Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 4732. 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 28-Jan-2015 ****************************************** %NoSave %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Opt Anti 3.chk %rwf=Opt Anti 3.rwf Default route: MaxDisk=10GB --------------------------------- # opt rhf/3-21g geom=connectivity --------------------------------- 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=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 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=1,16=1,25=1,30=1,71=1,116=1/1,2,3; 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; ---------- Opt Anti 3 ---------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 0.63583 -1.82399 0.00179 H 1.58418 -2.3342 0.02122 C -0.4802 -2.52091 0.03134 H -1.44447 -2.04697 0.01408 H -0.47757 -3.59352 0.0713 C 0.70831 -0.31738 -0.03621 H 1.25337 0.04372 0.83199 H 1.24222 0.01134 -0.92011 C -0.70831 0.31738 -0.03621 H -1.24222 -0.01134 -0.92011 H -1.25337 -0.04372 0.83199 C -0.63583 1.82399 0.00179 H -1.58418 2.3342 0.02122 C 0.4802 2.52091 0.03134 H 1.44447 2.04697 0.01408 H 0.47757 3.59352 0.0713 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0771 estimate D2E/DX2 ! ! R2 R(1,3) 1.3161 estimate D2E/DX2 ! ! R3 R(1,6) 1.5088 estimate D2E/DX2 ! ! R4 R(3,4) 1.0746 estimate D2E/DX2 ! ! R5 R(3,5) 1.0734 estimate D2E/DX2 ! ! R6 R(6,7) 1.0869 estimate D2E/DX2 ! ! R7 R(6,8) 1.0837 estimate D2E/DX2 ! ! R8 R(6,9) 1.5523 estimate D2E/DX2 ! ! R9 R(9,10) 1.0837 estimate D2E/DX2 ! ! R10 R(9,11) 1.0869 estimate D2E/DX2 ! ! R11 R(9,12) 1.5088 estimate D2E/DX2 ! ! R12 R(12,13) 1.0771 estimate D2E/DX2 ! ! R13 R(12,14) 1.3161 estimate D2E/DX2 ! ! R14 R(14,15) 1.0746 estimate D2E/DX2 ! ! R15 R(14,16) 1.0734 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.6964 estimate D2E/DX2 ! ! A2 A(2,1,6) 115.5416 estimate D2E/DX2 ! ! A3 A(3,1,6) 124.7542 estimate D2E/DX2 ! ! A4 A(1,3,4) 121.8043 estimate D2E/DX2 ! ! A5 A(1,3,5) 121.8653 estimate D2E/DX2 ! ! A6 A(4,3,5) 116.3302 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.6168 estimate D2E/DX2 ! ! A8 A(1,6,8) 110.31 estimate D2E/DX2 ! ! A9 A(1,6,9) 111.3752 estimate D2E/DX2 ! ! A10 A(7,6,8) 107.6789 estimate D2E/DX2 ! ! A11 A(7,6,9) 108.7718 estimate D2E/DX2 ! ! A12 A(8,6,9) 108.9997 estimate D2E/DX2 ! ! A13 A(6,9,10) 108.9997 estimate D2E/DX2 ! ! A14 A(6,9,11) 108.7718 estimate D2E/DX2 ! ! A15 A(6,9,12) 111.3752 estimate D2E/DX2 ! ! A16 A(10,9,11) 107.6789 estimate D2E/DX2 ! ! A17 A(10,9,12) 110.31 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.6168 estimate D2E/DX2 ! ! A19 A(9,12,13) 115.5416 estimate D2E/DX2 ! ! A20 A(9,12,14) 124.7542 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6964 estimate D2E/DX2 ! ! A22 A(12,14,15) 121.8043 estimate D2E/DX2 ! ! A23 A(12,14,16) 121.8653 estimate D2E/DX2 ! ! A24 A(15,14,16) 116.3302 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 179.9571 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -0.2123 estimate D2E/DX2 ! ! D3 D(6,1,3,4) 1.0181 estimate D2E/DX2 ! ! D4 D(6,1,3,5) -179.1513 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -58.5567 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 59.8468 estimate D2E/DX2 ! ! D7 D(2,1,6,9) -178.9785 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 120.4218 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -121.1747 estimate D2E/DX2 ! ! D10 D(3,1,6,9) 0.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) -61.1629 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 55.9826 estimate D2E/DX2 ! ! D13 D(1,6,9,12) 176.9004 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 177.9193 estimate D2E/DX2 ! ! D15 D(7,6,9,11) -64.9352 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 55.9826 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 60.7738 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 177.9193 estimate D2E/DX2 ! ! D19 D(8,6,9,12) -61.1629 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -178.9785 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 0.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 59.8468 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -121.1747 estimate D2E/DX2 ! ! D24 D(11,9,12,13) -58.5567 estimate D2E/DX2 ! ! D25 D(11,9,12,14) 120.4218 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 1.0181 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.1513 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 179.9571 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -0.2123 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 0.635830 -1.823991 0.001789 2 1 0 1.584179 -2.334199 0.021225 3 6 0 -0.480203 -2.520913 0.031343 4 1 0 -1.444466 -2.046967 0.014077 5 1 0 -0.477569 -3.593517 0.071303 6 6 0 0.708308 -0.317383 -0.036211 7 1 0 1.253370 0.043720 0.831989 8 1 0 1.242218 0.011343 -0.920111 9 6 0 -0.708308 0.317383 -0.036211 10 1 0 -1.242218 -0.011343 -0.920111 11 1 0 -1.253370 -0.043720 0.831989 12 6 0 -0.635830 1.823991 0.001789 13 1 0 -1.584179 2.334199 0.021225 14 6 0 0.480203 2.520913 0.031343 15 1 0 1.444466 2.046967 0.014077 16 1 0 0.477569 3.593517 0.071303 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077059 0.000000 3 C 1.316094 2.072833 0.000000 4 H 2.092248 3.042243 1.074581 0.000000 5 H 2.091820 2.416442 1.073351 1.824823 0.000000 6 C 1.508829 2.199545 2.504529 2.761960 3.485816 7 H 2.135165 2.534023 3.197444 3.509739 4.099302 8 H 2.141509 2.550416 3.206918 3.511071 4.115287 9 C 2.528564 3.505664 2.848248 2.476814 3.919175 10 H 2.768151 3.777604 2.789959 2.248861 3.794675 11 H 2.725376 3.735682 2.715751 2.172211 3.712353 12 C 3.863276 4.713742 4.347791 3.954537 5.420265 13 H 4.713742 5.642024 4.979054 4.383400 6.030332 14 C 4.347791 4.979054 5.132483 4.956831 6.189117 15 H 3.954537 4.383400 4.956831 5.010611 5.959241 16 H 5.420265 6.030332 6.189117 5.959241 7.250223 6 7 8 9 10 6 C 0.000000 7 H 1.086857 0.000000 8 H 1.083698 1.752435 0.000000 9 C 1.552330 2.162601 2.163213 0.000000 10 H 2.163213 3.049729 2.484540 1.083698 0.000000 11 H 2.162601 2.508264 3.049729 1.086857 1.752435 12 C 2.528564 2.725376 2.768151 1.508829 2.141509 13 H 3.505664 3.735682 3.777604 2.199545 2.550416 14 C 2.848248 2.715751 2.789959 2.504529 3.206918 15 H 2.476814 2.172211 2.248861 2.761960 3.511071 16 H 3.919175 3.712353 3.794675 3.485816 4.115287 11 12 13 14 15 11 H 0.000000 12 C 2.135165 0.000000 13 H 2.534023 1.077059 0.000000 14 C 3.197444 1.316094 2.072833 0.000000 15 H 3.509739 2.092248 3.042243 1.074581 0.000000 16 H 4.099302 2.091820 2.416442 1.073351 1.824823 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.431181 1.882899 -0.001789 2 1 0 0.100793 2.819211 -0.021225 3 6 0 -1.746940 1.879840 -0.031343 4 1 0 -2.311671 0.965780 -0.014077 5 1 0 -2.314950 2.789703 -0.071303 6 6 0 0.431181 0.645379 0.036211 7 1 0 1.084809 0.629314 -0.831989 8 1 0 1.058152 0.650808 0.920111 9 6 0 -0.431181 -0.645379 0.036211 10 1 0 -1.058152 -0.650808 0.920111 11 1 0 -1.084809 -0.629314 -0.831989 12 6 0 0.431181 -1.882899 -0.001789 13 1 0 -0.100793 -2.819211 -0.021225 14 6 0 1.746940 -1.879840 -0.031343 15 1 0 2.311671 -0.965780 -0.014077 16 1 0 2.314950 -2.789703 -0.071303 --------------------------------------------------------------------- Rotational constants (GHZ): 10.8850494 1.7830722 1.5621086 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 219.4656835101 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.74D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state of the initial guess is 1-A. Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.685904295 A.U. after 11 cycles NFock= 11 Conv=0.56D-08 -V/T= 2.0016 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (B) (A) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17280 -11.17274 -11.16761 -11.16740 -11.15544 Alpha occ. eigenvalues -- -11.15540 -1.10483 -1.05090 -0.96463 -0.88882 Alpha occ. eigenvalues -- -0.76776 -0.72248 -0.66655 -0.63014 -0.62755 Alpha occ. eigenvalues -- -0.57658 -0.57230 -0.51489 -0.49388 -0.49196 Alpha occ. eigenvalues -- -0.45267 -0.36994 -0.35584 Alpha virt. eigenvalues -- 0.18988 0.19833 0.28391 0.28600 0.31518 Alpha virt. eigenvalues -- 0.31979 0.33975 0.34929 0.36879 0.38529 Alpha virt. eigenvalues -- 0.38744 0.39758 0.40742 0.52748 0.53953 Alpha virt. eigenvalues -- 0.59075 0.62726 0.89301 0.91537 0.92893 Alpha virt. eigenvalues -- 0.95332 0.99650 1.00121 1.06818 1.07544 Alpha virt. eigenvalues -- 1.09400 1.10110 1.11328 1.12018 1.13145 Alpha virt. eigenvalues -- 1.19784 1.25755 1.27902 1.32159 1.34139 Alpha virt. eigenvalues -- 1.36303 1.39531 1.40016 1.43259 1.46367 Alpha virt. eigenvalues -- 1.48152 1.52733 1.57457 1.62398 1.68535 Alpha virt. eigenvalues -- 1.74189 1.76053 2.01713 2.02867 2.21357 Alpha virt. eigenvalues -- 2.72821 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.240686 0.403752 0.545490 -0.053728 -0.049323 0.276169 2 H 0.403752 0.457887 -0.042472 0.002154 -0.002421 -0.040282 