Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6152. 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 07-Dec-2015 ****************************************** %chk=H:\Computational\react_anti3.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.44163 -0.63076 0.0085 H 1.07722 -0.64753 0.86911 H 1.07699 -0.64747 -0.85228 C -0.44163 0.63076 0.00866 H -1.07722 0.64753 -0.85195 H -1.07699 0.64747 0.86944 C -0.4426 -1.8916 0.00858 C 0.12898 -3.12027 -0.00654 H -1.50842 -1.79778 -0.00312 H -0.48556 -3.99611 -0.01832 H 1.19482 -3.21453 -0.00669 C 0.44261 1.8916 0.00859 C -0.12898 3.12027 -0.00629 H 1.50842 1.79779 -0.0034 H 0.48556 3.99612 -0.01817 H -1.19482 3.21453 -0.00615 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 107.1024 estimate D2E/DX2 ! ! A2 A(2,1,4) 110.6982 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.1594 estimate D2E/DX2 ! ! A4 A(3,1,4) 110.6982 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.1594 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.9596 estimate D2E/DX2 ! ! A7 A(1,4,5) 110.6982 estimate D2E/DX2 ! ! A8 A(1,4,6) 110.6982 estimate D2E/DX2 ! ! A9 A(1,4,12) 109.9596 estimate D2E/DX2 ! ! A10 A(5,4,6) 107.1024 estimate D2E/DX2 ! ! A11 A(5,4,12) 109.1594 estimate D2E/DX2 ! ! A12 A(6,4,12) 109.1594 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0075 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0097 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.9666 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(4,12,13) 120.0075 estimate D2E/DX2 ! ! A20 A(4,12,14) 120.0097 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.9666 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -61.3916 estimate D2E/DX2 ! ! D3 D(2,1,4,12) 59.3042 estimate D2E/DX2 ! ! D4 D(3,1,4,5) 61.3916 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,12) -59.3042 estimate D2E/DX2 ! ! D7 D(7,1,4,5) -59.3042 estimate D2E/DX2 ! ! D8 D(7,1,4,6) 59.3042 estimate D2E/DX2 ! ! D9 D(7,1,4,12) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) -59.1134 estimate D2E/DX2 ! ! D11 D(2,1,7,9) 122.3507 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 57.6493 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -120.8866 estimate D2E/DX2 ! ! D14 D(4,1,7,8) 179.2679 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 0.7321 estimate D2E/DX2 ! ! D16 D(1,4,12,13) 179.2679 estimate D2E/DX2 ! ! D17 D(1,4,12,14) 0.7321 estimate D2E/DX2 ! ! D18 D(5,4,12,13) 57.6493 estimate D2E/DX2 ! ! D19 D(5,4,12,14) -120.8866 estimate D2E/DX2 ! ! D20 D(6,4,12,13) -59.1134 estimate D2E/DX2 ! ! D21 D(6,4,12,14) 122.3507 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -179.2682 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 0.7318 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.7318 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.2682 estimate D2E/DX2 ! ! D26 D(4,12,13,15) -179.2682 estimate D2E/DX2 ! ! D27 D(4,12,13,16) 0.7318 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.7318 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.2682 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 0.441635 -0.630761 0.008501 2 1 0 1.077221 -0.647530 0.869111 3 1 0 1.076991 -0.647470 -0.852280 4 6 0 -0.441633 0.630761 0.008663 5 1 0 -1.077219 0.647529 -0.851946 6 1 0 -1.076988 0.647469 0.869444 7 6 0 -0.442603 -1.891604 0.008576 8 6 0 0.128981 -3.120274 -0.006537 9 1 0 -1.508418 -1.797785 -0.003117 10 1 0 -0.485564 -3.996114 -0.018318 11 1 0 1.194822 -3.214532 -0.006690 12 6 0 0.442605 1.891603 0.008589 13 6 0 -0.128983 3.120274 -0.006286 14 1 0 1.508417 1.797785 -0.003395 15 1 0 0.485559 3.996115 -0.018170 16 1 0 -1.194823 3.214533 -0.006147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.721391 0.000000 4 C 1.540000 2.163634 2.163634 0.000000 5 H 2.163634 3.046445 2.513492 1.070000 0.000000 6 H 2.163634 2.513492 3.046445 1.070000 1.721391 7 C 1.540000 2.144319 2.144319 2.522365 2.755074 8 C 2.509114 2.789334 2.780065 3.794219 4.045488 9 H 2.272616 2.961316 2.954427 2.652547 2.624120 10 H 3.490847 3.800374 3.788203 4.627162 4.754830 11 H 2.691355 2.714841 2.705312 4.179055 4.559840 12 C 2.522365 2.755074 2.755074 1.540000 2.144319 13 C 3.794219 4.051863 4.045488 2.509114 2.780065 14 H 2.652547 2.631874 2.624120 2.272616 2.954427 15 H 4.627162 4.764532 4.754830 3.490847 3.788203 16 H 4.179055 4.565500 4.559840 2.691355 2.705312 6 7 8 9 10 6 H 0.000000 7 C 2.755074 0.000000 8 C 4.051863 1.355200 0.000000 9 H 2.631874 1.070000 2.104772 0.000000 10 H 4.764532 2.105120 1.070000 2.424688 0.000000 11 H 4.565500 2.105120 1.070000 3.051997 1.853294 12 C 2.144319 3.885389 5.021703 4.173513 5.960490 13 C 2.789334 5.021703 6.245878 5.107853 7.125327 14 H 2.961316 4.173513 5.107853 4.693550 6.127434 15 H 3.800374 5.960490 7.125327 6.127434 8.051013 16 H 2.714841 5.161268 6.471649 5.022119 7.245455 11 12 13 14 15 11 H 0.000000 12 C 5.161268 0.000000 13 C 6.471649 1.355200 0.000000 14 H 5.022119 1.070000 2.104772 0.000000 15 H 7.245455 2.105120 1.070000 2.424688 0.000000 16 H 6.858810 2.105120 1.070000 3.051997 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.629255 -0.443779 0.006164 2 1 0 -0.643860 -1.079418 0.866774 3 1 0 -0.643801 -1.079188 -0.854617 4 6 0 0.629254 0.443777 0.006326 5 1 0 0.643859 1.079416 -0.854284 6 1 0 0.643800 1.079186 0.867107 7 6 0 -1.893099 0.436163 0.006238 8 6 0 -3.119817 -0.139600 -0.008875 9 1 0 -1.802908 1.502291 -0.005454 10 1 0 -3.997743 0.471961 -0.020655 11 1 0 -3.210447 -1.205755 -0.009027 12 6 0 1.893099 -0.436164 0.006251 13 6 0 3.119817 0.139602 -0.008624 14 1 0 1.802909 -1.502289 -0.005733 15 1 0 3.997745 -0.471955 -0.020508 16 1 0 3.210448 1.205757 -0.008484 --------------------------------------------------------------------- Rotational constants (GHZ): 19.9195121 1.2849014 1.2245386 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 210.4043197780 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.85D-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=4721873. 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) = -231.677401005 A.U. after 11 cycles NFock= 11 Conv=0.51D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17752 -11.17748 -11.16646 -11.16626 -11.15932 Alpha occ. eigenvalues -- -11.15930 -1.09299 -1.04214 -0.97163 -0.85737 Alpha occ. eigenvalues -- -0.77530 -0.75090 -0.64055 -0.62984 -0.61843 Alpha occ. eigenvalues -- -0.58748 -0.56060 -0.51937 -0.50192 -0.49402 Alpha occ. eigenvalues -- -0.45754 -0.35246 -0.35138 Alpha virt. eigenvalues -- 0.16429 0.18929 0.28345 0.29791 0.30267 Alpha virt. eigenvalues -- 0.31511 0.32404 0.34122 0.36180 0.37078 Alpha virt. eigenvalues -- 0.39473 0.42047 0.45386 0.47081 0.50665 Alpha virt. eigenvalues -- 0.57439 0.57790 0.88611 0.89935 0.93263 Alpha virt. eigenvalues -- 0.95925 0.99902 1.00029 1.03288 1.06559 Alpha virt. eigenvalues -- 1.06747 1.09096 1.09952 1.10177 1.14621 Alpha virt. eigenvalues -- 1.19782 1.22923 1.29383 1.33275 1.34113 Alpha virt. eigenvalues -- 1.37736 1.39199 1.39820 1.41643 1.44389 Alpha virt. eigenvalues -- 1.45410 1.46344 1.58517 1.64410 1.66199 Alpha virt. eigenvalues -- 1.74265 1.76041 2.01674 2.05173 2.15106 Alpha virt. eigenvalues -- 2.62578 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.434666 0.387027 0.387528 0.249340 -0.041702 -0.041480 2 H 0.387027 0.490488 -0.027249 -0.041480 0.002928 -0.001954 3 H 0.387528 -0.027249 0.490465 -0.041702 -0.001949 0.002928 4 C 0.249340 -0.041480 -0.041702 5.434666 0.387528 0.387027 5 H -0.041702 0.002928 -0.001949 0.387528 0.490465 -0.027249 6 H -0.041480 -0.001954 0.002928 0.387027 -0.027249 0.490488 7 C 0.271951 -0.044869 -0.044911 -0.074457 -0.000587 -0.000585 8 C -0.087976 -0.001633 -0.001847 0.003360 0.000049 0.000049 9 H -0.032799 0.001513 0.001522 -0.002792 0.001047 0.001008 10 H 0.002547 -0.000018 -0.000016 -0.000067 0.000000 0.000000 11 H -0.001188 0.000774 0.000781 0.000014 0.000002 0.000002 12 C -0.074457 -0.000585 -0.000587 0.271951 -0.044911 -0.044869 13 C 0.003360 0.000049 0.000049 -0.087976 -0.001847 -0.001633 14 H -0.002792 0.001008 0.001047 -0.032799 0.001522 0.001513 15 H -0.000067 0.000000 0.000000 0.002547 -0.000016 -0.000018 16 H 0.000014 0.000002 0.000002 -0.001188 0.000781 0.000774 7 8 9 10 11 12 1 C 0.271951 -0.087976 -0.032799 0.002547 -0.001188 -0.074457 2 H -0.044869 -0.001633 0.001513 -0.000018 0.000774 -0.000585 3 H -0.044911 -0.001847 0.001522 -0.000016 0.000781 -0.000587 4 C -0.074457 0.003360 -0.002792 -0.000067 0.000014 0.271951 5 H -0.000587 0.000049 0.001047 0.000000 0.000002 -0.044911 6 H -0.000585 0.000049 0.001008 0.000000 0.000002 -0.044869 7 C 5.281929 0.540483 0.400120 -0.050217 -0.054863 0.004318 8 C 0.540483 5.218079 -0.039212 0.394174 0.400766 -0.000070 9 H 0.400120 -0.039212 0.445406 -0.001383 0.001979 0.000054 10 H -0.050217 0.394174 -0.001383 0.463442 -0.018984 0.000000 11 H -0.054863 0.400766 0.001979 -0.018984 0.464226 0.000001 12 C 0.004318 -0.000070 0.000054 0.000000 0.000001 5.281929 13 C -0.000070 0.000000 -0.000001 0.000000 0.000000 0.540483 14 H 0.000054 -0.000001 0.000002 0.000000 0.000000 0.400120 15 H 0.000000 0.000000 0.000000 0.000000 0.000000 -0.050217 16 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.054863 13 14 15 16 1 C 0.003360 -0.002792 -0.000067 0.000014 2 H 0.000049 0.001008 0.000000 0.000002 3 H 0.000049 0.001047 0.000000 0.000002 4 C -0.087976 -0.032799 0.002547 -0.001188 5 H -0.001847 0.001522 -0.000016 0.000781 6 H -0.001633 0.001513 -0.000018 0.000774 7 C -0.000070 0.000054 0.000000 0.000001 8 C 0.000000 -0.000001 0.000000 0.000000 9 H -0.000001 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.540483 0.400120 -0.050217 -0.054863 13 C 5.218079 -0.039212 0.394174 0.400766 14 H -0.039212 0.445406 -0.001383 0.001979 15 H 0.394174 -0.001383 0.463442 -0.018984 16 H 0.400766 0.001979 -0.018984 0.464226 Mulliken charges: 1 1 C -0.453971 2 H 0.234000 3 H 0.233939 4 C -0.453971 5 H 0.233939 6 H 0.234000 7 C -0.228297 8 C -0.426219 9 H 0.223535 10 H 0.210522 11 H 0.206491 12 C -0.228297 13 C -0.426219 14 H 0.223535 15 H 0.210522 16 H 0.206491 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.013969 4 C 0.013969 7 C -0.004762 8 C -0.009207 12 C -0.004762 13 C -0.009207 Electronic spatial extent (au): = 964.7368 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0338 Tot= 0.0338 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.2567 YY= -35.7944 ZZ= -42.5681 XY= 0.1039 XZ= 0.0001 YZ= 0.0009 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.0503 YY= 3.4120 ZZ= -3.3617 XY= 0.1039 XZ= 0.0001 YZ= 0.0009 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= 0.0000 ZZZ= 0.0046 XYY= 0.0000 XXY= 0.0001 XXZ= -0.5118 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0768 XYZ= 0.0888 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1109.2999 YYYY= -107.8766 ZZZZ= -56.3520 XXXY= -8.9733 XXXZ= -0.0149 YYYX= 0.6336 YYYZ= -0.0032 ZZZX= -0.0214 ZZZY= -0.0035 XXYY= -197.3043 XXZZ= -236.3650 YYZZ= -28.0137 XXYZ= 0.0048 YYXZ= -0.0063 ZZXY= 2.2722 N-N= 2.104043197780D+02 E-N=-9.588686008921D+02 KE= 2.311257042999D+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 -0.033971154 -0.010385992 0.000788440 2 1 0.004093377 0.002097013 0.010190744 3 1 0.003976632 0.001964552 -0.010161557 4 6 0.033971360 0.010385942 0.000780067 5 1 -0.003979347 -0.001963848 -0.010160626 6 1 -0.004090650 -0.002097721 0.010191694 7 6 0.043202769 -0.042674348 -0.002826356 8 6 -0.030941328 0.045404269 0.001102758 9 1 -0.002378569 0.003635388 0.000824747 10 1 0.003277382 -0.004784307 0.000072438 11 1 0.002110374 -0.004980402 0.000009870 12 6 -0.043203525 0.042674532 -0.002811831 13 6 0.030941622 -0.045404340 0.001091325 14 1 0.002378790 -0.003635443 0.000823858 15 1 -0.003277361 0.004784304 0.000073648 16 1 -0.002110373 0.004980400 0.000010781 ------------------------------------------------------------------- Cartesian Forces: Max 0.045404340 RMS 0.018606236 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043103004 RMS 0.009163011 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 0.04190 Eigenvalues --- 0.04190 0.05260 0.05260 0.08894 0.08894 Eigenvalues --- 0.12496 0.12496 0.15996 0.15996 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21891 0.21891 Eigenvalues --- 0.22001 0.22001 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=-1.48595651D-02 EMin= 2.36824038D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.03424223 RMS(Int)= 0.00086956 Iteration 2 RMS(Cart)= 0.00150691 RMS(Int)= 0.00025779 Iteration 3 RMS(Cart)= 0.00000085 RMS(Int)= 0.00025779 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.01060 0.00000 0.02737 0.02737 2.04937 R2 2.02201 0.01051 0.00000 0.02713 0.02713 2.04914 R3 2.91018 0.00187 0.00000 0.00623 0.00623 2.91641 R4 2.91018 -0.00598 0.00000 -0.01995 -0.01995 2.89023 R5 2.02201 0.01051 0.00000 0.02713 0.02713 2.04914 R6 2.02201 0.01060 0.00000 0.02737 0.02737 2.04937 R7 2.91018 -0.00598 0.00000 -0.01995 -0.01995 2.89023 R8 2.56096 -0.04310 0.00000 -0.07778 -0.07778 2.48318 R9 2.02201 0.00268 0.00000 0.00692 0.00692 2.02893 R10 2.02201 0.00203 0.00000 0.00525 0.00525 2.02726 R11 2.02201 0.00254 0.00000 0.00656 0.00656 2.02857 R12 2.56096 -0.04310 0.00000 -0.07778 -0.07778 2.48318 R13 2.02201 0.00268 0.00000 0.00692 0.00692 2.02893 R14 2.02201 0.00203 0.00000 0.00525 0.00525 2.02726 R15 2.02201 0.00254 0.00000 0.00656 0.00656 2.02857 A1 1.86929 0.00373 0.00000 0.01594 0.01527 1.88456 A2 1.93205 -0.00549 0.00000 -0.03152 -0.03187 1.90018 A3 1.90519 -0.00301 0.00000 -0.00433 -0.00388 1.90131 A4 1.93205 -0.00539 0.00000 -0.03120 -0.03152 1.90053 A5 1.90519 -0.00317 0.00000 -0.00592 -0.00547 1.89972 A6 1.91916 0.01300 0.00000 0.05607 0.05636 1.97551 A7 1.93205 -0.00539 0.00000 -0.03120 -0.03152 1.90053 A8 1.93205 -0.00549 0.00000 -0.03152 -0.03187 1.90018 A9 1.91916 0.01300 0.00000 0.05607 0.05636 1.97551 A10 1.86929 0.00373 0.00000 0.01594 0.01527 1.88456 A11 1.90519 -0.00317 0.00000 -0.00592 -0.00547 1.89972 A12 1.90519 -0.00301 0.00000 -0.00433 -0.00388 1.90131 A13 2.09453 0.01532 0.00000 0.06534 0.06525 2.15978 A14 2.09456 -0.01110 0.00000 -0.05217 -0.05226 2.04230 A15 2.09381 -0.00420 0.00000 -0.01261 -0.01270 2.08111 A16 2.09440 0.00410 0.00000 0.02346 0.02345 2.11785 A17 2.09440 0.00278 0.00000 0.01588 0.01587 2.11027 A18 2.09440 -0.00688 0.00000 -0.03933 -0.03934 2.05506 A19 2.09453 0.01532 0.00000 0.06534 0.06525 2.15978 A20 2.09456 -0.01110 0.00000 -0.05217 -0.05226 2.04230 A21 2.09381 -0.00420 0.00000 -0.01261 -0.01270 2.08111 A22 2.09440 0.00410 0.00000 0.02346 0.02345 2.11785 A23 2.09440 0.00278 0.00000 0.01588 0.01587 2.11027 A24 2.09440 -0.00688 0.00000 -0.03933 -0.03934 2.05506 D1 3.14159 -0.00004 0.00000 -0.00032 -0.00032 3.14127 D2 -1.07149 -0.00232 0.00000 -0.02042 -0.01969 -1.09118 D3 1.03505 -0.00111 0.00000 -0.00948 -0.00912 1.02593 D4 1.07149 0.00224 0.00000 0.01977 0.01905 1.09054 D5 3.14159 -0.00004 0.00000 -0.00032 -0.00032 3.14127 D6 -1.03505 0.00117 0.00000 0.01061 0.01025 -1.02480 D7 -1.03505 0.00117 0.00000 0.01061 0.01025 -1.02480 D8 1.03505 -0.00111 0.00000 -0.00948 -0.00912 1.02593 D9 3.14159 0.00010 0.00000 0.00146 0.00145 -3.14014 D10 -1.03172 -0.00013 0.00000 0.00641 0.00645 -1.02527 D11 2.13542 -0.00085 0.00000 -0.01855 -0.01827 2.11715 D12 1.00617 0.00086 0.00000 0.01974 0.01948 1.02565 D13 -2.10987 0.00014 0.00000 -0.00521 -0.00524 -2.11511 D14 3.12882 0.00038 0.00000 0.01276 0.01263 3.14145 D15 0.01278 -0.00035 0.00000 -0.01219 -0.01209 0.00068 D16 3.12882 0.00038 0.00000 0.01276 0.01263 3.14145 D17 0.01278 -0.00035 0.00000 -0.01219 -0.01209 0.00068 D18 1.00617 0.00086 0.00000 0.01974 0.01948 1.02565 D19 -2.10987 0.00014 0.00000 -0.00521 -0.00524 -2.11511 D20 -1.03172 -0.00013 0.00000 0.00641 0.00645 -1.02527 D21 2.13542 -0.00085 0.00000 -0.01855 -0.01827 2.11715 D22 -3.12882 -0.00042 0.00000 -0.01492 -0.01508 3.13928 D23 0.01277 -0.00025 0.00000 -0.01068 -0.01085 0.00192 D24 -0.01277 0.00020 0.00000 0.00944 0.00961 -0.00316 D25 3.12882 0.00037 0.00000 0.01368 0.01385 -3.14052 D26 -3.12882 -0.00042 0.00000 -0.01492 -0.01508 3.13928 D27 0.01277 -0.00025 0.00000 -0.01068 -0.01085 0.00192 D28 -0.01277 0.00020 0.00000 0.00944 0.00961 -0.00316 D29 3.12882 0.00037 0.00000 0.01368 0.01385 -3.14052 Item Value Threshold Converged? Maximum Force 0.043103 0.000450 NO RMS Force 0.009163 0.000300 NO Maximum Displacement 0.109569 0.001800 NO RMS Displacement 0.033419 0.001200 NO Predicted change in Energy=-7.795347D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.430277 -0.640548 0.000383 2 1 0 1.068031 -0.634834 0.877502 3 1 0 1.067640 -0.635268 -0.876871 4 6 0 -0.430277 0.640548 0.000543 5 1 0 -1.067874 0.635329 -0.876542 6 1 0 -1.067796 0.634773 0.877832 7 6 0 -0.400945 -1.924398 -0.000569 8 6 0 0.119513 -3.130973 -0.001015 9 1 0 -1.468907 -1.813928 -0.001674 10 1 0 -0.500753 -4.006258 0.000437 11 1 0 1.183612 -3.272514 0.001049 12 6 0 0.400944 1.924398 -0.000543 13 6 0 -0.119513 3.130974 -0.000765 14 1 0 1.468907 1.813928 -0.001941 15 1 0 0.500753 4.006258 0.000581 16 1 0 -1.183611 3.272514 0.001593 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084482 0.000000 3 H 1.084359 1.754374 0.000000 4 C 1.543295 2.154201 2.154371 0.000000 5 H 2.154371 3.041722 2.484921 1.084359 0.000000 6 H 2.154201 2.484684 3.041722 1.084482 1.754374 7 C 1.529445 2.142866 2.141612 2.565114 2.786453 8 C 2.509740 2.811083 2.809736 3.811383 4.044931 9 H 2.232426 2.932451 2.930748 2.665185 2.631554 10 H 3.492108 3.820579 3.820091 4.647340 4.757630 11 H 2.737655 2.781885 2.781953 4.232811 4.594626 12 C 2.565114 2.786689 2.786453 1.529445 2.141612 13 C 3.811383 4.045111 4.044931 2.509740 2.809736 14 H 2.665185 2.632595 2.631554 2.232426 2.930748 15 H 4.647340 4.757155 4.757630 3.492108 3.820091 16 H 4.232811 4.593961 4.594626 2.737655 2.781953 6 7 8 9 10 6 H 0.000000 7 C 2.786689 0.000000 8 C 4.045111 1.314040 0.000000 9 H 2.632595 1.073662 2.063417 0.000000 10 H 4.757155 2.084251 1.072779 2.396589 0.000000 11 H 4.593961 2.080442 1.073473 3.027101 1.837244 12 C 2.142866 3.931444 5.063199 4.179884 5.998811 13 C 2.811083 5.063199 6.266507 5.125711 7.147406 14 H 2.932451 4.179884 5.125711 4.668200 6.144439 15 H 3.820579 5.998811 7.147406 6.144439 8.074863 16 H 2.781885 5.255517 6.534737 5.094437 7.310733 11 12 13 14 15 11 H 0.000000 12 C 5.255517 0.000000 13 C 6.534737 1.314040 0.000000 14 H 5.094437 1.073662 2.063417 0.000000 15 H 7.310733 2.084251 1.072779 2.396589 0.000000 16 H 6.959966 2.080442 1.073473 3.027101 1.837244 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 -0.639851 -0.431313 0.000597 2 1 0 -0.633106 -1.069056 0.877716 3 1 0 -0.633540 -1.068666 -0.876657 4 6 0 0.639851 0.431312 0.000756 5 1 0 0.633601 1.068900 -0.876328 6 1 0 0.633045 1.068821 0.878046 7 6 0 -1.925044 0.397831 -0.000356 8 6 0 -3.130776 -0.124577 -0.000801 9 1 0 -1.816301 1.465972 -0.001460 10 1 0 -4.007063 0.494272 0.000651 11 1 0 -3.270595 -1.188903 0.001263 12 6 0 1.925044 -0.397831 -0.000329 13 6 0 3.130776 0.124577 -0.000552 14 1 0 1.816302 -1.465971 -0.001727 15 1 0 4.007062 -0.494272 0.000795 16 1 0 3.270595 1.188903 0.001807 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0462481 1.2656477 1.2116102 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 210.7578228595 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.51D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000150 Ang= 0.02 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=4721845. 