0 1.144569 3.636593 0.543560 9 1 0 1.028326 2.004331 -1.234499 10 1 0 -1.058045 0.651543 0.576717 11 1 0 1.085145 -0.629552 -1.174966 12 1 0 -1.028326 -2.004331 -1.234499 13 1 0 -1.085145 0.629552 -1.174966 14 1 0 1.058045 -0.651543 0.576717 15 1 0 0.076000 -2.690939 1.515867 16 1 0 -0.076000 2.690939 1.515867 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4485568 1.4205777 1.3765177 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.2795677009 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.542625 -0.542625 -0.453386 -0.453386 Ang=-114.28 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692601772 A.U. after 10 cycles NFock= 10 Conv=0.17D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000057646 -0.000066135 0.000077702 2 6 -0.000038655 -0.000006358 -0.000110452 3 6 0.000013257 0.000056732 0.000123234 4 6 0.000112907 0.000068523 -0.000272996 5 6 -0.000027731 -0.000004404 0.000301963 6 6 0.000103097 0.000030856 -0.000083663 7 1 0.000016855 0.000031133 -0.000018956 8 1 0.000023380 -0.000000845 0.000032639 9 1 -0.000027781 -0.000014468 0.000003109 10 1 -0.000059728 -0.000029344 0.000051582 11 1 0.000000472 0.000039699 -0.000088499 12 1 -0.000016937 -0.000019194 -0.000018317 13 1 -0.000000165 -0.000039467 0.000088604 14 1 -0.000016684 -0.000028177 -0.000077568 15 1 -0.000021563 0.000019934 -0.000041669 16 1 -0.000003079 -0.000038484 0.000033289 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301963 RMS 0.000077992 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000092052 RMS 0.000038764 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.32D-05 DEPred=-2.30D-05 R= 1.01D+00 TightC=F SS= 1.41D+00 RLast= 4.17D-02 DXNew= 9.6946D-01 1.2516D-01 Trust test= 1.01D+00 RLast= 4.17D-02 DXMaxT set to 5.76D-01 ITU= 1 0 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00240 0.01260 0.01746 Eigenvalues --- 0.02681 0.02681 0.02713 0.03836 0.04081 Eigenvalues --- 0.04387 0.05281 0.05364 0.08975 0.09016 Eigenvalues --- 0.12575 0.12629 0.14836 0.15965 0.15999 Eigenvalues --- 0.16000 0.16000 0.16048 0.20698 0.21954 Eigenvalues --- 0.22000 0.22425 0.27485 0.28519 0.29226 Eigenvalues --- 0.36801 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37235 0.37243 0.37403 Eigenvalues --- 0.53930 0.62371 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.16334533D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.98356 0.00297 0.01347 Iteration 1 RMS(Cart)= 0.00286789 RMS(Int)= 0.00000205 Iteration 2 RMS(Cart)= 0.00000357 RMS(Int)= 0.00000022 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000022 ClnCor: largest displacement from symmetrization is 5.15D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48700 0.00004 0.00000 0.00007 0.00007 2.48707 R2 2.02844 -0.00001 0.00000 -0.00004 -0.00004 2.02840 R3 2.03067 0.00001 0.00000 0.00001 0.00001 2.03068 R4 2.48700 0.00004 0.00000 0.00007 0.00007 2.48707 R5 2.02844 -0.00001 0.00000 -0.00004 -0.00004 2.02840 R6 2.03067 0.00001 0.00000 0.00001 0.00001 2.03068 R7 2.85127 0.00001 0.00001 0.00009 0.00010 2.85137 R8 2.03538 -0.00002 0.00000 -0.00008 -0.00008 2.03530 R9 2.93300 0.00005 -0.00005 0.00026 0.00021 2.93321 R10 2.04777 0.00001 0.00002 -0.00004 -0.00003 2.04774 R11 2.05408 -0.00003 0.00001 -0.00012 -0.00011 2.05397 R12 2.85127 0.00001 0.00001 0.00009 0.00010 2.85137 R13 2.05408 -0.00003 0.00001 -0.00012 -0.00011 2.05397 R14 2.04777 0.00001 0.00002 -0.00004 -0.00003 2.04774 R15 2.03538 -0.00002 0.00000 -0.00008 -0.00008 2.03530 A1 2.12706 -0.00003 -0.00001 -0.00020 -0.00021 2.12686 A2 2.12612 -0.00002 0.00001 -0.00018 -0.00017 2.12594 A3 2.03000 0.00004 0.00000 0.00039 0.00038 2.03038 A4 2.12706 -0.00003 -0.00001 -0.00020 -0.00021 2.12686 A5 2.12612 -0.00002 0.00001 -0.00018 -0.00017 2.12594 A6 2.03000 0.00004 0.00000 0.00039 0.00038 2.03038 A7 2.17798 -0.00009 0.00000 -0.00050 -0.00050 2.17748 A8 2.08900 0.00003 0.00003 0.00005 0.00008 2.08909 A9 2.01607 0.00006 -0.00003 0.00043 0.00041 2.01648 A10 1.94438 -0.00007 0.00001 -0.00053 -0.00052 1.94386 A11 1.92541 0.00002 -0.00003 -0.00018 -0.00020 1.92521 A12 1.91225 0.00008 0.00000 0.00093 0.00094 1.91319 A13 1.90298 -0.00002 0.00001 -0.00059 -0.00059 1.90239 A14 1.89877 -0.00004 -0.00002 -0.00028 -0.00030 1.89847 A15 1.87866 0.00003 0.00003 0.00068 0.00071 1.87937 A16 1.94438 -0.00007 0.00001 -0.00053 -0.00052 1.94386 A17 1.89877 -0.00004 -0.00002 -0.00028 -0.00030 1.89847 A18 1.90298 -0.00002 0.00001 -0.00059 -0.00059 1.90239 A19 1.91225 0.00008 0.00000 0.00093 0.00094 1.91319 A20 1.92541 0.00002 -0.00003 -0.00018 -0.00020 1.92521 A21 1.87866 0.00003 0.00003 0.00068 0.00071 1.87937 A22 2.17798 -0.00009 0.00000 -0.00050 -0.00050 2.17748 A23 2.08900 0.00003 0.00003 0.00005 0.00008 2.08909 A24 2.01607 0.00006 -0.00003 0.00043 0.00041 2.01648 D1 3.12728 -0.00001 0.00021 -0.00071 -0.00050 3.12678 D2 0.00368 -0.00001 0.00002 -0.00008 -0.00006 0.00362 D3 -0.01807 0.00003 0.00016 0.00065 0.00081 -0.01726 D4 3.14152 0.00004 -0.00003 0.00129 0.00125 -3.14041 D5 3.12728 -0.00001 0.00021 -0.00071 -0.00050 3.12678 D6 0.00368 -0.00001 0.00002 -0.00008 -0.00006 0.00362 D7 -0.01807 0.00003 0.00016 0.00065 0.00081 -0.01726 D8 3.14152 0.00004 -0.00003 0.00129 0.00125 -3.14041 D9 -2.01159 0.00001 -0.00046 0.00262 0.00216 -2.00943 D10 0.10448 -0.00005 -0.00046 0.00139 0.00093 0.10541 D11 2.16968 0.00005 -0.00044 0.00269 0.00225 2.17193 D12 1.11268 0.00000 -0.00027 0.00201 0.00173 1.11441 D13 -3.05444 -0.00006 -0.00027 0.00078 0.00050 -3.05393 D14 -0.98923 0.00004 -0.00025 0.00207 0.00182 -0.98741 D15 -3.08541 -0.00005 -0.00016 -0.00248 -0.00264 -3.08805 D16 -0.97559 -0.00002 -0.00016 -0.00184 -0.00200 -0.97759 D17 1.06868 -0.00001 -0.00013 -0.00152 -0.00165 1.06703 D18 1.06868 -0.00001 -0.00013 -0.00152 -0.00165 1.06703 D19 -3.10468 0.00002 -0.00014 -0.00087 -0.00101 -3.10570 D20 -1.06042 0.00002 -0.00011 -0.00055 -0.00066 -1.06108 D21 -0.97559 -0.00002 -0.00016 -0.00184 -0.00200 -0.97759 D22 1.13424 0.00002 -0.00016 -0.00120 -0.00136 1.13287 D23 -3.10468 0.00002 -0.00014 -0.00087 -0.00101 -3.10570 D24 -2.01159 0.00001 -0.00046 0.00262 0.00216 -2.00943 D25 1.11268 0.00000 -0.00027 0.00201 0.00173 1.11441 D26 2.16968 0.00005 -0.00044 0.00269 0.00225 2.17193 D27 -0.98923 0.00004 -0.00025 0.00207 0.00182 -0.98741 D28 0.10448 -0.00005 -0.00046 0.00139 0.00093 0.10541 D29 -3.05444 -0.00006 -0.00027 0.00078 0.00050 -3.05393 Item Value Threshold Converged? Maximum Force 0.000092 0.000450 YES RMS Force 0.000039 0.000300 YES Maximum Displacement 0.008537 0.001800 NO RMS Displacement 0.002869 0.001200 NO Predicted change in Energy=-6.103415D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466985 -1.352123 1.921313 2 6 0 -1.917232 3.016221 -0.737258 3 6 0 -0.838566 2.907683 0.008943 4 6 0 0.010857 1.665354 0.117684 5 6 0 -0.032187 1.074391 1.552327 6 6 0 0.875234 -0.124279 1.680792 7 1 0 1.153681 -2.174207 1.990435 8 1 0 -2.495313 3.920066 -0.769442 9 1 0 -0.519860 3.742162 0.610669 10 1 0 -0.330851 0.913557 -0.583931 11 1 0 0.276242 1.842716 2.256550 12 1 0 1.925487 0.071755 1.544632 13 1 0 1.041408 1.904975 -0.131170 14 1 0 -1.053176 0.800388 1.790506 15 1 0 -0.572395 -1.586169 2.061490 16 1 0 -2.266277 2.205100 -1.349621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.642244 0.000000 3 C 4.848461 1.316099 0.000000 4 C 3.544898 2.504655 1.508883 0.000000 5 C 2.504655 3.544898 2.528486 1.552189 0.000000 6 C 1.316099 4.848461 3.863287 2.528486 1.508883 7 H 1.073382 6.619014 5.806975 4.422156 3.485916 8 H 6.619014 1.073382 2.091797 3.485916 4.422156 9 H 5.351952 2.072811 1.077033 2.199506 2.870809 10 H 3.470749 2.638429 2.141451 1.083618 2.163023 11 H 3.218037 3.892471 2.725563 2.162553 1.086914 12 H 2.072811 5.351952 4.247448 2.870809 2.199506 13 H 3.892471 3.218037 2.135265 1.086914 2.162553 14 H 2.638429 3.470749 2.767800 2.163023 1.083618 15 H 1.074588 5.551898 4.947576 3.832880 2.762183 16 H 5.551898 1.074588 2.092291 2.762183 3.832880 6 7 8 9 10 6 C 0.000000 7 H 2.091797 0.000000 8 H 5.806975 7.620514 0.000000 9 H 4.247448 6.301421 2.416355 0.000000 10 H 2.767800 4.285497 3.709232 3.076328 0.000000 11 H 2.135265 4.120240 4.599297 2.636399 3.049629 12 H 1.077033 2.416355 6.301421 4.508203 3.214105 13 H 2.725563 4.599297 4.120240 2.522526 1.752426 14 H 2.141451 3.709232 4.285497 3.214105 2.484455 15 H 2.092291 1.824876 6.483087 5.522567 3.647633 16 H 4.947576 6.483087 1.824876 3.042247 2.449538 11 12 13 14 15 11 H 0.000000 12 H 2.522526 0.000000 13 H 2.508099 2.636399 0.000000 14 H 1.752426 3.076328 3.049629 0.000000 15 H 3.537723 3.042247 4.427212 2.449538 0.000000 16 H 4.427212 5.522567 3.537723 3.647633 5.373885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505131 -2.775531 0.617652 2 6 0 0.505131 2.775531 0.617652 3 6 0 0.431173 1.882906 -0.346645 4 6 0 -0.431173 0.645300 -0.309033 5 6 0 0.431173 -0.645300 -0.309033 6 6 0 -0.431173 -1.882906 -0.346645 7 1 0 -1.145720 -3.633921 0.547213 8 1 0 1.145720 3.633921 0.547213 9 1 0 1.028420 2.005823 -1.234445 10 1 0 -1.058232 0.650594 0.574707 11 1 0 1.084688 -0.629358 -1.177391 12 1 0 -1.028420 -2.005823 -1.234445 13 1 0 -1.084688 0.629358 -1.177391 14 1 0 1.058232 -0.650594 0.574707 15 1 0 0.074473 -2.685910 1.518077 16 1 0 -0.074473 2.685910 1.518077 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120984 1.4221903 1.3775988 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 213.3001774522 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+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= 6.51D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "H:\3rd Year Comp\react_anti.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000142 Ang= 0.02 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (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) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. 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) = -231.692602303 A.U. after 8 cycles NFock= 8 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 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 -0.000012858 -0.000012612 -0.000042950 2 6 -0.000031080 -0.000020463 0.000028007 3 6 0.000046947 0.000009012 -0.000003215 4 6 -0.000007150 0.000047022 -0.000107666 5 6 -0.000002799 -0.000054511 0.000104282 6 6 0.000015630 0.000038094 0.000024496 7 1 -0.000003763 -0.000004080 -0.000000228 8 1 -0.000004454 -0.000002106 -0.000002567 9 1 0.000007718 