3 C 0.545490 -0.042472 5.220046 0.401772 0.396661 -0.076483 4 H -0.053728 0.002154 0.401772 0.466788 -0.021841 -0.003066 5 H -0.049323 -0.002421 0.396661 -0.021841 0.462273 0.002641 6 C 0.276169 -0.040282 -0.076483 -0.003066 0.002641 5.446726 7 H -0.046234 -0.000737 0.001027 0.000072 -0.000051 0.384545 8 H -0.044830 -0.000620 0.001019 0.000062 -0.000048 0.383841 9 C -0.075657 0.002488 -0.012506 -0.000490 0.000141 0.260055 10 H 0.000245 -0.000019 0.000062 -0.000051 -0.000013 -0.042709 11 H 0.000063 -0.000003 -0.000192 -0.000064 -0.000006 -0.043520 12 C 0.003836 -0.000044 0.000188 0.000135 -0.000001 -0.075657 13 H -0.000044 0.000000 0.000004 0.000005 0.000000 0.002488 14 C 0.000188 0.000004 -0.000022 -0.000005 0.000000 -0.012506 15 H 0.000135 0.000005 -0.000005 0.000000 0.000000 -0.000490 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 0.000141 7 8 9 10 11 12 1 C -0.046234 -0.044830 -0.075657 0.000245 0.000063 0.003836 2 H -0.000737 -0.000620 0.002488 -0.000019 -0.000003 -0.000044 3 C 0.001027 0.001019 -0.012506 0.000062 -0.000192 0.000188 4 H 0.000072 0.000062 -0.000490 -0.000051 -0.000064 0.000135 5 H -0.000051 -0.000048 0.000141 -0.000013 -0.000006 -0.000001 6 C 0.384545 0.383841 0.260055 -0.042709 -0.043520 -0.075657 7 H 0.505517 -0.029067 -0.043520 0.003249 -0.002801 0.000063 8 H -0.029067 0.503394 -0.042709 -0.002995 0.003249 0.000245 9 C -0.043520 -0.042709 5.446726 0.383841 0.384545 0.276169 10 H 0.003249 -0.002995 0.383841 0.503394 -0.029067 -0.044830 11 H -0.002801 0.003249 0.384545 -0.029067 0.505517 -0.046234 12 C 0.000063 0.000245 0.276169 -0.044830 -0.046234 5.240686 13 H -0.000003 -0.000019 -0.040282 -0.000620 -0.000737 0.403752 14 C -0.000192 0.000062 -0.076483 0.001019 0.001027 0.545490 15 H -0.000064 -0.000051 -0.003066 0.000062 0.000072 -0.053728 16 H -0.000006 -0.000013 0.002641 -0.000048 -0.000051 -0.049323 13 14 15 16 1 C -0.000044 0.000188 0.000135 -0.000001 2 H 0.000000 0.000004 0.000005 0.000000 3 C 0.000004 -0.000022 -0.000005 0.000000 4 H 0.000005 -0.000005 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002488 -0.012506 -0.000490 0.000141 7 H -0.000003 -0.000192 -0.000064 -0.000006 8 H -0.000019 0.000062 -0.000051 -0.000013 9 C -0.040282 -0.076483 -0.003066 0.002641 10 H -0.000620 0.001019 0.000062 -0.000048 11 H -0.000737 0.001027 0.000072 -0.000051 12 C 0.403752 0.545490 -0.053728 -0.049323 13 H 0.457887 -0.042472 0.002154 -0.002421 14 C -0.042472 5.220046 0.401772 0.396661 15 H 0.002154 0.401772 0.466788 -0.021841 16 H -0.002421 0.396661 -0.021841 0.462273 Mulliken charges: 1 1 C -0.200747 2 H 0.220308 3 C -0.434591 4 H 0.208255 5 H 0.211986 6 C -0.461893 7 H 0.228202 8 H 0.228480 9 C -0.461893 10 H 0.228480 11 H 0.228202 12 C -0.200747 13 H 0.220308 14 C -0.434591 15 H 0.208255 16 H 0.211986 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.019560 3 C -0.014349 6 C -0.005211 9 C -0.005211 12 C 0.019560 14 C -0.014349 Electronic spatial extent (au): = 783.6454 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0083 Tot= 0.0083 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.9126 YY= -37.5251 ZZ= -42.3332 XY= 1.2390 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0111 YY= 1.3985 ZZ= -3.4096 XY= 1.2390 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.3563 XYY= 0.0000 XXY= 0.0000 XXZ= -0.3704 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.7990 XYZ= 0.4839 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -351.0290 YYYY= -615.6256 ZZZZ= -56.8486 XXXY= 139.4818 XXXZ= 0.0000 YYYX= 141.5967 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -158.0553 XXZZ= -76.8536 YYZZ= -136.0915 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 61.0844 N-N= 2.194656835101D+02 E-N=-9.771274590650D+02 KE= 2.313105173606D+02 Symmetry A KE= 1.169514093367D+02 Symmetry B KE= 1.143591080239D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.003509020 -0.002178552 0.000863125 2 1 -0.000726076 -0.000302889 -0.000391693 3 6 -0.001173751 -0.002711398 -0.000676496 4 1 0.001506110 -0.004543328 0.000266071 5 1 0.000465483 0.000164423 -0.000226925 6 6 -0.014863857 -0.003274483 0.001977217 7 1 0.000119436 -0.002606182 -0.001146338 8 1 0.001331642 -0.001690381 -0.000664961 9 6 0.014863857 0.003274483 0.001977217 10 1 -0.001331642 0.001690381 -0.000664961 11 1 -0.000119436 0.002606182 -0.001146338 12 6 -0.003509020 0.002178552 0.000863125 13 1 0.000726076 0.000302889 -0.000391693 14 6 0.001173751 0.002711398 -0.000676496 15 1 -0.001506110 0.004543328 0.000266071 16 1 -0.000465483 -0.000164423 -0.000226925 ------------------------------------------------------------------- Cartesian Forces: Max 0.014863857 RMS 0.003534350 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.022128035 RMS 0.006016427 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 --- 0.00230 0.00649 0.00649 0.01716 0.01716 Eigenvalues --- 0.03199 0.03199 0.03199 0.03199 0.04202 Eigenvalues --- 0.04202 0.05446 0.05446 0.09099 0.09099 Eigenvalues --- 0.12679 0.12679 0.15998 0.15998 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21956 0.21956 Eigenvalues --- 0.22000 0.22000 0.27454 0.31468 0.31468 Eigenvalues --- 0.35178 0.35178 0.35551 0.35551 0.36352 Eigenvalues --- 0.36352 0.36657 0.36657 0.36810 0.36810 Eigenvalues --- 0.62915 0.62915 RFO step: Lambda=-1.11725311D-02 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.13752897 RMS(Int)= 0.00327758 Iteration 2 RMS(Cart)= 0.00473179 RMS(Int)= 0.00050361 Iteration 3 RMS(Cart)= 0.00001166 RMS(Int)= 0.00050357 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050357 ClnCor: largest displacement from symmetrization is 3.78D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03535 -0.00050 0.00000 -0.00134 -0.00134 2.03400 R2 2.48706 0.00306 0.00000 0.00478 0.00478 2.49184 R3 2.85127 0.00938 0.00000 0.02879 0.02879 2.88006 R4 2.03066 -0.00336 0.00000 -0.00889 -0.00889 2.02177 R5 2.02834 -0.00017 0.00000 -0.00045 -0.00045 2.02789 R6 2.05386 -0.00172 0.00000 -0.00474 -0.00474 2.04912 R7 2.04789 0.00069 0.00000 0.00187 0.00187 2.04976 R8 2.93348 -0.00196 0.00000 -0.00687 -0.00687 2.92661 R9 2.04789 0.00069 0.00000 0.00187 0.00187 2.04976 R10 2.05386 -0.00172 0.00000 -0.00474 -0.00474 2.04912 R11 2.85127 0.00938 0.00000 0.02879 0.02879 2.88006 R12 2.03535 -0.00050 0.00000 -0.00134 -0.00134 2.03400 R13 2.48706 0.00306 0.00000 0.00478 0.00478 2.49184 R14 2.03066 -0.00336 0.00000 -0.00889 -0.00889 2.02177 R15 2.02834 -0.00017 0.00000 -0.00045 -0.00045 2.02789 A1 2.08910 -0.00836 0.00000 -0.03697 -0.03703 2.05207 A2 2.01658 -0.00714 0.00000 -0.02986 -0.02992 1.98666 A3 2.17737 0.01551 0.00000 0.06714 0.06708 2.24446 A4 2.12589 0.00494 0.00000 0.02888 0.02888 2.15476 A5 2.12695 -0.00295 0.00000 -0.01721 -0.01721 2.10974 A6 2.03035 -0.00200 0.00000 -0.01168 -0.01168 2.01867 A7 1.91317 -0.00751 0.00000 -0.03244 -0.03379 1.87938 A8 1.92527 -0.00843 0.00000 -0.04315 -0.04400 1.88127 A9 1.94386 0.02213 0.00000 0.10289 0.10273 2.04659 A10 1.87935 0.00286 0.00000 -0.01145 -0.01265 1.86671 A11 1.89843 -0.00477 0.00000 -0.00763 -0.00757 1.89085 A12 1.90240 -0.00485 0.00000 -0.01146 -0.01082 1.89158 A13 1.90240 -0.00485 0.00000 -0.01146 -0.01082 1.89158 A14 1.89843 -0.00477 0.00000 -0.00763 -0.00757 1.89085 A15 1.94386 0.02213 0.00000 0.10289 0.10273 2.04659 A16 1.87935 0.00286 0.00000 -0.01145 -0.01265 1.86671 A17 1.92527 -0.00843 0.00000 -0.04315 -0.04400 1.88127 A18 1.91317 -0.00751 0.00000 -0.03244 -0.03379 1.87938 A19 2.01658 -0.00714 0.00000 -0.02986 -0.02992 1.98666 A20 2.17737 0.01551 0.00000 0.06714 0.06708 2.24446 A21 2.08910 -0.00836 0.00000 -0.03697 -0.03703 2.05207 A22 2.12589 0.00494 0.00000 0.02888 0.02888 2.15476 A23 2.12695 -0.00295 0.00000 -0.01721 -0.01721 2.10974 A24 2.03035 -0.00200 0.00000 -0.01168 -0.01168 2.01867 D1 3.14084 0.00022 0.00000 0.00820 0.00816 -3.13418 D2 -0.00371 0.00011 0.00000 0.00569 0.00565 0.00194 D3 0.01777 -0.00037 0.00000 -0.01182 -0.01178 0.00599 D4 -3.12678 -0.00048 0.00000 -0.01433 -0.01429 -3.14107 D5 -1.02201 0.00299 0.00000 0.02798 0.02710 -0.99490 D6 1.04452 -0.00322 0.00000 -0.03208 -0.03109 1.01343 D7 -3.12376 -0.00029 0.00000 -0.00712 -0.00731 -3.13108 D8 2.10176 0.00354 0.00000 0.04713 0.04630 2.14806 D9 -2.11490 -0.00267 0.00000 -0.01294 -0.01189 -2.12679 D10 0.00000 0.00026 0.00000 0.01203 0.01189 0.01189 D11 -1.06749 0.00151 0.00000 0.04186 0.04220 -1.02529 D12 0.97708 -0.00046 0.00000 0.01748 0.01719 0.99427 D13 3.08750 0.00099 0.00000 0.03692 0.03703 3.12453 D14 3.10528 0.00006 0.00000 0.02242 0.02236 3.12764 D15 -1.13333 -0.00191 0.00000 -0.00196 -0.00265 -1.13599 D16 0.97708 -0.00046 0.00000 0.01748 0.01719 0.99427 D17 1.06070 0.00203 0.00000 0.04680 0.04738 1.10808 D18 3.10528 0.00006 0.00000 0.02242 0.02236 3.12764 D19 -1.06749 0.00151 0.00000 0.04186 0.04220 -1.02529 D20 -3.12376 -0.00029 0.00000 -0.00712 -0.00731 -3.13108 D21 0.00000 0.00026 0.00000 0.01203 0.01189 0.01189 D22 1.04452 -0.00322 0.00000 -0.03208 -0.03109 1.01343 D23 -2.11490 -0.00267 0.00000 -0.01294 -0.01189 -2.12679 D24 -1.02201 0.00299 0.00000 0.02798 0.02710 -0.99490 D25 2.10176 0.00354 0.00000 0.04713 0.04630 2.14806 D26 0.01777 -0.00037 0.00000 -0.01182 -0.01178 0.00599 D27 -3.12678 -0.00048 0.00000 -0.01433 -0.01429 -3.14107 D28 3.14084 0.00022 0.00000 0.00820 0.00816 -3.13418 D29 -0.00371 0.00011 0.00000 0.00569 0.00565 0.00194 Item Value Threshold Converged? Maximum Force 0.022128 0.000450 NO RMS Force 0.006016 0.000300 NO Maximum Displacement 0.470412 0.001800 NO RMS Displacement 0.136881 0.001200 NO Predicted change in Energy=-5.920605D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.587036 -1.912790 0.007526 2 1 0 1.547003 -2.399508 0.017331 3 6 0 -0.485952 -2.679253 0.005540 4 1 0 -1.484660 -2.295899 -0.010431 5 1 0 -0.398821 -3.748778 0.015240 6 6 0 0.668414 -0.390944 -0.004034 7 1 0 1.242441 -0.085237 0.863633 8 1 0 1.237061 -0.096134 -0.879404 9 6 0 -0.668414 0.390944 -0.004034 10 1 0 -1.237061 0.096134 -0.879404 11 1 0 -1.242441 0.085237 0.863633 12 6 0 -0.587036 1.912790 0.007526 13 1 0 -1.547003 2.399508 0.017331 14 6 0 0.485952 2.679253 0.005540 15 1 0 1.484660 2.295899 -0.010431 16 1 0 0.398821 3.748778 0.015240 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076348 0.000000 3 C 1.318626 2.052146 0.000000 4 H 2.106898 3.033559 1.069875 0.000000 5 H 2.083945 2.367861 1.073112 1.813990 0.000000 6 C 1.524065 2.192420 2.563008 2.874825 3.523409 7 H 2.121892 2.482909 3.233046 3.617747 4.103053 8 H 2.123539 2.491130 3.228685 3.605807 4.101013 9 C 2.623639 3.563025 3.075629 2.808099 4.148536 10 H 2.854777 3.844915 3.008332 2.556998 4.035639 11 H 2.841130 3.830297 2.991822 2.548031 4.016358 12 C 4.001689 4.811459 4.593156 4.303384 5.664701 13 H 4.811459 5.709941 5.188428 4.695903 6.254578 14 C 4.593156 5.188428 5.445933 5.351234 6.488644 15 H 4.303384 4.695903 5.351234 5.468223 6.331373 16 H 5.664701 6.254578 6.488644 6.331373 7.539866 6 7 8 9 10 6 C 0.000000 7 H 1.084347 0.000000 8 H 1.084687 1.743079 0.000000 9 C 1.548695 2.151966 2.152755 0.000000 10 H 2.152755 3.036281 2.481582 1.084687 0.000000 11 H 2.151966 2.490722 3.036281 1.084347 1.743079 12 C 2.623639 2.841130 2.854777 1.524065 2.123539 13 H 3.563025 3.830297 3.844915 2.192420 2.491130 14 C 3.075629 2.991822 3.008332 2.563008 3.228685 15 H 2.808099 2.548031 2.556998 2.874825 3.605807 16 H 4.148536 4.016358 4.035639 3.523409 4.101013 11 12 13 14 15 11 H 0.000000 12 C 2.121892 0.000000 13 H 2.482909 1.076348 0.000000 14 C 3.233046 1.318626 2.052146 0.000000 15 H 3.617747 2.106898 3.033559 1.069875 0.000000 16 H 4.103053 2.083945 2.367861 1.073112 1.813990 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.544798 1.925246 -0.004893 2 1 0 1.493821 2.432972 -0.014698 3 6 0 -0.544798 2.667910 -0.002907 4 1 0 -1.534827 2.262669 0.013064 5 1 0 -0.481226 3.739093 -0.012607 6 6 0 0.659648 0.405559 0.006667 7 1 0 1.240264 0.112559 -0.860999 8 1 0 1.234646 0.123335 0.882037 9 6 0 -0.659648 -0.405559 0.006667 10 1 0 -1.234646 -0.123335 0.882037 11 1 0 -1.240264 -0.112559 -0.860999 12 6 0 -0.544798 -1.925246 -0.004893 13 1 0 -1.493821 -2.432972 -0.014698 14 6 0 0.544798 -2.667910 -0.002907 15 1 0 1.534827 -2.262669 0.013064 16 1 0 0.481226 -3.739093 -0.012607 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6153070 1.5921690 1.4244274 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.8794607110 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.34D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Opt Anti 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.964945 0.000000 0.000000 0.262453 Ang= 30.43 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.687456218 A.U. after 11 cycles NFock= 11 Conv=0.40D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005377685 0.002077458 -0.000192814 2 1 0.001470896 0.001904119 0.000190116 3 6 0.002243853 0.003460835 -0.000416685 4 1 -0.001942221 0.002362280 0.000294422 5 1 0.000272566 -0.000292116 -0.000000911 6 6 -0.001008655 0.005897176 -0.000037504 7 1 0.002155999 0.000526864 0.000855206 8 1 0.002102094 0.000405674 -0.000691830 9 6 0.001008655 -0.005897176 -0.000037504 10 1 -0.002102094 -0.000405674 -0.000691830 11 1 -0.002155999 -0.000526864 0.000855206 12 6 0.005377685 -0.002077458 -0.000192814 13 1 -0.001470896 -0.001904119 0.000190116 14 6 -0.002243853 -0.003460835 -0.000416685 15 1 0.001942221 -0.002362280 0.000294422 16 1 -0.000272566 0.000292116 -0.000000911 ------------------------------------------------------------------- Cartesian Forces: Max 0.005897176 RMS 0.002164076 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.014136380 RMS 0.003942094 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= -1.55D-03 DEPred=-5.92D-03 R= 2.62D-01 Trust test= 2.62D-01 RLast= 2.53D-01 DXMaxT set to 3.00D-01 ITU= 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00232 0.00649 0.00650 0.01708 0.01711 Eigenvalues --- 0.03197 0.03199 0.03199 0.03199 0.03607 Eigenvalues --- 0.03608 0.05285 0.05367 0.09819 0.10063 Eigenvalues --- 0.13287 0.13290 0.15847 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16148 0.21859 0.22000 Eigenvalues --- 0.22054 0.25950 0.29219 0.31468 0.34972 Eigenvalues --- 0.35178 0.35441 0.35551 0.36287 0.36352 Eigenvalues --- 0.36388 0.36657 0.36808 0.36810 0.41891 Eigenvalues --- 0.62915 0.63552 RFO step: Lambda=-8.23783214D-04 EMin= 2.31548314D-03 Quartic linear search produced a step of -0.43662. Iteration 1 RMS(Cart)= 0.12790723 RMS(Int)= 0.00323480 Iteration 2 RMS(Cart)= 0.00736427 RMS(Int)= 0.00020000 Iteration 3 RMS(Cart)= 0.00001315 RMS(Int)= 0.00019973 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019973 ClnCor: largest displacement from symmetrization is 3.63D-10 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03400 0.00045 0.00059 0.00012 0.00071 2.03471 R2 2.49184 -0.00368 -0.00209 -0.00113 -0.00322 2.48862 R3 2.88006 -0.00932 -0.01257 -0.00447 -0.01704 2.86303 R4 2.02177 0.00266 0.00388 0.00024 0.00412 2.02589 R5 2.02789 0.00031 0.00020 0.00028 0.00048 2.02837 R6 2.04912 0.00197 0.00207 0.00112 0.00319 2.05231 R7 2.04976 0.00177 -0.00082 0.00361 0.00279 2.05256 R8 2.92661 -0.00832 0.00300 -0.01992 -0.01692 2.90969 R9 2.04976 0.00177 -0.00082 0.00361 0.00279 2.05256 R10 2.04912 0.00197 0.00207 0.00112 0.00319 2.05231 R11 2.88006 -0.00932 -0.01257 -0.00447 -0.01704 2.86303 R12 2.03400 0.00045 0.00059 0.00012 0.00071 2.03471 R13 2.49184 -0.00368 -0.00209 -0.00113 -0.00322 2.48862 R14 2.02177 0.00266 0.00388 0.00024 0.00412 2.02589 R15 2.02789 0.00031 0.00020 0.00028 0.00048 2.02837 A1 2.05207 0.00591 0.01617 0.00269 0.01883 2.07090 A2 1.98666 0.00111 0.01306 -0.01154 0.00149 1.98816 A3 2.24446 -0.00702 -0.02929 0.00886 -0.02046 2.22399 A4 2.15476 -0.00186 -0.01261 0.00413 -0.00849 2.14627 A5 2.10974 0.00068 0.00751 -0.00395 0.00355 2.11330 A6 2.01867 0.00118 0.00510 -0.00015 0.00495 2.02361 A7 1.87938 0.00416 0.01475 -0.00575 0.00951 1.88890 A8 1.88127 0.00401 0.01921 -0.00889 0.01066 1.89193 A9 2.04659 -0.01414 -0.04485 0.00099 -0.04384 2.00275 A10 1.86671 -0.00250 0.00552 0.00186 0.00772 1.87442 A11 1.89085 0.00454 0.00331 0.00601 0.00918 1.90003 A12 1.89158 0.00460 0.00473 0.00583 0.01021 1.90179 A13 1.89158 0.00460 0.00473 0.00583 0.01021 1.90179 A14 1.89085 0.00454 0.00331 0.00601 0.00918 1.90003 A15 2.04659 -0.01414 -0.04485 0.00099 -0.04384 2.00275 A16 1.86671 -0.00250 0.00552 0.00186 0.00772 1.87442 A17 1.88127 0.00401 0.01921 -0.00889 0.01066 1.89193 A18 1.87938 0.00416 0.01475 -0.00575 0.00951 1.88890 A19 1.98666 0.00111 0.01306 -0.01154 0.00149 1.98816 A20 2.24446 -0.00702 -0.02929 0.00886 -0.02046 2.22399 A21 2.05207 0.00591 0.01617 0.00269 0.01883 2.07090 A22 2.15476 -0.00186 -0.01261 0.00413 -0.00849 2.14627 A23 2.10974 0.00068 0.00751 -0.00395 0.00355 2.11330 A24 2.01867 0.00118 0.00510 -0.00015 0.00495 2.02361 D1 -3.13418 -0.00031 -0.00356 -0.01065 -0.01425 3.13475 D2 0.00194 -0.00003 -0.00247 -0.00562 -0.00813 -0.00618 D3 0.00599 -0.00027 0.00514 0.00094 0.00612 0.01211 D4 -3.14107 0.00001 0.00624 0.00597 0.01224 -3.12882 D5 -0.99490 -0.00058 -0.01183 -0.00455 -0.01607 -1.01097 D6 1.01343 0.00062 0.01357 -0.00974 0.00340 1.01683 D7 -3.13108 -0.00002 0.00319 -0.00855 -0.00532 -3.13639 D8 2.14806 -0.00063 -0.02022 -0.01579 -0.03564 2.11243 D9 -2.12679 0.00057 0.00519 -0.02098 -0.01617 -2.14295 D10 0.01189 -0.00007 -0.00519 -0.01978 -0.02488 -0.01299 D11 -1.02529 -0.00087 -0.01843 -0.14025 -0.15885 -1.18414 D12 0.99427 0.00101 -0.00751 -0.13181 -0.13917 0.85510 D13 3.12453 0.00016 -0.01617 -0.13387 -0.15008 2.97445 D14 3.12764 -0.00001 -0.00976 -0.13819 -0.14794 2.97970 D15 -1.13599 0.00186 0.00116 -0.12975 -0.12826 -1.26424 D16 0.99427 0.00101 -0.00751 -0.13181 -0.13917 0.85510 D17 1.10808 -0.00189 -0.02069 -0.14663 -0.16761 0.94046 D18 3.12764 -0.00001 -0.00976 -0.13819 -0.14794 2.97970 D19 -1.02529 -0.00087 -0.01843 -0.14025 -0.15885 -1.18414 D20 -3.13108 -0.00002 0.00319 -0.00855 -0.00532 -3.13639 D21 0.01189 -0.00007 -0.00519 -0.01978 -0.02488 -0.01299 D22 1.01343 0.00062 0.01357 -0.00974 0.00340 1.01683 D23 -2.12679 0.00057 0.00519 -0.02098 -0.01617 -2.14295 D24 -0.99490 -0.00058 -0.01183 -0.00455 -0.01607 -1.01097 D25 2.14806 -0.00063 -0.02022 -0.01579 -0.03564 2.11243 D26 0.00599 -0.00027 0.00514 0.00094 0.00612 0.01211 D27 -3.14107 0.00001 0.00624 0.00597 0.01224 -3.12882 D28 -3.13418 -0.00031 -0.00356 -0.01065 -0.01425 3.13475 D29 0.00194 -0.00003 -0.00247 -0.00562 -0.00813 -0.00618 Item Value Threshold Converged? Maximum Force 0.014136 0.000450 NO RMS Force 0.003942 0.000300 NO Maximum Displacement 0.347831 0.001800 NO RMS Displacement 0.129082 0.001200 NO Predicted change in Energy=-7.698749D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600738 -1.868316 0.001670 2 1 0 1.560083 -2.357168 0.005460 3 6 0 -0.484430 -2.606165 0.112424 4 1 0 -1.473140 -2.191861 0.122678 5 1 0 -0.421882 -3.674180 0.199305 6 6 0 0.680651 -0.359742 -0.113182 7 1 0 1.274839 0.013036 0.715945 8 1 0 1.210212 -0.113201 -1.028899 9 6 0 -0.680651 0.359742 -0.113182 10 1 0 -1.210212 0.113201 -1.028899 11 1 0 -1.274839 -0.013036 0.715945 12 6 0 -0.600738 1.868316 0.001670 13 1 0 -1.560083 2.357168 0.005460 14 6 0 0.484430 2.606165 0.112424 15 1 0 1.473140 2.191861 0.122678 16 1 0 0.421882 3.674180 0.199305 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076723 0.000000 3 C 1.316921 2.062395 0.000000 4 H 2.102450 3.039985 1.072054 0.000000 5 H 2.084696 2.387526 1.073367 1.818869 0.000000 6 C 1.515048 2.185677 2.540616 2.837447 3.506953 7 H 2.122283 2.490787 3.212395 3.572803 4.091618 8 H 2.124608 2.495536 3.223244 3.584318 4.105215 9 C 2.572818 3.523715 2.980941 2.682228 4.054274 10 H 2.875417 3.853200 3.037158 2.590091 4.058842 11 H 2.733138 3.746535 2.777283 2.266841 3.794526 12 C 3.925043 4.745932 4.477362 4.154607 5.548901 13 H 4.745932 5.653352 5.079679 4.551369 6.140866 14 C 4.477362 5.079679 5.301611 5.182011 6.345997 15 H 4.154607 4.551369 5.182011 5.281816 6.165015 16 H 5.548901 6.140866 6.345997 6.165015 7.396643 6 7 8 9 10 6 C 0.000000 7 H 1.086036 0.000000 8 H 1.086166 1.750599 0.000000 9 C 1.539741 2.152115 2.153503 0.000000 10 H 2.153503 3.038090 2.430989 1.086166 0.000000 11 H 2.152115 2.549811 3.038090 1.086036 1.750599 12 C 2.572818 2.733138 2.875417 1.515048 2.124608 13 H 3.523715 3.746535 3.853200 2.185677 2.495536 14 C 2.980941 2.777283 3.037158 2.540616 3.223244 15 H 2.682228 2.266841 2.590091 2.837447 3.584318 16 H 4.054274 3.794526 4.058842 3.506953 4.105215 11 12 13 14 15 11 H 0.000000 12 C 2.122283 0.000000 13 H 2.490787 1.076723 0.000000 14 C 3.212395 1.316921 2.062395 0.000000 15 H 3.572803 2.102450 3.039985 1.072054 0.000000 16 H 4.091618 2.084696 2.387526 1.073367 1.818869 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410683 1.919070 -0.000802 2 1 0 0.177221 2.821115 -0.004592 3 6 0 -1.719228 2.017678 -0.111556 4 1 0 -2.369754 1.165615 -0.121810 5 1 0 -2.197462 2.974684 -0.198437 6 6 0 0.410683 0.651183 0.114050 7 1 0 1.111610 0.624266 -0.715077 8 1 0 0.992652 0.701476 1.029768 9 6 0 -0.410683 -0.651183 0.114050 10 1 0 -0.992652 -0.701476 1.029768 11 1 0 -1.111610 -0.624266 -0.715077 12 6 0 0.410683 -1.919070 -0.000802 13 1 0 -0.177221 -2.821115 -0.004592 14 6 0 1.719228 -2.017678 -0.111556 15 1 0 2.369754 -1.165615 -0.121810 16 1 0 2.197462 -2.974684 -0.198437 --------------------------------------------------------------------- Rotational constants (GHZ): 11.1892977 1.6739952 1.4895210 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.0077485538 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.06D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Opt Anti 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.969203 0.000000 0.000000 -0.246263 Ang= -28.51 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.688390082 A.U. after 12 cycles NFock= 12 Conv=0.29D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000240383 -0.000007895 0.001070329 2 1 0.000065892 -0.000220267 -0.000638351 3 6 0.000623741 0.000534442 -0.000580015 4 1 -0.000275006 0.000085768 -0.000269976 5 1 0.000019602 -0.000030075 -0.000116208 6 6 -0.003557968 0.000618700 0.000117465 7 1 0.000869419 -0.001053659 -0.000348077 8 1 0.001441536 0.000885730 0.000764834 9 6 0.003557968 -0.000618700 0.000117465 10 1 -0.001441536 -0.000885730 0.000764834 11 1 -0.000869419 0.001053659 -0.000348077 12 6 -0.000240383 0.000007895 0.001070329 13 1 -0.000065892 0.000220267 -0.000638351 14 6 -0.000623741 -0.000534442 -0.000580015 15 1 0.000275006 -0.000085768 -0.000269976 16 1 -0.000019602 0.000030075 -0.000116208 ------------------------------------------------------------------- Cartesian Forces: Max 0.003557968 RMS 0.000942869 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001187360 RMS 0.000523947 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= -9.34D-04 DEPred=-7.70D-04 R= 1.21D+00 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 5.0454D-01 1.3856D+00 Trust test= 1.21D+00 RLast= 4.62D-01 DXMaxT set to 5.05D-01 ITU= 1 0 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00334 0.00649 0.00660 0.01720 0.01760 Eigenvalues --- 0.03198 0.03199 0.03199 0.03224 0.03855 Eigenvalues --- 0.03859 0.05327 0.05388 0.09342 0.09675 Eigenvalues --- 0.13037 0.13040 0.15955 0.15999 0.16000 Eigenvalues --- 0.16000 0.16001 0.16139 0.22000 0.22019 Eigenvalues --- 0.22022 0.25575 0.28090 0.31468 0.34233 Eigenvalues --- 0.35178 0.35418 0.35551 0.35822 0.36352 Eigenvalues --- 0.36352 0.36657 0.36807 0.36810 0.37278 Eigenvalues --- 0.62915 0.63025 RFO step: Lambda=-9.75262380D-04 EMin= 3.33661604D-03 Quartic linear search produced a step of -0.25423. Iteration 1 RMS(Cart)= 0.12572222 RMS(Int)= 0.00322092 Iteration 2 RMS(Cart)= 0.00753540 RMS(Int)= 0.00002769 Iteration 3 RMS(Cart)= 0.00000747 RMS(Int)= 0.00002705 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002705 ClnCor: largest displacement from symmetrization is 1.62D-09 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03471 0.00016 -0.00018 0.00059 0.00041 2.03512 R2 2.48862 -0.00072 0.00082 -0.00230 -0.00149 2.48713 R3 2.86303 -0.00044 0.00433 -0.00867 -0.00434 2.85869 R4 2.02589 0.00028 -0.00105 0.00227 0.00123 2.02712 R5 2.02837 0.00002 -0.00012 0.00028 0.00016 2.02853 R6 2.05231 -0.00015 -0.00081 0.00125 0.00044 2.05275 R7 2.05256 0.00026 -0.00071 0.00219 0.00148 2.05403 R8 2.90969 -0.00089 0.00430 -0.01227 -0.00796 2.90172 R9 2.05256 0.00026 -0.00071 0.00219 0.00148 2.05403 R10 2.05231 -0.00015 -0.00081 0.00125 0.00044 2.05275 R11 2.86303 -0.00044 0.00433 -0.00867 -0.00434 2.85869 R12 2.03471 0.00016 -0.00018 0.00059 0.00041 2.03512 R13 2.48862 -0.00072 0.00082 -0.00230 -0.00149 2.48713 R14 2.02589 0.00028 -0.00105 0.00227 0.00123 2.02712 R15 2.02837 0.00002 -0.00012 0.00028 0.00016 2.02853 A1 2.07090 0.00017 -0.00479 0.00829 0.00343 2.07432 A2 1.98816 0.00039 -0.00038 -0.00020 -0.00066 1.98750 A3 2.22399 -0.00055 0.00520 -0.00778 -0.00265 2.22134 A4 2.14627 0.00002 0.00216 -0.00201 0.00014 2.14642 A5 2.11330 -0.00003 -0.00090 0.00024 -0.00066 2.11264 A6 2.02361 0.00002 -0.00126 0.00177 0.00051 2.02413 A7 1.88890 -0.00024 -0.00242 0.00318 0.00078 1.88968 A8 1.89193 -0.00036 -0.00271 -0.00138 -0.00407 1.88786 A9 2.00275 -0.00004 0.01115 -0.01452 -0.00336 1.99939 A10 1.87442 -0.00077 -0.00196 -0.00797 -0.00991 1.86451 A11 1.90003 0.00084 -0.00233 0.01250 0.01018 1.91022 A12 1.90179 0.00051 -0.00260 0.00821 0.00562 1.90741 A13 1.90179 0.00051 -0.00260 0.00821 0.00562 1.90741 A14 1.90003 0.00084 -0.00233 0.01250 0.01018 1.91022 A15 2.00275 -0.00004 0.01115 -0.01452 -0.00336 1.99939 A16 1.87442 -0.00077 -0.00196 -0.00797 -0.00991 1.86451 A17 1.89193 -0.00036 -0.00271 -0.00138 -0.00407 1.88786 A18 1.88890 -0.00024 -0.00242 0.00318 0.00078 1.88968 A19 1.98816 0.00039 -0.00038 -0.00020 -0.00066 1.98750 A20 2.22399 -0.00055 0.00520 -0.00778 -0.00265 2.22134 A21 2.07090 0.00017 -0.00479 0.00829 0.00343 2.07432 A22 2.14627 0.00002 0.00216 -0.00201 0.00014 2.14642 A23 2.11330 -0.00003 -0.00090 0.00024 -0.00066 2.11264 A24 2.02361 0.00002 -0.00126 0.00177 0.00051 2.02413 D1 3.13475 0.00056 0.00362 0.01204 0.01570 -3.13274 D2 -0.00618 0.00022 0.00207 0.00843 0.01052 0.00434 D3 0.01211 -0.00009 -0.00156 -0.00905 -0.01064 0.00148 D4 -3.12882 -0.00043 -0.00311 -0.01266 -0.01581 3.13855 D5 -1.01097 0.00057 0.00409 0.00788 0.01198 -0.99899 D6 1.01683 -0.00066 -0.00086 -0.00057 -0.00142 1.01542 D7 -3.13639 -0.00030 0.00135 -0.00086 0.00052 -3.13587 D8 2.11243 0.00119 0.00906 0.02821 0.03725 2.14967 D9 -2.14295 -0.00004 0.00411 0.01976 0.02385 -2.11911 D10 -0.01299 0.00032 0.00633 0.01947 0.02578 0.01279 D11 -1.18414 0.00094 0.04038 0.12122 0.16160 -1.02253 D12 0.85510 0.00077 0.03538 0.12324 0.15862 1.01372 D13 2.97445 0.00105 0.03815 0.12682 0.16498 3.13943 D14 2.97970 0.00065 0.03761 0.11764 0.15524 3.13495 D15 -1.26424 0.00048 0.03261 0.11966 0.15226 -1.11198 D16 0.85510 0.00077 0.03538 0.12324 0.15862 1.01372 D17 