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) = -231.684931722 A.U. after 11 cycles NFock= 11 Conv=0.19D-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 -0.002842353 -0.001884137 -0.000067646 2 1 0.001357632 0.000172190 -0.000061151 3 1 0.001468140 0.000325503 0.000010247 4 6 0.002842335 0.001884144 -0.000068276 5 1 -0.001468138 -0.000325503 0.000010617 6 1 -0.001357648 -0.000172186 -0.000060799 7 6 0.002207064 0.006050495 -0.000037453 8 6 -0.000536601 0.000836516 0.000365971 9 1 -0.001803733 0.001970603 0.000038351 10 1 0.001692836 -0.001252528 -0.000157792 11 1 0.000796781 -0.003198674 -0.000090736 12 6 -0.002207075 -0.006050494 -0.000037283 13 6 0.000536700 -0.000836542 0.000365769 14 1 0.001803743 -0.001970605 0.000037731 15 1 -0.001692878 0.001252539 -0.000157252 16 1 -0.000796806 0.003198680 -0.000090300 ------------------------------------------------------------------- Cartesian Forces: Max 0.006050495 RMS 0.001835375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004979542 RMS 0.001776879 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= -7.53D-03 DEPred=-7.80D-03 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 2.25D-01 DXNew= 5.0454D-01 6.7506D-01 Trust test= 9.66D-01 RLast= 2.25D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01239 0.01246 Eigenvalues --- 0.02681 0.02681 0.02681 0.02682 0.03918 Eigenvalues --- 0.03918 0.05305 0.05310 0.09256 0.09274 Eigenvalues --- 0.12813 0.12813 0.14687 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16031 0.21047 0.22000 Eigenvalues --- 0.22008 0.24255 0.28075 0.28519 0.28573 Eigenvalues --- 0.36659 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37450 Eigenvalues --- 0.53930 0.59893 RFO step: Lambda=-8.96619583D-04 EMin= 2.36824074D-03 Quartic linear search produced a step of -0.00471. Iteration 1 RMS(Cart)= 0.01939880 RMS(Int)= 0.00017575 Iteration 2 RMS(Cart)= 0.00020764 RMS(Int)= 0.00001258 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00001258 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04937 0.00075 -0.00013 0.00372 0.00359 2.05296 R2 2.04914 0.00086 -0.00013 0.00399 0.00386 2.05300 R3 2.91641 -0.00120 -0.00003 -0.00379 -0.00382 2.91259 R4 2.89023 -0.00498 0.00009 -0.01857 -0.01848 2.87175 R5 2.04914 0.00086 -0.00013 0.00399 0.00386 2.05300 R6 2.04937 0.00075 -0.00013 0.00372 0.00359 2.05296 R7 2.89023 -0.00498 0.00009 -0.01857 -0.01848 2.87175 R8 2.48318 0.00409 0.00037 0.00266 0.00302 2.48620 R9 2.02893 0.00200 -0.00003 0.00576 0.00573 2.03465 R10 2.02726 0.00004 -0.00002 0.00044 0.00042 2.02768 R11 2.02857 0.00121 -0.00003 0.00364 0.00361 2.03218 R12 2.48318 0.00409 0.00037 0.00266 0.00302 2.48620 R13 2.02893 0.00200 -0.00003 0.00576 0.00573 2.03465 R14 2.02726 0.00004 -0.00002 0.00044 0.00042 2.02768 R15 2.02857 0.00121 -0.00003 0.00364 0.00361 2.03218 A1 1.88456 -0.00121 -0.00007 -0.00747 -0.00756 1.87699 A2 1.90018 0.00125 0.00015 0.00304 0.00321 1.90339 A3 1.90131 0.00143 0.00002 0.00705 0.00706 1.90837 A4 1.90053 0.00114 0.00015 0.00279 0.00297 1.90351 A5 1.89972 0.00160 0.00003 0.00888 0.00890 1.90862 A6 1.97551 -0.00413 -0.00027 -0.01420 -0.01444 1.96107 A7 1.90053 0.00114 0.00015 0.00279 0.00297 1.90351 A8 1.90018 0.00125 0.00015 0.00304 0.00321 1.90339 A9 1.97551 -0.00413 -0.00027 -0.01420 -0.01444 1.96107 A10 1.88456 -0.00121 -0.00007 -0.00747 -0.00756 1.87699 A11 1.89972 0.00160 0.00003 0.00888 0.00890 1.90862 A12 1.90131 0.00143 0.00002 0.00705 0.00706 1.90837 A13 2.15978 0.00190 -0.00031 0.01267 0.01237 2.17215 A14 2.04230 -0.00275 0.00025 -0.01872 -0.01847 2.02383 A15 2.08111 0.00085 0.00006 0.00605 0.00610 2.08721 A16 2.11785 0.00077 -0.00011 0.00627 0.00615 2.12400 A17 2.11027 0.00272 -0.00007 0.01785 0.01777 2.12804 A18 2.05506 -0.00350 0.00019 -0.02409 -0.02392 2.03114 A19 2.15978 0.00190 -0.00031 0.01267 0.01237 2.17215 A20 2.04230 -0.00275 0.00025 -0.01872 -0.01847 2.02383 A21 2.08111 0.00085 0.00006 0.00605 0.00610 2.08721 A22 2.11785 0.00077 -0.00011 0.00627 0.00615 2.12400 A23 2.11027 0.00272 -0.00007 0.01785 0.01777 2.12804 A24 2.05506 -0.00350 0.00019 -0.02409 -0.02392 2.03114 D1 3.14127 0.00004 0.00000 0.00027 0.00028 3.14155 D2 -1.09118 -0.00006 0.00009 -0.00538 -0.00530 -1.09647 D3 1.02593 -0.00007 0.00004 -0.00363 -0.00359 1.02234 D4 1.09054 0.00014 -0.00009 0.00593 0.00585 1.09638 D5 3.14127 0.00004 0.00000 0.00027 0.00028 3.14155 D6 -1.02480 0.00003 -0.00005 0.00202 0.00198 -1.02282 D7 -1.02480 0.00003 -0.00005 0.00202 0.00198 -1.02282 D8 1.02593 -0.00007 0.00004 -0.00363 -0.00359 1.02234 D9 -3.14014 -0.00009 -0.00001 -0.00188 -0.00189 3.14115 D10 -1.02527 -0.00012 -0.00003 0.00123 0.00118 -1.02409 D11 2.11715 -0.00013 0.00009 -0.00094 -0.00087 2.11628 D12 1.02565 0.00014 -0.00009 0.00127 0.00120 1.02685 D13 -2.11511 0.00013 0.00002 -0.00090 -0.00085 -2.11596 D14 3.14145 0.00000 -0.00006 0.00175 0.00168 -3.14006 D15 0.00068 -0.00001 0.00006 -0.00042 -0.00036 0.00032 D16 3.14145 0.00000 -0.00006 0.00175 0.00168 -3.14006 D17 0.00068 -0.00001 0.00006 -0.00042 -0.00036 0.00032 D18 1.02565 0.00014 -0.00009 0.00127 0.00120 1.02685 D19 -2.11511 0.00013 0.00002 -0.00090 -0.00085 -2.11596 D20 -1.02527 -0.00012 -0.00003 0.00123 0.00118 -1.02409 D21 2.11715 -0.00013 0.00009 -0.00094 -0.00087 2.11628 D22 3.13928 0.00014 0.00007 0.00376 0.00383 -3.14008 D23 0.00192 -0.00009 0.00005 -0.00398 -0.00394 -0.00202 D24 -0.00316 0.00014 -0.00005 0.00597 0.00593 0.00277 D25 -3.14052 -0.00008 -0.00007 -0.00178 -0.00183 3.14083 D26 3.13928 0.00014 0.00007 0.00376 0.00383 -3.14008 D27 0.00192 -0.00009 0.00005 -0.00398 -0.00394 -0.00202 D28 -0.00316 0.00014 -0.00005 0.00597 0.00593 0.00277 D29 -3.14052 -0.00008 -0.00007 -0.00178 -0.00183 3.14083 Item Value Threshold Converged? Maximum Force 0.004980 0.000450 NO RMS Force 0.001777 0.000300 NO Maximum Displacement 0.065775 0.001800 NO RMS Displacement 0.019454 0.001200 NO Predicted change in Energy=-4.503559D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439163 -0.633260 -0.000688 2 1 0 1.081183 -0.619779 0.875584 3 1 0 1.080979 -0.619849 -0.877135 4 6 0 -0.439163 0.633260 -0.000526 5 1 0 -1.081214 0.619910 -0.876803 6 1 0 -1.080949 0.619718 0.875916 7 6 0 -0.386230 -1.909235 -0.000313 8 6 0 0.120371 -3.123426 0.001306 9 1 0 -1.455031 -1.779121 -0.000298 10 1 0 -0.505101 -3.995271 0.000121 11 1 0 1.181679 -3.296846 0.000660 12 6 0 0.386230 1.909235 -0.000284 13 6 0 -0.120371 3.123426 0.001555 14 1 0 1.455031 1.779121 -0.000563 15 1 0 0.505101 3.995271 0.000263 16 1 0 -1.181679 3.296846 0.001205 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086381 0.000000 3 H 1.086401 1.752719 0.000000 4 C 1.541274 2.156183 2.156283 0.000000 5 H 2.156283 3.046907 2.492404 1.086401 0.000000 6 H 2.156183 2.492221 3.046907 1.086381 1.752719 7 C 1.519666 2.140839 2.141036 2.543045 2.765467 8 C 2.510490 2.820598 2.821759 3.798127 4.028330 9 H 2.213813 2.922948 2.923030 2.617551 2.581347 10 H 3.492099 3.831016 3.831280 4.629001 4.732948 11 H 2.765145 2.818205 2.819038 4.251219 4.607776 12 C 2.543045 2.765142 2.765467 1.519666 2.141036 13 C 3.798127 4.027312 4.028330 2.510490 2.821759 14 H 2.617551 2.581108 2.581347 2.213813 2.923030 15 H 4.629001 4.732519 4.732948 3.492099 3.831280 16 H 4.251219 4.607063 4.607776 2.765145 2.819038 6 7 8 9 10 6 H 0.000000 7 C 2.765142 0.000000 8 C 4.027312 1.315640 0.000000 9 H 2.581108 1.076692 2.071002 0.000000 10 H 4.732519 2.089421 1.073001 2.411159 0.000000 11 H 4.607063 2.093754 1.075384 3.042323 1.825658 12 C 2.140839 3.895819 5.039678 4.122404 5.971404 13 C 2.820598 5.039678 6.251489 5.080974 7.129086 14 H 2.922948 4.122404 5.080974 4.596689 6.098010 15 H 3.831016 5.971404 7.129086 6.098010 8.054147 16 H 2.818205 5.266499 6.550972 5.083322 7.323437 11 12 13 14 15 11 H 0.000000 12 C 5.266499 0.000000 13 C 6.550972 1.315640 0.000000 14 H 5.083322 1.076692 2.071002 0.000000 15 H 7.323437 2.089421 1.073001 2.411159 0.000000 16 H 7.004444 2.093754 1.075384 3.042323 1.825658 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 -0.633798 -0.438385 -0.000802 2 1 0 -0.621105 -1.080422 0.875470 3 1 0 -0.621175 -1.080217 -0.877249 4 6 0 0.633798 0.438385 -0.000640 5 1 0 0.621237 1.080452 -0.876917 6 1 0 0.621044 1.080187 0.875802 7 6 0 -1.908759 0.388573 -0.000427 8 6 0 -3.123572 -0.116538 0.001192 9 1 0 -1.777334 1.457214 -0.000412 10 1 0 -3.994648 0.510004 0.000007 11 1 0 -3.298294 -1.177632 0.000546 12 6 0 1.908759 -0.388573 -0.000398 13 6 0 3.123571 0.116537 0.001441 14 1 0 1.777334 -1.457213 -0.000678 15 1 0 3.994648 -0.510004 0.000149 16 1 0 3.298294 1.177632 0.001091 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0934481 1.2750611 1.2203582 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 211.1725085293 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.52D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000713 Ang= 0.08 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=4721953. 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) = -231.685380265 A.U. after 10 cycles NFock= 10 Conv=0.29D-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 0.000029012 -0.000809764 0.000005276 2 1 0.000091294 0.000316706 -0.000568049 3 1 0.000068279 0.000306738 0.000566900 4 6 -0.000029011 0.000809764 0.000005341 5 1 -0.000068127 -0.000306777 0.000566897 6 1 -0.000091446 -0.000316666 -0.000568047 7 6 0.000002231 0.000651814 0.000159449 8 6 -0.000247534 -0.000252537 -0.000317327 9 1 0.000149263 -0.000515001 -0.000050362 10 1 0.000069541 -0.000278161 0.000117465 11 1 -0.000196750 -0.000143179 0.000086628 12 6 -0.000002188 -0.000651825 0.000159404 13 6 0.000247449 0.000252559 -0.000317376 14 1 -0.000149276 0.000515005 -0.000050286 15 1 -0.000069510 0.000278153 0.000117503 16 1 0.000196774 0.000143173 0.000086585 ------------------------------------------------------------------- Cartesian Forces: Max 0.000809764 RMS 0.000331463 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000805512 RMS 0.000287989 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= -4.49D-04 DEPred=-4.50D-04 R= 9.96D-01 TightC=F SS= 1.41D+00 RLast= 6.97D-02 DXNew= 8.4853D-01 2.0907D-01 Trust test= 9.96D-01 RLast= 6.97D-02 DXMaxT set to 5.05D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00237 0.01254 0.01262 Eigenvalues --- 0.02681 0.02681 0.02681 0.02698 0.03981 Eigenvalues --- 0.03982 0.05162 0.05320 0.08946 0.09153 Eigenvalues --- 0.12736 0.12737 0.14154 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16587 0.20290 0.21971 Eigenvalues --- 0.22000 0.24332 0.28394 0.28519 0.30326 Eigenvalues --- 0.37124 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37418 0.37609 Eigenvalues --- 0.53930 0.59513 RFO step: Lambda=-3.60403837D-05 EMin= 2.36821847D-03 Quartic linear search produced a step of -0.00584. Iteration 1 RMS(Cart)= 0.00394277 RMS(Int)= 0.00000674 Iteration 2 RMS(Cart)= 0.00000676 RMS(Int)= 0.00000270 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000270 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05296 -0.00040 -0.00002 -0.00086 -0.00088 2.05209 R2 2.05300 -0.00041 -0.00002 -0.00088 -0.00090 2.05210 R3 2.91259 0.00057 0.00002 0.00183 0.00186 2.91444 R4 2.87175 0.00057 0.00011 0.00109 0.00120 2.87295 R5 2.05300 -0.00041 -0.00002 -0.00088 -0.00090 2.05210 R6 2.05296 -0.00040 -0.00002 -0.00086 -0.00088 2.05209 R7 2.87175 0.00057 0.00011 0.00109 0.00120 2.87295 R8 2.48620 0.00048 -0.00002 0.00089 0.00088 2.48708 R9 2.03465 -0.00021 -0.00003 -0.00028 -0.00031 2.03434 R10 2.02768 0.00019 0.00000 0.00052 0.00052 2.02820 R11 2.03218 -0.00017 -0.00002 -0.00028 -0.00030 2.03188 R12 2.48620 0.00048 -0.00002 0.00089 0.00088 2.48708 R13 2.03465 -0.00021 -0.00003 -0.00028 -0.00031 2.03434 R14 2.02768 0.00019 0.00000 0.00052 0.00052 2.02820 R15 2.03218 -0.00017 -0.00002 -0.00028 -0.00030 2.03188 A1 1.87699 -0.00020 0.00004 -0.00469 -0.00465 1.87234 A2 1.90339 -0.00016 -0.00002 -0.00138 -0.00141 1.90198 A3 1.90837 0.00022 -0.00004 0.00336 0.00332 1.91169 A4 1.90351 -0.00016 -0.00002 -0.00155 -0.00157 1.90194 A5 1.90862 0.00020 -0.00005 0.00311 0.00306 1.91168 A6 1.96107 0.00010 0.00008 0.00086 0.00095 1.96202 A7 1.90351 -0.00016 -0.00002 -0.00155 -0.00157 1.90194 A8 1.90339 -0.00016 -0.00002 -0.00138 -0.00141 1.90198 A9 1.96107 0.00010 0.00008 0.00086 0.00095 1.96202 A10 1.87699 -0.00020 0.00004 -0.00469 -0.00465 1.87234 A11 1.90862 0.00020 -0.00005 0.00311 0.00306 1.91168 A12 1.90837 0.00022 -0.00004 0.00336 0.00332 1.91169 A13 2.17215 0.00061 -0.00007 0.00344 0.00336 2.17551 A14 2.02383 0.00020 0.00011 0.00079 0.00090 2.02473 A15 2.08721 -0.00081 -0.00004 -0.00422 -0.00426 2.08295 A16 2.12400 0.00018 -0.00004 0.00144 0.00140 2.12540 A17 2.12804 0.00009 -0.00010 0.00141 0.00130 2.12934 A18 2.03114 -0.00027 0.00014 -0.00283 -0.00270 2.02844 A19 2.17215 0.00061 -0.00007 0.00344 0.00336 2.17551 A20 2.02383 0.00020 0.00011 0.00079 0.00090 2.02473 A21 2.08721 -0.00081 -0.00004 -0.00422 -0.00426 2.08295 A22 2.12400 0.00018 -0.00004 0.00144 0.00140 2.12540 A23 2.12804 0.00009 -0.00010 0.00141 0.00130 2.12934 A24 2.03114 -0.00027 0.00014 -0.00283 -0.00270 2.02844 D1 3.14155 -0.00001 0.00000 0.00023 0.00022 -3.14141 D2 -1.09647 -0.00043 0.00003 -0.00706 -0.00702 -1.10350 D3 1.02234 -0.00021 0.00002 -0.00320 -0.00318 1.01916 D4 1.09638 0.00042 -0.00003 0.00751 0.00747 1.10386 D5 3.14155 -0.00001 0.00000 0.00023 0.00022 -3.14141 D6 -1.02282 0.00022 -0.00001 0.00408 0.00407 -1.01876 D7 -1.02282 0.00022 -0.00001 0.00408 0.00407 -1.01876 D8 1.02234 -0.00021 0.00002 -0.00320 -0.00318 1.01916 D9 3.14115 0.00002 0.00001 0.00065 0.00066 -3.14137 D10 -1.02409 0.00000 -0.00001 0.00085 0.00084 -1.02325 D11 2.11628 0.00002 0.00001 0.00260 0.00260 2.11888 D12 1.02685 -0.00001 -0.00001 -0.00107 -0.00108 1.02577 D13 -2.11596 0.00001 0.00000 0.00068 0.00068 -2.11528 D14 -3.14006 -0.00001 -0.00001 -0.00030 -0.00031 -3.14036 D15 0.00032 0.00001 0.00000 0.00145 0.00145 0.00177 D16 -3.14006 -0.00001 -0.00001 -0.00030 -0.00031 -3.14036 D17 0.00032 0.00001 0.00000 0.00145 0.00145 0.00177 D18 1.02685 -0.00001 -0.00001 -0.00107 -0.00108 1.02577 D19 -2.11596 0.00001 0.00000 0.00068 0.00068 -2.11528 D20 -1.02409 0.00000 -0.00001 0.00085 0.00084 -1.02325 D21 2.11628 0.00002 0.00001 0.00260 0.00260 2.11888 D22 -3.14008 -0.00009 -0.00002 -0.00263 -0.00265 3.14046 D23 -0.00202 0.00009 0.00002 0.00354 0.00356 0.00154 D24 0.00277 -0.00011 -0.00003 -0.00443 -0.00447 -0.00169 D25 3.14083 0.00006 0.00001 0.00173 0.00174 -3.14061 D26 -3.14008 -0.00009 -0.00002 -0.00263 -0.00265 3.14046 D27 -0.00202 0.00009 0.00002 0.00354 0.00356 0.00154 D28 0.00277 -0.00011 -0.00003 -0.00443 -0.00447 -0.00169 D29 3.14083 0.00006 0.00001 0.00173 0.00174 -3.14061 Item Value Threshold Converged? Maximum Force 0.000806 0.000450 NO RMS Force 0.000288 0.000300 YES Maximum Displacement 0.013216 0.001800 NO RMS Displacement 0.003942 0.001200 NO Predicted change in Energy=-1.802312D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439597 -0.633556 -0.000699 2 1 0 1.083255 -0.616835 0.873739 3 1 0 1.083135 -0.616641 -0.875230 4 6 0 -0.439598 0.633556 -0.000537 5 1 0 -1.083370 0.616702 -0.874897 6 1 0 -1.083021 0.616774 0.874071 7 6 0 -0.384618 -1.911048 -0.000791 8 6 0 0.119523 -3.126766 0.000399 9 1 0 -1.453522 -1.783189 -0.002446 10 1 0 -0.506783 -3.998352 0.001310 11 1 0 1.180065 -3.303840 0.002954 12 6 0 0.384618 1.911048 -0.000761 13 6 0 -0.119523 3.126766 0.000648 14 1 0 1.453522 1.783190 -0.002712 15 1 0 0.506783 3.998352 0.001452 16 1 0 -1.180065 3.303840 0.003499 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085917 0.000000 3 H 1.085925 1.748969 0.000000 4 C 1.542257 2.155671 2.155643 0.000000 5 H 2.155643 3.045259 2.492966 1.085925 0.000000 6 H 2.155671 2.492899 3.045259 1.085917 1.748969 7 C 1.520302 2.143465 2.143463 2.545198 2.764387 8 C 2.513672 2.826881 2.827720 3.801663 4.028231 9 H 2.214850 2.926316 2.925272 2.620822 2.580245 10 H 3.495353 3.837188 3.838246 4.632396 4.732749 11 H 2.771051 2.826240 2.828717 4.257512 4.611335 12 C 2.545198 2.764604 2.764387 1.520302 2.143463 13 C 3.801663 4.027842 4.028231 2.513672 2.827720 14 H 2.620822 2.581740 2.580245 2.214850 2.925272 15 H 4.632396 4.732140 4.732749 3.495353 3.838246 16 H 4.257512 4.609948 4.611335 2.771051 2.828717 6 7 8 9 10 6 H 0.000000 7 C 2.764604 0.000000 8 C 4.027842 1.316104 0.000000 9 H 2.581740 1.076525 2.068738 0.000000 10 H 4.732140 2.090877 1.073277 2.408999 0.000000 11 H 4.609948 2.094783 1.075226 3.041084 1.824228 12 C 2.143465 3.898736 5.044784 4.126276 5.976254 13 C 2.826881 5.044784 6.258099 5.087949 7.135635 14 H 2.926316 4.126276 5.087949 4.601083 6.104837 15 H 3.837188 5.976254 7.135635 6.104837 8.060682 16 H 2.826240 5.275207 6.560612 5.094377 7.333166 11 12 13 14 15 11 H 0.000000 12 C 5.275207 0.000000 13 C 6.560612 1.316104 0.000000 14 H 5.094377 1.076525 2.068738 0.000000 15 H 7.333166 2.090877 1.073277 2.408999 0.000000 16 H 7.016526 2.094783 1.075226 3.041084 1.824228 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 -0.634055 -0.438878 -0.000510 2 1 0 -0.618064 -1.082554 0.873928 3 1 0 -0.617871 -1.082435 -0.875041 4 6 0 0.634055 0.438878 -0.000348 5 1 0 0.617932 1.082669 -0.874708 6 1 0 0.618003 1.082320 0.874261 7 6 0 -1.910610 0.386788 -0.000602 8 6 0 -3.126900 -0.115973 0.000588 9 1 0 -1.781538 1.455546 -0.002257 10 1 0 -3.997774 0.511322 0.001499 11 1 0 -3.305178 -1.176314 0.003143 12 6 0 1.910610 -0.386788 -0.000572 13 6 0 3.126900 0.115973 0.000837 14 1 0 1.781538 -1.455545 -0.002522 15 1 0 3.997774 -0.511323 0.001641 16 1 0 3.305177 1.176313 0.003688 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1229516 1.2724297 1.2179681 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 211.0538742559 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.57D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000064 Ang= -0.01 deg. Keep R1 ints in memory in canonical form, NReq=4721953. 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) = -231.685394762 A.U. after 8 cycles NFock= 8 Conv=0.79D-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 0.000245196 -0.000266622 0.000005870 2 1 -0.000046591 -0.000075592 0.000021545 3 1 -0.000053745 -0.000075057 -0.000026126 4 6 -0.000245194 0.000266621 0.000005954 5 1 0.000053738 0.000075059 -0.000026136 6 1 0.000046597 0.000075591 0.000021538 7 6 0.000100118 0.000190663 -0.000089630 8 6 0.000075559 0.000131891 0.000236529 9 1 0.000016541 -0.000076529 0.000008596 10 1 -0.000077384 0.000088710 -0.000085086 11 1 -0.000008836 0.000050617 -0.000071733 12 6 -0.000100142 -0.000190656 -0.000089616 13 6 -0.000075495 -0.000131907 0.000236541 14 1 -0.000016539 0.000076529 0.000008606 15 1 0.000077361 -0.000088704 -0.000085113 16 1 0.000008817 -0.000050612 -0.000071739 ------------------------------------------------------------------- Cartesian Forces: Max 0.000266622 RMS 0.000114990 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000381271 RMS 0.000100273 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= -1.45D-05 DEPred=-1.80D-05 R= 8.04D-01 TightC=F SS= 1.41D+00 RLast= 2.14D-02 DXNew= 8.4853D-01 6.4071D-02 Trust test= 8.04D-01 RLast= 2.14D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00236 0.00237 0.00237 0.01251 0.01260 Eigenvalues --- 0.02681 0.02681 0.02681 0.02843 0.03965 Eigenvalues --- 0.03966 0.05320 0.05410 0.09160 0.09173 Eigenvalues --- 0.12747 0.12748 0.14050 0.15806 0.16000 Eigenvalues --- 0.16000 0.16000 0.16246 0.19921 0.21962 Eigenvalues --- 0.22000 0.24358 0.28312 0.28519 0.33048 Eigenvalues --- 0.37042 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37335 0.37756 Eigenvalues --- 0.53930 0.60577 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.33191589D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83626 0.16374 Iteration 1 RMS(Cart)= 0.00101144 RMS(Int)= 0.00000099 Iteration 2 RMS(Cart)= 0.00000095 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05209 -0.00001 0.00014 -0.00024 -0.00009 2.05199 R2 2.05210 -0.00001 0.00015 -0.00024 -0.00010 2.05200 R3 2.91444 0.00017 -0.00030 0.00092 0.00062 2.91506 R4 2.87295 -0.00038 -0.00020 -0.00076 -0.00096 2.87200 R5 2.05210 -0.00001 0.00015 -0.00024 -0.00010 2.05200 R6 2.05209 -0.00001 0.00014 -0.00024 -0.00009 2.05199 R7 2.87295 -0.00038 -0.00020 -0.00076 -0.00096 2.87200 R8 2.48708 -0.00025 -0.00014 -0.00022 -0.00036 2.48671 R9 2.03434 -0.00003 0.00005 -0.00015 -0.00010 2.03423 R10 2.02820 -0.00003 -0.00009 0.00005 -0.00003 2.02817 R11 2.03188 -0.00002 0.00005 -0.00012 -0.00007 2.03181 R12 2.48708 -0.00025 -0.00014 -0.00022 -0.00036 2.48671 R13 2.03434 -0.00003 0.00005 -0.00015 -0.00010 2.03423 R14 2.02820 -0.00003 -0.00009 0.00005 -0.00003 2.02817 R15 2.03188 -0.00002 0.00005 -0.00012 -0.00007 2.03181 A1 1.87234 0.00001 0.00076 -0.00040 0.00036 1.87270 A2 1.90198 0.00007 0.00023 0.00013 0.00036 1.90234 A3 1.91169 -0.00002 -0.00054 0.00027 -0.00027 1.91142 A4 1.90194 0.00007 0.00026 0.00011 0.00037 1.90230 A5 1.91168 -0.00002 -0.00050 0.00020 -0.00030 1.91138 A6 1.96202 -0.00012 -0.00016 -0.00031 -0.00047 1.96155 A7 1.90194 0.00007 0.00026 0.00011 0.00037 1.90230 A8 1.90198 0.00007 0.00023 0.00013 0.00036 1.90234 A9 1.96202 -0.00012 -0.00016 -0.00031 -0.00047 1.96155 A10 1.87234 0.00001 0.00076 -0.00040 0.00036 1.87270 A11 1.91168 -0.00002 -0.00050 0.00020 -0.00030 1.91138 A12 1.91169 -0.00002 -0.00054 0.00027 -0.00027 1.91142 A13 2.17551 -0.00012 -0.00055 0.00024 -0.00031 2.17520 A14 2.02473 0.00013 -0.00015 0.00090 0.00075 2.02548 A15 2.08295 -0.00002 0.00070 -0.00114 -0.00044 2.08251 A16 2.12540 -0.00012 -0.00023 -0.00036 -0.00059 2.12481 A17 2.12934 0.00001 -0.00021 0.00026 0.00005 2.12939 A18 2.02844 0.00011 0.00044 0.00010 0.00054 2.02898 A19 2.17551 -0.00012 -0.00055 0.00024 -0.00031 2.17520 A20 2.02473 0.00013 -0.00015 0.00090 0.00075 2.02548 A21 2.08295 -0.00002 0.00070 -0.00114 -0.00044 2.08251 A22 2.12540 -0.00012 -0.00023 -0.00036 -0.00059 2.12481 A23 2.12934 0.00001 -0.00021 0.00026 0.00005 2.12939 A24 2.02844 0.00011 0.00044 0.00010 0.00054 2.02898 D1 -3.14141 0.00000 -0.00004 -0.00025 -0.00028 3.14149 D2 -1.10350 0.00009 0.00115 -0.00059 0.00056 -1.10294 D3 1.01916 0.00005 0.00052 -0.00037 0.00015 1.01931 D4 1.10386 -0.00010 -0.00122 0.00010 -0.00112 1.10273 D5 -3.14141 0.00000 -0.00004 -0.00025 -0.00028 3.14149 D6 -1.01876 -0.00005 -0.00067 -0.00002 -0.00069 -1.01945 D7 -1.01876 -0.00005 -0.00067 -0.00002 -0.00069 -1.01945 D8 1.01916 0.00005 0.00052 -0.00037 0.00015 1.01931 D9 -3.14137 0.00000 -0.00011 -0.00015 -0.00026 3.14156 D10 -1.02325 0.00001 -0.00014 0.00164 0.00150 -1.02175 D11 2.11888 0.00000 -0.00043 0.00162 0.00119 2.12007 D12 1.02577 0.00000 0.00018 0.00143 0.00161 1.02738 D13 -2.11528 0.00000 -0.00011 0.00141 0.00129 -2.11398 D14 -3.14036 0.00001 0.00005 0.00150 0.00155 -3.13881 D15 0.00177 0.00000 -0.00024 0.00148 0.00124 0.00301 D16 -3.14036 0.00001 0.00005 0.00150 0.00155 -3.13881 D17 0.00177 0.00000 -0.00024 0.00148 0.00124 0.00301 D18 1.02577 0.00000 0.00018 0.00143 0.00161 1.02738 D19 -2.11528 0.00000 -0.00011 0.00141 0.00129 -2.11398 D20 -1.02325 0.00001 -0.00014 0.00164 0.00150 -1.02175 D21 2.11888 0.00000 -0.00043 0.00162 0.00119 2.12007 D22 3.14046 0.00007 0.00043 0.00146 0.00189 -3.14084 D23 0.00154 -0.00006 -0.00058 -0.00133 -0.00192 -0.00038 D24 -0.00169 0.00008 0.00073 0.00148 0.00221 0.00052 D25 -3.14061 -0.00006 -0.00028 -0.00131 -0.00160 3.14098 D26 3.14046 0.00007 0.00043 0.00146 0.00189 -3.14084 D27 0.00154 -0.00006 -0.00058 -0.00133 -0.00192 -0.00038 D28 -0.00169 0.00008 0.00073 0.00148 0.00221 0.00052 D29 -3.14061 -0.00006 -0.00028 -0.00131 -0.00160 3.14098 Item Value Threshold Converged? Maximum Force 0.000381 0.000450 YES RMS Force 0.000100 0.000300 YES Maximum Displacement 0.002922 0.001800 NO RMS Displacement 0.001012 0.001200 YES Predicted change in Energy=-1.587866D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439827 -0.633596 -0.001052 2 1 0 1.083407 -0.617215 0.873389 3 1 0 1.083088 -0.617174 -0.875733 4 6 0 -0.439827 0.633596 -0.000890 5 1 0 -1.083322 0.617235 -0.875400 6 1 0 -1.083173 0.617154 0.873722 7 6 0 -0.384436 -1.910455 -0.000962 8 6 0 0.119701 -3.125963 0.001945 9 1 0 -1.453348 -1.783140 -0.003714 10 1 0 -0.507052 -3.997206 0.001177 11 1 0 1.180208 -3.303018 0.004186 12 6 0 0.384436 1.910455 -0.000933 13 6 0 -0.119701 3.125963 0.002194 14 1 0 1.453347 1.783141 -0.003979 15 1 0 0.507053 3.997206 0.001319 16 1 0 -1.180207 3.303018 0.004731 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085869 0.000000 3 H 1.085874 1.749122 0.000000 4 C 1.542585 2.156185 2.156165 0.000000 5 H 2.156165 3.045792 2.493411 1.085874 0.000000 6 H 2.156185 2.493539 3.045792 1.085869 1.749122 7 C 1.519795 2.142784 2.142762 2.544654 2.764470 8 C 2.512843 2.825237 2.827094 3.800970 4.028465 9 H 2.214852 2.926400 2.924620 2.620658 2.580418 10 H 3.494346 3.835969 3.836944 4.631291 4.732181 11 H 2.770199 2.824611 2.827976 4.256933 4.611467 12 C 2.544654 2.764437 2.764470 1.519795 2.142762 13 C 3.800970 4.027137 4.028465 2.512843 2.827094 14 H 2.620658 2.582312 2.580418 2.214852 2.924620 15 H 4.631291 4.731339 4.732181 3.494346 3.836944 16 H 4.256933 4.609418 4.611467 2.770199 2.827976 6 7 8 9 10 6 H 0.000000 7 C 2.764437 0.000000 8 C 4.027137 1.315912 0.000000 9 H 2.582312 1.076470 2.068258 0.000000 10 H 4.731339 2.090352 1.073259 2.407818 0.000000 11 H 4.609418 2.094606 1.075188 3.040676 1.824488 12 C 2.142784 3.897501 5.043372 4.125543 5.974547 13 C 2.825237 5.043372 6.256509 5.087037 7.133694 14 H 2.926400 4.125543 5.087037 4.600786 6.103737 15 H 3.835969 5.974547 7.133694 6.103737 8.058477 16 H 2.824611 5.273858 6.559083 5.093494 7.331195 11 12 13 14 15 11 H 0.000000 12 C 5.273858 0.000000 13 C 6.559083 1.315912 0.000000 14 H 5.093494 1.076470 2.068258 0.000000 15 H 7.331195 2.090352 1.073259 2.407818 0.000000 16 H 7.015075 2.094606 1.075188 3.040676 1.824488 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 -0.634127 -0.439061 -0.001085 2 1 0 -0.618523 -1.082661 0.873356 3 1 0 -0.618482 -1.082341 -0.875766 4 6 0 0.634127 0.439061 -0.000923 5 1 0 0.618543 1.082576 -0.875433 6 1 0 0.618462 1.082427 0.873689 7 6 0 -1.909989 0.386745 -0.000995 8 6 0 -3.126106 -0.115924 0.001912 9 1 0 -1.781383 1.455502 -0.003747 10 1 0 -3.996591 0.511882 0.001144 11 1 0 -3.304442 -1.176216 0.004153 12 6 0 1.909989 -0.386744 -0.000966 13 6 0 3.126106 0.115923 0.002161 14 1 0 1.781383 -1.455501 -0.004012 15 1 0 3.996591 -0.511883 0.001286 16 1 0 3.304442 1.176215 0.004698 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1194351 1.2730727 1.2185496 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 211.0878585944 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000018 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4721953. 