0.000002904 -0.000003371 10 1 -0.000000356 -0.000005616 -0.000002907 11 1 0.000001737 -0.000019384 -0.000011799 12 1 0.000002694 0.000004933 0.000006912 13 1 -0.000021790 0.000004289 0.000004980 14 1 -0.000006268 0.000000629 0.000000654 15 1 0.000002428 0.000001035 0.000029629 16 1 0.000013364 0.000010853 -0.000024259 ------------------------------------------------------------------- Cartesian Forces: Max 0.000107666 RMS 0.000028775 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000120150 RMS 0.000017377 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 1 2 3 4 5 6 DE= -5.31D-07 DEPred=-6.10D-07 R= 8.71D-01 Trust test= 8.71D-01 RLast= 8.35D-03 DXMaxT set to 5.76D-01 ITU= 0 1 0 1 1 0 Eigenvalues --- 0.00210 0.00237 0.00245 0.01260 0.01753 Eigenvalues --- 0.02681 0.02681 0.02823 0.04087 0.04263 Eigenvalues --- 0.04354 0.05181 0.05367 0.08792 0.08967 Eigenvalues --- 0.12625 0.12629 0.14856 0.15998 0.16000 Eigenvalues --- 0.16000 0.16008 0.16103 0.20145 0.21753 Eigenvalues --- 0.21955 0.22000 0.27553 0.28519 0.30193 Eigenvalues --- 0.36907 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37261 0.37292 0.37385 Eigenvalues --- 0.53930 0.62147 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-4.76114249D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.90371 0.13742 -0.02036 -0.02077 Iteration 1 RMS(Cart)= 0.00028220 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000041 ClnCor: largest displacement from symmetrization is 1.17D-09 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.48707 0.00002 -0.00001 0.00005 0.00004 2.48710 R2 2.02840 0.00000 0.00001 -0.00001 0.00000 2.02840 R3 2.03068 0.00000 -0.00001 0.00002 0.00001 2.03068 R4 2.48707 0.00002 -0.00001 0.00005 0.00004 2.48710 R5 2.02840 0.00000 0.00001 -0.00001 0.00000 2.02840 R6 2.03068 0.00000 -0.00001 0.00002 0.00001 2.03068 R7 2.85137 -0.00002 -0.00001 -0.00005 -0.00006 2.85131 R8 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 R9 2.93321 0.00012 0.00007 0.00034 0.00040 2.93362 R10 2.04774 0.00001 -0.00003 0.00004 0.00001 2.04775 R11 2.05397 -0.00002 -0.00002 -0.00005 -0.00006 2.05391 R12 2.85137 -0.00002 -0.00001 -0.00005 -0.00006 2.85131 R13 2.05397 -0.00002 -0.00002 -0.00005 -0.00006 2.05391 R14 2.04774 0.00001 -0.00003 0.00004 0.00001 2.04775 R15 2.03530 0.00000 -0.00001 0.00001 0.00000 2.03530 A1 2.12686 0.00000 0.00002 -0.00001 0.00001 2.12687 A2 2.12594 0.00000 -0.00001 0.00001 0.00000 2.12594 A3 2.03038 -0.00001 -0.00001 0.00000 -0.00001 2.03037 A4 2.12686 0.00000 0.00002 -0.00001 0.00001 2.12687 A5 2.12594 0.00000 -0.00001 0.00001 0.00000 2.12594 A6 2.03038 -0.00001 -0.00001 0.00000 -0.00001 2.03037 A7 2.17748 -0.00001 0.00004 -0.00014 -0.00010 2.17738 A8 2.08909 0.00001 -0.00006 0.00012 0.00006 2.08914 A9 2.01648 0.00000 0.00003 0.00001 0.00004 2.01652 A10 1.94386 0.00000 0.00002 -0.00009 -0.00007 1.94379 A11 1.92521 0.00000 0.00004 0.00004 0.00008 1.92529 A12 1.91319 -0.00001 -0.00007 0.00008 0.00001 1.91320 A13 1.90239 0.00000 0.00004 -0.00008 -0.00004 1.90236 A14 1.89847 0.00000 0.00008 -0.00014 -0.00007 1.89840 A15 1.87937 0.00000 -0.00010 0.00020 0.00010 1.87946 A16 1.94386 0.00000 0.00002 -0.00009 -0.00007 1.94379 A17 1.89847 0.00000 0.00008 -0.00014 -0.00007 1.89840 A18 1.90239 0.00000 0.00004 -0.00008 -0.00004 1.90236 A19 1.91319 -0.00001 -0.00007 0.00008 0.00001 1.91320 A20 1.92521 0.00000 0.00004 0.00004 0.00008 1.92529 A21 1.87937 0.00000 -0.00010 0.00020 0.00010 1.87946 