0.94046 0.00083 0.04261 0.11562 0.15823 1.09869 D18 2.97970 0.00065 0.03761 0.11764 0.15524 3.13495 D19 -1.18414 0.00094 0.04038 0.12122 0.16160 -1.02253 D20 -3.13639 -0.00030 0.00135 -0.00086 0.00052 -3.13587 D21 -0.01299 0.00032 0.00633 0.01947 0.02578 0.01279 D22 1.01683 -0.00066 -0.00086 -0.00057 -0.00142 1.01542 D23 -2.14295 -0.00004 0.00411 0.01976 0.02385 -2.11911 D24 -1.01097 0.00057 0.00409 0.00788 0.01198 -0.99899 D25 2.11243 0.00119 0.00906 0.02821 0.03725 2.14967 D26 0.01211 -0.00009 -0.00156 -0.00905 -0.01064 0.00148 D27 -3.12882 -0.00043 -0.00311 -0.01266 -0.01581 3.13855 D28 3.13475 0.00056 0.00362 0.01204 0.01570 -3.13274 D29 -0.00618 0.00022 0.00207 0.00843 0.01052 0.00434 Item Value Threshold Converged? Maximum Force 0.001187 0.000450 NO RMS Force 0.000524 0.000300 NO Maximum Displacement 0.383588 0.001800 NO RMS Displacement 0.125736 0.001200 NO Predicted change in Energy=-8.345838D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.600968 -1.866033 0.008762 2 1 0 1.561440 -2.353128 0.014381 3 6 0 -0.486760 -2.606918 -0.003375 4 1 0 -1.475829 -2.191906 -0.017516 5 1 0 -0.426583 -3.678683 -0.003682 6 6 0 0.680564 -0.355377 0.007272 7 1 0 1.251383 -0.043575 0.877283 8 1 0 1.246751 -0.046717 -0.867724 9 6 0 -0.680564 0.355377 0.007272 10 1 0 -1.246751 0.046717 -0.867724 11 1 0 -1.251383 0.043575 0.877283 12 6 0 -0.600968 1.866033 0.008762 13 1 0 -1.561440 2.353128 0.014381 14 6 0 0.486760 2.606918 -0.003375 15 1 0 1.475829 2.191906 -0.017516 16 1 0 0.426583 3.678683 -0.003682 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076940 0.000000 3 C 1.316134 2.063940 0.000000 4 H 2.102372 3.041712 1.072704 0.000000 5 H 2.083678 2.389489 1.073452 1.819784 0.000000 6 C 1.512752 2.183346 2.536177 2.832575 3.502892 7 H 2.121019 2.484908 3.219849 3.585203 4.099473 8 H 2.120183 2.489311 3.210419 3.568912 4.091184 9 C 2.564564 3.516053 2.968648 2.668654 4.042062 10 H 2.800161 3.797802 2.892484 2.405569 3.911246 11 H 2.798595 3.794833 2.895742 2.418350 3.913003 12 C 3.920838 4.741029 4.474426 4.151258 5.547471 13 H 4.741029 5.648116 5.075166 4.545952 6.137667 14 C 4.474426 5.075166 5.303945 5.184657 6.351612 15 H 4.151258 4.545952 5.184657 5.284893 6.171157 16 H 5.547471 6.137667 6.351612 6.171157 7.406667 6 7 8 9 10 6 C 0.000000 7 H 1.086267 0.000000 8 H 1.086948 1.745016 0.000000 9 C 1.535526 2.156038 2.154493 0.000000 10 H 2.154493 3.048586 2.495252 1.086948 0.000000 11 H 2.156038 2.504283 3.048586 1.086267 1.745016 12 C 2.564564 2.798595 2.800161 1.512752 2.120183 13 H 3.516053 3.794833 3.797802 2.183346 2.489311 14 C 2.968648 2.895742 2.892484 2.536177 3.210419 15 H 2.668654 2.418350 2.405569 2.832575 3.568912 16 H 4.042062 3.913003 3.911246 3.502892 4.091184 11 12 13 14 15 11 H 0.000000 12 C 2.121019 0.000000 13 H 2.484908 1.076940 0.000000 14 C 3.219849 1.316134 2.063940 0.000000 15 H 3.585203 2.102372 3.041712 1.072704 0.000000 16 H 4.099473 2.083678 2.389489 1.073452 1.819784 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.411916 1.916655 -0.005340 2 1 0 0.176635 2.818529 -0.010959 3 6 0 -1.724325 2.014860 0.006796 4 1 0 -2.373667 1.161134 0.020938 5 1 0 -2.207769 2.973287 0.007103 6 6 0 0.411916 0.647909 -0.003850 7 1 0 1.062166 0.663070 -0.873862 8 1 0 1.056584 0.663477 0.871145 9 6 0 -0.411916 -0.647909 -0.003850 10 1 0 -1.056584 -0.663477 0.871145 11 1 0 -1.062166 -0.663070 -0.873862 12 6 0 0.411916 -1.916655 -0.005340 13 1 0 -0.176635 -2.818529 -0.010959 14 6 0 1.724325 -2.014860 0.006796 15 1 0 2.373667 -1.161134 0.020938 16 1 0 2.207769 -2.973287 0.007103 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3559836 1.6795103 1.4896187 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.2794838951 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Opt Anti 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000694 Ang= -0.08 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 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 symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689042522 A.U. after 12 cycles NFock= 12 Conv=0.30D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001260643 -0.000392771 -0.000473753 2 1 -0.000258398 -0.000487831 0.000364250 3 6 -0.000261462 -0.000333159 -0.000221158 4 1 0.000178352 0.000000492 0.000323163 5 1 -0.000142136 0.000008246 -0.000000364 6 6 -0.001589908 -0.000633794 -0.000392876 7 1 -0.000083977 0.000435481 0.000123820 8 1 -0.000048932 0.000293869 0.000276918 9 6 0.001589908 0.000633794 -0.000392876 10 1 0.000048932 -0.000293869 0.000276918 11 1 0.000083977 -0.000435481 0.000123820 12 6 -0.001260643 0.000392771 -0.000473753 13 1 0.000258398 0.000487831 0.000364250 14 6 0.000261462 0.000333159 -0.000221158 15 1 -0.000178352 -0.000000492 0.000323163 16 1 0.000142136 -0.000008246 -0.000000364 ------------------------------------------------------------------- Cartesian Forces: Max 0.001589908 RMS 0.000510370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001162462 RMS 0.000383613 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= -6.52D-04 DEPred=-8.35D-04 R= 7.82D-01 TightC=F SS= 1.41D+00 RLast= 4.84D-01 DXNew= 8.4853D-01 1.4507D+00 Trust test= 7.82D-01 RLast= 4.84D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 0 Eigenvalues --- 0.00424 0.00649 0.00674 0.01722 0.01830 Eigenvalues --- 0.03197 0.03199 0.03199 0.03283 0.03851 Eigenvalues --- 0.03870 0.05292 0.05293 0.09348 0.09688 Eigenvalues --- 0.13033 0.13048 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16052 0.16295 0.21990 0.22000 Eigenvalues --- 0.22073 0.24894 0.27043 0.31468 0.34879 Eigenvalues --- 0.35178 0.35363 0.35551 0.35980 0.36349 Eigenvalues --- 0.36352 0.36657 0.36807 0.36810 0.37534 Eigenvalues --- 0.62915 0.63039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-2.16943175D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.95118 0.04882 Iteration 1 RMS(Cart)= 0.00464522 RMS(Int)= 0.00001818 Iteration 2 RMS(Cart)= 0.00002183 RMS(Int)= 0.00000580 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000580 ClnCor: largest displacement from symmetrization is 2.69D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03512 -0.00001 -0.00002 0.00001 -0.00001 2.03511 R2 2.48713 0.00037 0.00007 0.00037 0.00044 2.48758 R3 2.85869 0.00116 0.00021 0.00249 0.00270 2.86139 R4 2.02712 -0.00017 -0.00006 -0.00022 -0.00028 2.02684 R5 2.02853 -0.00002 -0.00001 -0.00002 -0.00003 2.02851 R6 2.05275 0.00018 -0.00002 0.00061 0.00059 2.05334 R7 2.05403 -0.00016 -0.00007 -0.00030 -0.00037 2.05366 R8 2.90172 -0.00032 0.00039 -0.00175 -0.00136 2.90036 R9 2.05403 -0.00016 -0.00007 -0.00030 -0.00037 2.05366 R10 2.05275 0.00018 -0.00002 0.00061 0.00059 2.05334 R11 2.85869 0.00116 0.00021 0.00249 0.00270 2.86139 R12 2.03512 -0.00001 -0.00002 0.00001 -0.00001 2.03511 R13 2.48713 0.00037 0.00007 0.00037 0.00044 2.48758 R14 2.02712 -0.00017 -0.00006 -0.00022 -0.00028 2.02684 R15 2.02853 -0.00002 -0.00001 -0.00002 -0.00003 2.02851 A1 2.07432 -0.00035 -0.00017 -0.00148 -0.00165 2.07267 A2 1.98750 0.00077 0.00003 0.00391 0.00393 1.99143 A3 2.22134 -0.00042 0.00013 -0.00238 -0.00226 2.21908 A4 2.14642 -0.00019 -0.00001 -0.00123 -0.00124 2.14518 A5 2.11264 0.00024 0.00003 0.00137 0.00139 2.11403 A6 2.02413 -0.00005 -0.00003 -0.00011 -0.00015 2.02398 A7 1.88968 -0.00009 -0.00004 0.00122 0.00118 1.89086 A8 1.88786 -0.00012 0.00020 0.00219 0.00239 1.89025 A9 1.99939 0.00109 0.00016 0.00372 0.00388 2.00327 A10 1.86451 0.00009 0.00048 -0.00280 -0.00233 1.86218 A11 1.91022 -0.00062 -0.00050 -0.00366 -0.00416 1.90606 A12 1.90741 -0.00041 -0.00027 -0.00104 -0.00133 1.90608 A13 1.90741 -0.00041 -0.00027 -0.00104 -0.00133 1.90608 A14 1.91022 -0.00062 -0.00050 -0.00366 -0.00416 1.90606 A15 1.99939 0.00109 0.00016 0.00372 0.00388 2.00327 A16 1.86451 0.00009 0.00048 -0.00280 -0.00233 1.86218 A17 1.88786 -0.00012 0.00020 0.00219 0.00239 1.89025 A18 1.88968 -0.00009 -0.00004 0.00122 0.00118 1.89086 A19 1.98750 0.00077 0.00003 0.00391 0.00393 1.99143 A20 2.22134 -0.00042 0.00013 -0.00238 -0.00226 2.21908 A21 2.07432 -0.00035 -0.00017 -0.00148 -0.00165 2.07267 A22 2.14642 -0.00019 -0.00001 -0.00123 -0.00124 2.14518 A23 2.11264 0.00024 0.00003 0.00137 0.00139 2.11403 A24 2.02413 -0.00005 -0.00003 -0.00011 -0.00015 2.02398 D1 -3.13274 -0.00037 -0.00077 -0.01229 -0.01305 3.13740 D2 0.00434 -0.00009 -0.00051 -0.00442 -0.00493 -0.00059 D3 0.00148 -0.00018 0.00052 -0.00368 -0.00317 -0.00169 D4 3.13855 0.00010 0.00077 0.00419 0.00495 -3.13968 D5 -0.99899 0.00002 -0.00059 0.00192 0.00134 -0.99765 D6 1.01542 0.00003 0.00007 0.00041 0.00048 1.01589 D7 -3.13587 0.00015 -0.00003 0.00321 0.00319 -3.13269 D8 2.14967 -0.00016 -0.00182 -0.00631 -0.00813 2.14155 D9 -2.11911 -0.00015 -0.00116 -0.00782 -0.00899 -2.12810 D10 0.01279 -0.00003 -0.00126 -0.00502 -0.00628 0.00651 D11 -1.02253 0.00022 -0.00789 0.01557 0.00767 -1.01486 D12 1.01372 -0.00026 -0.00774 0.00952 0.00178 1.01550 D13 3.13943 -0.00008 -0.00805 0.01093 0.00287 -3.14088 D14 3.13495 