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) = -231.685396223 A.U. after 8 cycles NFock= 8 Conv=0.73D-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 -0.000005798 -0.000071381 0.000024083 2 1 -0.000018268 0.000006916 0.000022238 3 1 -0.000025272 0.000011257 -0.000037883 4 6 0.000005805 0.000071379 0.000024086 5 1 0.000025261 -0.000011255 -0.000037891 6 1 0.000018274 -0.000006918 0.000022232 7 6 -0.000016017 0.000106961 0.000005234 8 6 0.000060680 -0.000103644 -0.000083187 9 1 -0.000012833 0.000001824 -0.000000789 10 1 -0.000015853 0.000021386 0.000032107 11 1 0.000007461 0.000009998 0.000038201 12 6 0.000016018 -0.000106961 0.000005222 13 6 -0.000060702 0.000103650 -0.000083163 14 1 0.000012832 -0.000001824 -0.000000793 15 1 0.000015861 -0.000021388 0.000032102 16 1 -0.000007451 -0.000010000 0.000038202 ------------------------------------------------------------------- Cartesian Forces: Max 0.000106961 RMS 0.000043482 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000086751 RMS 0.000023588 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= -1.46D-06 DEPred=-1.59D-06 R= 9.20D-01 TightC=F SS= 1.41D+00 RLast= 7.94D-03 DXNew= 8.4853D-01 2.3824D-02 Trust test= 9.20D-01 RLast= 7.94D-03 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00216 0.00237 0.00237 0.01250 0.01255 Eigenvalues --- 0.02679 0.02681 0.02681 0.03695 0.03968 Eigenvalues --- 0.03971 0.05320 0.05331 0.09157 0.09311 Eigenvalues --- 0.12743 0.12744 0.14328 0.14826 0.16000 Eigenvalues --- 0.16000 0.16000 0.16297 0.20114 0.21962 Eigenvalues --- 0.22000 0.24591 0.27747 0.28519 0.31620 Eigenvalues --- 0.37047 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37341 0.37560 Eigenvalues --- 0.53930 0.63104 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.02597333D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.84164 0.11763 0.04073 Iteration 1 RMS(Cart)= 0.00253341 RMS(Int)= 0.00000282 Iteration 2 RMS(Cart)= 0.00000401 RMS(Int)= 0.00000008 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05199 0.00001 0.00005 -0.00006 -0.00001 2.05198 R2 2.05200 0.00002 0.00005 -0.00005 0.00001 2.05201 R3 2.91506 0.00000 -0.00017 0.00030 0.00013 2.91519 R4 2.87200 -0.00004 0.00010 -0.00040 -0.00030 2.87170 R5 2.05200 0.00002 0.00005 -0.00005 0.00001 2.05201 R6 2.05199 0.00001 0.00005 -0.00006 -0.00001 2.05198 R7 2.87200 -0.00004 0.00010 -0.00040 -0.00030 2.87170 R8 2.48671 0.00009 0.00002 0.00007 0.00009 2.48680 R9 2.03423 0.00001 0.00003 -0.00002 0.00001 2.03424 R10 2.02817 -0.00001 -0.00002 -0.00001 -0.00002 2.02814 R11 2.03181 0.00001 0.00002 -0.00003 0.00000 2.03181 R12 2.48671 0.00009 0.00002 0.00007 0.00009 2.48680 R13 2.03423 0.00001 0.00003 -0.00002 0.00001 2.03424 R14 2.02817 -0.00001 -0.00002 -0.00001 -0.00002 2.02814 R15 2.03181 0.00001 0.00002 -0.00003 0.00000 2.03181 A1 1.87270 0.00003 0.00013 0.00019 0.00033 1.87303 A2 1.90234 -0.00002 0.00000 -0.00008 -0.00008 1.90226 A3 1.91142 0.00000 -0.00009 0.00007 -0.00003 1.91139 A4 1.90230 -0.00002 0.00001 -0.00010 -0.00009 1.90221 A5 1.91138 -0.00001 -0.00008 -0.00001 -0.00008 1.91130 A6 1.96155 0.00003 0.00004 -0.00007 -0.00003 1.96152 A7 1.90230 -0.00002 0.00001 -0.00010 -0.00009 1.90221 A8 1.90234 -0.00002 0.00000 -0.00008 -0.00008 1.90226 A9 1.96155 0.00003 0.00004 -0.00007 -0.00003 1.96152 A10 1.87270 0.00003 0.00013 0.00019 0.00033 1.87303 A11 1.91138 -0.00001 -0.00008 -0.00001 -0.00008 1.91130 A12 1.91142 0.00000 -0.00009 0.00007 -0.00003 1.91139 A13 2.17520 -0.00001 -0.00009 -0.00001 -0.00010 2.17510 A14 2.02548 0.00001 -0.00016 0.00034 0.00019 2.02567 A15 2.08251 0.00001 0.00024 -0.00033 -0.00009 2.08242 A16 2.12481 -0.00003 0.00004 -0.00028 -0.00025 2.12457 A17 2.12939 0.00000 -0.00006 0.00009 0.00003 2.12941 A18 2.02898 0.00002 0.00002 0.00020 0.00022 2.02920 A19 2.17520 -0.00001 -0.00009 -0.00001 -0.00010 2.17510 A20 2.02548 0.00001 -0.00016 0.00034 0.00019 2.02567 A21 2.08251 0.00001 0.00024 -0.00033 -0.00009 2.08242 A22 2.12481 -0.00003 0.00004 -0.00028 -0.00025 2.12457 A23 2.12939 0.00000 -0.00006 0.00009 0.00003 2.12941 A24 2.02898 0.00002 0.00002 0.00020 0.00022 2.02920 D1 3.14149 0.00000 0.00004 0.00002 0.00005 3.14154 D2 -1.10294 0.00001 0.00020 0.00015 0.00035 -1.10259 D3 1.01931 0.00000 0.00011 0.00014 0.00024 1.01955 D4 1.10273 -0.00001 -0.00013 -0.00012 -0.00025 1.10249 D5 3.14149 0.00000 0.00004 0.00002 0.00005 3.14154 D6 -1.01945 0.00000 -0.00006 0.00000 -0.00006 -1.01950 D7 -1.01945 0.00000 -0.00006 0.00000 -0.00006 -1.01950 D8 1.01931 0.00000 0.00011 0.00014 0.00024 1.01955 D9 3.14156 0.00000 0.00001 0.00012 0.00013 -3.14149 D10 -1.02175 0.00000 -0.00027 0.00318 0.00291 -1.01884 D11 2.12007 -0.00001 -0.00029 0.00276 0.00246 2.12254 D12 1.02738 0.00002 -0.00021 0.00345 0.00324 1.03062 D13 -2.11398 0.00002 -0.00023 0.00303 0.00279 -2.11119 D14 -3.13881 0.00001 -0.00023 0.00328 0.00304 -3.13577 D15 0.00301 0.00000 -0.00026 0.00286 0.00260 0.00561 D16 -3.13881 0.00001 -0.00023 0.00328 0.00304 -3.13577 D17 0.00301 0.00000 -0.00026 0.00286 0.00260 0.00561 D18 1.02738 0.00002 -0.00021 0.00345 0.00324 1.03062 D19 -2.11398 0.00002 -0.00023 0.00303 0.00279 -2.11119 D20 -1.02175 0.00000 -0.00027 0.00318 0.00291 -1.01884 D21 2.12007 -0.00001 -0.00029 0.00276 0.00246 2.12254 D22 -3.14084 -0.00003 -0.00019 -0.00057 -0.00076 3.14159 D23 -0.00038 0.00003 0.00016 0.00035 0.00051 0.00014 D24 0.00052 -0.00002 -0.00017 -0.00013 -0.00030 0.00022 D25 3.14098 0.00004 0.00018 0.00079 0.00097 -3.14124 D26 -3.14084 -0.00003 -0.00019 -0.00057 -0.00076 3.14159 D27 -0.00038 0.00003 0.00016 0.00035 0.00051 0.00014 D28 0.00052 -0.00002 -0.00017 -0.00013 -0.00030 0.00022 D29 3.14098 0.00004 0.00018 0.00079 0.00097 -3.14124 Item Value Threshold Converged? Maximum Force 0.000087 0.000450 YES RMS Force 0.000024 0.000300 YES Maximum Displacement 0.010124 0.001800 NO RMS Displacement 0.002534 0.001200 NO Predicted change in Energy=-2.772461D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.439831 -0.633634 -0.002400 2 1 0 1.083249 -0.617280 0.872152 3 1 0 1.082967 -0.617202 -0.877177 4 6 0 -0.439832 0.633635 -0.002239 5 1 0 -1.083202 0.617262 -0.876845 6 1 0 -1.083015 0.617219 0.872485 7 6 0 -0.384414 -1.910317 -0.002405 8 6 0 0.119788 -3.125838 0.003779 9 1 0 -1.453337 -1.783152 -0.007724 10 1 0 -0.507134 -3.996946 0.003469 11 1 0 1.180284 -3.302862 0.009543 12 6 0 0.384414 1.910317 -0.002376 13 6 0 -0.119787 3.125838 0.004029 14 1 0 1.453335 1.783152 -0.007989 15 1 0 0.507135 3.996946 0.003611 16 1 0 -1.180282 3.302861 0.010088 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085862 0.000000 3 H 1.085877 1.749330 0.000000 4 C 1.542653 2.156182 2.156160 0.000000 5 H 2.156160 3.045750 2.493229 1.085877 0.000000 6 H 2.156182 2.493329 3.045750 1.085862 1.749330 7 C 1.519638 2.142622 2.142565 2.544555 2.764345 8 C 2.512677 2.824038 2.827907 3.800900 4.029080 9 H 2.214838 2.927065 2.923736 2.620702 2.579604 10 H 3.494087 3.834850 3.837529 4.631073 4.732624 11 H 2.770052 2.822385 2.829932 4.256867 4.612638 12 C 2.544555 2.764402 2.764345 1.519638 2.142565 13 C 3.800900 4.026396 4.029080 2.512677 2.827907 14 H 2.620702 2.583348 2.579604 2.214838 2.923736 15 H 4.631073 4.730471 4.732624 3.494087 3.837529 16 H 4.256867 4.608061 4.612638 2.770052 2.829932 6 7 8 9 10 6 H 0.000000 7 C 2.764402 0.000000 8 C 4.026396 1.315960 0.000000 9 H 2.583348 1.076474 2.068251 0.000000 10 H 4.730471 2.090243 1.073248 2.407553 0.000000 11 H 4.608061 2.094661 1.075185 3.040687 1.824601 12 C 2.142622 3.897222 5.043106 4.125417 5.974165 13 C 2.824038 5.043106 6.256264 5.086912 7.133308 14 H 2.927065 4.125417 5.086912 4.600790 6.103532 15 H 3.834850 5.974165 7.133308 6.103532 8.057981 16 H 2.822385 5.273593 6.558841 5.093368 7.330781 11 12 13 14 15 11 H 0.000000 12 C 5.273593 0.000000 13 C 6.558841 1.315960 0.000000 14 H 5.093368 1.076474 2.068251 0.000000 15 H 7.330781 2.090243 1.073248 2.407553 0.000000 16 H 7.014830 2.094661 1.075185 3.040687 1.824601 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 -0.634174 -0.439053 -0.002225 2 1 0 -0.618609 -1.082490 0.872327 3 1 0 -0.618531 -1.082209 -0.877002 4 6 0 0.634174 0.439054 -0.002063 5 1 0 0.618592 1.082443 -0.876670 6 1 0 0.618549 1.082257 0.872660 7 6 0 -1.909843 0.386759 -0.002230 8 6 0 -3.125983 -0.115950 0.003955 9 1 0 -1.781366 1.455525 -0.007549 10 1 0 -3.996321 0.512040 0.003644 11 1 0 -3.304308 -1.176229 0.009719 12 6 0 1.909844 -0.386759 -0.002200 13 6 0 3.125982 0.115949 0.004204 14 1 0 1.781367 -1.455523 -0.007814 15 1 0 3.996320 -0.512041 0.003786 16 1 0 3.304308 1.176226 0.010264 --------------------------------------------------------------------- Rotational constants (GHZ): 21.1185794 1.2731843 1.2186578 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 211.0933754132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000004 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4721953. 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) = -231.685396681 A.U. after 8 cycles NFock= 8 Conv=0.79D-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 -0.000037497 0.000012283 0.000014237 2 1 0.000010363 0.000005531 -0.000005657 3 1 -0.000003826 0.000022340 -0.000022193 4 6 0.000037500 -0.000012284 0.000014226 5 1 0.000003820 -0.000022339 -0.000022195 6 1 -0.000010365 -0.000005531 -0.000005655 7 6 -0.000009442 -0.000022112 0.000040608 8 6 0.000000426 -0.000039639 0.000017078 9 1 -0.000007839 0.000012712 -0.000035417 10 1 0.000004388 -0.000004601 -0.000008893 11 1 0.000002343 0.000001641 0.000000242 12 6 0.000009453 0.000022109 0.000040607 13 6 -0.000000421 0.000039638 0.000017081 14 1 0.000007830 -0.000012710 -0.000035420 15 1 -0.000004390 0.000004601 -0.000008891 16 1 -0.000002342 -0.000001641 0.000000242 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040608 RMS 0.000018964 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000049178 RMS 0.000016107 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= -4.59D-07 DEPred=-2.77D-07 R= 1.65D+00 Trust test= 1.65D+00 RLast= 1.01D-02 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00011 0.00237 0.00237 0.01250 0.01432 Eigenvalues --- 0.02660 0.02681 0.02681 0.03965 0.03969 Eigenvalues --- 0.04968 0.05321 0.07376 0.09156 0.09326 Eigenvalues --- 0.12744 0.12774 0.14092 0.16000 0.16000 Eigenvalues --- 0.16000 0.16164 0.17766 0.19995 0.21963 Eigenvalues --- 0.22000 0.25054 0.28512 0.28519 0.36967 Eigenvalues --- 0.37054 0.37215 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37401 0.52787 Eigenvalues --- 0.53930 0.64625 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.89951432D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.34847 -0.38132 0.69588 0.33697 Iteration 1 RMS(Cart)= 0.02778231 RMS(Int)= 0.00033548 Iteration 2 RMS(Cart)= 0.00047742 RMS(Int)= 0.00000314 Iteration 3 RMS(Cart)= 0.00000008 RMS(Int)= 0.00000314 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05198 0.00000 0.00040 -0.00062 -0.00022 2.05176 R2 2.05201 0.00002 0.00040 -0.00041 -0.00001 2.05200 R3 2.91519 -0.00001 -0.00135 0.00299 0.00164 2.91683 R4 2.87170 0.00005 0.00078 -0.00388 -0.00310 2.86860 R5 2.05201 0.00002 0.00040 -0.00041 -0.00001 2.05200 R6 2.05198 0.00000 0.00040 -0.00062 -0.00022 2.05176 R7 2.87170 0.00005 0.00078 -0.00388 -0.00310 2.86860 R8 2.48680 0.00004 0.00002 0.00067 0.00069 2.48749 R9 2.03424 0.00001 0.00021 -0.00021 0.00000 2.03424 R10 2.02814 0.00000 -0.00013 -0.00005 -0.00018 2.02797 R11 2.03181 0.00000 0.00018 -0.00027 -0.00009 2.03171 R12 2.48680 0.00004 0.00002 0.00067 0.00069 2.48749 R13 2.03424 0.00001 0.00021 -0.00021 0.00000 2.03424 R14 2.02814 0.00000 -0.00013 -0.00005 -0.00018 2.02797 R15 2.03181 0.00000 0.00018 -0.00027 -0.00009 2.03171 A1 1.87303 0.00001 0.00098 0.00188 0.00286 1.87589 A2 1.90226 -0.00002 0.00016 -0.00084 -0.00068 1.90158 A3 1.91139 0.00000 -0.00082 0.00071 -0.00011 1.91128 A4 1.90221 -0.00002 0.00021 -0.00105 -0.00085 1.90137 A5 1.91130 0.00000 -0.00066 -0.00001 -0.00068 1.91062 A6 1.96152 0.00003 0.00018 -0.00057 -0.00039 1.96113 A7 1.90221 -0.00002 0.00021 -0.00105 -0.00085 1.90137 A8 1.90226 -0.00002 0.00016 -0.00084 -0.00068 1.90158 A9 1.96152 0.00003 0.00018 -0.00057 -0.00039 1.96113 A10 1.87303 0.00001 0.00098 0.00188 0.00286 1.87589 A11 1.91130 0.00000 -0.00066 -0.00001 -0.00068 1.91062 A12 1.91139 0.00000 -0.00082 0.00071 -0.00011 1.91128 A13 2.17510 0.00001 -0.00075 -0.00004 -0.00079 2.17431 A14 2.02567 -0.00002 -0.00120 0.00329 0.00209 2.02775 A15 2.08242 0.00001 0.00195 -0.00325 -0.00130 2.08112 A16 2.12457 0.00001 0.00030 -0.00274 -0.00245 2.12211 A17 2.12941 -0.00001 -0.00050 0.00086 0.00035 2.12976 A18 2.02920 0.00000 0.00021 0.00188 0.00207 2.03128 A19 2.17510 0.00001 -0.00075 -0.00004 -0.00079 2.17431 A20 2.02567 -0.00002 -0.00120 0.00329 0.00209 2.02775 A21 2.08242 0.00001 0.00195 -0.00325 -0.00130 2.08112 A22 2.12457 0.00001 0.00030 -0.00274 -0.00245 2.12211 A23 2.12941 -0.00001 -0.00050 0.00086 0.00035 2.12976 A24 2.02920 0.00000 0.00021 0.00188 0.00207 2.03128 D1 3.14154 0.00000 0.00018 0.00005 0.00024 -3.14141 D2 -1.10259 -0.00001 0.00157 0.00124 0.00281 -1.09979 D3 1.01955 -0.00001 0.00076 0.00118 0.00194 1.02149 D4 1.10249 0.00001 -0.00120 -0.00113 -0.00233 1.10016 D5 3.14154 0.00000 0.00018 0.00005 0.00024 -3.14141 D6 -1.01950 0.00001 -0.00062 -0.00001 -0.00063 -1.02013 D7 -1.01950 0.00001 -0.00062 -0.00001 -0.00063 -1.02013 D8 1.01955 -0.00001 0.00076 0.00118 0.00194 1.02149 D9 -3.14149 0.00000 -0.00004 0.00111 0.00107 -3.14042 D10 -1.01884 0.00000 -0.00373 0.03626 0.03254 -0.98631 D11 2.12254 0.00002 -0.00371 0.03313 0.02941 2.15195 D12 1.03062 0.00001 -0.00341 0.03894 0.03554 1.06615 D13 -2.11119 0.00002 -0.00339 0.03580 0.03242 -2.07877 D14 -3.13577 0.00001 -0.00348 0.03721 0.03373 -3.10203 D15 0.00561 0.00002 -0.00346 0.03408 0.03061 0.03622 D16 -3.13577 0.00001 -0.00348 0.03721 0.03373 -3.10203 D17 0.00561 0.00002 -0.00346 0.03408 0.03061 0.03622 D18 1.03062 0.00001 -0.00341 0.03894 0.03554 1.06615 D19 -2.11119 0.00002 -0.00339 0.03580 0.03242 -2.07877 D20 -1.01884 0.00000 -0.00373 0.03627 0.03254 -0.98631 D21 2.12254 0.00002 -0.00371 0.03313 0.02941 2.15195 D22 3.14159 0.00001 -0.00057 -0.00438 -0.00495 3.13664 D23 0.00014 0.00001 0.00045 0.00365 0.00410 0.00423 D24 0.00022 0.00000 -0.00059 -0.00115 -0.00174 -0.00152 D25 -3.14124 -0.00001 0.00043 0.00688 0.00731 -3.13393 D26 3.14159 0.00001 -0.00057 -0.00438 -0.00495 3.13664 D27 0.00014 0.00001 0.00045 0.00365 0.00410 0.00423 D28 0.00022 0.00000 -0.00059 -0.00115 -0.00174 -0.00152 D29 -3.14124 -0.00001 0.00043 0.00688 0.00731 -3.13393 Item Value Threshold Converged? Maximum Force 0.000049 0.000450 YES RMS Force 0.000016 0.000300 YES Maximum Displacement 0.110931 0.001800 NO RMS Displacement 0.027794 0.001200 NO Predicted change in Energy=-3.628963D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.440095 -0.633977 -0.016771 2 1 0 1.082143 -0.617663 0.858646 3 1 0 1.082022 -0.617303 -0.892424 4 6 0 -0.440100 0.633978 -0.016610 5 1 0 -1.082260 0.617365 -0.892091 6 1 0 -1.081913 0.617604 0.858978 7 6 0 -0.383721 -1.908983 -0.017526 8 6 0 0.120429 -3.124190 0.025064 9 1 0 -1.452331 -1.783985 -0.052834 10 1 0 -0.508306 -3.993874 0.026836 11 1 0 1.180106 -3.300646 0.068246 12 6 0 0.383716 1.908984 -0.017496 13 6 0 -0.120422 3.124189 0.025313 14 1 0 1.452317 1.783989 -0.053099 15 1 0 0.508313 3.993872 0.026977 16 1 0 -1.180088 3.300641 0.068791 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085747 0.000000 3 H 1.085870 1.751070 0.000000 4 C 1.543520 2.156363 2.156295 0.000000 5 H 2.156295 3.045492 2.491691 1.085870 0.000000 6 H 2.156363 2.491791 3.045492 1.085747 1.751070 7 C 1.517997 2.141014 2.140627 2.543586 2.763197 8 C 2.510996 2.811126 2.837416 3.799969 4.035700 9 H 2.214746 2.935075 2.913589 2.621540 2.570562 10 H 3.491457 3.823641 3.843879 4.628558 4.736810 11 H 2.768748 2.798700 2.851812 4.256000 4.625079 12 C 2.543586 2.763942 2.763197 1.517997 2.140627 13 C 3.799969 4.017719 4.035700 2.510996 2.837416 14 H 2.621540 2.595427 2.570562 2.214746 2.913589 15 H 4.628558 4.720933 4.736810 3.491457 3.843879 16 H 4.256000 4.592893 4.625079 2.768748 2.851812 6 7 8 9 10 6 H 0.000000 7 C 2.763942 0.000000 8 C 4.017719 1.316325 0.000000 9 H 2.595427 1.076475 2.067799 0.000000 10 H 4.720933 2.089081 1.073154 2.404400 0.000000 11 H 4.592893 2.095146 1.075136 3.040501 1.825655 12 C 2.141014 3.894334 5.040236 4.124360 5.970042 13 C 2.811126 5.040236 6.253019 5.086282 7.128623 14 H 2.935075 4.124360 5.086282 4.600807 6.101977 15 H 3.823641 5.970042 7.128623 6.101977 8.052179 16 H 2.798700 5.270847 6.555281 5.093361 7.325503 11 12 13 14 15 11 H 0.000000 12 C 5.270847 0.000000 13 C 6.555281 1.316325 0.000000 14 H 5.093361 1.076475 2.067799 0.000000 15 H 7.325503 2.089081 1.073154 2.404400 0.000000 16 H 7.010528 2.095146 1.075136 3.040501 1.825655 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 -0.634589 -0.439212 -0.014812 2 1 0 -0.619170 -1.081282 0.860606 3 1 0 -0.618809 -1.081161 -0.890464 4 6 0 0.634590 0.439216 -0.014650 5 1 0 0.618871 1.081399 -0.890132 6 1 0 0.619110 1.081052 0.860938 7 6 0 -1.908447 0.386379 -0.015566 8 6 0 -3.124355 -0.116079 0.027023 9 1 0 -1.781961 1.454814 -0.050875 10 1 0 -3.993162 0.513866 0.028795 11 1 0 -3.302286 -1.175509 0.070205 12 6 0 1.908448 -0.386374 -0.015537 13 6 0 3.124353 0.116072 0.027272 14 1 0 1.781965 -1.454800 -0.051140 15 1 0 3.993160 -0.513874 0.028937 16 1 0 3.302281 1.175491 0.070750 --------------------------------------------------------------------- Rotational constants (GHZ): 21.0876793 1.2744025 1.2199748 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 211.1527848141 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.55D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000020 Ang= 0.00 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=4721953. 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) = -231.685403655 A.U. after 10 cycles NFock= 10 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 -0.000401107 0.000917246 -0.000011925 2 1 0.000286281 -0.000003420 -0.000241021 3 1 0.000184410 0.000132405 0.000067883 4 6 0.000401104 -0.000917245 -0.000012096 5 1 -0.000184391 -0.000132410 0.000067923 6 1 -0.000286346 0.000003437 -0.000240944 7 6 -0.000023902 -0.001239596 0.000354442 8 6 -0.000543724 0.000463758 0.000727920 9 1 0.000028482 0.000174502 -0.000342566 10 1 0.000215961 -0.000256320 -0.000295180 11 1 -0.000016991 -0.000085493 -0.000259514 12 6 0.000023997 0.001239571 0.000354524 13 6 0.000543919 -0.000463809 0.000727743 14 1 -0.000028574 -0.000174478 -0.000342572 15 1 -0.000216040 0.000256340 -0.000295105 16 1 0.000016921 0.000085511 -0.000259512 ------------------------------------------------------------------- Cartesian Forces: Max 0.001239596 RMS 0.000424509 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000976696 RMS 0.000236345 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 DE= -6.97D-06 DEPred=-3.63D-06 R= 1.92D+00 TightC=F SS= 1.41D+00 RLast= 1.14D-01 DXNew= 8.4853D-01 3.4101D-01 Trust test= 1.92D+00 RLast= 1.14D-01 DXMaxT set to 5.05D-01 ITU= 1 0 1 1 1 1 0 Eigenvalues --- -0.01061 0.00005 0.00237 0.00238 0.01248 Eigenvalues --- 0.01538 0.02658 0.02681 0.02682 0.03958 Eigenvalues --- 0.03979 0.05327 0.05384 0.07937 0.09146 Eigenvalues --- 0.11044 0.12737 0.12787 0.14379 0.16000 Eigenvalues --- 0.16000 0.16000 0.16261 0.19865 0.21839 Eigenvalues --- 0.21969 0.22000 0.23527 0.28519 0.28847 Eigenvalues --- 0.37074 0.37197 0.37213 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37417 Eigenvalues --- 0.53930 0.57973 Eigenvalue 2 is 5.13D-05 Eigenvector: D18 D12 D16 D14 D20 1 -0.29511 -0.29511 -0.27475 -0.27475 -0.25436 D10 D19 D13 D17 D15 1 -0.25436 -0.23912 -0.23911 -0.21875 -0.21875 Use linear search instead of GDIIS. RFO step: Lambda=-1.06542491D-02 EMin=-1.06108420D-02 I= 1 Eig= -1.06D-02 Dot1= -4.07D-04 I= 1 Stepn= -6.00D-01 RXN= 6.00D-01 EDone=F Mixed 1 eigenvectors in step. Raw Step.Grad= 4.07D-04. RFO eigenvector is Hessian eigenvector with negative curvature. Taking step of 6.00D-01 in eigenvector direction(s). Step.Grad= -3.97D-05. Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12439970 RMS(Int)= 0.00713616 Iteration 2 RMS(Cart)= 0.00758622 RMS(Int)= 0.00204621 Iteration 3 RMS(Cart)= 0.00004214 RMS(Int)= 0.00204590 Iteration 4 RMS(Cart)= 0.00000010 RMS(Int)= 0.00204590 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05176 -0.00003 0.00000 -0.00076 -0.00076 2.05100 R2 2.05200 0.00006 0.00000 0.00220 0.00220 2.05419 R3 2.91683 -0.00024 0.00000 -0.03505 -0.03505 2.88178 R4 2.86860 0.00098 0.00000 0.10149 0.10149 2.97009 R5 2.05200 0.00006 0.00000 0.00220 0.00220 2.05419 R6 2.05176 -0.00003 0.00000 -0.00076 -0.00076 2.05100 R7 2.86860 0.00098 0.00000 0.10149 0.10149 2.97009 R8 2.48749 -0.00024 0.00000 0.02835 0.02835 2.51584 R9 2.03424 0.00000 0.00000 0.00582 0.00582 2.04007 R10 2.02797 0.00008 0.00000 0.00959 0.00959 2.03756 R11 2.03171 -0.00001 0.00000 0.00324 0.00324 2.03495 R12 2.48749 -0.00024 0.00000 0.02835 0.02835 2.51584 R13 2.03424 0.00000 0.00000 0.00582 0.00582 2.04007 R14 2.02797 0.00008 0.00000 0.00959 0.00959 2.03756 R15 2.03171 -0.00001 0.00000 0.00324 0.00324 2.03495 A1 1.87589 -0.00016 0.00000 -0.08099 -0.08397 1.79192 A2 1.90158 0.00002 0.00000 -0.03322 -0.03571 1.86587 A3 1.91128 0.00003 0.00000 0.05506 0.05532 1.96660 A4 1.90137 -0.00003 0.00000 -0.04012 -0.04220 1.85917 A5 1.91062 0.00007 0.00000 0.04918 0.04977 1.96039 A6 1.96113 0.00006 0.00000 0.04352 0.04282 2.00395 A7 1.90137 -0.00003 0.00000 -0.04012 -0.04220 1.85917 A8 1.90158 0.00002 0.00000 -0.03322 -0.03571 1.86587 A9 1.96113 0.00006 0.00000 0.04352 0.04282 2.00395 A10 1.87589 -0.00016 0.00000 -0.08099 -0.08397 1.79192 A11 1.91062 0.00007 0.00000 0.04918 0.04977 1.96039 A12 1.91128 0.00003 0.00000 0.05506 0.05532 1.96660 A13 2.17431 0.00026 0.00000 0.06849 0.06833 2.24264 A14 2.02775 -0.00031 0.00000 -0.06618 -0.06633 1.96142 A15 2.08112 0.00006 0.00000 -0.00221 -0.00237 2.07875 A16 2.12211 0.00037 0.00000 0.07476 0.06884 2.19096 A17 2.12976 -0.00010 0.00000 0.00787 0.00194 2.13170 A18 2.03128 -0.00027 0.00000 -0.08427 -0.09033 1.94095 A19 2.17431 0.00026 0.00000 0.06849 0.06833 2.24264 A20 2.02775 -0.00031 0.00000 -0.06618 -0.06633 1.96142 A21 2.08112 0.00006 0.00000 -0.00221 -0.00237 2.07875 A22 2.12211 0.00037 0.00000 0.07476 0.06884 2.19096 A23 2.12976 -0.00010 0.00000 0.00787 0.00194 2.13170 A24 2.03128 -0.00027 0.00000 -0.08427 -0.09033 1.94095 D1 -3.14141 0.00000 0.00000 -0.00015 -0.00018 -3.14158 D2 -1.09979 -0.00019 0.00000 -0.13811 -0.13547 -1.23526 D3 1.02149 -0.00010 0.00000 -0.06300 -0.06165 0.95983 D4 1.10016 0.00020 0.00000 0.13781 0.13512 1.23528 D5 -3.14141 0.00000 0.00000 -0.00015 -0.00018 -3.14158 D6 -1.02013 0.00009 0.00000 0.07496 0.07364 -0.94649 D7 -1.02013 0.00009 0.00000 0.07496 0.07364 -0.94649 D8 1.02149 -0.00010 0.00000 -0.06300 -0.06165 0.95983 D9 -3.14042 -0.00001 0.00000 0.01211 0.01216 -3.12826 D10 -0.98631 0.00009 0.00000 0.09267 0.09377 -0.89254 D11 2.15195 0.00024 0.00000 0.12643 0.12711 2.27906 D12 1.06615 -0.00005 0.00000 0.05550 0.05496 1.12111 D13 -2.07877 0.00011 0.00000 0.08926 0.08830 -1.99048 D14 -3.10203 0.00000 0.00000 0.06762 0.06769 -3.03434 D15 0.03622 0.00015 0.00000 0.10138 0.10103 0.13726 D16 -3.10203 0.00000 0.00000 0.06762 0.06769 -3.03434 D17 0.03622 0.00015 0.00000 0.10138 0.10103 0.13726 D18 1.06615 -0.00005 0.00000 0.05550 0.05496 1.12111 D19 -2.07877 0.00011 0.00000 0.08926 0.08830 -1.99047 D20 -0.98631 0.00009 0.00000 0.09267 0.09377 -0.89254 D21 2.15195 0.00024 0.00000 0.12643 0.12711 2.27906 D22 3.13664 0.00034 0.00000 -0.09530 -0.09450 3.04214 D23 0.00423 -0.00015 0.00000 0.12679 0.12657 0.13080 D24 -0.00152 0.00019 0.00000 -0.12991 -0.12969 -0.13121 D25 -3.13393 -0.00030 0.00000 0.09218 0.09138 -3.04255 D26 3.13664 0.00034 0.00000 -0.09530 -0.09450 3.04214 D27 0.00423 -0.00015 0.00000 0.12679 0.12657 0.13080 D28 -0.00152 0.00019 0.00000 -0.12991 -0.12969 -0.13121 D29 -3.13393 -0.00030 0.00000 0.09218 0.09138 -3.04255 Item Value Threshold Converged? Maximum Force 0.000977 0.000450 NO RMS Force 0.000236 0.000300 YES Maximum Displacement 0.392268 0.001800 NO RMS Displacement 0.124054 0.001200 NO Predicted change in Energy=-2.297709D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.431665 -0.628524 -0.055268 2 1 0 1.106177 -0.548273 0.791234 3 1 0 1.104059 -0.541651 -0.904962 4 6 0 -0.431680 0.628528 -0.055110 5 1 0 -1.104301 0.541713 -0.904629 6 1 0 -1.105966 0.548219 0.791567 7 6 0 -0.370745 -1.979932 -0.064718 8 6 0 0.096402 -3.221805 0.044598 9 1 0 -1.430124 -1.827996 -0.206405 10 1 0 -0.505369 -4.113392 0.118923 11 1 0 1.127811 -3.427562 0.275825 12 6 0 0.370728 1.979936 -0.064680 13 6 0 -0.096390 3.221802 0.044847 14 1 0 1.430069 1.828010 -0.206662 15 1 0 0.505401 4.113383 0.119074 16 1 0 -1.127737 3.427542 0.276365 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085345 0.000000 3 H 1.087032 1.696210 0.000000 4 C 1.524974 2.113330 2.109517 0.000000 5 H 2.109517 2.991695 2.459783 1.087032 0.000000 6 H 2.113330 2.468982 2.991695 1.085345 1.696210 7 C 1.571704 2.227914 2.224794 2.609190 2.757218 8 C 2.616769 2.953791 3.016664 3.887657 4.062855 9 H 2.219872 3.010946 2.926559 2.655992 2.491827 10 H 3.612849 3.969780 4.049189 4.745685 4.803788 11 H 2.903248 2.925135 3.118221 4.358141 4.704353 12 C 2.609190 2.768631 2.757218 1.571704 2.224794 13 C 3.887657 4.027000 4.062855 2.616769 3.016664 14 H 2.655992 2.597581 2.491826 2.219872 2.926559 15 H 4.745685 4.748029 4.803788 3.612848 4.049189 16 H 4.358141 4.589398 4.704353 2.903248 3.118221 6 7 8 9 10 6 H 0.000000 7 C 2.768631 0.000000 8 C 4.027000 1.331325 0.000000 9 H 2.597580 1.079557 2.082304 0.000000 10 H 4.748029 2.145576 1.078230 2.486774 0.000000 11 H 4.589399 2.111225 1.076850 3.055190 1.778274 12 C 2.227914 4.028690 5.210116 4.214677 6.158726 13 C 2.953791 5.210116 6.446490 5.228999 7.346959 14 H 3.010946 4.214677 5.228999 4.641884 6.257170 15 H 3.969779 6.158726 7.346959 6.257170 8.288636 16 H 2.925135 5.470846 6.765061 5.286321 7.568211 11 12 13 14 15 11 H 0.000000 12 C 5.470846 0.000000 13 C 6.765061 1.331325 0.000000 14 H 5.286321 1.079557 2.082304 0.000000 15 H 7.568211 2.145576 1.078230 2.486774 0.000000 16 H 7.216644 2.111225 1.076850 3.055190 1.778274 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 -0.626466 -0.434650 -0.038928 2 1 0 -0.543011 -1.108773 0.807574 3 1 0 -0.536398 -1.106623 -0.888621 4 6 0 0.626469 0.434660 -0.038769 5 1 0 0.536459 1.106861 -0.888289 6 1 0 0.542956 1.108557 0.807908 7 6 0 -1.981672 0.361329 -0.048378 8 6 0 -3.221311 -0.111715 0.060938 9 1 0 -1.834773 1.421418 -0.190065 10 1 0 -4.115747 0.485812 0.135264 11 1 0 -3.422163 -1.144090 0.292165 12 6 0 1.981675 -0.361316 -0.048340 13 6 0 3.221307 0.111699 0.061188 14 1 0 1.834786 -1.421367 -0.190321 15 1 0 4.115738 -0.485848 0.135414 16 1 0 3.422143 1.144012 0.292705 --------------------------------------------------------------------- Rotational constants (GHZ): 21.5364585 1.1981699 1.1524636 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 207.3168189942 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= 9.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002324 Ang= -0.27 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=4721545. 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) = -231.671022280 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0032 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 0.024373261 -0.010775388 0.000387613 2 1 -0.003209441 -0.010039038 0.006063300 3 1 -0.003860173 -0.010077038 -0.005639992 4 6 -0.024373155 0.010775357 0.000394870 5 1 0.003858663 0.010077430 -0.005640327 6 1 0.003211060 0.010038616 0.006063136 7 6 0.004427508 0.007765883 -0.005276835 8 6 0.006339659 0.016025807 0.019663433 9 1 0.000979393 -0.002627656 0.000045677 10 1 -0.007015007 0.008484651 -0.008448663 11 1 0.002783030 0.004976317 -0.006797714 12 6 -0.004428920 -0.007765500 -0.005276176 13 6 -0.006334391 -0.016027190 0.019664018 14 1 -0.000979382 0.002627654 0.000046113 15 1 0.007012746 -0.008484061 -0.008451133 16 1 -0.002784851 -0.004975844 -0.006797319 ------------------------------------------------------------------- Cartesian Forces: Max 0.024373261 RMS 0.009302793 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.033603381 RMS 0.009733994 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 4 5 6 8 7 ITU= 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00000 0.00237 0.00237 0.01283 0.01439 Eigenvalues --- 0.02655 0.02681 0.02810 0.03554 0.03565 Eigenvalues --- 0.05064 0.05225 0.06846 0.09135 0.09572 Eigenvalues --- 0.13074 0.13117 0.13926 0.14857 0.15996 Eigenvalues --- 0.16000 0.16000 0.16459 0.20355 0.21828 Eigenvalues --- 0.22001 0.22959 0.28481 0.28519 0.31895 Eigenvalues --- 0.37101 0.37205 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37232 0.37374 0.37562 Eigenvalues --- 0.53930 0.62880 RFO step: Lambda=-2.05826329D-04 EMin= 2.33310142D-06 Quartic linear search produced a step of -0.98683. Iteration 1 RMS(Cart)= 0.15790461 RMS(Int)= 0.01304643 Iteration 2 RMS(Cart)= 0.01644846 RMS(Int)= 0.00063562 Iteration 3 RMS(Cart)= 0.00024211 RMS(Int)= 0.00061251 Iteration 4 RMS(Cart)= 0.00000012 RMS(Int)= 0.00061251 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05100 0.00199 0.00075 0.00184 0.00259 2.05359 R2 2.05419 0.00122 -0.00217 0.00468 0.00252 2.05671 R3 2.88178 0.01097 0.03459 -0.00759 0.02699 2.90877 R4 2.97009 -0.03360 -0.10016 0.00386 -0.09629 2.87380 R5 2.05419 0.00122 -0.00217 0.00468 0.00252 2.05671 R6 2.05100 0.00199 0.00075 0.00184 0.00259 2.05359 R7 2.97009 -0.03360 -0.10016 0.00386 -0.09629 2.87380 R8 2.51584 -0.02640 -0.02797 0.00522 -0.02275 2.49309 R9 2.04007 -0.00134 -0.00575 0.00230 -0.00345 2.03662 R10 2.03756 -0.00368 -0.00947 -0.00110 -0.01057 2.02699 R11 2.03495 0.00026 -0.00320 0.00119 -0.00201 2.03295 R12 2.51584 -0.02640 -0.02797 0.00522 -0.02275 2.49309 R13 2.04007 -0.00134 -0.00575 0.00230 -0.00345 2.03662 R14 2.03756 -0.00368 -0.00947 -0.00110 -0.01057 2.02699 R15 2.03495 0.00026 -0.00320 0.00119 -0.00201 2.03295 A1 1.79192 0.00236 0.08286 0.01892 0.10179 1.89370 A2 1.86587 0.00986 0.03524 -0.00165 0.03347 1.89933 A3 1.96660 -0.00335 -0.05459 -0.00362 -0.05821 1.90839 A4 1.85917 0.01015 0.04164 -0.00462 0.03660 1.89577 A5 1.96039 -0.00352 -0.04912 -0.00897 -0.05826 1.90213 A6 2.00395 -0.01276 -0.04226 0.00186 -0.04064 1.96331 A7 1.85917 0.01015 0.04164 -0.00462 0.03660 1.89577 A8 1.86587 0.00986 0.03524 -0.00165 0.03347 1.89933 A9 2.00395 -0.01276 -0.04226 0.00186 -0.04064 1.96331 A10 1.79192 0.00236 0.08286 0.01892 0.10179 1.89370 A11 1.96039 -0.00352 -0.04912 -0.00897 -0.05826 1.90213 A12 1.96660 -0.00335 -0.05459 -0.00362 -0.05821 1.90839 A13 2.24264 -0.01532 -0.06743 -0.00546 -0.07314 2.16949 A14 1.96142 0.01016 0.06546 -0.00744 0.05777 2.01920 A15 2.07875 0.00516 0.00234 0.01341 0.01550 2.09425 A16 2.19096 -0.01098 -0.06793 -0.00399 -0.06991 2.12105 A17 2.13170 0.00092 -0.00191 -0.00661 -0.00651 2.12519 A18 1.94095 0.01163 0.08914 0.00378 0.09493 2.03588 A19 2.24264 -0.01532 -0.06743 -0.00546 -0.07314 2.16949 A20 1.96142 0.01016 0.06546 -0.00744 0.05777 2.01920 A21 2.07875 0.00516 0.00234 0.01341 0.01550 2.09425 A22 2.19096 -0.01098 -0.06793 -0.00399 -0.06991 2.12105 A23 2.13170 0.00092 -0.00191 -0.00661 -0.00651 2.12519 A24 1.94095 0.01163 0.08914 0.00378 0.09493 2.03588 D1 -3.14158 0.00004 0.00017 -0.00576 -0.00558 3.13602 D2 -1.23526 0.01116 0.13369 0.01289 0.14663 -1.08863 D3 0.95983 0.00552 0.06084 0.00816 0.06902 1.02886 D4 1.23528 -0.01107 -0.13334 -0.02441 -0.15779 1.07749 D5 -3.14158 0.00004 0.00017 -0.00576 -0.00558 3.13602 D6 -0.94649 -0.00559 -0.07267 -0.01049 -0.08319 -1.02967 D7 -0.94649 -0.00559 -0.07267 -0.01049 -0.08319 -1.02967 D8 0.95983 0.00552 0.06084 0.00816 0.06902 1.02886 D9 -3.12826 -0.00012 -0.01200 0.00344 -0.00858 -3.13684 D10 -0.89254 0.00092 -0.09253 0.27376 0.18130 -0.71124 D11 2.27906 0.00093 -0.12544 0.25290 0.12754 2.40660 D12 1.12111 -0.00059 -0.05423 0.28944 0.23502 1.35613 D13 -1.99048 -0.00058 -0.08714 0.26858 0.18126 -1.80922 D14 -3.03434 0.00040 -0.06680 0.27749 0.21079 -2.82355 D15 0.13726 0.00041 -0.09970 0.25662 0.15703 0.29429 D16 -3.03434 0.00040 -0.06680 0.27749 0.21080 -2.82355 D17 0.13726 0.00041 -0.09970 0.25663 0.15704 0.29429 D18 1.12111 -0.00059 -0.05423 0.28944 0.23502 1.35613 D19 -1.99047 -0.00058 -0.08714 0.26858 0.18126 -1.80921 D20 -0.89254 0.00092 -0.09253 0.27376 0.18130 -0.71124 D21 2.27906 0.00093 -0.12544 0.25290 0.12754 2.40660 D22 3.04214 0.00535 0.09325 -0.01728 0.07593 3.11807 D23 0.13080 -0.00526 -0.12490 0.02184 -0.10302 0.02778 D24 -0.13121 0.00538 0.12798 0.00446 0.13240 0.00119 D25 -3.04255 -0.00523 -0.09018 0.04359 -0.04655 -3.08909 D26 3.04214 0.00535 0.09325 -0.01728 0.07593 3.11807 D27 0.13080 -0.00526 -0.12490 0.02184 -0.10302 0.02778 D28 -0.13121 0.00538 0.12798 0.00446 0.13240 0.00119 D29 -3.04255 -0.00523 -0.09018 0.04359 -0.04655 -3.08909 Item Value Threshold Converged? Maximum Force 0.033603 0.000450 NO RMS Force 0.009734 0.000300 NO Maximum Displacement 0.496624 0.001800 NO RMS Displacement 0.166867 0.001200 NO Predicted change in Energy=-1.411638D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.443532 -0.628956 -0.131312 2 1 0 1.081015 -0.608569 0.748545 3 1 0 1.076134 -0.607945 -1.016698 4 6 0 -0.443568 0.628965 -0.131151 5 1 0 -1.076405 0.608015 -1.016370 6 1 0 -1.080816 0.608517 0.748875 7 6 0 -0.369499 -1.914120 -0.134589 8 6 0 0.107193 -3.096354 0.205410 9 1 0 -1.404233 -1.811665 -0.418022 10 1 0 -0.512756 -3.971689 0.207285 11 1 0 1.122173 -3.223246 0.538627 12 6 0 0.369463 1.914129 -0.134556 13 6 0 -0.107138 3.096339 0.205654 14 1 0 1.404121 1.811694 -0.418273 15 1 0 0.512811 3.971675 0.207424 16 1 0 -1.122029 3.223209 0.539152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.086715 0.000000 3 H 1.088363 1.765250 0.000000 4 C 1.539257 2.151676 2.150264 0.000000 5 H 2.150264 3.041293 2.472242 1.088363 0.000000 6 H 2.151676 2.480890 3.041293 1.086715 1.765250 7 C 1.520749 2.142051 2.138706 2.544166 2.763768 8 C 2.512878 2.726243 2.936762 3.780821 4.076272 9 H 2.212518 2.997462 2.821271 2.638531 2.514029 10 H 3.493279 3.760804 3.916309 4.613605 4.773754 11 H 2.764003 2.623413 3.043182 4.211850 4.682982 12 C 2.544166 2.765896 2.763768 1.520749 2.138706 13 C 3.780821 3.928458 4.076272 2.512878 2.936763 14 H 2.638531 2.706203 2.514029 2.212518 2.821271 15 H 4.613604 4.646967 4.773754 3.493279 3.916310 16 H 4.211849 4.424903 4.682982 2.764003 3.043183 6 7 8 9 10 6 H 0.000000 7 C 2.765896 0.000000 8 C 3.928459 1.319285 0.000000 9 H 2.706202 1.077731 2.079303 0.000000 10 H 4.646967 2.090692 1.072638 2.418976 0.000000 11 H 4.424905 2.095738 1.075788 3.048027 1.828372 12 C 2.142051 3.898917 5.028847 4.136168 5.961377 13 C 2.726242 5.028846 6.196401 5.114678 7.079658 14 H 2.997462 4.136168 5.114678 4.584275 6.124807 15 H 3.760804 5.961377 7.079658 6.124806 8.009296 16 H 2.623412 5.235682 6.446645 5.132813 7.228271 11 12 13 14 15 11 H 0.000000 12 C 5.235682 0.000000 13 C 6.446645 1.319285 0.000000 14 H 5.132813 1.077731 2.079303 0.000000 15 H 7.228271 2.090692 1.072638 2.418976 0.000000 16 H 6.825923 2.095738 1.075788 3.048027 1.828372 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 -0.627975 -0.444923 -0.118210 2 1 0 -0.606179 -1.082360 0.761648 3 1 0 -0.605566 -1.077476 -1.003596 4 6 0 0.627983 0.444955 -0.118048 5 1 0 0.605634 1.077744 -1.003267 6 1 0 0.606127 1.082157 0.761978 7 6 0 -1.914932 0.365266 -0.121487 8 6 0 -3.096110 -0.114037 0.218512 9 1 0 -1.814764 1.400224 -0.404919 10 1 0 -3.972813 0.503975 0.220388 11 1 0 -3.220759 -1.129295 0.551729 12 6 0 1.914940 -0.365234 -0.121453 13 6 0 3.096094 0.113978 0.218756 14 1 0 1.814792 -1.400115 -0.405170 15 1 0 3.972798 -0.504034 0.220527 16 1 0 3.220721 1.129147 0.552254 --------------------------------------------------------------------- Rotational constants (GHZ): 19.3807456 1.2812178 1.2375421 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 211.1677887789 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.69D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Computational\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 0.000000 0.000000 -0.001741 Ang= 0.20 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000639 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4721981. 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) = -231.686291058 A.U. after 12 cycles NFock= 12 Conv=0.27D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001014281 -0.002313766 -0.000174867 2 1 0.001437950 -0.000566284 -0.002751131 3 1 0.000603859 0.000287528 0.001899256 4 6 -0.001014323 0.002313784 -0.000174437 5 1 -0.000603352 -0.000287661 0.001899394 6 1 -0.001438684 0.000566477 -0.002750710 7 6 0.001474657 -0.000767022 0.003482532 8 6 -0.003358125 0.005298125 0.002608960 9 1 0.001373088 -0.001672670 -0.002047607 10 1 0.000631309 -0.000973682 -0.001290205 11 1 -0.000302749 -0.000618757 -0.001727366 12 6 -0.001473729 0.000766772 0.003482987 13 6 0.003358825 -0.005298307 0.002607696 14 1 -0.001373638 0.001672813 -0.002047129 15 1 -0.000631656 0.000973772 -0.001289968 16 1 0.000302286 0.000618878 -0.001727406 ------------------------------------------------------------------- Cartesian Forces: Max 0.005298307 RMS 0.002008469 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004520696 RMS 0.001327763 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 9 DE= -8.87D-04 DEPred=-1.41D-04 R= 6.29D+00 TightC=F SS= 1.41D+00 RLast= 9.44D-01 DXNew= 8.4853D-01 2.8324D+00 Trust test= 6.29D+00 RLast= 9.44D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- -0.00355 0.00237 0.00237 0.01011 0.01262 Eigenvalues --- 0.01480 0.02644 0.02681 0.02689 0.04011 Eigenvalues --- 0.04047 0.05201 0.05351 0.08589 0.09132 Eigenvalues --- 0.11425 0.12725 0.12747 0.13829 0.15997 Eigenvalues --- 0.16000 0.16000 0.16054 0.19765 0.21762 Eigenvalues --- 0.22001 0.22014 0.26179 0.28519 0.29548 Eigenvalues --- 0.36676 0.37153 0.37197 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37246 0.37457 Eigenvalues --- 0.53930 0.59583 RFO step: Lambda=-6.50425596D-03 EMin=-3.54613109D-03 Skip linear search -- no minimum in search direction. Iteration 1 RMS(Cart)= 0.12232634 RMS(Int)= 0.03826083 Iteration 2 RMS(Cart)= 0.04877217 RMS(Int)= 0.00285433 Iteration 3 RMS(Cart)= 0.00190272 RMS(Int)= 0.00213516 Iteration 4 RMS(Cart)= 0.00000330 RMS(Int)= 0.00213516 Iteration 5 RMS(Cart)= 0.00000001 RMS(Int)= 0.00213516 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05359 -0.00139 0.00000 -0.01031 -0.01031 2.04328 R2 2.05671 -0.00119 0.00000 -0.00289 -0.00289 2.05381 R3 2.90877 0.00274 0.00000 -0.00465 -0.00465 2.90412 R4 2.87380 -0.00097 0.00000 0.05288 0.05288 2.92667 R5 2.05671 -0.00119 0.00000 -0.00289 -0.00289 2.05381 R6 2.05359 -0.00139 0.00000 -0.01031 -0.01031 2.04328 R7 2.87380 -0.00097 0.00000 0.05288 0.05288 2.92667 R8 2.49309 -0.00452 0.00000 -0.03894 -0.03894 2.45415 R9 2.03662 -0.00094 0.00000 -0.00641 -0.00641 2.03021 R10 2.02699 0.00043 0.00000 0.00854 0.00854 2.03554 R11 2.03295 -0.00075 0.00000 -0.00417 -0.00417 2.02878 R12 2.49309 -0.00452 0.00000 -0.03894 -0.03894 2.45415 R13 2.03662 -0.00094 0.00000 -0.00641 -0.00641 2.03021 R14 2.02699 0.00043 0.00000 0.00854 0.00854 2.03554 R15 2.03295 -0.00075 0.00000 -0.00417 -0.00417 2.02878 A1 1.89370 -0.00159 0.00000 -0.10426 -0.10394 1.78976 A2 1.89933 0.00116 0.00000 0.04675 0.04648 1.94582 A3 1.90839 0.00058 0.00000 0.02977 0.02933 1.93772 A4 1.89577 0.00092 0.00000 0.02763 0.02776 1.92354 A5 1.90213 0.00078 0.00000 0.01229 0.01237 1.91451 A6 1.96331 -0.00187 0.00000 -0.01656 -0.01685 1.94646 A7 1.89577 0.00092 0.00000 0.02763 0.02776 1.92354 A8 1.89933 0.00116 0.00000 0.04675 0.04648 1.94582 A9 1.96331 -0.00187 0.00000 -0.01656 -0.01685 1.94646 A10 1.89370 -0.00159 0.00000 -0.10426 -0.10394 1.78976 A11 1.90213 0.00078 0.00000 0.01229 0.01237 1.91451 A12 1.90839 0.00058 0.00000 0.02977 0.02933 1.93772 A13 2.16949 0.00103 0.00000 0.03768 0.03531 2.20480 A14 2.01920 0.00071 0.00000 -0.03999 -0.04229 1.97691 A15 2.09425 -0.00172 0.00000 0.00497 0.00248 2.09673 A16 2.12105 0.00059 0.00000 0.07025 0.06365 2.18470 A17 2.12519 0.00023 0.00000 0.00015 -0.00645 2.11874 A18 2.03588 -0.00071 0.00000 -0.06091 -0.06759 1.96829 A19 2.16949 0.00103 0.00000 0.03768 0.03531 2.20480 A20 2.01920 0.00071 0.00000 -0.03999 -0.04229 1.97691 A21 2.09425 -0.00172 0.00000 0.00497 0.00248 2.09673 A22 2.12105 0.00059 0.00000 0.07025 0.06365 2.18470 A23 2.12519 0.00023 0.00000 0.00015 -0.00645 2.11874 A24 2.03588 -0.00071 0.00000 -0.06091 -0.06759 1.96829 D1 3.13602 0.00004 0.00000 -0.00818 -0.00829 3.12773 D2 -1.08863 -0.00069 0.00000 -0.09107 -0.09139 -1.18003 D3 1.02886 -0.00038 0.00000 -0.03189 -0.03194 0.99692 D4 1.07749 0.00077 0.00000 0.07471 0.07481 1.15230 D5 3.13602 0.00004 0.00000 -0.00818 -0.00829 3.12773 D6 -1.02967 0.00036 0.00000 0.05100 0.05116 -0.97851 D7 -1.02967 0.00036 0.00000 0.05100 0.05116 -0.97851 D8 1.02886 -0.00038 0.00000 -0.03189 -0.03194 0.99692 D9 -3.13684 -0.00006 0.00000 0.02729 0.02751 -3.10933 D10 -0.71124 0.00072 0.00000 0.24692 0.24764 -0.46360 D11 2.40660 0.00175 0.00000 0.37716 0.37663 2.78323 D12 1.35613 -0.00041 0.00000 0.14540 0.14598 1.50211 D13 -1.80922 0.00062 0.00000 0.27563 0.27497 -1.53424 D14 -2.82355 0.00008 0.00000 0.17793 0.17849 -2.64506 D15 0.29429 0.00112 0.00000 0.30816 0.30748 0.60177 D16 -2.82355 0.00008 0.00000 0.17793 0.17849 -2.64505 D17 0.29429 0.00112 0.00000 0.30817 0.30748 0.60177 D18 1.35613 -0.00041 0.00000 0.14540 0.14599 1.50212 D19 -1.80921 0.00062 0.00000 0.27564 0.27497 -1.53424 D20 -0.71124 0.00072 0.00000 0.24692 0.24764 -0.46359 D21 2.40660 0.00175 0.00000 0.37716 0.37663 2.78324 D22 3.11807 0.00191 0.00000 0.18912 0.18947 -2.97565 D23 0.02778 -0.00088 0.00000 -0.03708 -0.03586 -0.00807 D24 0.00119 0.00080 0.00000 0.05416 0.05294 0.05413 D25 -3.08909 -0.00199 0.00000 -0.17204 -0.17238 3.02171 D26 3.11807 0.00191 0.00000 0.18912 0.18947 -2.97565 D27 0.02778 -0.00088 0.00000 -0.03708 -0.03586 -0.00807 D28 0.00119 0.00080 0.00000 0.05416 0.05294 0.05414 D29 -3.08909 -0.00199 0.00000 -0.17204 -0.17238 3.02171 Item Value Threshold Converged? Maximum Force 0.004521 0.000450 NO RMS Force 0.001328 0.000300 NO Maximum Displacement 0.590221 0.001800 NO RMS Displacement 0.164003 0.001200 NO Predicted change in Energy=-6.274595D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.461705 -0.614199 -0.137466 2 1 0 1.147245 -0.594446 0.698454 3 1 0 1.131355 -0.580407 -0.992820 4 6 0 -0.461742 0.614209 -0.137301 5 1 0 -1.131619 0.580476 -0.992479 6 1 0 -1.147060 0.594398 0.698800 7 6 0 -0.348325 -1.934001 -0.160645 8 6 0 0.026937 -3.075712 0.331539 9 1 0 -1.256523 -1.864611 -0.730354 10 1 0 -0.481327 -4.013431 0.181133 11 1 0 0.981227 -3.192212 0.809388 12 6 0 0.348282 1.934012 -0.160605 13 6 0 -0.026848 3.075689 0.331760 14 1 0 1.256327 1.864662 -0.730562 15 1 0 0.481376 4.013418 0.181283 16 1 0 -0.981010 3.192156 0.809873 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081258 0.000000 3 H 1.086831 1.691407 0.000000 4 C 1.536796 2.179031 2.167251 0.000000 5 H 2.167251 3.071306 2.543364 1.086831 0.000000 6 H 2.179031 2.584026 3.071306 1.081258 1.691407 7 C 1.548729 2.183847 2.171217 2.550839 2.761899 8 C 2.543233 2.747071 3.033185 3.751551 4.057460 9 H 2.206208 3.071305 2.723973 2.669820 2.462268 10 H 3.541975 3.822215 3.970461 4.638624 4.785835 11 H 2.795101 2.605429 3.176793 4.179381 4.684444 12 C 2.550839 2.787368 2.761899 1.548729 2.171217 13 C 3.751550 3.870769 4.057460 2.543233 3.033186 14 H 2.669820 2.846261 2.462268 2.206208 2.723972 15 H 4.638623 4.684363 4.785835 3.541975 3.970461 16 H 4.179380 4.345139 4.684444 2.795101 3.176795 6 7 8 9 10 6 H 0.000000 7 C 2.787369 0.000000 8 C 3.870770 1.298681 0.000000 9 H 2.846259 1.074340 2.059527 0.000000 10 H 4.684364 2.111523 1.077159 2.459504 0.000000 11 H 4.345142 2.071659 1.073583 3.023384 1.791136 12 C 2.183847 3.930239 5.044086 4.162878 6.014741 13 C 2.747070 5.044085 6.151636 5.200649 7.105269 14 H 3.071305 4.162878 5.200650 4.496877 6.196984 15 H 3.822214 6.014741 7.105269 6.196983 8.084374 16 H 2.605427 5.255442 6.366390 5.293307 7.250205 11 12 13 14 15 11 H 0.000000 12 C 5.255443 0.000000 13 C 6.366390 1.298681 0.000000 14 H 5.293308 1.074340 2.059527 0.000000 15 H 7.250205 2.111523 1.077159 2.459504 0.000000 16 H 6.679111 2.071659 1.073583 3.023384 1.791136 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 -0.606848 -0.471324 -0.144780 2 1 0 -0.576295 -1.156468 0.691141 3 1 0 -0.562508 -1.140359 -1.000133 4 6 0 0.606857 0.471364 -0.144615 5 1 0 0.562573 1.140626 -0.999792 6 1 0 0.576251 1.156284 0.691487 7 6 0 -1.939249 0.317810 -0.167958 8 6 0 -3.074906 -0.075396 0.324226 9 1 0 -1.884178 1.226988 -0.737667 10 1 0 -4.020516 0.418030 0.173819 11 1 0 -3.176355 -1.031403 0.802074 12 6 0 1.939260 -0.317764 -0.167918 13 6 0 3.074884 0.075308 0.324447 14 1 0 1.884227 -1.226789 -0.737875 15 1 0 4.020505 -0.418077 0.173970 16 1 0 3.176302 1.031187 0.802560 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1310483 1.2744779 1.2443610 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 210.7432338310 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.74D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.000000 -0.000001 -0.003030 Ang= -0.35 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=4721981. 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) = -231.681668340 A.U. after 12 cycles NFock= 12 Conv=0.62D-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 -0.002333947 -0.016891200 0.003360011 2 1 -0.005037260 0.000039721 0.008521645 3 1 -0.007107150 -0.000479946 -0.007077140 4 6 0.002334828 0.016890927 0.003360552 5 1 0.007105269 0.000480434 -0.007078986 6 1 0.005039525 -0.000040317 0.008520301 7 6 0.001073438 0.031253626 -0.016820595 8 6 0.019789189 -0.025051735 0.003398046 9 1 -0.003671811 -0.000699781 0.001168606 10 1 -0.007360324 0.006841153 0.001536286 11 1 0.000456296 0.002866078 0.005913631 12 6 -0.001077942 -0.031252395 -0.016822523 13 6 -0.019788269 0.025051481 0.003405097 14 1 0.003672129 0.000699711 0.001167677 15 1 0.007360743 -0.006841261 0.001533837 16 1 -0.000454714 -0.002866495 0.005913556 ------------------------------------------------------------------- Cartesian Forces: Max 0.031253626 RMS 0.011095341 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.021324336 RMS 0.006175428 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 DE= 4.62D-03 DEPred=-6.27D-03 R=-7.37D-01 Trust test=-7.37D-01 RLast= 1.04D+00 DXMaxT set to 4.24D-01 ITU= -1 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00456 0.01303 0.01381 Eigenvalues --- 0.02647 0.02681 0.02758 0.03796 0.03819 Eigenvalues --- 0.05169 0.05297 0.06645 0.09004 0.09243 Eigenvalues --- 0.12547 0.12788 0.12838 0.14539 0.15948 Eigenvalues --- 0.16000 0.16000 0.16615 0.20286 0.21752 Eigenvalues --- 0.22015 0.24250 0.27197 0.28519 0.29874 Eigenvalues --- 0.37062 0.37200 0.37227 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37407 0.38007 Eigenvalues --- 0.53930 0.68728 RFO step: Lambda=-1.57896617D-03 EMin= 2.36678600D-03 Quartic linear search produced a step of -0.72705. Iteration 1 RMS(Cart)= 0.05805434 RMS(Int)= 0.00369939 Iteration 2 RMS(Cart)= 0.00353788 RMS(Int)= 0.00073679 Iteration 3 RMS(Cart)= 0.00001860 RMS(Int)= 0.00073660 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00073660 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04328 0.00340 0.00750 -0.00578 0.00172 2.04500 R2 2.05381 0.00118 0.00210 -0.00535 -0.00325 2.05057 R3 2.90412 -0.00082 0.00338 0.02309 0.02647 2.93060 R4 2.92667 -0.01827 -0.03844 -0.03797 -0.07641 2.85026 R5 2.05381 0.00118 0.00210 -0.00535 -0.00325 2.05057 R6 2.04328 0.00340 0.00750 -0.00578 0.00172 2.04500 R7 2.92667 -0.01827 -0.03844 -0.03797 -0.07641 2.85026 R8 2.45415 0.02132 0.02831 -0.00211 0.02619 2.48035 R9 2.03021 0.00244 0.00466 -0.00269 0.00197 2.03218 R10 2.03554 -0.00270 -0.00621 0.00013 -0.00608 2.02945 R11 2.02878 0.00273 0.00303 -0.00234 0.00069 2.02947 R12 2.45415 0.02132 0.02831 -0.00211 0.02619 2.48035 R13 2.03021 0.00244 0.00466 -0.00269 0.00197 2.03218 R14 2.03554 -0.00270 -0.00621 0.00013 -0.00608 2.02945 R15 2.02878 0.00273 0.00303 -0.00234 0.00069 2.02947 A1 1.78976 0.00668 0.07557 0.00002 0.07551 1.86527 A2 1.94582 -0.00450 -0.03380 -0.00159 -0.03542 1.91040 A3 1.93772 -0.00245 -0.02133 0.00306 -0.01835 1.91937 A4 1.92354 -0.00289 -0.02018 0.00062 -0.01959 1.90394 A5 1.91451 -0.00344 -0.00899 0.00436 -0.00470 1.90980 A6 1.94646 0.00636 0.01225 -0.00576 0.00644 1.95291 A7 1.92354 -0.00289 -0.02018 0.00062 -0.01959 1.90394 A8 1.94582 -0.00450 -0.03380 -0.00159 -0.03542 1.91040 A9 1.94646 0.00636 0.01225 -0.00576 0.00644 1.95291 A10 1.78976 0.00668 0.07557 0.00002 0.07551 1.86527 A11 1.91451 -0.00344 -0.00899 0.00436 -0.00470 1.90980 A12 1.93772 -0.00245 -0.02133 0.00306 -0.01835 1.91937 A13 2.20480 -0.00603 -0.02567 0.00211 -0.02248 2.18233 A14 1.97691 0.00468 0.03075 0.02139 0.05323 2.03014 A15 2.09673 0.00158 -0.00180 -0.02594 -0.02667 2.07007 A16 2.18470 -0.00837 -0.04628 -0.01722 -0.06129 2.12341 A17 2.11874 0.00287 0.00469 0.00899 0.01588 2.13462 A18 1.96829 0.00667 0.04914 0.00506 0.05642 2.02470 A19 2.20480 -0.00603 -0.02567 0.00211 -0.02248 2.18233 A20 1.97691 0.00468 0.03075 0.02139 0.05323 2.03014 A21 2.09673 0.00158 -0.00180 -0.02594 -0.02667 2.07007 A22 2.18470 -0.00837 -0.04628 -0.01722 -0.06129 2.12341 A23 2.11874 0.00287 0.00469 0.00899 0.01588 2.13462 A24 1.96829 0.00667 0.04914 0.00506 0.05642 2.02470 D1 3.12773 -0.00001 0.00603 0.00740 0.01343 3.14116 D2 -1.18003 0.00385 0.06645 0.00688 0.07330 -1.10672 D3 0.99692 0.00204 0.02322 0.00535 0.02857 1.02548 D4 1.15230 -0.00388 -0.05439 0.00793 -0.04645 1.10585 D5 3.12773 -0.00001 0.00603 0.00740 0.01343 3.14116 D6 -0.97851 -0.00183 -0.03720 0.00588 -0.03131 -1.00982 D7 -0.97851 -0.00183 -0.03720 0.00588 -0.03131 -1.00982 D8 0.99692 0.00204 0.02322 0.00535 0.02857 1.02548 D9 -3.10933 0.00022 -0.02000 0.00383 -0.01617 -3.12549 D10 -0.46360 -0.00046 -0.18005 0.09367 -0.08628 -0.54987 D11 2.78323 -0.00321 -0.27383 0.12213 -0.15186 2.63137 D12 1.50211 0.00428 -0.10614 0.09783 -0.00815 1.49396 D13 -1.53424 0.00153 -0.19992 0.12629 -0.07373 -1.60797 D14 -2.64506 0.00252 -0.12977 0.09776 -0.03188 -2.67694 D15 0.60177 -0.00023 -0.22356 0.12622 -0.09746 0.50431 D16 -2.64505 0.00252 -0.12977 0.09776 -0.03188 -2.67694 D17 0.60177 -0.00023 -0.22356 0.12622 -0.09746 0.50431 D18 1.50212 0.00428 -0.10614 0.09783 -0.00815 1.49397 D19 -1.53424 0.00153 -0.19992 0.12629 -0.07373 -1.60797 D20 -0.46359 -0.00046 -0.18005 0.09367 -0.08628 -0.54987 D21 2.78324 -0.00321 -0.27383 0.12213 -0.15186 2.63138 D22 -2.97565 -0.00648 -0.13775 0.02208 -0.11544 -3.09109 D23 -0.00807 0.00298 0.02607 -0.00123 0.02502 0.01694 D24 0.05413 -0.00344 -0.03849 -0.00545 -0.04411 0.01002 D25 3.02171 0.00603 0.12533 -0.02876 0.09634 3.11805 D26 -2.97565 -0.00648 -0.13775 0.02208 -0.11544 -3.09109 D27 -0.00807 0.00298 0.02607 -0.00123 0.02502 0.01694 D28 0.05414 -0.00344 -0.03849 -0.00545 -0.04411 0.01002 D29 3.02171 0.00603 0.12533 -0.02876 0.09634 3.11805 Item Value Threshold Converged? Maximum Force 0.021324 0.000450 NO RMS Force 0.006175 0.000300 NO Maximum Displacement 0.162747 0.001800 NO RMS Displacement 0.058866 0.001200 NO Predicted change in Energy=-1.602338D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.457937 -0.625712 -0.161313 2 1 0 1.103692 -0.599923 0.706687 3 1 0 1.101984 -0.593962 -1.034048 4 6 0 -0.457981 0.625723 -0.161149 5 1 0 -1.102259 0.594033 -1.033714 6 1 0 -1.103504 0.599875 0.707022 7 6 0 -0.339212 -1.906094 -0.172517 8 6 0 0.075029 -3.055877 0.306203 9 1 0 -1.304634 -1.862555 -0.644231 10 1 0 -0.520559 -3.946180 0.228853 11 1 0 1.036919 -3.171579 0.769607 12 6 0 0.339166 1.906106 -0.172476 13 6 0 -0.074947 3.055855 0.306435 14 1 0 1.304461 1.862600 -0.644452 15 1 0 0.520621 3.946164 0.228988 16 1 0 -1.036713 3.171525 0.770106 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.082169 0.000000 3 H 1.085113 1.740746 0.000000 4 C 1.550804 2.166603 2.164041 0.000000 5 H 2.164041 3.052990 2.504000 1.085113 0.000000 6 H 2.166603 2.512216 3.052990 1.082169 1.740746 7 C 1.508295 2.135662 2.130956 2.534627 2.752188 8 C 2.504175 2.692627 2.985286 3.749226 4.062416 9 H 2.206728 3.036322 2.748289 2.672399 2.495492 10 H 3.483561 3.750194 3.932548 4.588934 4.748261 11 H 2.771872 2.573292 3.146667 4.185753 4.691256 12 C 2.534627 2.763623 2.752188 1.508294 2.130956 13 C 3.749225 3.861879 4.062416 2.504175 2.985287 14 H 2.672400 2.816009 2.495492 2.206728 2.748288 15 H 4.588933 4.608153 4.748261 3.483561 3.932548 16 H 4.185753 4.336955 4.691256 2.771872 3.146669 6 7 8 9 10 6 H 0.000000 7 C 2.763623 0.000000 8 C 3.861880 1.312543 0.000000 9 H 2.816008 1.075383 2.056894 0.000000 10 H 4.608154 2.087088 1.073941 2.391347 0.000000 11 H 4.336957 2.093511 1.073947 3.032384 1.821582 12 C 2.135662 3.872088 4.992011 4.138531 5.928697 13 C 2.692627 4.992011 6.113572 5.158164 7.016629 14 H 3.036322 4.138531 5.158165 4.547984 6.151040 15 H 3.750193 5.928697 7.016629 6.151039 7.960725 16 H 2.573291 5.211263 6.342847 5.235847 7.156891 11 12 13 14 15 11 H 0.000000 12 C 5.211263 0.000000 13 C 6.342847 1.312543 0.000000 14 H 5.235848 1.075383 2.056894 0.000000 15 H 7.156891 2.087088 1.073941 2.391347 0.000000 16 H 6.673449 2.093511 1.073947 3.032384 1.821582 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 -0.622733 -0.461981 -0.155355 2 1 0 -0.592763 -1.107555 0.712646 3 1 0 -0.586812 -1.105808 -1.028090 4 6 0 0.622743 0.462023 -0.155190 5 1 0 0.586882 1.106082 -1.027756 6 1 0 0.592715 1.107365 0.712980 7 6 0 -1.908251 0.326859 -0.166559 8 6 0 -3.055327 -0.094820 0.312161 9 1 0 -1.870966 1.292543 -0.638273 10 1 0 -3.949469 0.494990 0.234811 11 1 0 -3.164797 -1.057439 0.775565 12 6 0 1.908263 -0.326815 -0.166518 13 6 0 3.055306 0.094736 0.312394 14 1 0 1.871009 -1.292371 -0.638494 15 1 0 3.949453 -0.495053 0.234947 16 1 0 3.164744 1.057231 0.776064 --------------------------------------------------------------------- Rotational constants (GHZ): 18.1547042 1.2967970 1.2641364 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 211.8992613840 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.53D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\Computational\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 -0.001570 Ang= -0.18 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.000000 0.001499 Ang= 0.17 deg. Keep R1 ints in memory in canonical form, NReq=4721981. 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) = -231.688014449 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0015 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 -0.003513273 0.003591972 0.001559529 2 1 0.000844695 0.000207967 0.001726850 3 1 -0.000702931 0.000873598 -0.002475841 4 6 0.003513676 -0.003592089 0.001558341 5 1 0.000702274 -0.000873431 -0.002476086 6 1 -0.000844236 -0.000208086 0.001727058 7 6 -0.001399450 -0.001306221 -0.003016855 8 6 0.001860506 -0.005445503 0.000863834 9 1 -0.000848645 0.001705452 -0.001058686 10 1 -0.000332191 0.000542524 0.000972094 11 1 0.000292277 0.000666848 0.001429610 12 6 0.001398654 0.001306442 -0.003017135 13 6 -0.001860274 0.005445444 0.000864709 14 1 0.000848360 -0.001705375 -0.001059035 15 1 0.000332452 -0.000542592 0.000971967 16 1 -0.000291894 -0.000666949 0.001429645 ------------------------------------------------------------------- Cartesian Forces: Max 0.005445503 RMS 0.001980149 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005476449 RMS 0.001566831 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 10 9 11 DE= -1.72D-03 DEPred=-1.60D-03 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 6.60D-01 DXNew= 7.1352D-01 1.9794D+00 Trust test= 1.08D+00 RLast= 6.60D-01 DXMaxT set to 7.14D-01 ITU= 1 -1 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00238 0.01241 0.01445 Eigenvalues --- 0.02653 0.02681 0.02685 0.03949 0.03996 Eigenvalues --- 0.05143 0.05313 0.06292 0.08998 0.09101 Eigenvalues --- 0.12704 0.12756 0.13895 0.15557 0.15993 Eigenvalues --- 0.16000 0.16000 0.17025 0.20737 0.21933 Eigenvalues --- 0.22002 0.24456 0.28519 0.29235 0.32208 Eigenvalues --- 0.37142 0.37203 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37280 0.37512 0.39114 Eigenvalues --- 0.53930 0.74256 RFO step: Lambda=-1.29012682D-03 EMin= 2.34866198D-03 Quartic linear search produced a step of 0.14615. Iteration 1 RMS(Cart)= 0.11307730 RMS(Int)= 0.00574079 Iteration 2 RMS(Cart)= 0.00793615 RMS(Int)= 0.00010376 Iteration 3 RMS(Cart)= 0.00002620 RMS(Int)= 0.00010153 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00010153 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04500 0.00189 -0.00126 0.00018 -0.00108 2.04392 R2 2.05057 0.00160 -0.00090 0.00110 0.00021 2.05077 R3 2.93060 -0.00292 0.00319 0.00145 0.00464 2.93523 R4 2.85026 0.00349 -0.00344 0.00469 0.00125 2.85151 R5 2.05057 0.00160 -0.00090 0.00110 0.00021 2.05077 R6 2.04500 0.00189 -0.00126 0.00018 -0.00108 2.04392 R7 2.85026 0.00349 -0.00344 0.00469 0.00125 2.85151 R8 2.48035 0.00548 -0.00186 0.00111 -0.00076 2.47959 R9 2.03218 0.00130 -0.00065 0.00075 0.00010 2.03228 R10 2.02945 -0.00034 0.00036 0.00033 0.00069 2.03014 R11 2.02947 0.00081 -0.00051 -0.00001 -0.00051 2.02895 R12 2.48035 0.00548 -0.00186 0.00111 -0.00076 2.47959 R13 2.03218 0.00130 -0.00065 0.00075 0.00010 2.03228 R14 2.02945 -0.00034 0.00036 0.00033 0.00069 2.03014 R15 2.02947 0.00081 -0.00051 -0.00001 -0.00051 2.02895 A1 1.86527 0.00108 -0.00416 -0.00393 -0.00809 1.85719 A2 1.91040 -0.00128 0.00162 0.00018 0.00179 1.91219 A3 1.91937 -0.00043 0.00161 0.00244 0.00404 1.92341 A4 1.90394 -0.00122 0.00119 -0.00164 -0.00045 1.90350 A5 1.90980 -0.00060 0.00112 0.00142 0.00255 1.91235 A6 1.95291 0.00237 -0.00152 0.00127 -0.00025 1.95266 A7 1.90394 -0.00122 0.00119 -0.00164 -0.00045 1.90350 A8 1.91040 -0.00128 0.00162 0.00018 0.00179 1.91219 A9 1.95291 0.00237 -0.00152 0.00127 -0.00025 1.95266 A10 1.86527 0.00108 -0.00416 -0.00393 -0.00809 1.85719 A11 1.90980 -0.00060 0.00112 0.00142 0.00255 1.91235 A12 1.91937 -0.00043 0.00161 0.00244 0.00404 1.92341 A13 2.18233 -0.00040 0.00188 0.00255 0.00432 2.18665 A14 2.03014 -0.00158 0.00160 -0.00391 -0.00242 2.02772 A15 2.07007 0.00201 -0.00354 0.00205 -0.00159 2.06848 A16 2.12341 0.00026 0.00034 0.00324 0.00327 2.12667 A17 2.13462 -0.00059 0.00138 -0.00186 -0.00080 2.13382 A18 2.02470 0.00038 -0.00163 -0.00202 -0.00397 2.02073 A19 2.18233 -0.00040 0.00188 0.00255 0.00432 2.18665 A20 2.03014 -0.00158 0.00160 -0.00391 -0.00242 2.02772 A21 2.07007 0.00201 -0.00354 0.00205 -0.00159 2.06848 A22 2.12341 0.00026 0.00034 0.00324 0.00327 2.12667 A23 2.13462 -0.00059 0.00138 -0.00186 -0.00080 2.13382 A24 2.02470 0.00038 -0.00163 -0.00202 -0.00397 2.02073 D1 3.14116 -0.00006 0.00075 -0.00373 -0.00298 3.13818 D2 -1.10672 -0.00017 -0.00264 -0.00929 -0.01193 -1.11866 D3 1.02548 -0.00002 -0.00049 -0.00522 -0.00571 1.01977 D4 1.10585 0.00005 0.00415 0.00183 0.00598 1.11183 D5 3.14116 -0.00006 0.00075 -0.00373 -0.00298 3.13818 D6 -1.00982 0.00009 0.00290 0.00034 0.00324 -1.00658 D7 -1.00982 0.00009 0.00290 0.00034 0.00324 -1.00658 D8 1.02548 -0.00002 -0.00049 -0.00522 -0.00571 1.01977 D9 -3.12549 0.00013 0.00166 -0.00115 0.00051 -3.12499 D10 -0.54987 0.00092 0.02358 0.13279 0.15634 -0.39353 D11 2.63137 0.00009 0.03285 0.11229 0.14518 2.77656 D12 1.49396 0.00163 0.02014 0.13028 0.15039 1.64435 D13 -1.60797 0.00079 0.02941 0.10977 0.13922 -1.46875 D14 -2.67694 0.00124 0.02143 0.13000 0.15139 -2.52554 D15 0.50431 0.00040 0.03069 0.10950 0.14023 0.64454 D16 -2.67694 0.00124 0.02143 0.13000 0.15139 -2.52554 D17 0.50431 0.00040 0.03069 0.10950 0.14023 0.64454 D18 1.49397 0.00163 0.02014 0.13028 0.15039 1.64435 D19 -1.60797 0.00079 0.02941 0.10978 0.13922 -1.46875 D20 -0.54987 0.00092 0.02358 0.13279 0.15634 -0.39353 D21 2.63138 0.00009 0.03285 0.11229 0.14518 2.77656 D22 -3.09109 -0.00134 0.01082 0.00484 0.01560 -3.07548 D23 0.01694 0.00072 -0.00158 -0.01926 -0.02089 -0.00395 D24 0.01002 -0.00057 0.00129 0.02565 0.02699 0.03701 D25 3.11805 0.00150 -0.01111 0.00155 -0.00950 3.10855 D26 -3.09109 -0.00134 0.01082 0.00484 0.01560 -3.07548 D27 0.01694 0.00072 -0.00158 -0.01926 -0.02089 -0.00395 D28 0.01002 -0.00057 0.00129 0.02565 0.02699 0.03701 D29 3.11805 0.00150 -0.01111 0.00155 -0.00950 3.10855 Item Value Threshold Converged? Maximum Force 0.005476 0.000450 NO RMS Force 0.001567 0.000300 NO Maximum Displacement 0.379094 0.001800 NO RMS Displacement 0.112908 0.001200 NO Predicted change in Energy=-8.321496D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.467364 -0.620232 -0.209810 2 1 0 1.117305 -0.583999 0.653973 3 1 0 1.112842 -0.577498 -1.081153 4 6 0 -0.467421 0.620247 -0.209643 5 1 0 -1.113130 0.577573 -1.080817 6 1 0 -1.117132 0.583955 0.654310 7 6 0 -0.312484 -1.911992 -0.221375 8 6 0 0.040131 -3.015787 0.394268 9 1 0 -1.214379 -1.916513 -0.807146 10 1 0 -0.527055 -3.923308 0.300271 11 1 0 0.943437 -3.087227 0.970215 12 6 0 0.312425 1.912008 -0.221327 13 6 0 -0.040026 3.015760 0.394488 14 1 0 1.214163 1.916569 -0.807339 15 1 0 0.527136 3.923287 0.300403 16 1 0 -0.943176 3.087159 0.970683 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.081599 0.000000 3 H 1.085222 1.735143 0.000000 4 C 1.553258 2.169653 2.165954 0.000000 5 H 2.165954 3.055092 2.507817 1.085222 0.000000 6 H 2.169653 2.521274 3.055092 1.081599 1.735143 7 C 1.508954 2.138714 2.133459 2.537002 2.752746 8 C 2.507214 2.672329 3.045132 3.720626 4.051929 9 H 2.205769 3.057321 2.698889 2.711108 2.511098 10 H 3.487028 3.738985 3.973919 4.572467 4.744346 11 H 2.775818 2.529108 3.245850 4.138592 4.676212 12 C 2.537001 2.764784 2.752746 1.508954 2.133459 13 C 3.720626 3.790120 4.051929 2.507214 3.045133 14 H 2.711109 2.897871 2.511098 2.205769 2.698888 15 H 4.572467 4.559489 4.744346 3.487028 3.973920 16 H 4.138591 4.221764 4.676212 2.775818 3.245852 6 7 8 9 10 6 H 0.000000 7 C 2.764784 0.000000 8 C 3.790122 1.312143 0.000000 9 H 2.897870 1.075436 2.055626 0.000000 10 H 4.559490 2.088910 1.074304 2.392909 0.000000 11 H 4.221766 2.092463 1.073676 3.030801 1.819396 12 C 2.138714 3.874724 4.973556 4.163158 5.918420 13 C 2.672329 4.973556 6.032080 5.210599 6.956776 14 H 3.057321 4.163158 5.210600 4.537657 6.193771 15 H 3.738984 5.918420 6.956776 6.193771 7.917093 16 H 2.529107 5.177865 6.208470 5.317044 7.054733 11 12 13 14 15 11 H 0.000000 12 C 5.177866 0.000000 13 C 6.208470 1.312143 0.000000 14 H 5.317045 1.075436 2.055626 0.000000 15 H 7.054733 2.088910 1.074304 2.392909 0.000000 16 H 6.456187 2.092463 1.073676 3.030801 1.819396 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 -0.614134 -0.475351 -0.201831 2 1 0 -0.569495 -1.124768 0.661951 3 1 0 -0.563053 -1.120222 -1.073175 4 6 0 0.614147 0.475405 -0.201664 5 1 0 0.563123 1.120509 -1.072839 6 1 0 0.569452 1.124592 0.662288 7 6 0 -1.915875 0.287720 -0.213397 8 6 0 -3.015016 -0.079147 0.402246 9 1 0 -1.932064 1.189481 -0.799168 10 1 0 -3.929799 0.476251 0.308249 11 1 0 -3.074763 -0.983301 0.978193 12 6 0 1.915889 -0.287662 -0.213349 13 6 0 3.014989 0.079038 0.402467 14 1 0 1.932117 -1.189266 -0.799361 15 1 0 3.929778 -0.476334 0.308381 16 1 0 3.074698 0.983037 0.978661 --------------------------------------------------------------------- Rotational constants (GHZ): 16.5891065 1.3062887 1.2885407 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 211.9892337477 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.70D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.000000 -0.002321 Ang= -0.27 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=4722011. 