A22 2.17748 -0.00001 0.00004 -0.00014 -0.00010 2.17738 A23 2.08909 0.00001 -0.00006 0.00012 0.00006 2.08914 A24 2.01648 0.00000 0.00003 0.00001 0.00004 2.01652 D1 3.12678 0.00000 -0.00010 -0.00009 -0.00019 3.12658 D2 0.00362 0.00000 -0.00005 0.00015 0.00010 0.00372 D3 -0.01726 -0.00003 -0.00030 -0.00059 -0.00089 -0.01815 D4 -3.14041 -0.00002 -0.00025 -0.00035 -0.00060 -3.14101 D5 3.12678 0.00000 -0.00010 -0.00009 -0.00019 3.12658 D6 0.00362 0.00000 -0.00005 0.00015 0.00010 0.00372 D7 -0.01726 -0.00003 -0.00030 -0.00059 -0.00089 -0.01815 D8 -3.14041 -0.00002 -0.00025 -0.00035 -0.00060 -3.14101 D9 -2.00943 0.00000 0.00053 -0.00046 0.00007 -2.00936 D10 0.10541 0.00000 0.00061 -0.00059 0.00002 0.10543 D11 2.17193 0.00000 0.00047 -0.00027 0.00019 2.17213 D12 1.11441 -0.00001 0.00048 -0.00069 -0.00021 1.11420 D13 -3.05393 0.00000 0.00056 -0.00082 -0.00026 -3.05419 D14 -0.98741 0.00000 0.00042 -0.00050 -0.00009 -0.98750 D15 -3.08805 0.00001 0.00040 -0.00002 0.00038 -3.08767 D16 -0.97759 0.00000 0.00037 -0.00008 0.00030 -0.97729 D17 1.06703 0.00001 0.00031 0.00004 0.00035 1.06738 D18 1.06703 0.00001 0.00031 0.00004 0.00035 1.06738 D19 -3.10570 0.00000 0.00029 -0.00002 0.00027 -3.10542 D20 -1.06108 0.00000 0.00023 0.00010 0.00033 -1.06075 D21 -0.97759 0.00000 0.00037 -0.00008 0.00030 -0.97729 D22 1.13287 -0.00001 0.00035 -0.00013 0.00022 1.13309 D23 -3.10570 0.00000 0.00029 -0.00002 0.00027 -3.10542 D24 -2.00943 0.00000 0.00053 -0.00046 0.00007 -2.00936 D25 1.11441 -0.00001 0.00048 -0.00069 -0.00021 1.11420 D26 2.17193 0.00000 0.00047 -0.00027 0.00019 2.17213 D27 -0.98741 0.00000 0.00042 -0.00050 -0.00009 -0.98750 D28 0.10541 0.00000 0.00061 -0.00059 0.00002 0.10543 D29 -3.05393 0.00000 0.00056 -0.00082 -0.00026 -3.05419 Item Value Threshold Converged? Maximum Force 0.000120 0.000450 YES RMS Force 0.000017 0.000300 YES Maximum Displacement 0.001192 0.001800 YES RMS Displacement 0.000282 0.001200 YES Predicted change in Energy=-7.423401D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,6) 1.3161 -DE/DX = 0.0 ! ! R2 R(1,7) 1.0734 -DE/DX = 0.0 ! ! R3 R(1,15) 1.0746 -DE/DX = 0.0 ! ! R4 R(2,3) 1.3161 -DE/DX = 0.0 ! ! R5 R(2,8) 1.0734 -DE/DX = 0.0 ! ! R6 R(2,16) 1.0746 -DE/DX = 0.0 ! ! R7 R(3,4) 1.5089 -DE/DX = 0.0 ! ! R8 R(3,9) 1.077 -DE/DX = 0.0 ! ! R9 R(4,5) 1.5522 -DE/DX = 0.0001 ! ! R10 R(4,10) 1.0836 -DE/DX = 0.0 ! ! R11 R(4,13) 1.0869 -DE/DX = 0.0 ! ! R12 R(5,6) 1.5089 -DE/DX = 0.0 ! ! R13 R(5,11) 1.0869 -DE/DX = 0.0 ! ! R14 R(5,14) 1.0836 -DE/DX = 0.0 ! ! R15 R(6,12) 1.077 -DE/DX = 0.0 ! ! A1 A(6,1,7) 121.8599 -DE/DX = 0.0 ! ! A2 A(6,1,15) 121.8075 -DE/DX = 0.0 ! ! A3 A(7,1,15) 116.3324 -DE/DX = 0.0 ! ! A4 A(3,2,8) 121.8599 -DE/DX = 0.0 ! ! A5 A(3,2,16) 121.8075 -DE/DX = 0.0 ! ! A6 A(8,2,16) 116.3324 -DE/DX = 0.0 ! ! A7 A(2,3,4) 124.7607 -DE/DX = 0.0 ! ! A8 A(2,3,9) 119.6958 -DE/DX = 0.0 ! ! A9 A(4,3,9) 115.5359 -DE/DX = 0.0 ! ! A10 A(3,4,5) 111.3749 -DE/DX = 0.0 ! ! A11 A(3,4,10) 110.3064 -DE/DX = 0.0 ! ! A12 A(3,4,13) 109.6177 -DE/DX = 0.0 ! ! A13 A(5,4,10) 108.9991 -DE/DX = 0.0 ! ! A14 A(5,4,13) 108.7745 -DE/DX = 0.0 ! ! A15 A(10,4,13) 107.6798 -DE/DX = 0.0 ! ! A16 A(4,5,6) 111.3749 -DE/DX = 0.0 ! ! A17 A(4,5,11) 108.7745 -DE/DX = 0.0 ! ! A18 A(4,5,14) 108.9991 -DE/DX = 0.0 ! ! A19 A(6,5,11) 109.6177 -DE/DX = 0.0 ! ! A20 A(6,5,14) 110.3064 -DE/DX = 0.0 ! ! A21 A(11,5,14) 107.6798 -DE/DX = 0.0 ! ! A22 A(1,6,5) 124.7607 -DE/DX = 0.0 ! ! A23 A(1,6,12) 119.6958 -DE/DX = 0.0 ! ! A24 