0.00004 -0.00758 0.01415 0.00657 3.14152 D15 -1.11198 -0.00044 -0.00743 0.00810 0.00068 -1.11130 D16 1.01372 -0.00026 -0.00774 0.00952 0.00178 1.01550 D17 1.09869 0.00051 -0.00772 0.02020 0.01247 1.11116 D18 3.13495 0.00004 -0.00758 0.01415 0.00657 3.14152 D19 -1.02253 0.00022 -0.00789 0.01557 0.00767 -1.01486 D20 -3.13587 0.00015 -0.00003 0.00321 0.00319 -3.13269 D21 0.01279 -0.00003 -0.00126 -0.00502 -0.00628 0.00651 D22 1.01542 0.00003 0.00007 0.00041 0.00048 1.01589 D23 -2.11911 -0.00015 -0.00116 -0.00782 -0.00899 -2.12810 D24 -0.99899 0.00002 -0.00059 0.00192 0.00134 -0.99765 D25 2.14967 -0.00016 -0.00182 -0.00631 -0.00813 2.14155 D26 0.00148 -0.00018 0.00052 -0.00368 -0.00317 -0.00169 D27 3.13855 0.00010 0.00077 0.00419 0.00495 -3.13968 D28 -3.13274 -0.00037 -0.00077 -0.01229 -0.01305 3.13740 D29 0.00434 -0.00009 -0.00051 -0.00442 -0.00493 -0.00059 Item Value Threshold Converged? Maximum Force 0.001162 0.000450 NO RMS Force 0.000384 0.000300 NO Maximum Displacement 0.016928 0.001800 NO RMS Displacement 0.004649 0.001200 NO Predicted change in Energy=-2.969338D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602396 -1.868902 0.003746 2 1 0 1.561752 -2.358129 0.012505 3 6 0 -0.485985 -2.609307 -0.003492 4 1 0 -1.474256 -2.192565 -0.008559 5 1 0 -0.427925 -3.681172 -0.001328 6 6 0 0.679473 -0.356684 0.004232 7 1 0 1.247584 -0.043609 0.875949 8 1 0 1.247665 -0.043630 -0.867652 9 6 0 -0.679473 0.356684 0.004232 10 1 0 -1.247665 0.043630 -0.867652 11 1 0 -1.247584 0.043609 0.875949 12 6 0 -0.602396 1.868902 0.003746 13 1 0 -1.561752 2.358129 0.012505 14 6 0 0.485985 2.609307 -0.003492 15 1 0 1.474256 2.192565 -0.008559 16 1 0 0.427925 3.681172 -0.001328 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076933 0.000000 3 C 1.316369 2.063147 0.000000 4 H 2.101760 3.040592 1.072557 0.000000 5 H 2.084685 2.389446 1.073439 1.819564 0.000000 6 C 1.514181 2.187297 2.536270 2.830049 3.504081 7 H 2.123370 2.490228 3.218926 3.578936 4.099855 8 H 2.123046 2.496044 3.214812 3.572789 4.097540 9 C 2.568350 3.520422 2.972305 2.670303 4.045688 10 H 2.799971 3.799467 2.892232 2.406233 3.911092 11 H 2.800154 3.795557 2.896794 2.415411 3.913496 12 C 3.927175 4.748832 4.479727 4.154011 5.552818 13 H 4.748832 5.656798 5.082612 4.551584 6.144828 14 C 4.479727 5.082612 5.308357 5.186574 6.356522 15 H 4.154011 4.551584 5.186574 5.284231 6.174070 16 H 5.552818 6.144828 6.356522 6.174070 7.411923 6 7 8 9 10 6 C 0.000000 7 H 1.086579 0.000000 8 H 1.086751 1.743601 0.000000 9 C 1.534806 2.152597 2.152742 0.000000 10 H 2.152742 3.045328 2.496855 1.086751 0.000000 11 H 2.152597 2.496692 3.045328 1.086579 1.743601 12 C 2.568350 2.800154 2.799971 1.514181 2.123046 13 H 3.520422 3.795557 3.799467 2.187297 2.496044 14 C 2.972305 2.896794 2.892232 2.536270 3.214812 15 H 2.670303 2.415411 2.406233 2.830049 3.572789 16 H 4.045688 3.913496 3.911092 3.504081 4.097540 11 12 13 14 15 11 H 0.000000 12 C 2.123370 0.000000 13 H 2.490228 1.076933 0.000000 14 C 3.218926 1.316369 2.063147 0.000000 15 H 3.578936 2.101760 3.040592 1.072557 0.000000 16 H 4.099855 2.084685 2.389446 1.073439 1.819564 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410771 1.920141 -0.002101 2 1 0 0.176378 2.822894 -0.010860 3 6 0 -1.723438 2.018520 0.005137 4 1 0 -2.371821 1.164148 0.010204 5 1 0 -2.208097 2.976316 0.002973 6 6 0 0.410771 0.648209 -0.002588 7 1 0 1.059320 0.660462 -0.874304 8 1 0 1.059380 0.660520 0.869297 9 6 0 -0.410771 -0.648209 -0.002588 10 1 0 -1.059380 -0.660520 0.869297 11 1 0 -1.059320 -0.660462 -0.874304 12 6 0 0.410771 -1.920141 -0.002101 13 1 0 -0.176378 -2.822894 -0.010860 14 6 0 1.723438 -2.018520 0.005137 15 1 0 2.371821 -1.164148 0.010204 16 1 0 2.208097 -2.976316 0.002973 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3660159 1.6758259 1.4868308 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1764257843 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Opt Anti 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000420 Ang= 0.05 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689067874 A.U. after 9 cycles NFock= 9 Conv=0.36D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000386888 0.000094852 0.000250938 2 1 -0.000086459 0.000029862 -0.000177991 3 6 -0.000167026 -0.000033170 0.000259649 4 1 0.000020138 -0.000020339 -0.000150707 5 1 -0.000026657 0.000026985 -0.000081460 6 6 -0.000166366 0.000046462 -0.000183411 7 1 0.000089034 -0.000057845 0.000068284 8 1 0.000071413 -0.000059928 0.000014698 9 6 0.000166366 -0.000046462 -0.000183411 10 1 -0.000071413 0.000059928 0.000014698 11 1 -0.000089034 0.000057845 0.000068284 12 6 -0.000386888 -0.000094852 0.000250938 13 1 0.000086459 -0.000029862 -0.000177991 14 6 0.000167026 0.000033170 0.000259649 15 1 -0.000020138 0.000020339 -0.000150707 16 1 0.000026657 -0.000026985 -0.000081460 ------------------------------------------------------------------- Cartesian Forces: Max 0.000386888 RMS 0.000141132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000170835 RMS 0.000074041 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -2.54D-05 DEPred=-2.97D-05 R= 8.54D-01 TightC=F SS= 1.41D+00 RLast= 3.73D-02 DXNew= 1.4270D+00 1.1204D-01 Trust test= 8.54D-01 RLast= 3.73D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 0 0 Eigenvalues --- 0.00433 0.00649 0.00678 0.01719 0.01921 Eigenvalues --- 0.03153 0.03199 0.03199 0.03717 0.03826 Eigenvalues --- 0.03879 0.05175 0.05297 0.09529 0.09715 Eigenvalues --- 0.13058 0.13113 0.15912 0.16000 0.16000 Eigenvalues --- 0.16000 0.16073 0.16137 0.21078 0.21990 Eigenvalues --- 0.22000 0.24577 0.27540 0.31468 0.34666 Eigenvalues --- 0.35178 0.35342 0.35551 0.36209 0.36352 Eigenvalues --- 0.36468 0.36657 0.36810 0.36813 0.38238 Eigenvalues --- 0.62822 0.62915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-1.18906243D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.86527 0.12771 0.00702 Iteration 1 RMS(Cart)= 0.00225753 RMS(Int)= 0.00000363 Iteration 2 RMS(Cart)= 0.00000540 RMS(Int)= 0.00000089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000089 ClnCor: largest displacement from symmetrization is 1.05D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03511 -0.00009 0.00000 -0.00021 -0.00021 2.03489 R2 2.48758 0.00016 -0.00005 0.00029 0.00024 2.48781 R3 2.86139 -0.00010 -0.00033 0.00025 -0.00009 2.86130 R4 2.02684 -0.00003 0.00003 -0.00011 -0.00008 2.02676 R5 2.02851 -0.00003 0.00000 -0.00007 -0.00007 2.02844 R6 2.05334 0.00008 -0.00008 0.00034 0.00026 2.05360 R7 2.05366 0.00001 0.00004 -0.00002 0.00002 2.05368 R8 2.90036 0.00009 0.00024 -0.00021 0.00003 2.90039 R9 2.05366 0.00001 0.00004 -0.00002 0.00002 2.05368 R10 2.05334 0.00008 -0.00008 0.00034 0.00026 2.05360 R11 2.86139 -0.00010 -0.00033 0.00025 -0.00009 2.86130 R12 2.03511 -0.00009 0.00000 -0.00021 -0.00021 2.03489 R13 2.48758 0.00016 -0.00005 0.00029 0.00024 2.48781 R14 2.02684 -0.00003 0.00003 -0.00011 -0.00008 2.02676 R15 2.02851 -0.00003 0.00000 -0.00007 -0.00007 2.02844 A1 2.07267 0.00006 0.00020 -0.00010 0.00010 2.07277 A2 1.99143 0.00009 -0.00053 0.00118 0.00066 1.99209 A3 2.21908 -0.00015 0.00032 -0.00108 -0.00076 2.21832 A4 2.14518 0.00000 0.00017 -0.00025 -0.00009 2.14509 A5 2.11403 0.00003 -0.00018 0.00043 0.00024 2.11427 A6 2.02398 -0.00002 0.00002 -0.00016 -0.00015 2.02383 A7 1.89086 -0.00008 -0.00016 -0.00058 -0.00074 1.89012 A8 1.89025 -0.00003 -0.00029 0.00016 -0.00014 1.89011 A9 2.00327 0.00000 -0.00050 0.00086 0.00036 2.00363 A10 1.86218 -0.00002 0.00038 -0.00080 -0.00041 1.86177 A11 1.90606 0.00008 0.00049 -0.00020 0.00029 1.90635 A12 1.90608 0.00006 0.00014 0.00042 0.00057 1.90665 A13 1.90608 0.00006 0.00014 0.00042 0.00057 1.90665 A14 1.90606 0.00008 0.00049 -0.00020 0.00029 1.90635 A15 2.00327 0.00000 -0.00050 0.00086 0.00036 2.00363 A16 1.86218 -0.00002 0.00038 -0.00080 -0.00041 1.86177 A17 1.89025 -0.00003 -0.00029 0.00016 -0.00014 1.89011 A18 1.89086 -0.00008 -0.00016 -0.00058 -0.00074 1.89012 A19 1.99143 0.00009 -0.00053 0.00118 0.00066 1.99209 A20 2.21908 -0.00015 0.00032 -0.00108 -0.00076 2.21832 A21 2.07267 0.00006 0.00020 -0.00010 0.00010 2.07277 A22 2.14518 0.00000 0.00017 -0.00025 -0.00009 2.14509 A23 2.11403 0.00003 -0.00018 0.00043 0.00024 2.11427 A24 2.02398 -0.00002 0.00002 -0.00016 -0.00015 2.02383 D1 3.13740 0.00017 0.00165 0.00297 0.00461 -3.14117 D2 -0.00059 -0.00003 0.00059 -0.00070 -0.00011 -0.00069 D3 -0.00169 0.00009 0.00050 0.00049 0.00099 -0.00070 D4 -3.13968 -0.00011 -0.00056 -0.00318 -0.00373 3.13977 D5 -0.99765 -0.00002 -0.00026 -0.00386 -0.00412 -1.00177 D6 1.01589 -0.00010 -0.00005 -0.00501 -0.00507 1.01082 D7 -3.13269 -0.00006 -0.00043 -0.00376 -0.00419 -3.13688 D8 2.14155 0.00006 0.00083 -0.00147 -0.00064 2.14091 D9 -2.12810 -0.00002 0.00104 -0.00263 -0.00159 -2.12969 D10 0.00651 0.00002 0.00067 -0.00137 -0.00071 0.00580 D11 -1.01486 -0.00004 -0.00217 -0.00046 -0.00262 -1.01749 D12 1.01550 0.00001 -0.00135 -0.00128 -0.00264 1.01286 D13 -3.14088 -0.00004 -0.00155 -0.00158 -0.00313 3.13917 D14 3.14152 0.00000 -0.00198 -0.00016 -0.00213 3.13939 D15 -1.11130 0.00005 -0.00116 -0.00098 -0.00215 -1.11345 D16 1.01550 0.00001 -0.00135 -0.00128 -0.00264 1.01286 D17 1.11116 -0.00004 -0.00279 0.00067 -0.00212 1.10904 D18 3.14152 0.00000 -0.00198 -0.00016 -0.00213 3.13939 D19 -1.01486 -0.00004 -0.00217 -0.00046 -0.00262 -1.01749 D20 -3.13269 -0.00006 -0.00043 -0.00376 -0.00419 -3.13688 D21 0.00651 0.00002 0.00067 -0.00137 -0.00071 0.00580 D22 1.01589 -0.00010 -0.00005 -0.00501 -0.00507 1.01082 D23 -2.12810 -0.00002 0.00104 -0.00263 -0.00159 -2.12969 D24 -0.99765 -0.00002 -0.00026 -0.00386 -0.00412 -1.00177 D25 2.14155 0.00006 0.00083 -0.00147 -0.00064 2.14091 D26 -0.00169 0.00009 0.00050 0.00049 0.00099 -0.00070 D27 -3.13968 -0.00011 -0.00056 -0.00318 -0.00373 3.13977 D28 3.13740 0.00017 0.00165 0.00297 0.00461 -3.14117 D29 -0.00059 -0.00003 0.00059 -0.00070 -0.00011 -0.00069 Item Value Threshold Converged? Maximum Force 0.000171 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.006408 0.001800 NO RMS Displacement 0.002258 0.001200 NO Predicted change in Energy=-2.666347D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603006 -1.868869 0.004496 2 1 0 1.562164 -2.358294 0.009114 3 6 0 -0.485759 -2.608954 -0.000186 4 1 0 -1.473805 -2.191785 -0.005286 5 1 0 -0.428329 -3.680821 -0.000094 6 6 0 0.679489 -0.356668 0.002832 7 1 0 1.248339 -0.042900 0.873987 8 1 0 1.247712 -0.044778 -0.869462 9 6 0 -0.679489 0.356668 0.002832 10 1 0 -1.247712 0.044778 -0.869462 11 1 0 -1.248339 0.042900 0.873987 12 6 0 -0.603006 1.868869 0.004496 13 1 0 -1.562164 2.358294 0.009114 14 6 0 0.485759 2.608954 -0.000186 15 1 0 1.473805 2.191785 -0.005286 16 1 0 0.428329 3.680821 -0.000094 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076819 0.000000 3 C 1.316494 2.063226 0.000000 4 H 2.101788 3.040565 1.072516 0.000000 5 H 2.084908 2.389817 1.073404 1.819415 0.000000 6 C 1.514136 2.187615 2.535864 2.829204 3.503893 7 H 2.122884 2.491494 3.218060 3.577834 4.099964 8 H 2.122912 2.494621 3.214897 3.572547 4.097038 9 C 2.568621 3.520804 2.971945 2.669385 4.045294 10 H 2.801965 3.800270 2.894565 2.408346 3.912451 11 H 2.799707 3.796401 2.894484 2.412006 3.911844 12 C 3.927488 4.749410 4.479361 4.152987 5.552440 13 H 4.749410 5.657528 5.082547 4.550960 6.144637 14 C 4.479361 5.082547 5.307581 5.185269 6.355850 15 H 4.152987 4.550960 5.185269 5.282432 6.172977 16 H 5.552440 6.144637 6.355850 6.172977 7.411317 6 7 8 9 10 6 C 0.000000 7 H 1.086716 0.000000 8 H 1.086760 1.743450 0.000000 9 C 1.534820 2.152926 2.153174 0.000000 10 H 2.153174 3.045911 2.497031 1.086760 0.000000 11 H 2.152926 2.498152 3.045911 1.086716 1.743450 12 C 2.568621 2.799707 2.801965 1.514136 2.122912 13 H 3.520804 3.796401 3.800270 2.187615 2.494621 14 C 2.971945 2.894484 2.894565 2.535864 3.214897 15 H 2.669385 2.412006 2.408346 2.829204 3.572547 16 H 4.045294 3.911844 3.912451 3.503893 4.097038 11 12 13 14 15 11 H 0.000000 12 C 2.122884 0.000000 13 H 2.491494 1.076819 0.000000 14 C 3.218060 1.316494 2.063226 0.000000 15 H 3.577834 2.101788 3.040565 1.072516 0.000000 16 H 4.099964 2.084908 2.389817 1.073404 1.819415 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410650 1.920327 -0.002274 2 1 0 0.176029 2.823282 -0.006892 3 6 0 -1.723512 2.017947 0.002408 4 1 0 -2.371297 1.163174 0.007508 5 1 0 -2.208929 2.975322 0.002316 6 6 0 0.410650 0.648293 -0.000610 7 1 0 1.060183 0.660457 -0.871765 8 1 0 1.058702 0.661772 0.871684 9 6 0 -0.410650 -0.648293 -0.000610 10 1 0 -1.058702 -0.661772 0.871684 11 1 0 -1.060183 -0.660457 -0.871765 12 6 0 0.410650 -1.920327 -0.002274 13 1 0 -0.176029 -2.823282 -0.006892 14 6 0 1.723512 -2.017947 0.002408 15 1 0 2.371297 -1.163174 0.007508 16 1 0 2.208929 -2.975322 0.002316 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3619376 1.6761543 1.4870069 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1783965530 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Opt Anti 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000071 Ang= -0.01 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689070097 A.U. after 9 cycles NFock= 9 Conv=0.27D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000024827 0.000009786 -0.000084115 2 1 -0.000011488 0.000040908 -0.000005609 3 6 -0.000011173 0.000005225 -0.000062965 4 1 -0.000000679 -0.000004817 0.000015901 5 1 0.000000138 -0.000000569 0.000061432 6 6 0.000057693 0.000056120 0.000064504 7 1 -0.000000285 0.000002357 0.000017188 8 1 0.000004743 -0.000026324 -0.000006336 9 6 -0.000057693 -0.000056120 0.000064504 10 1 -0.000004743 0.000026324 -0.000006336 11 1 0.000000285 -0.000002357 0.000017188 12 6 0.000024827 -0.000009786 -0.000084115 13 1 0.000011488 -0.000040908 -0.000005609 14 6 0.000011173 -0.000005225 -0.000062965 15 1 0.000000679 0.000004817 0.000015901 16 1 -0.000000138 0.000000569 0.000061432 ------------------------------------------------------------------- Cartesian Forces: Max 0.000084115 RMS 0.000035052 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000068285 RMS 0.000025867 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= -2.22D-06 DEPred=-2.67D-06 R= 8.34D-01 TightC=F SS= 1.41D+00 RLast= 1.61D-02 DXNew= 1.4270D+00 4.8426D-02 Trust test= 8.34D-01 RLast= 1.61D-02 DXMaxT set to 8.49D-01 ITU= 1 1 1 1 0 0 Eigenvalues --- 0.00433 0.00591 0.00649 0.01718 0.02000 Eigenvalues --- 0.03199 0.03199 0.03266 0.03823 0.03838 Eigenvalues --- 0.04636 0.05245 0.05294 0.09292 0.09721 Eigenvalues --- 0.13060 0.13161 0.15921 0.16000 0.16000 Eigenvalues --- 0.16000 0.16087 0.16319 0.21398 0.21989 Eigenvalues --- 0.22000 0.24307 0.27675 0.31468 0.34740 Eigenvalues --- 0.35178 0.35283 0.35551 0.36231 0.36264 Eigenvalues --- 0.36352 0.36657 0.36810 0.36810 0.38634 Eigenvalues --- 0.62539 0.62915 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-1.42517500D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.81955 0.15336 0.02602 0.00106 Iteration 1 RMS(Cart)= 0.00113155 RMS(Int)= 0.00000070 Iteration 2 RMS(Cart)= 0.00000101 RMS(Int)= 0.00000017 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000017 ClnCor: largest displacement from symmetrization is 1.54D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03489 -0.00003 0.00004 -0.00013 -0.00009 2.03480 R2 2.48781 0.00001 -0.00005 0.00010 0.00005 2.48786 R3 2.86130 -0.00005 -0.00005 -0.00004 -0.00009 2.86121 R4 2.02676 0.00000 0.00002 -0.00004 -0.00002 2.02674 R5 2.02844 0.00000 0.00001 -0.00002 -0.00001 2.02843 R6 2.05360 0.00001 -0.00006 0.00012 0.00006 2.05365 R7 2.05368 0.00000 0.00001 -0.00001 0.00000 2.05368 R8 2.90039 -0.00003 0.00004 -0.00008 -0.00004 2.90035 R9 2.05368 0.00000 0.00001 -0.00001 0.00000 2.05368 R10 2.05360 0.00001 -0.00006 0.00012 0.00006 2.05365 R11 2.86130 -0.00005 -0.00005 -0.00004 -0.00009 2.86121 R12 2.03489 -0.00003 0.00004 -0.00013 -0.00009 2.03480 R13 2.48781 0.00001 -0.00005 0.00010 0.00005 2.48786 R14 2.02676 0.00000 0.00002 -0.00004 -0.00002 2.02674 R15 2.02844 0.00000 0.00001 -0.00002 -0.00001 2.02843 A1 2.07277 0.00002 0.00002 0.00008 0.00010 2.07287 A2 1.99209 -0.00004 -0.00022 0.00012 -0.00010 1.99198 A3 2.21832 0.00002 0.00020 -0.00020 0.00000 2.21833 A4 2.14509 0.00001 0.00005 -0.00002 0.00003 2.14512 A5 2.11427 0.00000 -0.00008 0.00009 0.00001 2.11428 A6 2.02383 0.00000 0.00003 -0.00007 -0.00004 2.02379 A7 1.89012 0.00003 0.00010 -0.00001 0.00009 1.89021 A8 1.89011 0.00000 -0.00004 -0.00023 -0.00026 1.88985 A9 2.00363 -0.00007 -0.00017 -0.00001 -0.00018 2.00346 A10 1.86177 0.00000 0.00015 -0.00005 0.00010 1.86186 A11 1.90635 0.00002 0.00005 0.00015 0.00019 1.90655 A12 1.90665 0.00003 -0.00007 0.00015 0.00007 1.90672 A13 1.90665 0.00003 -0.00007 0.00015 0.00007 1.90672 A14 1.90635 0.00002 0.00005 0.00015 0.00019 1.90655 A15 2.00363 -0.00007 -0.00017 -0.00001 -0.00018 2.00346 A16 1.86177 0.00000 0.00015 -0.00005 0.00010 1.86186 A17 1.89011 0.00000 -0.00004 -0.00023 -0.00026 1.88985 A18 1.89012 0.00003 0.00010 -0.00001 0.00009 1.89021 A19 1.99209 -0.00004 -0.00022 0.00012 -0.00010 1.99198 A20 2.21832 0.00002 0.00020 -0.00020 0.00000 2.21833 A21 2.07277 0.00002 0.00002 0.00008 0.00010 2.07287 A22 2.14509 0.00001 0.00005 -0.00002 0.00003 2.14512 A23 2.11427 0.00000 -0.00008 0.00009 0.00001 2.11428 A24 2.02383 0.00000 0.00003 -0.00007 -0.00004 2.02379 D1 -3.14117 -0.00003 -0.00050 0.00013 -0.00037 -3.14154 D2 -0.00069 0.00004 0.00014 0.00065 0.00079 0.00010 D3 -0.00070 0.00000 -0.00008 0.00045 0.00036 -0.00034 D4 3.13977 0.00007 0.00056 0.00097 0.00153 3.14130 D5 -1.00177 0.00000 0.00069 -0.00179 -0.00109 -1.00286 D6 1.01082 0.00001 0.00090 -0.00197 -0.00107 1.00975 D7 -3.13688 0.00000 0.00067 -0.00196 -0.00129 -3.13817 D8 2.14091 -0.00002 0.00030 -0.00209 -0.00180 2.13911 D9 -2.12969 -0.00001 0.00050 -0.00228 -0.00177 -2.13146 D10 0.00580 -0.00003 0.00027 -0.00227 -0.00200 0.00380 D11 -1.01749 0.00000 0.00009 0.00063 0.00073 -1.01676 D12 1.01286 0.00002 0.00026 