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) = -231.689234526 A.U. after 12 cycles NFock= 12 Conv=0.35D-08 -V/T= 2.0016 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 -0.003329988 0.003123051 0.001473517 2 1 0.000237715 -0.000010921 0.002619795 3 1 -0.001292241 0.000526840 -0.003147821 4 6 0.003330368 -0.003123167 0.001472416 5 1 0.001291406 -0.000526621 -0.003148195 6 1 -0.000237017 0.000010738 0.002619860 7 6 -0.001703621 0.000500904 -0.002638741 8 6 0.004306465 -0.006679204 -0.000421053 9 1 -0.000612583 0.001852102 -0.001707832 10 1 -0.001354144 0.001374965 0.001623161 11 1 -0.000097542 0.001161043 0.002199550 12 6 0.001702919 -0.000500701 -0.002639252 13 6 -0.004306579 0.006679232 -0.000419434 14 1 0.000612128 -0.001851983 -0.001708118 15 1 0.001354582 -0.001375079 0.001622705 16 1 0.000098130 -0.001161198 0.002199445 ------------------------------------------------------------------- Cartesian Forces: Max 0.006679232 RMS 0.002367464 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.005848516 RMS 0.001718090 Search for a local minimum. Step number 12 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 10 11 12 DE= -1.22D-03 DEPred=-8.32D-04 R= 1.47D+00 TightC=F SS= 1.41D+00 RLast= 5.14D-01 DXNew= 1.2000D+00 1.5409D+00 Trust test= 1.47D+00 RLast= 5.14D-01 DXMaxT set to 1.20D+00 ITU= 1 1 -1 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00045 0.00237 0.00238 0.01241 0.01662 Eigenvalues --- 0.02681 0.02695 0.02712 0.03965 0.03976 Eigenvalues --- 0.05249 0.05305 0.07683 0.09019 0.09110 Eigenvalues --- 0.12714 0.12775 0.13483 0.14715 0.15996 Eigenvalues --- 0.16000 0.16000 0.16701 0.20397 0.21914 Eigenvalues --- 0.22001 0.24435 0.27725 0.28519 0.32820 Eigenvalues --- 0.37084 0.37202 0.37221 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37397 0.38630 Eigenvalues --- 0.53930 0.64960 RFO step: Lambda=-1.90487212D-03 EMin= 4.52526335D-04 Quartic linear search produced a step of 1.53906. Iteration 1 RMS(Cart)= 0.15850939 RMS(Int)= 0.05432188 Iteration 2 RMS(Cart)= 0.10236311 RMS(Int)= 0.00474531 Iteration 3 RMS(Cart)= 0.00688055 RMS(Int)= 0.00008818 Iteration 4 RMS(Cart)= 0.00002102 RMS(Int)= 0.00008729 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008729 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04392 0.00223 -0.00166 0.00445 0.00280 2.04672 R2 2.05077 0.00178 0.00032 0.00402 0.00434 2.05511 R3 2.93523 -0.00379 0.00714 -0.00451 0.00262 2.93786 R4 2.85151 0.00126 0.00192 -0.00065 0.00127 2.85278 R5 2.05077 0.00178 0.00032 0.00402 0.00434 2.05511 R6 2.04392 0.00223 -0.00166 0.00445 0.00280 2.04672 R7 2.85151 0.00126 0.00192 -0.00065 0.00127 2.85278 R8 2.47959 0.00585 -0.00116 0.00587 0.00471 2.48430 R9 2.03228 0.00144 0.00015 0.00302 0.00317 2.03545 R10 2.03014 -0.00059 0.00106 -0.00138 -0.00033 2.02982 R11 2.02895 0.00102 -0.00079 0.00138 0.00059 2.02954 R12 2.47959 0.00585 -0.00116 0.00587 0.00471 2.48430 R13 2.03228 0.00144 0.00015 0.00302 0.00317 2.03545 R14 2.03014 -0.00059 0.00106 -0.00138 -0.00033 2.02982 R15 2.02895 0.00102 -0.00079 0.00138 0.00059 2.02954 A1 1.85719 0.00161 -0.01245 0.01606 0.00359 1.86078 A2 1.91219 -0.00129 0.00275 -0.00575 -0.00301 1.90918 A3 1.92341 -0.00056 0.00622 -0.00355 0.00266 1.92608 A4 1.90350 -0.00111 -0.00069 -0.00591 -0.00661 1.89689 A5 1.91235 -0.00084 0.00392 -0.00249 0.00143 1.91378 A6 1.95266 0.00214 -0.00038 0.00228 0.00189 1.95455 A7 1.90350 -0.00111 -0.00069 -0.00591 -0.00661 1.89689 A8 1.91219 -0.00129 0.00275 -0.00575 -0.00301 1.90918 A9 1.95266 0.00214 -0.00038 0.00228 0.00189 1.95455 A10 1.85719 0.00161 -0.01245 0.01606 0.00359 1.86078 A11 1.91235 -0.00084 0.00392 -0.00249 0.00143 1.91378 A12 1.92341 -0.00056 0.00622 -0.00355 0.00266 1.92608 A13 2.18665 -0.00127 0.00665 -0.00564 0.00094 2.18759 A14 2.02772 -0.00150 -0.00372 -0.00602 -0.00980 2.01792 A15 2.06848 0.00279 -0.00244 0.01165 0.00915 2.07763 A16 2.12667 -0.00023 0.00503 -0.00235 0.00240 2.12907 A17 2.13382 -0.00040 -0.00123 -0.00319 -0.00469 2.12913 A18 2.02073 0.00084 -0.00611 0.00901 0.00262 2.02335 A19 2.18665 -0.00127 0.00665 -0.00564 0.00094 2.18759 A20 2.02772 -0.00150 -0.00372 -0.00602 -0.00980 2.01792 A21 2.06848 0.00279 -0.00244 0.01165 0.00915 2.07763 A22 2.12667 -0.00023 0.00503 -0.00235 0.00240 2.12907 A23 2.13382 -0.00040 -0.00123 -0.00319 -0.00469 2.12913 A24 2.02073 0.00084 -0.00611 0.00901 0.00262 2.02335 D1 3.13818 -0.00005 -0.00458 0.00899 0.00440 -3.14060 D2 -1.11866 0.00054 -0.01837 0.02169 0.00333 -1.11533 D3 1.01977 0.00037 -0.00879 0.01467 0.00588 1.02565 D4 1.11183 -0.00063 0.00920 -0.00372 0.00548 1.11731 D5 3.13818 -0.00005 -0.00458 0.00899 0.00440 -3.14060 D6 -1.00658 -0.00022 0.00499 0.00196 0.00695 -0.99963 D7 -1.00658 -0.00022 0.00499 0.00196 0.00695 -0.99963 D8 1.01977 0.00037 -0.00879 0.01467 0.00588 1.02565 D9 -3.12499 0.00020 0.00078 0.00765 0.00842 -3.11657 D10 -0.39353 0.00059 0.24062 0.08786 0.32845 -0.06508 D11 2.77656 -0.00010 0.22344 0.08785 0.31133 3.08788 D12 1.64435 0.00172 0.23145 0.10382 0.33524 1.97959 D13 -1.46875 0.00103 0.21427 0.10381 0.31812 -1.15063 D14 -2.52554 0.00116 0.23301 0.09615 0.32912 -2.19643 D15 0.64454 0.00047 0.21582 0.09614 0.31200 0.95654 D16 -2.52554 0.00116 0.23301 0.09615 0.32912 -2.19643 D17 0.64454 0.00047 0.21583 0.09614 0.31200 0.95654 D18 1.64435 0.00172 0.23145 0.10382 0.33524 1.97959 D19 -1.46875 0.00103 0.21427 0.10381 0.31812 -1.15063 D20 -0.39353 0.00059 0.24062 0.08786 0.32845 -0.06508 D21 2.77656 -0.00010 0.22344 0.08785 0.31133 3.08789 D22 -3.07548 -0.00236 0.02401 -0.03688 -0.01292 -3.08841 D23 -0.00395 0.00153 -0.03215 0.02550 -0.00670 -0.01064 D24 0.03701 -0.00172 0.04154 -0.03714 0.00445 0.04145 D25 3.10855 0.00217 -0.01462 0.02524 0.01067 3.11922 D26 -3.07548 -0.00236 0.02401 -0.03688 -0.01292 -3.08841 D27 -0.00395 0.00153 -0.03215 0.02550 -0.00670 -0.01064 D28 0.03701 -0.00172 0.04154 -0.03714 0.00445 0.04145 D29 3.10855 0.00217 -0.01462 0.02524 0.01067 3.11922 Item Value Threshold Converged? Maximum Force 0.005849 0.000450 NO RMS Force 0.001718 0.000300 NO Maximum Displacement 0.717157 0.001800 NO RMS Displacement 0.254107 0.001200 NO Predicted change in Energy=-2.787105D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.493883 -0.600215 -0.301093 2 1 0 1.139943 -0.534320 0.565696 3 1 0 1.136780 -0.522220 -1.174759 4 6 0 -0.493964 0.600236 -0.300920 5 1 0 -1.137094 0.522301 -1.174420 6 1 0 -1.139793 0.534281 0.566036 7 6 0 -0.227797 -1.926052 -0.318559 8 6 0 -0.048031 -2.901095 0.544712 9 1 0 -0.934506 -2.061089 -1.120124 10 1 0 -0.556837 -3.842681 0.453661 11 1 0 0.658828 -2.825177 1.349718 12 6 0 0.227712 1.926075 -0.318487 13 6 0 0.048177 2.901057 0.544900 14 1 0 0.934205 2.061167 -1.120231 15 1 0 0.556959 3.842649 0.453779 16 1 0 -0.658466 2.825083 1.350091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083078 0.000000 3 H 1.087517 1.740500 0.000000 4 C 1.554646 2.169768 2.163985 0.000000 5 H 2.163985 3.054399 2.502305 1.087517 0.000000 6 H 2.169768 2.517758 3.054399 1.083078 1.740500 7 C 1.509626 2.142321 2.136796 2.540332 2.748410 8 C 2.510598 2.648272 3.165344 3.629499 3.982601 9 H 2.201195 3.078368 2.580955 2.819188 2.591890 10 H 3.491025 3.719795 4.067623 4.506979 4.694723 11 H 2.775399 2.468641 3.450368 3.973285 4.560946 12 C 2.540332 2.769023 2.748410 1.509626 2.136796 13 C 3.629499 3.604746 3.982601 2.510598 3.165345 14 H 2.819189 3.101811 2.591891 2.201195 2.580954 15 H 4.506978 4.417042 4.694722 3.491025 4.067624 16 H 3.973283 3.890391 4.560944 2.775399 3.450369 6 7 8 9 10 6 H 0.000000 7 C 2.769023 0.000000 8 C 3.604748 1.314633 0.000000 9 H 3.101810 1.077116 2.064733 0.000000 10 H 4.417043 2.092381 1.074132 2.406970 0.000000 11 H 3.890393 2.092290 1.073988 3.036884 1.821010 12 C 2.142321 3.878965 4.911487 4.229757 5.872842 13 C 2.648272 4.911487 5.802949 5.325491 6.771438 14 H 3.078368 4.229757 5.325492 4.526044 6.289338 15 H 3.719794 5.872842 6.771438 6.289337 7.765620 16 H 2.468641 5.054023 5.814669 5.482046 6.728521 11 12 13 14 15 11 H 0.000000 12 C 5.054024 0.000000 13 C 5.814669 1.314633 0.000000 14 H 5.482047 1.077116 2.064733 0.000000 15 H 6.728521 2.092381 1.074132 2.406970 0.000000 16 H 5.801784 2.092290 1.073988 3.036884 1.821010 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 -0.586222 0.284761 -0.510466 2 1 0 -0.502314 -0.582113 -1.154319 3 1 0 -0.490360 1.158343 -1.151058 4 6 0 0.586222 0.284763 0.510465 5 1 0 0.490360 1.158349 1.151053 6 1 0 0.502314 -0.582107 1.154323 7 6 0 -1.931664 0.302279 0.173968 8 6 0 -2.901289 -0.561050 -0.032794 9 1 0 -2.086376 1.103935 0.876527 10 1 0 -3.856698 -0.469963 0.449551 11 1 0 -2.805669 -1.366150 -0.737152 12 6 0 1.931665 0.302278 -0.173969 13 6 0 2.901289 -0.561050 0.032796 14 1 0 2.086376 1.103932 -0.876531 15 1 0 3.856698 -0.469965 -0.449550 16 1 0 2.805669 -1.366148 0.737157 --------------------------------------------------------------------- Rotational constants (GHZ): 13.6016078 1.3627667 1.3398909 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 212.4322094398 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= 9.09D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707143 -0.707046 0.004163 -0.004186 Ang= -89.99 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=4722375. 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) = -231.691821655 A.U. after 12 cycles NFock= 12 Conv=0.85D-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 0.000005882 0.002189560 0.001140332 2 1 -0.000764546 -0.000143110 0.001644378 3 1 -0.001494467 -0.000485237 -0.001286830 4 6 -0.000005588 -0.002189655 0.001140181 5 1 0.001494123 0.000485332 -0.001287186 6 1 0.000764988 0.000142991 0.001644186 7 6 -0.001048208 0.000795381 -0.002634779 8 6 0.004258921 -0.003120380 -0.000268276 9 1 0.000244046 0.000842369 -0.000707279 10 1 -0.001953381 0.001588860 0.000942934 11 1 -0.000514430 0.000974292 0.001169780 12 6 0.001047507 -0.000795176 -0.002635134 13 6 -0.004258995 0.003120393 -0.000266918 14 1 -0.000244229 -0.000842321 -0.000707262 15 1 0.001953634 -0.001588926 0.000942299 16 1 0.000514742 -0.000974373 0.001169575 ------------------------------------------------------------------- Cartesian Forces: Max 0.004258995 RMS 0.001597263 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002844422 RMS 0.001057736 Search for a local minimum. Step number 13 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 12 13 DE= -2.59D-03 DEPred=-2.79D-03 R= 9.28D-01 TightC=F SS= 1.41D+00 RLast= 1.12D+00 DXNew= 2.0182D+00 3.3539D+00 Trust test= 9.28D-01 RLast= 1.12D+00 DXMaxT set to 2.02D+00 ITU= 1 1 1 -1 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00237 0.00241 0.01251 0.01586 Eigenvalues --- 0.02681 0.02693 0.02760 0.03959 0.03976 Eigenvalues --- 0.04902 0.05323 0.05772 0.08962 0.09104 Eigenvalues --- 0.12469 0.12719 0.12991 0.13902 0.15999 Eigenvalues --- 0.16000 0.16000 0.16296 0.19859 0.21925 Eigenvalues --- 0.22000 0.24085 0.26862 0.28519 0.33794 Eigenvalues --- 0.36797 0.37170 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37330 0.37989 Eigenvalues --- 0.53930 0.61126 RFO step: Lambda=-7.91095582D-04 EMin= 1.32656662D-03 Quartic linear search produced a step of 0.40226. Iteration 1 RMS(Cart)= 0.10896085 RMS(Int)= 0.00539418 Iteration 2 RMS(Cart)= 0.00853343 RMS(Int)= 0.00015992 Iteration 3 RMS(Cart)= 0.00003226 RMS(Int)= 0.00015854 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015854 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04672 0.00085 0.00112 0.00229 0.00342 2.05014 R2 2.05511 0.00012 0.00174 -0.00028 0.00147 2.05658 R3 2.93786 -0.00284 0.00106 -0.00899 -0.00794 2.92992 R4 2.85278 -0.00140 0.00051 0.00312 0.00363 2.85641 R5 2.05511 0.00012 0.00174 -0.00028 0.00147 2.05658 R6 2.04672 0.00085 0.00112 0.00229 0.00342 2.05014 R7 2.85278 -0.00140 0.00051 0.00312 0.00363 2.85641 R8 2.48430 0.00187 0.00189 0.00309 0.00499 2.48928 R9 2.03545 0.00026 0.00128 0.00036 0.00164 2.03709 R10 2.02982 -0.00055 -0.00013 -0.00161 -0.00174 2.02807 R11 2.02954 0.00061 0.00024 0.00113 0.00137 2.03091 R12 2.48430 0.00187 0.00189 0.00309 0.00499 2.48928 R13 2.03545 0.00026 0.00128 0.00036 0.00164 2.03709 R14 2.02982 -0.00055 -0.00013 -0.00161 -0.00174 2.02807 R15 2.02954 0.00061 0.00024 0.00113 0.00137 2.03091 A1 1.86078 0.00105 0.00145 0.01558 0.01703 1.87780 A2 1.90918 -0.00047 -0.00121 -0.00568 -0.00690 1.90228 A3 1.92608 0.00009 0.00107 -0.00149 -0.00045 1.92563 A4 1.89689 0.00019 -0.00266 0.00035 -0.00232 1.89457 A5 1.91378 -0.00058 0.00058 -0.00452 -0.00396 1.90982 A6 1.95455 -0.00021 0.00076 -0.00329 -0.00255 1.95200 A7 1.89689 0.00019 -0.00266 0.00035 -0.00232 1.89457 A8 1.90918 -0.00047 -0.00121 -0.00568 -0.00690 1.90228 A9 1.95455 -0.00021 0.00076 -0.00329 -0.00255 1.95200 A10 1.86078 0.00105 0.00145 0.01558 0.01703 1.87780 A11 1.91378 -0.00058 0.00058 -0.00452 -0.00396 1.90982 A12 1.92608 0.00009 0.00107 -0.00149 -0.00045 1.92563 A13 2.18759 -0.00187 0.00038 -0.00995 -0.00984 2.17775 A14 2.01792 -0.00014 -0.00394 -0.00053 -0.00474 2.01318 A15 2.07763 0.00202 0.00368 0.01082 0.01423 2.09185 A16 2.12907 -0.00052 0.00097 -0.00207 -0.00150 2.12757 A17 2.12913 -0.00007 -0.00189 -0.00385 -0.00613 2.12299 A18 2.02335 0.00076 0.00105 0.00858 0.00923 2.03259 A19 2.18759 -0.00187 0.00038 -0.00995 -0.00984 2.17775 A20 2.01792 -0.00014 -0.00394 -0.00053 -0.00474 2.01318 A21 2.07763 0.00202 0.00368 0.01082 0.01423 2.09185 A22 2.12907 -0.00052 0.00097 -0.00207 -0.00150 2.12757 A23 2.12913 -0.00007 -0.00189 -0.00385 -0.00613 2.12299 A24 2.02335 0.00076 0.00105 0.00858 0.00923 2.03259 D1 -3.14060 -0.00004 0.00177 0.02258 0.02435 -3.11626 D2 -1.11533 0.00106 0.00134 0.03825 0.03957 -1.07576 D3 1.02565 0.00070 0.00236 0.03012 0.03248 1.05813 D4 1.11731 -0.00114 0.00220 0.00691 0.00912 1.12643 D5 -3.14060 -0.00004 0.00177 0.02258 0.02435 -3.11626 D6 -0.99963 -0.00040 0.00280 0.01445 0.01726 -0.98237 D7 -0.99963 -0.00040 0.00280 0.01445 0.01726 -0.98237 D8 1.02565 0.00070 0.00236 0.03012 0.03248 1.05813 D9 -3.11657 0.00034 0.00339 0.02199 0.02539 -3.09117 D10 -0.06508 0.00005 0.13212 0.00242 0.13444 0.06936 D11 3.08788 -0.00053 0.12524 -0.03332 0.09202 -3.10328 D12 1.97959 0.00104 0.13485 0.01783 0.15257 2.13216 D13 -1.15063 0.00046 0.12797 -0.01792 0.11015 -1.04048 D14 -2.19643 0.00074 0.13239 0.01303 0.14532 -2.05111 D15 0.95654 0.00016 0.12550 -0.02272 0.10290 1.05944 D16 -2.19643 0.00074 0.13239 0.01303 0.14532 -2.05111 D17 0.95654 0.00016 0.12550 -0.02272 0.10290 1.05944 D18 1.97959 0.00104 0.13485 0.01783 0.15257 2.13216 D19 -1.15063 0.00046 0.12797 -0.01792 0.11015 -1.04048 D20 -0.06508 0.00005 0.13212 0.00242 0.13444 0.06936 D21 3.08789 -0.00053 0.12524 -0.03332 0.09202 -3.10328 D22 -3.08841 -0.00247 -0.00520 -0.06436 -0.06971 3.12507 D23 -0.01064 0.00092 -0.00269 -0.01209 -0.01493 -0.02558 D24 0.04145 -0.00189 0.00179 -0.02757 -0.02563 0.01582 D25 3.11922 0.00150 0.00429 0.02470 0.02915 -3.13482 D26 -3.08841 -0.00247 -0.00520 -0.06436 -0.06971 3.12507 D27 -0.01064 0.00092 -0.00269 -0.01209 -0.01493 -0.02558 D28 0.04145 -0.00189 0.00179 -0.02757 -0.02563 0.01582 D29 3.11922 0.00150 0.00429 0.02470 0.02915 -3.13482 Item Value Threshold Converged? Maximum Force 0.002844 0.000450 NO RMS Force 0.001058 0.000300 NO Maximum Displacement 0.278162 0.001800 NO RMS Displacement 0.108458 0.001200 NO Predicted change in Energy=-7.938962D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.511969 -0.582066 -0.327203 2 1 0 1.139886 -0.500089 0.553694 3 1 0 1.154141 -0.478181 -1.199673 4 6 0 -0.512057 0.582089 -0.327026 5 1 0 -1.154462 0.478264 -1.199332 6 1 0 -1.139738 0.500051 0.554033 7 6 0 -0.169765 -1.930682 -0.362525 8 6 0 -0.080549 -2.842663 0.583803 9 1 0 -0.787337 -2.113079 -1.227036 10 1 0 -0.597244 -3.780980 0.517701 11 1 0 0.521611 -2.688331 1.460496 12 6 0 0.169668 1.930707 -0.362437 13 6 0 0.080705 2.842622 0.583979 14 1 0 0.787008 2.113164 -1.227100 15 1 0 0.597383 3.780944 0.517804 16 1 0 -0.521220 2.688229 1.460822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084886 0.000000 3 H 1.088293 1.753562 0.000000 4 C 1.550447 2.162335 2.159144 0.000000 5 H 2.159144 3.048656 2.498887 1.088293 0.000000 6 H 2.162335 2.489371 3.048656 1.084886 1.753562 7 C 1.511547 2.145049 2.136189 2.536226 2.733660 8 C 2.508248 2.641594 3.208742 3.569976 3.919364 9 H 2.200431 3.080084 2.538302 2.854772 2.617366 10 H 3.489594 3.712567 4.114025 4.444906 4.625997 11 H 2.762664 2.448051 3.515872 3.867731 4.462200 12 C 2.536226 2.772975 2.733660 1.511547 2.136189 13 C 3.569976 3.506637 3.919364 2.508248 3.208742 14 H 2.854772 3.181956 2.617367 2.200431 2.538301 15 H 4.444905 4.315419 4.625997 3.489594 4.114025 16 H 3.867730 3.707765 4.462199 2.762664 3.515872 6 7 8 9 10 6 H 0.000000 7 C 2.772975 0.000000 8 C 3.506637 1.317272 0.000000 9 H 3.181955 1.077981 2.076290 0.000000 10 H 4.315419 2.093117 1.073211 2.421185 0.000000 11 H 3.707767 2.091754 1.074711 3.044189 1.826083 12 C 2.145049 3.876280 4.872683 4.244478 5.829766 13 C 2.641594 4.872683 5.687572 5.347172 6.658537 14 H 3.080084 4.244478 5.347172 4.509954 6.300906 15 H 3.712567 5.829765 6.658537 6.300906 7.655705 16 H 2.448051 4.978198 5.617305 5.508897 6.538036 11 12 13 14 15 11 H 0.000000 12 C 4.978198 0.000000 13 C 5.617305 1.317272 0.000000 14 H 5.508898 1.077981 2.076290 0.000000 15 H 6.538036 2.093117 1.073211 2.421185 0.000000 16 H 5.476759 2.091754 1.074711 3.044189 1.826083 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 -0.565684 0.304135 -0.530068 2 1 0 -0.463971 -0.576843 -1.154976 3 1 0 -0.441679 1.176522 -1.168773 4 6 0 0.565684 0.304136 0.530068 5 1 0 0.441679 1.176524 1.168772 6 1 0 0.463972 -0.576841 1.154978 7 6 0 -1.935078 0.339502 0.108904 8 6 0 -2.843772 -0.606870 -0.008824 9 1 0 -2.136835 1.204089 0.720317 10 1 0 -3.797879 -0.540731 0.478092 11 1 0 -2.670549 -1.483638 -0.605713 12 6 0 1.935078 0.339502 -0.108905 13 6 0 2.843772 -0.606871 0.008825 14 1 0 2.136835 1.204089 -0.720318 15 1 0 3.797879 -0.540732 -0.478092 16 1 0 2.670549 -1.483638 0.605715 --------------------------------------------------------------------- Rotational constants (GHZ): 12.6519390 1.4044734 1.3645806 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 212.9023823717 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= 9.29D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\Computational\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000001 0.002612 0.000000 Ang= -0.30 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) = -231.692510327 A.U. after 12 cycles NFock= 12 Conv=0.32D-08 -V/T= 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002787364 -0.000408683 -0.000270436 2 1 -0.000406915 -0.000444223 -0.000642212 3 1 -0.000261927 -0.000227542 0.000646866 4 6 -0.002787421 0.000408703 -0.000269659 5 1 0.000262099 0.000227505 0.000646812 6 1 0.000406745 0.000444269 -0.000642287 7 6 -0.001694355 0.001611562 0.001331635 8 6 0.000791170 0.001350444 -0.001507376 9 1 0.000879450 -0.000489849 0.000325599 10 1 -0.000064974 -0.000017066 0.000028264 11 1 -0.000301439 -0.000209190 0.000087469 12 6 0.001694691 -0.001611656 0.001331058 13 6 -0.000791582 -0.001350339 -0.001507259 14 1 -0.000879355 0.000489819 0.000325873 15 1 0.000064985 0.000017063 0.000028250 16 1 0.000301467 0.000209183 0.000087403 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787421 RMS 0.000969400 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001867610 RMS 0.000655172 Search for a local minimum. Step number 14 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 13 14 DE= -6.89D-04 DEPred=-7.94D-04 R= 8.67D-01 TightC=F SS= 1.41D+00 RLast= 4.57D-01 DXNew= 3.3941D+00 1.3698D+00 Trust test= 8.67D-01 RLast= 4.57D-01 DXMaxT set to 2.02D+00 ITU= 1 1 1 1 -1 1 0 1 0 1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00237 0.00241 0.01265 0.01827 Eigenvalues --- 0.02681 0.02682 0.02780 0.03925 0.04035 Eigenvalues --- 0.04838 0.05359 0.05621 0.08929 0.09040 Eigenvalues --- 0.12677 0.12709 0.13205 0.14140 0.15995 Eigenvalues --- 0.16000 0.16000 0.16324 0.20074 0.21962 Eigenvalues --- 0.22001 0.24447 0.27417 0.28519 0.32758 Eigenvalues --- 0.36981 0.37195 0.37225 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37305 0.37692 Eigenvalues --- 0.53930 0.62195 RFO step: Lambda=-2.94299085D-04 EMin= 1.32688252D-03 Quartic linear search produced a step of 0.01279. Iteration 1 RMS(Cart)= 0.06875233 RMS(Int)= 0.00241381 Iteration 2 RMS(Cart)= 0.00312797 RMS(Int)= 0.00002757 Iteration 3 RMS(Cart)= 0.00000302 RMS(Int)= 0.00002747 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002747 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05014 -0.00079 0.00004 -0.00326 -0.00322 2.04692 R2 2.05658 -0.00069 0.00002 -0.00258 -0.00256 