A(5,6,12) 115.5359 -DE/DX = 0.0 ! ! D1 D(7,1,6,5) 179.1511 -DE/DX = 0.0 ! ! D2 D(7,1,6,12) 0.2074 -DE/DX = 0.0 ! ! D3 D(15,1,6,5) -0.9888 -DE/DX = 0.0 ! ! D4 D(15,1,6,12) -179.9325 -DE/DX = 0.0 ! ! D5 D(8,2,3,4) 179.1511 -DE/DX = 0.0 ! ! D6 D(8,2,3,9) 0.2074 -DE/DX = 0.0 ! ! D7 D(16,2,3,4) -0.9888 -DE/DX = 0.0 ! ! D8 D(16,2,3,9) -179.9325 -DE/DX = 0.0 ! ! D9 D(2,3,4,5) -115.1318 -DE/DX = 0.0 ! ! D10 D(2,3,4,10) 6.0395 -DE/DX = 0.0 ! ! D11 D(2,3,4,13) 124.4426 -DE/DX = 0.0 ! ! D12 D(9,3,4,5) 63.8513 -DE/DX = 0.0 ! ! D13 D(9,3,4,10) -174.9774 -DE/DX = 0.0 ! ! D14 D(9,3,4,13) -56.5744 -DE/DX = 0.0 ! ! D15 D(3,4,5,6) -176.9322 -DE/DX = 0.0 ! ! D16 D(3,4,5,11) -56.0116 -DE/DX = 0.0 ! ! D17 D(3,4,5,14) 61.1362 -DE/DX = 0.0 ! ! D18 D(10,4,5,6) 61.1362 -DE/DX = 0.0 ! ! D19 D(10,4,5,11) -177.9433 -DE/DX = 0.0 ! ! D20 D(10,4,5,14) -60.7954 -DE/DX = 0.0 ! ! D21 D(13,4,5,6) -56.0116 -DE/DX = 0.0 ! ! D22 D(13,4,5,11) 64.9089 -DE/DX = 0.0 ! ! D23 D(13,4,5,14) -177.9433 -DE/DX = 0.0 ! ! D24 D(4,5,6,1) -115.1318 -DE/DX = 0.0 ! ! D25 D(4,5,6,12) 63.8513 -DE/DX = 0.0 ! ! D26 D(11,5,6,1) 124.4426 -DE/DX = 0.0 ! ! D27 D(11,5,6,12) -56.5744 -DE/DX = 0.0 ! ! D28 D(14,5,6,1) 6.0395 -DE/DX = 0.0 ! ! D29 D(14,5,6,12) -174.9774 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.466985 -1.352123 1.921313 2 6 0 -1.917232 3.016221 -0.737258 3 6 0 -0.838566 2.907683 0.008943 4 6 0 0.010857 1.665354 0.117684 5 6 0 -0.032187 1.074391 1.552327 6 6 0 0.875234 -0.124279 1.680792 7 1 0 1.153681 -2.174207 1.990435 8 1 0 -2.495313 3.920066 -0.769442 9 1 0 -0.519860 3.742162 0.610669 10 1 0 -0.330851 0.913557 -0.583931 11 1 0 0.276242 1.842716 2.256550 12 1 0 1.925487 0.071755 1.544632 13 1 0 1.041408 1.904975 -0.131170 14 1 0 -1.053176 0.800388 1.790506 15 1 0 -0.572395 -1.586169 2.061490 16 1 0 -2.266277 2.205100 -1.349621 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 5.642244 0.000000 3 C 4.848461 1.316099 0.000000 4 C 3.544898 2.504655 1.508883 0.000000 5 C 2.504655 3.544898 2.528486 1.552189 0.000000 6 C 1.316099 4.848461 3.863287 2.528486 1.508883 7 H 1.073382 6.619014 5.806975 4.422156 3.485916 8 H 6.619014 1.073382 2.091797 3.485916 4.422156 9 H 5.351952 2.072811 1.077033 2.199506 2.870809 10 H 3.470749 2.638429 2.141451 1.083618 2.163023 11 H 3.218037 3.892471 2.725563 2.162553 1.086914 12 H 2.072811 5.351952 4.247448 2.870809 2.199506 13 H 3.892471 3.218037 2.135265 1.086914 2.162553 14 H 2.638429 3.470749 2.767800 2.163023 1.083618 15 H 1.074588 5.551898 4.947576 3.832880 2.762183 16 H 5.551898 1.074588 2.092291 2.762183 3.832880 6 7 8 9 10 6 C 0.000000 7 H 2.091797 0.000000 8 H 5.806975 7.620514 0.000000 9 H 4.247448 6.301421 2.416355 0.000000 10 H 2.767800 4.285497 3.709232 3.076328 0.000000 11 H 2.135265 4.120240 4.599297 2.636399 3.049629 12 H 1.077033 2.416355 6.301421 4.508203 3.214105 13 H 2.725563 4.599297 4.120240 2.522526 1.752426 14 H 2.141451 3.709232 4.285497 3.214105 2.484455 15 H 2.092291 1.824876 6.483087 5.522567 3.647633 16 H 4.947576 6.483087 1.824876 3.042247 2.449538 11 12 13 14 15 11 H 0.000000 12 H 2.522526 0.000000 13 H 2.508099 2.636399 0.000000 14 H 1.752426 3.076328 3.049629 0.000000 15 H 3.537723 3.042247 4.427212 2.449538 0.000000 16 H 4.427212 5.522567 3.537723 3.647633 5.373885 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.505131 -2.775531 0.617652 2 6 0 0.505131 2.775531 0.617652 3 6 0 0.431173 1.882906 -0.346645 4 6 0 -0.431173 0.645300 -0.309033 5 6 