2.05402 R3 2.92992 0.00027 -0.00010 0.00543 0.00532 2.93524 R4 2.85641 -0.00183 0.00005 -0.01029 -0.01024 2.84617 R5 2.05658 -0.00069 0.00002 -0.00258 -0.00256 2.05402 R6 2.05014 -0.00079 0.00004 -0.00326 -0.00322 2.04692 R7 2.85641 -0.00183 0.00005 -0.01029 -0.01024 2.84617 R8 2.48928 -0.00175 0.00006 -0.00433 -0.00427 2.48502 R9 2.03709 -0.00068 0.00002 -0.00222 -0.00220 2.03489 R10 2.02807 0.00004 -0.00002 0.00046 0.00044 2.02851 R11 2.03091 -0.00013 0.00002 -0.00092 -0.00091 2.03000 R12 2.48928 -0.00175 0.00006 -0.00433 -0.00427 2.48502 R13 2.03709 -0.00068 0.00002 -0.00222 -0.00220 2.03489 R14 2.02807 0.00004 -0.00002 0.00046 0.00044 2.02851 R15 2.03091 -0.00013 0.00002 -0.00092 -0.00091 2.03000 A1 1.87780 -0.00031 0.00022 -0.00102 -0.00081 1.87700 A2 1.90228 0.00069 -0.00009 0.00124 0.00114 1.90342 A3 1.92563 0.00030 -0.00001 0.00122 0.00120 1.92683 A4 1.89457 0.00077 -0.00003 0.00449 0.00447 1.89903 A5 1.90982 0.00048 -0.00005 0.00427 0.00423 1.91405 A6 1.95200 -0.00187 -0.00003 -0.00984 -0.00987 1.94212 A7 1.89457 0.00077 -0.00003 0.00449 0.00447 1.89903 A8 1.90228 0.00069 -0.00009 0.00124 0.00114 1.90342 A9 1.95200 -0.00187 -0.00003 -0.00984 -0.00987 1.94212 A10 1.87780 -0.00031 0.00022 -0.00102 -0.00081 1.87700 A11 1.90982 0.00048 -0.00005 0.00427 0.00423 1.91405 A12 1.92563 0.00030 -0.00001 0.00122 0.00120 1.92683 A13 2.17775 -0.00018 -0.00013 0.00190 0.00170 2.17945 A14 2.01318 0.00046 -0.00006 0.00449 0.00436 2.01754 A15 2.09185 -0.00026 0.00018 -0.00580 -0.00569 2.08616 A16 2.12757 -0.00019 -0.00002 -0.00141 -0.00144 2.12613 A17 2.12299 0.00040 -0.00008 0.00331 0.00322 2.12622 A18 2.03259 -0.00020 0.00012 -0.00187 -0.00176 2.03083 A19 2.17775 -0.00018 -0.00013 0.00190 0.00170 2.17945 A20 2.01318 0.00046 -0.00006 0.00449 0.00436 2.01754 A21 2.09185 -0.00026 0.00018 -0.00580 -0.00569 2.08616 A22 2.12757 -0.00019 -0.00002 -0.00141 -0.00144 2.12613 A23 2.12299 0.00040 -0.00008 0.00331 0.00322 2.12622 A24 2.03259 -0.00020 0.00012 -0.00187 -0.00176 2.03083 D1 -3.11626 0.00013 0.00031 0.01245 0.01275 -3.10351 D2 -1.07576 0.00056 0.00051 0.01441 0.01492 -1.06084 D3 1.05813 0.00018 0.00042 0.01032 0.01074 1.06887 D4 1.12643 -0.00031 0.00012 0.01048 0.01059 1.13701 D5 -3.11626 0.00013 0.00031 0.01245 0.01275 -3.10351 D6 -0.98237 -0.00025 0.00022 0.00835 0.00858 -0.97380 D7 -0.98237 -0.00025 0.00022 0.00835 0.00858 -0.97380 D8 1.05813 0.00018 0.00042 0.01032 0.01074 1.06887 D9 -3.09117 -0.00019 0.00032 0.00623 0.00656 -3.08461 D10 0.06936 -0.00021 0.00172 0.07212 0.07382 0.14317 D11 -3.10328 0.00023 0.00118 0.09437 0.09558 -3.00770 D12 2.13216 -0.00012 0.00195 0.07421 0.07614 2.20830 D13 -1.04048 0.00032 0.00141 0.09647 0.09790 -0.94257 D14 -2.05111 -0.00003 0.00186 0.07638 0.07821 -1.97290 D15 1.05944 0.00041 0.00132 0.09863 0.09997 1.15941 D16 -2.05111 -0.00003 0.00186 0.07638 0.07821 -1.97290 D17 1.05944 0.00041 0.00132 0.09863 0.09997 1.15941 D18 2.13216 -0.00012 0.00195 0.07421 0.07614 2.20830 D19 -1.04048 0.00032 0.00141 0.09647 0.09790 -0.94257 D20 0.06936 -0.00021 0.00172 0.07212 0.07381 0.14317 D21 -3.10328 0.00023 0.00118 0.09437 0.09558 -3.00770 D22 3.12507 0.00019 -0.00089 0.00966 0.00874 3.13380 D23 -0.02558 0.00040 -0.00019 0.01398 0.01375 -0.01182 D24 0.01582 -0.00029 -0.00033 -0.01370 -0.01399 0.00183 D25 -3.13482 -0.00007 0.00037 -0.00938 -0.00897 3.13939 D26 3.12507 0.00019 -0.00089 0.00966 0.00873 3.13380 D27 -0.02558 0.00040 -0.00019 0.01398 0.01375 -0.01182 D28 0.01582 -0.00029 -0.00033 -0.01370 -0.01399 0.00183 D29 -3.13482 -0.00007 0.00037 -0.00938 -0.00897 3.13939 Item Value Threshold Converged? Maximum Force 0.001868 0.000450 NO RMS Force 0.000655 0.000300 NO Maximum Displacement 0.215954 0.001800 NO RMS Displacement 0.068762 0.001200 NO Predicted change in Energy=-1.610652D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.525334 -0.571945 -0.335159 2 1 0 1.146156 -0.482067 0.547897 3 1 0 1.170212 -0.455239 -1.202310 4 6 0 -0.525424 0.571968 -0.334979 5 1 0 -1.170534 0.455323 -1.201965 6 1 0 -1.146010 0.482029 0.548237 7 6 0 -0.138153 -1.923466 -0.375100 8 6 0 -0.111128 -2.803486 0.601678 9 1 0 -0.673073 -2.152519 -1.281150 10 1 0 -0.608243 -3.751636 0.523129 11 1 0 0.412654 -2.614248 1.520271 12 6 0 0.138053 1.923492 -0.375003 13 6 0 0.111289 2.803445 0.601843 14 1 0 0.672730 2.152608 -1.281180 15 1 0 0.608383 3.751600 0.523227 16 1 0 -0.412248 2.614142 1.520563 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083183 0.000000 3 H 1.086940 1.750578 0.000000 4 C 1.553264 2.164403 2.163932 0.000000 5 H 2.163932 3.050864 2.511616 1.086940 0.000000 6 H 2.164403 2.486665 3.050864 1.083183 1.750578 7 C 1.506128 2.139861 2.133492 2.525624 2.721792 8 C 2.502504 2.640577 3.226526 3.527415 3.872377 9 H 2.197565 3.073340 2.506925 2.887883 2.656045 10 H 3.483116 3.710608 4.123867 4.408714 4.581553 11 H 2.761579 2.455552 3.556355 3.804460 4.397649 12 C 2.525624 2.766718 2.721792 1.506128 2.133492 13 C 3.527415 3.445061 3.872377 2.502504 3.226526 14 H 2.887883 3.242093 2.656045 2.197565 2.506925 15 H 4.408714 4.267756 4.581552 3.483116 4.123867 16 H 3.804460 3.600168 4.397649 2.761579 3.556355 6 7 8 9 10 6 H 0.000000 7 C 2.766718 0.000000 8 C 3.445061 1.315014 0.000000 9 H 3.242093 1.076815 2.069922 0.000000 10 H 4.267756 2.090456 1.073444 2.411804 0.000000 11 H 3.600168 2.091172 1.074232 3.039730 1.824877 12 C 2.139861 3.856860 4.833251 4.253574 5.794021 13 C 2.640577 4.833251 5.611341 5.359334 6.594923 14 H 3.073340 4.253574 5.359334 4.510577 6.305277 15 H 3.710608 5.794021 6.594923 6.305277 7.601232 16 H 2.455551 4.925297 5.503247 5.535222 6.446427 11 12 13 14 15 11 H 0.000000 12 C 4.925297 0.000000 13 C 5.503247 1.315014 0.000000 14 H 5.535222 1.076815 2.069922 0.000000 15 H 6.446427 2.090456 1.073444 2.411804 0.000000 16 H 5.293064 2.091172 1.074232 3.039730 1.824877 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 -0.553156 0.311512 -0.545138 2 1 0 -0.441508 -0.571624 -1.162302 3 1 0 -0.413905 1.178581 -1.185637 4 6 0 0.553156 0.311512 0.545138 5 1 0 0.413905 1.178581 1.185638 6 1 0 0.441508 -0.571624 1.162302 7 6 0 -1.927142 0.351495 0.070480 8 6 0 -2.805642 -0.625317 0.012703 9 1 0 -2.174863 1.257608 0.596904 10 1 0 -3.770664 -0.546735 0.476209 11 1 0 -2.598101 -1.543974 -0.503988 12 6 0 1.927142 0.351495 -0.070480 13 6 0 2.805642 -0.625317 -0.012703 14 1 0 2.174863 1.257608 -0.596905 15 1 0 3.770664 -0.546735 -0.476209 16 1 0 2.598101 -1.543974 0.503988 --------------------------------------------------------------------- Rotational constants (GHZ): 12.2600159 1.4339793 1.3858545 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 213.5605490655 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:\Computational\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.000000 0.001412 0.000000 Ang= -0.16 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722403. 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) = -231.692551705 A.U. after 12 cycles NFock= 12 Conv=0.20D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000075566 0.001043681 -0.000131500 2 1 -0.000150342 0.000198632 0.000473331 3 1 -0.000213968 0.000016001 -0.000014623 4 6 0.000075527 -0.001043671 -0.000131597 5 1 0.000213961 -0.000016003 -0.000014683 6 1 0.000150468 -0.000198666 0.000473276 7 6 0.000223359 -0.001061569 -0.001660047 8 6 -0.000072197 -0.000938485 0.000994361 9 1 -0.000377023 0.000314116 -0.000115281 10 1 -0.000161284 0.000112686 0.000215157 11 1 0.000252166 -0.000054180 0.000238667 12 6 -0.000223791 0.001061681 -0.001659903 13 6 0.000072466 0.000938416 0.000994406 14 1 0.000376988 -0.000314106 -0.000115406 15 1 0.000161337 -0.000112698 0.000215104 16 1 -0.000252102 0.000054164 0.000238738 ------------------------------------------------------------------- Cartesian Forces: Max 0.001660047 RMS 0.000566954 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001664970 RMS 0.000448364 Search for a local minimum. Step number 15 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 14 15 DE= -4.14D-05 DEPred=-1.61D-04 R= 2.57D-01 Trust test= 2.57D-01 RLast= 3.08D-01 DXMaxT set to 2.02D+00 ITU= 0 1 1 1 1 -1 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00209 0.00237 0.00244 0.01257 0.01933 Eigenvalues --- 0.02681 0.02681 0.02852 0.03904 0.04090 Eigenvalues --- 0.04862 0.05366 0.05629 0.08878 0.08956 Eigenvalues --- 0.12617 0.12678 0.13489 0.14183 0.16000 Eigenvalues --- 0.16000 0.16000 0.16346 0.20492 0.21947 Eigenvalues --- 0.22000 0.24095 0.27341 0.28519 0.34092 Eigenvalues --- 0.36809 0.37169 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37280 0.37335 0.37722 Eigenvalues --- 0.53930 0.64512 En-DIIS/RFO-DIIS IScMMF= 0 using points: 15 14 RFO step: Lambda=-2.64294691D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.57956 0.42044 Iteration 1 RMS(Cart)= 0.03191639 RMS(Int)= 0.00053572 Iteration 2 RMS(Cart)= 0.00069799 RMS(Int)= 0.00000789 Iteration 3 RMS(Cart)= 0.00000017 RMS(Int)= 0.00000789 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04692 0.00032 0.00135 -0.00042 0.00093 2.04785 R2 2.05402 -0.00011 0.00107 -0.00101 0.00006 2.05408 R3 2.93524 -0.00012 -0.00224 0.00011 -0.00213 2.93312 R4 2.84617 0.00153 0.00431 0.00107 0.00538 2.85155 R5 2.05402 -0.00011 0.00107 -0.00101 0.00006 2.05408 R6 2.04692 0.00032 0.00135 -0.00042 0.00093 2.04785 R7 2.84617 0.00153 0.00431 0.00107 0.00538 2.85155 R8 2.48502 0.00166 0.00179 0.00031 0.00211 2.48712 R9 2.03489 0.00022 0.00093 -0.00054 0.00039 2.03527 R10 2.02851 -0.00004 -0.00018 0.00000 -0.00018 2.02833 R11 2.03000 0.00032 0.00038 0.00032 0.00070 2.03070 R12 2.48502 0.00166 0.00179 0.00031 0.00211 2.48712 R13 2.03489 0.00022 0.00093 -0.00054 0.00039 2.03527 R14 2.02851 -0.00004 -0.00018 0.00000 -0.00018 2.02833 R15 2.03000 0.00032 0.00038 0.00032 0.00070 2.03070 A1 1.87700 0.00026 0.00034 0.00164 0.00198 1.87898 A2 1.90342 -0.00035 -0.00048 -0.00057 -0.00104 1.90238 A3 1.92683 -0.00010 -0.00051 -0.00095 -0.00145 1.92538 A4 1.89903 -0.00028 -0.00188 0.00124 -0.00064 1.89839 A5 1.91405 -0.00016 -0.00178 0.00096 -0.00083 1.91323 A6 1.94212 0.00062 0.00415 -0.00216 0.00199 1.94411 A7 1.89903 -0.00028 -0.00188 0.00124 -0.00064 1.89839 A8 1.90342 -0.00035 -0.00048 -0.00057 -0.00104 1.90238 A9 1.94212 0.00062 0.00415 -0.00216 0.00199 1.94411 A10 1.87700 0.00026 0.00034 0.00164 0.00198 1.87898 A11 1.91405 -0.00016 -0.00178 0.00096 -0.00083 1.91323 A12 1.92683 -0.00010 -0.00051 -0.00095 -0.00145 1.92538 A13 2.17945 -0.00035 -0.00072 -0.00120 -0.00190 2.17755 A14 2.01754 -0.00006 -0.00183 0.00089 -0.00092 2.01661 A15 2.08616 0.00041 0.00239 0.00032 0.00273 2.08890 A16 2.12613 0.00012 0.00060 -0.00002 0.00059 2.12672 A17 2.12622 0.00000 -0.00136 0.00088 -0.00047 2.12575 A18 2.03083 -0.00012 0.00074 -0.00085 -0.00011 2.03071 A19 2.17945 -0.00035 -0.00072 -0.00120 -0.00190 2.17755 A20 2.01754 -0.00006 -0.00183 0.00089 -0.00092 2.01661 A21 2.08616 0.00041 0.00239 0.00032 0.00273 2.08890 A22 2.12613 0.00012 0.00060 -0.00002 0.00059 2.12672 A23 2.12622 0.00000 -0.00136 0.00088 -0.00047 2.12575 A24 2.03083 -0.00012 0.00074 -0.00085 -0.00011 2.03071 D1 -3.10351 -0.00001 -0.00536 0.00387 -0.00149 -3.10499 D2 -1.06084 -0.00005 -0.00627 0.00621 -0.00006 -1.06090 D3 1.06887 -0.00002 -0.00452 0.00323 -0.00129 1.06758 D4 1.13701 0.00003 -0.00445 0.00153 -0.00292 1.13410 D5 -3.10351 -0.00001 -0.00536 0.00387 -0.00149 -3.10499 D6 -0.97380 0.00003 -0.00361 0.00089 -0.00272 -0.97652 D7 -0.97380 0.00003 -0.00361 0.00089 -0.00272 -0.97652 D8 1.06887 -0.00002 -0.00452 0.00323 -0.00129 1.06758 D9 -3.08461 0.00002 -0.00276 0.00024 -0.00252 -3.08713 D10 0.14317 -0.00004 -0.03103 -0.00786 -0.03889 0.10428 D11 -3.00770 -0.00034 -0.04018 -0.00625 -0.04644 -3.05414 D12 2.20830 0.00012 -0.03201 -0.00584 -0.03785 2.17045 D13 -0.94257 -0.00018 -0.04116 -0.00422 -0.04540 -0.98797 D14 -1.97290 0.00006 -0.03288 -0.00505 -0.03792 -2.01083 D15 1.15941 -0.00024 -0.04203 -0.00343 -0.04547 1.11394 D16 -1.97290 0.00006 -0.03288 -0.00505 -0.03792 -2.01083 D17 1.15941 -0.00024 -0.04203 -0.00343 -0.04547 1.11394 D18 2.20830 0.00012 -0.03201 -0.00584 -0.03785 2.17045 D19 -0.94257 -0.00018 -0.04116 -0.00422 -0.04540 -0.98797 D20 0.14317 -0.00004 -0.03103 -0.00786 -0.03889 0.10428 D21 -3.00770 -0.00034 -0.04018 -0.00625 -0.04644 -3.05414 D22 3.13380 -0.00038 -0.00367 -0.00335 -0.00701 3.12679 D23 -0.01182 -0.00027 -0.00578 0.00058 -0.00519 -0.01701 D24 0.00183 -0.00007 0.00588 -0.00503 0.00085 0.00268 D25 3.13939 0.00004 0.00377 -0.00109 0.00267 -3.14112 D26 3.13380 -0.00038 -0.00367 -0.00335 -0.00701 3.12679 D27 -0.01182 -0.00027 -0.00578 0.00058 -0.00519 -0.01701 D28 0.00183 -0.00007 0.00588 -0.00503 0.00085 0.00268 D29 3.13939 0.00004 0.00377 -0.00109 0.00267 -3.14112 Item Value Threshold Converged? Maximum Force 0.001665 0.000450 NO RMS Force 0.000448 0.000300 NO Maximum Displacement 0.101147 0.001800 NO RMS Displacement 0.031947 0.001200 NO Predicted change in Energy=-5.077341D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520132 -0.575922 -0.332079 2 1 0 1.141414 -0.490293 0.551680 3 1 0 1.164695 -0.464914 -1.200255 4 6 0 -0.520221 0.575945 -0.331900 5 1 0 -1.165015 0.464997 -1.199911 6 1 0 -1.141267 0.490255 0.552019 7 6 0 -0.153319 -1.925738 -0.370294 8 6 0 -0.095847 -2.820640 0.593057 9 1 0 -0.726592 -2.133754 -1.258021 10 1 0 -0.605038 -3.762849 0.522039 11 1 0 0.465380 -2.648404 1.493130 12 6 0 0.153220 1.925764 -0.370201 13 6 0 0.096006 2.820599 0.593227 14 1 0 0.726255 2.133841 -1.258067 15 1 0 0.605177 3.762813 0.522139 16 1 0 -0.464980 2.648300 1.493438 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083677 0.000000 3 H 1.086974 1.752273 0.000000 4 C 1.552139 2.163010 2.162491 0.000000 5 H 2.162491 3.049634 2.508442 1.086974 0.000000 6 H 2.163010 2.484373 3.049634 1.083677 1.752273 7 C 1.508973 2.141699 2.135417 2.528737 2.725327 8 C 2.504808 2.638759 3.217822 3.545763 3.892720 9 H 2.199665 3.076594 2.522960 2.871021 2.636114 10 H 3.485976 3.709528 4.120027 4.422843 4.599279 11 H 2.762167 2.449652 3.537088 3.833872 4.427632 12 C 2.528737 2.768343 2.725327 1.508973 2.135417 13 C 3.545763 3.472263 3.892720 2.504808 3.217822 14 H 2.871021 3.214595 2.636114 2.199665 2.522960 15 H 4.422843 4.286879 4.599279 3.485976 4.120027 16 H 3.833872 3.649408 4.427631 2.762167 3.537088 6 7 8 9 10 6 H 0.000000 7 C 2.768343 0.000000 8 C 3.472263 1.316129 0.000000 9 H 3.214595 1.077020 2.072714 0.000000 10 H 4.286879 2.091718 1.073348 2.416059 0.000000 11 H 3.649408 2.092219 1.074603 3.042120 1.825047 12 C 2.141699 3.863682 4.849562 4.247585 5.807871 13 C 2.638759 4.849562 5.644500 5.352513 6.621051 14 H 3.076594 4.247585 5.352513 4.508119 6.301752 15 H 3.709528 5.807871 6.621051 6.301752 7.622349 16 H 2.449652 4.948985 5.554840 5.523315 6.485836 11 12 13 14 15 11 H 0.000000 12 C 4.948985 0.000000 13 C 5.554840 1.316129 0.000000 14 H 5.523315 1.077020 2.072714 0.000000 15 H 6.485836 2.091718 1.073348 2.416059 0.000000 16 H 5.377792 2.092219 1.074603 3.042120 1.825047 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 -0.558275 0.308274 -0.539085 2 1 0 -0.451958 -0.575566 -1.157048 3 1 0 -0.425870 1.176367 -1.179706 4 6 0 0.558275 0.308274 0.539085 5 1 0 0.425870 1.176367 1.179705 6 1 0 0.451958 -0.575566 1.157048 7 6 0 -1.929790 0.346531 0.088995 8 6 0 -2.822250 -0.616859 0.001856 9 1 0 -2.156825 1.234328 0.654896 10 1 0 -3.780909 -0.545805 0.479348 11 1 0 -2.631375 -1.517000 -0.553196 12 6 0 1.929790 0.346531 -0.088995 13 6 0 2.822250 -0.616859 -0.001856 14 1 0 2.156825 1.234328 -0.654896 15 1 0 3.780909 -0.545805 -0.479348 16 1 0 2.631375 -1.517000 0.553197 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4275307 1.4213677 1.3770107 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 213.2847103965 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:\Computational\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000628 0.000000 Ang= 0.07 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) = -231.692602101 A.U. after 10 cycles NFock= 10 Conv=0.97D-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 0.000166496 -0.000079268 -0.000002466 2 1 -0.000039064 -0.000027776 -0.000005082 3 1 -0.000057824 -0.000034597 0.000018365 4 6 -0.000166495 0.000079267 -0.000002414 5 1 0.000057829 0.000034596 0.000018351 6 1 0.000039062 0.000027776 -0.000005090 7 6 0.000100780 -0.000003587 -0.000035566 8 6 -0.000031100 0.000125504 0.000017382 9 1 -0.000028013 0.000042051 -0.000007096 10 1 0.000018991 -0.000035703 0.000018141 11 1 -0.000005574 -0.000041847 -0.000003696 12 6 -0.000100791 0.000003591 -0.000035539 13 6 0.000031105 -0.000125506 0.000017363 14 1 0.000028012 -0.000042051 -0.000007107 15 1 -0.000018986 0.000035701 0.000018148 16 1 0.000005572 0.000041848 -0.000003695 ------------------------------------------------------------------- Cartesian Forces: Max 0.000166496 RMS 0.000056284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000124560 RMS 0.000032673 Search for a local minimum. Step number 16 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 14 15 16 DE= -5.04D-05 DEPred=-5.08D-05 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.47D-01 DXNew= 3.3941D+00 4.4157D-01 Trust test= 9.93D-01 RLast= 1.47D-01 DXMaxT set to 2.02D+00 ITU= 1 0 1 1 1 1 -1 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00212 0.00237 0.00246 0.01260 0.01899 Eigenvalues --- 0.02681 0.02681 0.02851 0.03914 0.04084 Eigenvalues --- 0.04886 0.05367 0.05554 0.08879 0.08970 Eigenvalues --- 0.12627 0.12682 0.13432 0.14211 0.15999 Eigenvalues --- 0.16000 0.16000 0.16337 0.20421 0.21954 Eigenvalues --- 0.22000 0.24195 0.27383 0.28519 0.34403 Eigenvalues --- 0.36795 0.37160 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37285 0.37316 0.37731 Eigenvalues --- 0.53930 0.64566 En-DIIS/RFO-DIIS IScMMF= 0 using points: 16 15 14 RFO step: Lambda=-1.74683714D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.96217 0.02259 0.01524 Iteration 1 RMS(Cart)= 0.00103731 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000066 RMS(Int)= 0.00000016 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04785 -0.00003 0.00001 -0.00012 -0.00011 2.04775 R2 2.05408 -0.00005 0.00004 -0.00021 -0.00017 2.05391 R3 2.93312 0.00012 0.00000 0.00048 0.00048 2.93360 R4 2.85155 -0.00010 -0.00005 -0.00030 -0.00035 2.85119 R5 2.05408 -0.00005 0.00004 -0.00021 -0.00017 2.05391 R6 2.04785 -0.00003 0.00001 -0.00012 -0.00011 2.04775 R7 2.85155 -0.00010 -0.00005 -0.00030 -0.00035 2.85119 R8 2.48712 -0.00001 -0.00001 0.00000 -0.00002 2.48711 R9 2.03527 0.00001 0.00002 -0.00001 0.00001 2.03529 R10 2.02833 0.00002 0.00000 0.00006 0.00006 2.02840 R11 2.03070 -0.00001 -0.00001 -0.00004 -0.00005 2.03066 R12 2.48712 -0.00001 -0.00001 0.00000 -0.00002 2.48711 R13 2.03527 0.00001 0.00002 -0.00001 0.00001 2.03529 R14 2.02833 0.00002 0.00000 0.00006 0.00006 2.02840 R15 2.03070 -0.00001 -0.00001 -0.00004 -0.00005 2.03066 A1 1.87898 0.00002 -0.00006 0.00041 0.00035 1.87933 A2 1.90238 0.00002 0.00002 0.00003 0.00006 1.90243 A3 1.92538 -0.00001 0.00004 -0.00017 -0.00014 1.92525 A4 1.89839 0.00002 -0.00004 0.00012 0.00008 1.89847 A5 1.91323 -0.00001 -0.00003 -0.00010 -0.00013 1.91310 A6 1.94411 -0.00003 0.00008 -0.00028 -0.00020 1.94391 A7 1.89839 0.00002 -0.00004 0.00012 0.00008 1.89847 A8 1.90238 0.00002 0.00002 0.00003 0.00006 1.90243 A9 1.94411 -0.00003 0.00008 -0.00028 -0.00020 1.94391 A10 1.87898 0.00002 -0.00006 0.00041 0.00035 1.87933 A11 1.91323 -0.00001 -0.00003 -0.00010 -0.00013 1.91310 A12 1.92538 -0.00001 0.00004 -0.00017 -0.00014 1.92525 A13 2.17755 -0.00003 0.00005 -0.00016 -0.00011 2.17744 A14 2.01661 -0.00002 -0.00003 -0.00005 -0.00008 2.01653 A15 2.08890 0.00005 -0.00002 0.00019 0.00017 2.08907 A16 2.12672 0.00002 0.00000 0.00011 0.00011 2.12683 A17 2.12575 0.00003 -0.00003 0.00020 0.00017 2.12592 A18 2.03071 -0.00005 0.00003 -0.00031 -0.00028 2.03043 A19 2.17755 -0.00003 0.00005 -0.00016 -0.00011 2.17744 A20 2.01661 -0.00002 -0.00003 -0.00005 -0.00008 2.01653 A21 2.08890 0.00005 -0.00002 0.00019 0.00017 2.08907 A22 2.12672 0.00002 0.00000 0.00011 0.00011 2.12683 A23 2.12575 0.00003 -0.00003 0.00020 0.00017 2.12592 A24 2.03071 -0.00005 0.00003 -0.00031 -0.00028 2.03043 D1 -3.10499 0.00000 -0.00014 -0.00032 -0.00045 -3.10545 D2 -1.06090 0.00004 -0.00022 0.00027 0.00004 -1.06086 D3 1.06758 0.00002 -0.00011 -0.00010 -0.00022 1.06736 D4 1.13410 -0.00004 -0.00005 -0.00090 -0.00095 1.13315 D5 -3.10499 0.00000 -0.00014 -0.00032 -0.00045 -3.10545 D6 -0.97652 -0.00002 -0.00003 -0.00069 -0.00072 -0.97723 D7 -0.97652 -0.00002 -0.00003 -0.00069 -0.00072 -0.97723 D8 1.06758 0.00002 -0.00011 -0.00010 -0.00022 1.06736 D9 -3.08713 0.00000 0.00000 -0.00048 -0.00048 -3.08761 D10 0.10428 0.00001 0.00035 0.00115 0.00149 0.10577 D11 -3.05414 -0.00002 0.00030 -0.00032 -0.00002 -3.05416 D12 2.17045 0.00002 0.00027 0.00149 0.00177 2.17222 D13 -0.98797 -0.00001 0.00023 0.00003 0.00025 -0.98772 D14 -2.01083 0.00001 0.00024 0.00141 0.00165 -2.00917 D15 1.11394 -0.00001 0.00020 -0.00006 0.00014 1.11408 D16 -2.01083 0.00001 0.00024 0.00141 0.00165 -2.00917 D17 1.11394 -0.00001 0.00020 -0.00006 0.00014 1.11408 D18 2.17045 0.00002 0.00027 0.00149 0.00177 2.17222 D19 -0.98797 -0.00001 0.00023 0.00003 0.00025 -0.98772 D20 0.10428 0.00001 0.00035 0.00115 0.00149 0.10577 D21 -3.05414 -0.00002 0.00030 -0.00032 -0.00002 -3.05416 D22 3.12679 0.00001 0.00013 -0.00041 -0.00028 3.12651 D23 -0.01701 -0.00002 -0.00001 -0.00121 -0.00122 -0.01823 D24 0.00268 0.00003 0.00018 0.00111 0.00129 0.00397 D25 -3.14112 0.00000 0.00004 0.00032 0.00035 -3.14077 D26 3.12679 0.00001 0.00013 -0.00041 -0.00028 3.12651 D27 -0.01701 -0.00002 -0.00001 -0.00121 -0.00122 -0.01823 D28 0.00268 0.00003 0.00018 0.00111 0.00129 0.00397 D29 -3.14112 0.00000 0.00004 0.00032 0.00035 -3.14077 Item Value Threshold Converged? Maximum Force 0.000125 0.000450 YES RMS Force 0.000033 0.000300 YES Maximum Displacement 0.002819 0.001800 NO RMS Displacement 0.001037 0.001200 YES Predicted change in Energy=-3.006635D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520453 -0.575804 -0.332700 2 1 0 1.141685 -0.489987 0.551008 3 1 0 1.164654 -0.464888 -1.201042 4 6 0 -0.520542 0.575827 -0.332521 5 1 0 -1.164975 0.464972 -1.200698 6 1 0 -1.141538 0.489949 0.551347 7 6 0 -0.152641 -1.925600 -0.370576 8 6 0 -0.096182 -2.819532 0.593723 9 1 0 -0.725905 -2.133849 -1.258263 10 1 0 -0.605266 -3.761875 0.523211 11 1 0 0.464718 -2.646912 1.493895 12 6 0 0.152542 1.925625 -0.370483 13 6 0 0.096341 2.819491 0.593893 14 1 0 0.725568 2.133937 -1.258308 15 1 0 0.605405 3.761838 0.523311 16 1 0 -0.464319 2.646808 1.494203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083621 0.000000 3 H 1.086883 1.752380 0.000000 4 C 1.552394 2.163235 2.162707 0.000000 5 H 2.162707 3.049771 2.508348 1.086883 0.000000 6 H 2.163235 2.484629 3.049771 1.083621 1.752380 7 C 1.508787 2.141397 2.135092 2.528623 2.725574 8 C 2.504559 2.638355 3.217956 3.544922 3.892330 9 H 2.199449 3.076302 2.522482 2.870804 2.636279 10 H 3.485810 3.709158 4.120168 4.422116 4.599062 11 H 2.762073 2.449417 3.537488 3.833090 4.427251 12 C 2.528623 2.768164 2.725574 1.508787 2.135092 13 C 3.544922 3.470912 3.892330 2.504559 3.217956 14 H 2.870804 3.214305 2.636279 2.199450 2.522482 15 H 4.422116 4.285602 4.599061 3.485810 4.120168 16 H 3.833090 3.648062 4.427251 2.762073 3.537488 6 7 8 9 10 6 H 0.000000 7 C 2.768164 0.000000 8 C 3.470912 1.316121 0.000000 9 H 3.214305 1.077027 2.072815 0.000000 10 H 4.285602 2.091801 1.073381 2.416334 0.000000 11 H 3.648062 2.092289 1.074577 3.042234 1.824893 12 C 2.141397 3.863298 4.848513 4.247253 5.806946 13 C 2.638355 4.848513 5.642309 5.351836 6.619035 14 H 3.076302 4.247253 5.351836 4.507856 6.301232 15 H 3.709158 5.806946 6.619035 6.301232 7.620497 16 H 2.449417 4.947874 5.552231 5.522606 6.483356 11 12 13 14 15 11 H 0.000000 12 C 4.947874 0.000000 13 C 5.552231 1.316121 0.000000 14 H 5.522606 1.077027 2.072815 0.000000 15 H 6.483356 2.091801 1.073381 2.416334 0.000000 16 H 5.374624 2.092289 1.074577 3.042234 1.824893 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 -0.558147 0.308843 -0.539401 2 1 0 -0.451646 -0.574945 -1.157308 3 1 0 -0.425848 1.177102 -1.179663 4 6 0 0.558147 0.308843 0.539401 5 1 0 0.425848 1.177102 1.179663 6 1 0 0.451646 -0.574945 1.157308 7 6 0 -1.929628 0.346761 0.088326 8 6 0 -2.821153 -0.617576 0.002234 9 1 0 -2.156896 1.234518 0.654210 10 1 0 -3.779942 -0.547029 0.479616 11 1 0 -2.629907 -1.517817 -0.552481 12 6 0 1.929628 0.346761 -0.088326 13 6 0 2.821153 -0.617576 -0.002234 14 1 0 2.156896 1.234518 -0.654210 15 1 0 3.779942 -0.547029 -0.479616 16 1 0 2.629907 -1.517817 0.552481 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4129870 1.4221421 1.3775845 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 213.2991460383 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:\Computational\react_anti3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000011 0.000000 Ang= 0.00 deg. 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) = -231.692602345 A.U. after 8 cycles NFock= 8 Conv=0.27D-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 0.000060899 -0.000007349 -0.000005359 2 1 -0.000006256 0.000011885 0.000005875 3 1 -0.000005060 0.000014492 -0.000006350 4 6 -0.000060900 0.000007350 -0.000005343 5 1 0.000005058 -0.000014492 -0.000006353 6 1 0.000006258 -0.000011885 0.000005873 7 6 -0.000061615 -0.000012155 0.000030408 8 6 0.000016154 0.000001704 -0.000032820 9 1 0.000009639 -0.000002612 -0.000013604 10 1 -0.000000956 -0.000001602 0.000010627 11 1 -0.000001232 -0.000003083 0.000011222 12 6 0.000061625 0.000012151 0.000030394 13 6 -0.000016163 -0.000001701 -0.000032816 14 1 -0.000009643 0.000002613 -0.000013602 15 1 0.000000958 0.000001602 0.000010627 16 1 0.000001236 0.000003082 0.000011222 ------------------------------------------------------------------- Cartesian Forces: Max 0.000061625 RMS 0.000021438 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000032689 RMS 0.000009608 Search for a local minimum. Step number 17 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 14 15 16 17 DE= -2.44D-07 DEPred=-3.01D-07 R= 8.12D-01 Trust test= 8.12D-01 RLast= 5.20D-03 DXMaxT set to 2.02D+00 ITU= 0 1 0 1 1 1 1 -1 1 0 1 0 1 1 1 1 0 Eigenvalues --- 0.00212 0.00237 0.00246 0.01260 0.02342 Eigenvalues --- 0.02681 0.02681 0.02857 0.03945 0.04086 Eigenvalues --- 0.04834 0.05295 0.05367 0.08967 0.09162 Eigenvalues --- 0.12614 0.12625 0.12902 0.14165 0.15998 Eigenvalues --- 0.16000 0.16000 0.16352 0.20295 0.21955 Eigenvalues --- 0.22000 0.24762 0.26879 0.28519 0.35635 Eigenvalues --- 0.36787 0.37089 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37245 0.37338 0.37726 Eigenvalues --- 0.53930 0.64562 En-DIIS/RFO-DIIS IScMMF= 0 using points: 17 16 15 14 RFO step: Lambda=-1.67347581D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.87441 0.15325 -0.01382 -0.01385 Iteration 1 RMS(Cart)= 0.00008198 RMS(Int)= 0.00000019 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000019 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04775 0.00000 -0.00001 0.00001 0.00001 2.04775 R2 2.05391 0.00000 -0.00001 0.00001 0.00000 2.05391 R3 2.93360 0.00001 -0.00005 0.00010 0.00005 2.93365 R4 2.85119 0.00003 0.00005 0.00005 0.00010 2.85129 R5 2.05391 0.00000 -0.00001 0.00001 0.00000 2.05391 R6 2.04775 0.00000 -0.00001 0.00001 0.00001 2.04775 R7 2.85119 0.00003 0.00005 0.00005 0.00010 2.85129 R8 2.48711 -0.00001 0.00000 -0.00001 -0.00001 2.48710 R9 2.03529 0.00001 -0.00002 0.00004 0.00002 2.03531 R10 2.02840 0.00000 -0.00001 0.00001 0.00001 2.02840 R11 2.03066 0.00001 0.00001 0.00001 0.00002 2.03068 R12 2.48711 -0.00001 0.00000 -0.00001 -0.00001 2.48710 R13 2.03529 0.00001 -0.00002 0.00004 0.00002 2.03531 R14 2.02840 0.00000 -0.00001 0.00001 0.00001 2.02840 R15 2.03066 0.00001 0.00001 0.00001 0.00002 2.03068 A1 1.87933 0.00000 0.00000 0.00012 0.00012 1.87945 A2 1.90243 0.00000 -0.00002 -0.00005 -0.00007 1.90236 A3 1.92525 0.00001 -0.00001 0.00008 0.00007 1.92532 A4 1.89847 -0.00001 0.00003 -0.00011 -0.00008 1.89839 A5 1.91310 0.00001 0.00005 0.00003 0.00008 1.91317 A6 1.94391 -0.00002 -0.00006 -0.00006 -0.00011 1.94380 A7 1.89847 -0.00001 0.00003 -0.00011 -0.00008 1.89839 A8 1.90243 0.00000 -0.00002 -0.00005 -0.00007 1.90236 A9 1.94391 -0.00002 -0.00006 -0.00006 -0.00011 1.94380 A10 1.87933 0.00000 0.00000 0.00012 0.00012 1.87945 A11 1.91310 0.00001 0.00005 0.00003 0.00008 1.91317 A12 1.92525 0.00001 -0.00001 0.00008 0.00007 1.92532 A13 2.17744 0.00000 -0.00001 0.00001 -0.00001 2.17743 A14 2.01653 0.00000 0.00005 -0.00010 -0.00005 2.01648 A15 2.08907 0.00001 -0.00002 0.00009 0.00007 2.08914 A16 2.12683 0.00001 -0.00002 0.00008 0.00007 2.12690 A17 2.12592 0.00000 0.00001 0.00002 0.00003 2.12595 A18 2.03043 -0.00001 0.00001 -0.00011 -0.00010 2.03033 A19 2.17744 0.00000 -0.00001 0.00001 -0.00001 2.17743 A20 2.01653 0.00000 0.00005 -0.00010 -0.00005 2.01648 A21 2.08907 0.00001 -0.00002 0.00009 0.00007 2.08914 A22 2.12683 0.00001 -0.00002 0.00008 0.00007 2.12690 A23 2.12592 0.00000 0.00001 0.00002 0.00003 2.12595 A24 2.03043 -0.00001 0.00001 -0.00011 -0.00010 2.03033 D1 -3.10545 0.00000 0.00019 -0.00020 -0.00001 -3.10546 D2 -1.06086 0.00000 0.00020 -0.00014 0.00005 -1.06080 D3 1.06736 0.00000 0.00014 -0.00012 0.00002 1.06738 D4 1.13315 0.00000 0.00019 -0.00026 -0.00007 1.13308 D5 -3.10545 0.00000 0.00019 -0.00020 -0.00001 -3.10546 D6 -0.97723 0.00000 0.00013 -0.00018 -0.00004 -0.97727 D7 -0.97723 0.00000 0.00013 -0.00018 -0.00004 -0.97727 D8 1.06736 0.00000 0.00014 -0.00012 0.00002 1.06738 D9 -3.08761 0.00000 0.00008 -0.00010 -0.00002 -3.08763 D10 0.10577 -0.00002 -0.00024 -0.00009 -0.00033 0.10545 D11 -3.05416 0.00000 0.00004 0.00002 0.00007 -3.05410 D12 2.17222 0.00000 -0.00021 0.00013 -0.00009 2.17213 D13 -0.98772 0.00002 0.00007 0.00024 0.00030 -0.98741 D14 -2.00917 -0.00001 -0.00017 -0.00003 -0.00021 -2.00938 D15 1.11408 0.00000 0.00011 0.00008 0.00019 1.11426 D16 -2.00917 -0.00001 -0.00017 -0.00003 -0.00021 -2.00938 D17 1.11408 0.00000 0.00011 0.00008 0.00019 1.11426 D18 2.17222 0.00000 -0.00021 0.00013 -0.00009 2.17213 D19 -0.98772 0.00002 0.00007 0.00024 0.00030 -0.98741 D20 0.10577 -0.00002 -0.00024 -0.00009 -0.00033 0.10545 D21 -3.05416 0.00000 0.00004 0.00002 0.00007 -3.05410 D22 3.12651 0.00000 -0.00004 0.00014 0.00011 3.12661 D23 -0.01823 0.00001 0.00020 0.00010 0.00030 -0.01792 D24 0.00397 -0.00001 -0.00033 0.00003 -0.00030 0.00367 D25 -3.14077 0.00000 -0.00009 -0.00001 -0.00010 -3.14087 D26 3.12651 0.00000 -0.00004 0.00014 0.00011 3.12661 D27 -0.01823 0.00001 0.00020 0.00010 0.00030 -0.01792 D28 0.00397 -0.00001 -0.00033 0.00003 -0.00030 0.00367 D29 -3.14077 0.00000 -0.00009 -0.00001 -0.00010 -3.14087 Item Value Threshold Converged? Maximum Force 0.000033 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.000213 0.001800 YES RMS Displacement 0.000082 0.001200 YES Predicted change in Energy=-2.822923D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0836 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0869 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5524 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5088 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0869 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5088 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3161 -DE/DX = 0.0 ! ! R9 R(7,9) 1.077 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0734 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3161 -DE/DX = 0.0 ! ! R13 R(12,14) 1.077 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0734 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.6777 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.0014 -DE/DX = 0.0 ! ! A3 A(2,1,7) 110.3086 -DE/DX = 0.0 ! ! A4 A(3,1,4) 108.7743 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.6124 -DE/DX = 0.0 ! ! A6 A(4,1,7) 111.3779 -DE/DX = 0.0 ! ! A7 A(1,4,5) 108.7743 -DE/DX = 0.0 ! ! A8 A(1,4,6) 109.0014 -DE/DX = 0.0 ! ! A9 A(1,4,12) 111.3779 -DE/DX = 0.0 ! ! A10 A(5,4,6) 107.6777 -DE/DX = 0.0 ! ! A11 A(5,4,12) 109.6124 -DE/DX = 0.0 ! ! A12 A(6,4,12) 110.3086 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.7581 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5388 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.6948 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8584 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8063 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.3351 -DE/DX = 0.0 ! ! A19 A(4,12,13) 124.7581 -DE/DX = 0.0 ! ! A20 A(4,12,14) 115.5388 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.6948 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8584 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8063 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3351 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -177.9291 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -60.7826 -DE/DX = 0.0 ! ! D3 D(2,1,4,12) 61.1552 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) 64.9245 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -177.9291 -DE/DX = 0.0 ! ! D6 D(3,1,4,12) -55.9912 -DE/DX = 0.0 ! ! D7 D(7,1,4,5) -55.9912 -DE/DX = 0.0 ! ! D8 D(7,1,4,6) 61.1552 -DE/DX = 0.0 ! ! D9 D(7,1,4,12) -176.907 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 6.0604 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -174.9905 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 124.459 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -56.5919 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -115.1172 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 63.8318 -DE/DX = 0.0 ! ! D16 D(1,4,12,13) -115.1172 -DE/DX = 0.0 ! ! D17 D(1,4,12,14) 63.8318 -DE/DX = 0.0 ! ! D18 D(5,4,12,13) 124.459 -DE/DX = 0.0 ! ! D19 D(5,4,12,14) -56.5919 -DE/DX = 0.0 ! ! D20 D(6,4,12,13) 6.0604 -DE/DX = 0.0 ! ! D21 D(6,4,12,14) -174.9905 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.1357 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -1.0444 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) 0.2273 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) -179.9528 -DE/DX = 0.0 ! ! D26 D(4,12,13,15) 179.1357 -DE/DX = 0.0 ! ! D27 D(4,12,13,16) -1.0444 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.2273 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) -179.9528 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.520453 -0.575804 -0.332700 2 1 0 1.141685 -0.489987 0.551008 3 1 0 1.164654 -0.464888 -1.201042 4 6 0 -0.520542 0.575827 -0.332521 5 1 0 -1.164975 0.464972 -1.200698 6 1 0 -1.141538 0.489949 0.551347 7 6 0 -0.152641 -1.925600 -0.370576 8 6 0 -0.096182 -2.819532 0.593723 9 1 0 -0.725905 -2.133849 -1.258263 10 1 0 -0.605266 -3.761875 0.523211 11 1 0 0.464718 -2.646912 1.493895 12 6 0 0.152542 1.925625 -0.370483 13 6 0 0.096341 2.819491 0.593893 14 1 0 0.725568 2.133937 -1.258308 15 1 0 0.605405 3.761838 0.523311 16 1 0 -0.464319 2.646808 1.494203 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083621 0.000000 3 H 1.086883 1.752380 0.000000 4 C 1.552394 2.163235 2.162707 0.000000 5 H 2.162707 3.049771 2.508348 1.086883 0.000000 6 H 2.163235 2.484629 3.049771 1.083621 1.752380 7 C 1.508787 2.141397 2.135092 2.528623 2.725574 8 C 2.504559 2.638355 3.217956 3.544922 3.892330 9 H 2.199449 3.076302 2.522482 2.870804 2.636279 10 H 3.485810 3.709158 4.120168 4.422116 4.599062 11 H 2.762073 2.449417 3.537488 3.833090 4.427251 12 C 2.528623 2.768164 2.725574 1.508787 2.135092 13 C 3.544922 3.470912 3.892330 2.504559 3.217956 14 H 2.870804 3.214305 2.636279 2.199450 2.522482 15 H 4.422116 4.285602 4.599061 3.485810 4.120168 16 H 3.833090 3.648062 4.427251 2.762073 3.537488 6 7 8 9 10 6 H 0.000000 7 C 2.768164 0.000000 8 C 3.470912 1.316121 0.000000 9 H 3.214305 1.077027 2.072815 0.000000 10 H 4.285602 2.091801 1.073381 2.416334 0.000000 11 H 3.648062 2.092289 1.074577 3.042234 1.824893 12 C 2.141397 3.863298 4.848513 4.247253 5.806946 13 C 2.638355 4.848513 5.642309 5.351836 6.619035 14 H 3.076302 4.247253 5.351836 4.507856 6.301232 15 H 3.709158 5.806946 6.619035 6.301232 7.620497 16 H 2.449417 4.947874 5.552231 5.522606 6.483356 11 12 13 14 15 11 H 0.000000 12 C 4.947874 0.000000 13 C 5.552231 1.316121 0.000000 14 H 5.522606 1.077027 2.072815 0.000000 15 H 6.483356 2.091801 1.073381 2.416334 0.000000 16 H 5.374624 2.092289 1.074577 3.042234 1.824893 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 -0.558147 0.308843 -0.539401 2 1 0 -0.451646 -0.574945 -1.157308 3 1 0 -0.425848 1.177102 -1.179663 4 6 0 0.558147 0.308843 0.539401 5 1 0 0.425848 1.177102 1.179663 6 1 0 0.451646 -0.574945 1.157308 7 6 0 -1.929628 0.346761 0.088326 8 6 0 -2.821153 -0.617576 0.002234 9 1 0 -2.156896 1.234518 0.654210 10 1 0 -3.779942 -0.547029 0.479616 11 1 0 -2.629907 -1.517817 -0.552481 12 6 0 1.929628 0.346761 -0.088326 13 6 0 2.821153 -0.617576 -0.002234 14 1 0 2.156896 1.234518 -0.654210 15 1 0 3.779942 -0.547029 -0.479616 16 1 0 2.629907 -1.517817 0.552481 --------------------------------------------------------------------- Rotational constants (GHZ): 12.4129870 1.4221421 1.3775845 ********************************************************************** 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 -- -11.17262 -11.17239 -11.16818 -11.16797 -11.15763 Alpha occ. eigenvalues -- -11.15762 -1.09902 -1.05386 -0.97652 -0.86593 Alpha occ. eigenvalues -- -0.75996 -0.75535 -0.66086 -0.63386 -0.60300 Alpha occ. eigenvalues -- -0.59556 -0.54875 -0.51610 -0.50737 -0.48283 Alpha occ. eigenvalues -- -0.46334 -0.37325 -0.35180 Alpha virt. eigenvalues -- 0.18367 0.19670 0.27887 0.29810 0.30482 Alpha virt. eigenvalues -- 0.30702 0.33670 0.35885 0.36286 0.36852 Alpha virt. eigenvalues -- 0.38330 0.39351 0.43979 0.51376 0.52702 Alpha virt. eigenvalues -- 0.60496 0.60504 0.86230 0.89315 0.93989 Alpha virt. eigenvalues -- 0.94997 0.97508 0.99924 1.01458 1.02002 Alpha virt. eigenvalues -- 1.08622 1.10574 1.12084 1.12151 1.12705 Alpha virt. eigenvalues -- 1.16557 1.19382 1.28794 1.31664 1.34270 Alpha virt. eigenvalues -- 1.36629 1.38630 1.39102 1.41124 1.41349 Alpha virt. eigenvalues -- 1.45483 1.47140 1.62024 1.64198 1.73403 Alpha virt. eigenvalues -- 1.73436 1.79838 1.99835 2.14844 2.23391 Alpha virt. eigenvalues -- 2.53133 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.464867 0.389218 0.385498 0.233698 -0.050084 -0.042659 2 H 0.389218 0.488046 -0.022523 -0.042659 0.003074 -0.001121 3 H 0.385498 -0.022523 0.512186 -0.050084 -0.000966 0.003074 4 C 0.233698 -0.042659 -0.050084 5.464867 0.385498 0.389218 5 H -0.050084 0.003074 -0.000966 0.385498 0.512186 -0.022523 6 H -0.042659 -0.001121 0.003074 0.389218 -0.022523 0.488046 7 C 0.272563 -0.047386 -0.048117 -0.081846 0.000340 0.000413 8 C -0.079774 0.001734 0.000967 0.000819 0.000192 0.000843 9 H -0.040297 0.002135 -0.000490 -0.000069 0.001576 0.000191 10 H 0.002631 0.000057 -0.000062 -0.000068 0.000000 -0.000009 11 H -0.001868 0.002200 0.000057 0.000055 0.000004 0.000054 12 C -0.081846 0.000413 0.000340 0.272563 -0.048117 -0.047386 13 C 0.000819 0.000843 0.000192 -0.079774 0.000967 0.001734 14 H -0.000069 0.000191 0.001576 -0.040297 -0.000490 0.002135 15 H -0.000068 -0.000009 0.000000 0.002631 -0.000062 0.000057 16 H 0.000055 0.000054 0.000004 -0.001868 0.000057 0.002200 7 8 9 10 11 12 1 C 0.272563 -0.079774 -0.040297 0.002631 -0.001868 -0.081846 2 H -0.047386 0.001734 0.002135 0.000057 0.002200 0.000413 3 H -0.048117 0.000967 -0.000490 -0.000062 0.000057 0.000340 4 C -0.081846 0.000819 -0.000069 -0.000068 0.000055 0.272563 5 H 0.000340 0.000192 0.001576 0.000000 0.000004 -0.048117 6 H 0.000413 0.000843 0.000191 -0.000009 0.000054 -0.047386 7 C 5.269510 0.545284 0.397890 -0.051331 -0.054736 0.004569 8 C 0.545284 5.194380 -0.040755 0.396085 0.399770 -0.000035 9 H 0.397890 -0.040755 0.460079 -0.002133 0.002314 -0.000063 10 H -0.051331 0.396085 -0.002133 0.466456 -0.021608 0.000001 11 H -0.054736 0.399770 0.002314 -0.021608 0.468193 -0.000002 12 C 0.004569 -0.000035 -0.000063 0.000001 -0.000002 5.269510 13 C -0.000035 0.000000 0.000000 0.000000 0.000000 0.545284 14 H -0.000063 0.000000 0.000002 0.000000 0.000000 0.397890 15 H 0.000001 0.000000 0.000000 0.000000 0.000000 -0.051331 16 H -0.000002 0.000000 0.000000 0.000000 0.000000 -0.054736 13 14 15 16 1 C 0.000819 -0.000069 -0.000068 0.000055 2 H 0.000843 0.000191 -0.000009 0.000054 3 H 0.000192 0.001576 0.000000 0.000004 4 C -0.079774 -0.040297 0.002631 -0.001868 5 H 0.000967 -0.000490 -0.000062 0.000057 6 H 0.001734 0.002135 0.000057 0.002200 7 C -0.000035 -0.000063 0.000001 -0.000002 8 C 0.000000 0.000000 0.000000 0.000000 9 H 0.000000 0.000002 0.000000 0.000000 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.545284 0.397890 -0.051331 -0.054736 13 C 5.194380 -0.040755 0.396085 0.399770 14 H -0.040755 0.460079 -0.002133 0.002314 15 H 0.396085 -0.002133 0.466456 -0.021608 16 H 0.399770 0.002314 -0.021608 0.468193 Mulliken charges: 1 1 C -0.452683 2 H 0.225733 3 H 0.218347 4 C -0.452683 5 H 0.218347 6 H 0.225733 7 C -0.207053 8 C -0.419510 9 H 0.219619 10 H 0.209981 11 H 0.205566 12 C -0.207053 13 C -0.419510 14 H 0.219619 15 H 0.209981 16 H 0.205566 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008603 4 C -0.008603 7 C 0.012566 8 C -0.003962 12 C 0.012566 13 C -0.003962 Electronic spatial extent (au): = 894.9077 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.2021 Z= 0.0000 Tot= 0.2021 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.1939 YY= -37.1310 ZZ= -40.7043 XY= 0.0000 XZ= -1.8700 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1842 YY= 1.8787 ZZ= -1.6945 XY= 0.0000 XZ= -1.8700 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0808 ZZZ= 0.0000 XYY= 0.0000 XXY= -4.8056 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.7239 YYZ= 0.0000 XYZ= -5.0209 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -986.2422 YYYY= -120.6646 ZZZZ= -94.9137 XXXY= 0.0000 XXXZ= -41.5846 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.2350 ZZZY= 0.0000 XXYY= -185.2408 XXZZ= -198.6917 YYZZ= -33.6491 XXYZ= 0.0000 YYXZ= 1.9396 ZZXY= 0.0000 N-N= 2.132991460383D+02 E-N=-9.647791279918D+02 KE= 2.312831634265D+02 1|1| IMPERIAL COLLEGE-CHWS-262|FOpt|RHF|3-21G|C6H10|JOH13|07-Dec-2015| 0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Car d Required||0,1|C,0.5204532653,-0.5758039867,-0.3327003302|H,1.1416850 978,-0.4899874611,0.5510077687|H,1.1646538282,-0.4648880986,-1.2010419 107|C,-0.5205421927,0.575827098,-0.3325211913|H,-1.1649748521,0.464971 5301,-1.2006982405|H,-1.1415377767,0.489949177,0.551346976|C,-0.152641 3906,-1.9255995861,-0.3705755234|C,-0.0961822402,-2.8195321903,0.59372 32184|H,-0.7259045402,-2.1338490965,-1.2582627292|H,-0.6052655691,-3.7 618746407,0.5232112072|H,0.4647182231,-2.6469121931,1.4938948018|C,0.1 52542335,1.9256253291,-0.3704825403|C,0.0963409829,2.8194909322,0.5938 933672|H,0.7255681844,2.133936506,-1.2583084813|H,0.6054054751,3.76183 82728,0.5233107499|H,-0.46431884,2.646808398,1.4942028574||Version=EM6 4W-G09RevD.01|State=1-A|HF=-231.6926023|RMSD=2.686e-009|RMSF=2.144e-00 5|Dipole=-0.0000106,0.0000028,-0.0795207|Quadrupole=-1.1659779,-0.2307 942,1.3967721,1.4245853,0.000392,-0.0002469|PG=C01 [X(C6H10)]||@ GOD GAVE US TWO ENDS... ONE TO SIT ON... AND THE OTHER TO THINK WITH... YOUR SUCCESS DEPENDS UPON WHICH END YOU USE THE MOST... IT'S A CASE OF HEADS YOU WIN TAILS YOU LOSE. SOURCE UNKNOWN(IT'S JUST AS WELL.) Job cpu time: 0 days 0 hours 1 minutes 6.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 07 11:15:51 2015.