0 0.431173 -0.645300 -0.309033 6 6 0 -0.431173 -1.882906 -0.346645 7 1 0 -1.145720 -3.633921 0.547213 8 1 0 1.145720 3.633921 0.547213 9 1 0 1.028420 2.005823 -1.234445 10 1 0 -1.058232 0.650594 0.574707 11 1 0 1.084688 -0.629358 -1.177391 12 1 0 -1.028420 -2.005823 -1.234445 13 1 0 -1.084688 0.629358 -1.177391 14 1 0 1.058232 -0.650594 0.574707 15 1 0 0.074473 -2.685910 1.518077 16 1 0 -0.074473 2.685910 1.518077 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4120984 1.4221903 1.3775988 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (B) (A) (B) (A) Virtual (B) (A) (A) (A) (B) (B) (A) (B) (A) (B) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17262 -11.17240 -11.16817 -11.16796 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09903 -1.05385 -0.97655 -0.86589 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66087 -0.63385 -0.60301 Alpha occ. eigenvalues -- -0.59555 -0.54876 -0.51613 -0.50735 -0.48281 Alpha occ. eigenvalues -- -0.46331 -0.37326 -0.35182 Alpha virt. eigenvalues -- 0.18370 0.19668 0.27886 0.29810 0.30483 Alpha virt. eigenvalues -- 0.30703 0.33671 0.35886 0.36284 0.36849 Alpha virt. eigenvalues -- 0.38330 0.39352 0.43982 0.51374 0.52702 Alpha virt. eigenvalues -- 0.60498 0.60504 0.86229 0.89316 0.93992 Alpha virt. eigenvalues -- 0.95001 0.97504 0.99924 1.01450 1.02004 Alpha virt. eigenvalues -- 1.08618 1.10576 1.12084 1.12152 1.12714 Alpha virt. eigenvalues -- 1.16560 1.19382 1.28795 1.31660 1.34269 Alpha virt. eigenvalues -- 1.36628 1.38630 1.39101 1.41123 1.41352 Alpha virt. eigenvalues -- 1.45482 1.47139 1.62023 1.64188 1.73409 Alpha virt. eigenvalues -- 1.73438 1.79842 1.99836 2.14841 2.23397 Alpha virt. eigenvalues -- 2.53135 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.194357 0.000000 -0.000035 0.000821 -0.079748 0.545293 2 C 0.000000 5.194357 0.545293 -0.079748 0.000821 -0.000035 3 C -0.000035 0.545293 5.269466 0.272598 -0.081880 0.004572 4 C 0.000821 -0.079748 0.272598 5.464980 0.233574 -0.081880 5 C -0.079748 0.000821 -0.081880 0.233574 5.464980 0.272598 6 C 0.545293 -0.000035 0.004572 -0.081880 0.272598 5.269466 7 H 0.396086 0.000000 0.000001 -0.000068 0.002631 -0.051332 8 H 0.000000 0.396086 -0.051332 0.002631 -0.000068 0.000001 9 H 0.000000 -0.040758 0.397884 -0.040296 -0.000067 -0.000063 10 H 0.000843 0.001736 -0.047383 0.389223 -0.042685 0.000410 11 H 0.000964 0.000192 0.000339 -0.050102 0.385512 -0.048089 12 H -0.040758 0.000000 -0.000063 -0.000067 -0.040296 0.397884 13 H 0.000192 0.000964 -0.048089 0.385512 -0.050102 0.000339 14 H 0.001736 0.000843 0.000410 -0.042685 0.389223 -0.047383 15 H 0.399768 0.000000 -0.000002 0.000055 -0.001869 -0.054733 16 H 0.000000 0.399768 -0.054733 -0.001869 0.000055 -0.000002 7 8 9 10 11 12 1 C 0.396086 0.000000 0.000000 0.000843 0.000964 -0.040758 2 C 0.000000 0.396086 -0.040758 0.001736 0.000192 0.000000 3 C 0.000001 -0.051332 0.397884 -0.047383 0.000339 -0.000063 4 C -0.000068 0.002631 -0.040296 0.389223 -0.050102 -0.000067 5 C 0.002631 -0.000068 -0.000067 -0.042685 0.385512 -0.040296 6 C -0.051332 0.000001 -0.000063 0.000410 -0.048089 0.397884 7 H 0.466457 0.000000 0.000000 -0.000009 -0.000062 -0.002133 8 H 0.000000 0.466457 -0.002133 0.000057 0.000000 0.000000 9 H 0.000000 -0.002133 0.460089 0.002134 0.001576 0.000002 10 H -0.000009 0.000057 0.002134 0.488053 0.003076 0.000191 11 H -0.000062 0.000000 0.001576 0.003076 0.512166 -0.000489 12 H -0.002133 0.000000 0.000002 0.000191 -0.000489 0.460089 13 H 0.000000 -0.000062 -0.000489 -0.022517 -0.000969 0.001576 14 H 0.000057 -0.000009 0.000191 -0.001121 -0.022517 0.002134 15 H -0.021611 0.000000 0.000000 0.000055 0.000057 0.002314 16 H 0.000000 -0.021611 0.002314 0.002200 0.000004 0.000000 13 14 15 16 1 C 0.000192 0.001736 0.399768 0.000000 2 C 0.000964 0.000843 0.000000 0.399768 3 C -0.048089 0.000410 -0.000002 -0.054733 4 C 0.385512 -0.042685 0.000055 -0.001869 5 C -0.050102 0.389223 -0.001869 0.000055 6 C 0.000339 -0.047383 -0.054733 -0.000002 7 H 0.000000 0.000057 -0.021611 0.000000 8 H -0.000062 -0.000009 0.000000 -0.021611 9 H -0.000489 0.000191 0.000000 0.002314 10 H -0.022517 -0.001121 0.000055 0.002200 11 H -0.000969 -0.022517 0.000057 0.000004 12 H 0.001576 0.002134 0.002314 0.000000 13 H 0.512166 0.003076 0.000004 0.000057 14 H 0.003076 0.488053 0.002200 0.000055 15 H 0.000004 0.002200 0.468198 0.000000 16 H 0.000057 0.000055 0.000000 0.468198 Mulliken charges: 1 1 C -0.419520 2 C -0.419520 3 C -0.207045 4 C -0.452679 5 C -0.452679 6 C -0.207045 7 H 0.209984 8 H 0.209984 9 H 0.219616 10 H 0.225738 11 H 0.218341 12 H 0.219616 13 H 0.218341 14 H 0.225738 15 H 0.205565 16 H 0.205565 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.003971 2 C -0.003971 3 C 0.012570 4 C -0.008599 5 C -0.008599 6 C 0.012570 Electronic spatial extent (au): = 894.8950 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.2019 Tot= 0.2019 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0011 YY= -39.8991 ZZ= -37.1295 XY= 2.0178 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.9912 YY= -0.8892 ZZ= 1.8804 XY= 2.0178 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= -0.0786 XYY= 0.0000 XXY= 0.0000 XXZ= -2.3104 XZZ= 0.0000 YZZ= 0.0000 YYZ= 6.3900 XYZ= -3.7287 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -124.9014 YYYY= -989.5671 ZZZZ= -120.6756 XXXY= -82.4774 XXXZ= 0.0000 YYYX= -33.8139 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -182.0182 XXZZ= -39.1524 YYZZ= -179.7337 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= -28.4108 N-N= 2.133001774522D+02 E-N=-9.647812179007D+02 KE= 2.312831867320D+02 Symmetry A KE= 1.169402981885D+02 Symmetry B KE= 1.143428885435D+02 1|1| IMPERIAL COLLEGE-CHWS-276|FOpt|RHF|3-21G|C6H10|AS12713|09-Nov-201 5|0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||react_a nti||0,1|C,0.4669853318,-1.3521232101,1.9213129843|C,-1.9172316955,3.0 162207443,-0.737258292|C,-0.8385655861,2.9076833135,0.0089431299|C,0.0 108574055,1.665353883,0.1176839646|C,-0.0321865124,1.0743911489,1.5523 270009|C,0.8752339446,-0.1242794705,1.6807920233|H,1.1536806003,-2.174 2067166,1.9904350802|H,-2.4953126984,3.9200659222,-0.7694420813|H,-0.5 198598483,3.7421615118,0.6106685981|H,-0.3308511142,0.9135572033,-0.58 3931339|H,0.2762424824,1.8427156475,2.2565503884|H,1.9254870848,0.0717 54899,1.5446317593|H,1.0414083746,1.9049746946,-0.1311696595|H,-1.0531 762097,0.8003881049,1.7905062701|H,-0.5723950135,-1.5861691306,2.06149 01599|H,-2.2662774712,2.2050997206,-1.3496212293||Version=EM64W-G09Rev D.01|State=1-A|HF=-231.6926023|RMSD=5.865e-009|RMSF=2.877e-005|Dipole= 0.0612536,0.04611,0.0208316|Quadrupole=1.0801301,0.853147,-1.9332771,0 .1602962,0.5798761,0.7346853|PG=C02 [X(C6H10)]||@ EVERYTHING'S GOT A MORAL, IF ONLY YOU CAN FIND IT. -- LEWIS CARROL, ALICE IN WONDERLAND Job cpu time: 0 days 0 hours 0 minutes 26.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Nov 09 14:55:33 2015.