0.00074 0.00099 1.01386 D13 3.13917 0.00003 0.00031 0.00082 0.00114 3.14031 D14 3.13939 -0.00001 0.00004 0.00054 0.00059 3.13998 D15 -1.11345 0.00001 0.00021 0.00065 0.00085 -1.11260 D16 1.01286 0.00002 0.00026 0.00074 0.00099 1.01386 D17 1.10904 -0.00003 -0.00012 0.00044 0.00032 1.10936 D18 3.13939 -0.00001 0.00004 0.00054 0.00059 3.13998 D19 -1.01749 0.00000 0.00009 0.00063 0.00073 -1.01676 D20 -3.13688 0.00000 0.00067 -0.00196 -0.00129 -3.13817 D21 0.00580 -0.00003 0.00027 -0.00227 -0.00200 0.00380 D22 1.01082 0.00001 0.00090 -0.00197 -0.00107 1.00975 D23 -2.12969 -0.00001 0.00050 -0.00228 -0.00177 -2.13146 D24 -1.00177 0.00000 0.00069 -0.00179 -0.00109 -1.00286 D25 2.14091 -0.00002 0.00030 -0.00209 -0.00180 2.13911 D26 -0.00070 0.00000 -0.00008 0.00045 0.00036 -0.00034 D27 3.13977 0.00007 0.00056 0.00097 0.00153 3.14130 D28 -3.14117 -0.00003 -0.00050 0.00013 -0.00037 -3.14154 D29 -0.00069 0.00004 0.00014 0.00065 0.00079 0.00010 Item Value Threshold Converged? Maximum Force 0.000068 0.000450 YES RMS Force 0.000026 0.000300 YES Maximum Displacement 0.004271 0.001800 NO RMS Displacement 0.001132 0.001200 YES Predicted change in Energy=-3.225038D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.603025 -1.868708 0.003498 2 1 0 1.562184 -2.358033 0.006854 3 6 0 -0.485782 -2.608783 0.000252 4 1 0 -1.473828 -2.191626 -0.003215 5 1 0 -0.428389 -3.680647 0.001000 6 6 0 0.679536 -0.356556 0.002615 7 1 0 1.248339 -0.043145 0.873965 8 1 0 1.247833 -0.044502 -0.869568 9 6 0 -0.679536 0.356556 0.002615 10 1 0 -1.247833 0.044502 -0.869568 11 1 0 -1.248339 0.043145 0.873965 12 6 0 -0.603025 1.868708 0.003498 13 1 0 -1.562184 2.358033 0.006854 14 6 0 0.485782 2.608783 0.000252 15 1 0 1.473828 2.191626 -0.003215 16 1 0 0.428389 3.680647 0.001000 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076771 0.000000 3 C 1.316519 2.063271 0.000000 4 H 2.101818 3.040586 1.072505 0.000000 5 H 2.084933 2.389922 1.073400 1.819380 0.000000 6 C 1.514086 2.187463 2.535842 2.829221 3.503866 7 H 2.122928 2.491804 3.217615 3.577095 4.099379 8 H 2.122675 2.493863 3.215206 3.573255 4.097458 9 C 2.568417 3.520557 2.971664 2.669114 4.045008 10 H 2.801481 3.799538 2.894345 2.408716 3.912303 11 H 2.800079 3.796917 2.894407 2.411326 3.911651 12 C 3.927192 4.749050 4.479027 4.152669 5.552103 13 H 4.749050 5.657115 5.082120 4.550528 6.144199 14 C 4.479027 5.082120 5.307253 5.184980 6.355521 15 H 4.152669 4.550528 5.184980 5.282194 6.172685 16 H 5.552103 6.144199 6.355521 6.172685 7.410987 6 7 8 9 10 6 C 0.000000 7 H 1.086745 0.000000 8 H 1.086758 1.743534 0.000000 9 C 1.534798 2.153071 2.153208 0.000000 10 H 2.153208 3.046058 2.497254 1.086758 0.000000 11 H 2.153071 2.498168 3.046058 1.086745 1.743534 12 C 2.568417 2.800079 2.801481 1.514086 2.122675 13 H 3.520557 3.796917 3.799538 2.187463 2.493863 14 C 2.971664 2.894407 2.894345 2.535842 3.215206 15 H 2.669114 2.411326 2.408716 2.829221 3.573255 16 H 4.045008 3.911651 3.912303 3.503866 4.097458 11 12 13 14 15 11 H 0.000000 12 C 2.122928 0.000000 13 H 2.491804 1.076771 0.000000 14 C 3.217615 1.316519 2.063271 0.000000 15 H 3.577095 2.101818 3.040586 1.072505 0.000000 16 H 4.099379 2.084933 2.389922 1.073400 1.819380 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410697 1.920166 -0.001445 2 1 0 0.175966 2.823079 -0.004800 3 6 0 -1.723597 2.017659 0.001801 4 1 0 -2.371325 1.162847 0.005268 5 1 0 -2.209117 2.974976 0.001053 6 6 0 0.410697 0.648251 -0.000561 7 1 0 1.060010 0.660749 -0.871912 8 1 0 1.058895 0.661673 0.871622 9 6 0 -0.410697 -0.648251 -0.000561 10 1 0 -1.058895 -0.661673 0.871622 11 1 0 -1.060010 -0.660749 -0.871912 12 6 0 0.410697 -1.920166 -0.001445 13 1 0 -0.175966 -2.823079 -0.004800 14 6 0 1.723597 -2.017659 0.001801 15 1 0 2.371325 -1.162847 0.005268 16 1 0 2.209117 -2.974976 0.001053 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3610132 1.6764002 1.4871850 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1844306810 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Opt Anti 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000035 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689070483 A.U. after 7 cycles NFock= 7 Conv=0.97D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000065441 -0.000017950 -0.000007444 2 1 0.000011101 0.000005232 -0.000004852 3 6 0.000026468 0.000011500 0.000015646 4 1 -0.000004425 0.000002019 0.000001601 5 1 0.000004965 -0.000004099 -0.000002067 6 6 0.000032650 0.000011769 -0.000006248 7 1 -0.000016838 -0.000009187 -0.000000033 8 1 -0.000002415 0.000016523 0.000003396 9 6 -0.000032650 -0.000011769 -0.000006248 10 1 0.000002415 -0.000016523 0.000003396 11 1 0.000016838 0.000009187 -0.000000033 12 6 0.000065441 0.000017950 -0.000007444 13 1 -0.000011101 -0.000005232 -0.000004852 14 6 -0.000026468 -0.000011500 0.000015646 15 1 0.000004425 -0.000002019 0.000001601 16 1 -0.000004965 0.000004099 -0.000002067 ------------------------------------------------------------------- Cartesian Forces: Max 0.000065441 RMS 0.000018127 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027669 RMS 0.000010433 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= -3.85D-07 DEPred=-3.23D-07 R= 1.19D+00 Trust test= 1.19D+00 RLast= 6.44D-03 DXMaxT set to 8.49D-01 ITU= 0 1 1 1 1 0 0 Eigenvalues --- 0.00285 0.00521 0.00649 0.01719 0.01975 Eigenvalues --- 0.03199 0.03199 0.03393 0.03824 0.03900 Eigenvalues --- 0.05083 0.05174 0.05294 0.09661 0.09720 Eigenvalues --- 0.13059 0.13717 0.15974 0.16000 0.16000 Eigenvalues --- 0.16000 0.16104 0.16202 0.21309 0.21989 Eigenvalues --- 0.22000 0.24395 0.27576 0.31468 0.34711 Eigenvalues --- 0.35178 0.35368 0.35551 0.36242 0.36352 Eigenvalues --- 0.36657 0.36746 0.36810 0.36878 0.39488 Eigenvalues --- 0.62915 0.63544 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-2.51348093D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.32847 -0.29112 -0.03061 -0.00641 -0.00033 Iteration 1 RMS(Cart)= 0.00154735 RMS(Int)= 0.00000121 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000006 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000006 ClnCor: largest displacement from symmetrization is 1.87D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03480 0.00001 -0.00004 0.00002 -0.00002 2.03478 R2 2.48786 -0.00003 0.00003 -0.00005 -0.00002 2.48784 R3 2.86121 0.00000 -0.00002 0.00003 0.00001 2.86122 R4 2.02674 0.00000 -0.00001 0.00001 0.00000 2.02674 R5 2.02843 0.00000 -0.00001 0.00001 0.00001 2.02844 R6 2.05365 -0.00001 0.00003 -0.00003 0.00000 2.05365 R7 2.05368 0.00000 0.00000 0.00000 0.00000 2.05367 R8 2.90035 -0.00002 -0.00002 -0.00008 -0.00011 2.90024 R9 2.05368 0.00000 0.00000 0.00000 0.00000 2.05367 R10 2.05365 -0.00001 0.00003 -0.00003 0.00000 2.05365 R11 2.86121 0.00000 -0.00002 0.00003 0.00001 2.86122 R12 2.03480 0.00001 -0.00004 0.00002 -0.00002 2.03478 R13 2.48786 -0.00003 0.00003 -0.00005 -0.00002 2.48784 R14 2.02674 0.00000 -0.00001 0.00001 0.00000 2.02674 R15 2.02843 0.00000 -0.00001 0.00001 0.00001 2.02844 A1 2.07287 0.00000 0.00003 0.00001 0.00003 2.07291 A2 1.99198 -0.00002 0.00002 -0.00012 -0.00010 1.99188 A3 2.21833 0.00003 -0.00004 0.00011 0.00007 2.21840 A4 2.14512 0.00000 0.00000 0.00002 0.00001 2.14513 A5 2.11428 -0.00001 0.00002 -0.00004 -0.00002 2.11426 A6 2.02379 0.00000 -0.00002 0.00002 0.00000 2.02379 A7 1.89021 0.00000 0.00001 -0.00008 -0.00007 1.89013 A8 1.88985 0.00002 -0.00008 0.00023 0.00015 1.89000 A9 2.00346 -0.00001 -0.00002 -0.00008 -0.00010 2.00336 A10 1.86186 0.00000 0.00000 0.00007 0.00007 1.86193 A11 1.90655 0.00001 0.00005 -0.00001 0.00004 1.90658 A12 1.90672 -0.00001 0.00004 -0.00010 -0.00006 1.90666 A13 1.90672 -0.00001 0.00004 -0.00010 -0.00006 1.90666 A14 1.90655 0.00001 0.00005 -0.00001 0.00004 1.90658 A15 2.00346 -0.00001 -0.00002 -0.00008 -0.00010 2.00336 A16 1.86186 0.00000 0.00000 0.00007 0.00007 1.86193 A17 1.88985 0.00002 -0.00008 0.00023 0.00015 1.89000 A18 1.89021 0.00000 0.00001 -0.00008 -0.00007 1.89013 A19 1.99198 -0.00002 0.00002 -0.00012 -0.00010 1.99188 A20 2.21833 0.00003 -0.00004 0.00011 0.00007 2.21840 A21 2.07287 0.00000 0.00003 0.00001 0.00003 2.07291 A22 2.14512 0.00000 0.00000 0.00002 0.00001 2.14513 A23 2.11428 -0.00001 0.00002 -0.00004 -0.00002 2.11426 A24 2.02379 0.00000 -0.00002 0.00002 0.00000 2.02379 D1 -3.14154 0.00000 -0.00003 -0.00003 -0.00006 3.14159 D2 0.00010 0.00000 0.00023 -0.00022 0.00000 0.00010 D3 -0.00034 0.00000 0.00013 0.00015 0.00028 -0.00006 D4 3.14130 0.00000 0.00039 -0.00005 0.00034 -3.14154 D5 -1.00286 -0.00001 -0.00050 -0.00167 -0.00217 -1.00503 D6 1.00975 0.00000 -0.00054 -0.00151 -0.00205 1.00770 D7 -3.13817 -0.00001 -0.00056 -0.00153 -0.00209 -3.14026 D8 2.13911 -0.00001 -0.00066 -0.00183 -0.00249 2.13662 D9 -2.13146 0.00000 -0.00069 -0.00168 -0.00237 -2.13383 D10 0.00380 -0.00001 -0.00072 -0.00170 -0.00241 0.00139 D11 -1.01676 0.00000 0.00025 0.00066 0.00091 -1.01585 D12 1.01386 0.00000 0.00029 0.00068 0.00097 1.01482 D13 3.14031 -0.00001 0.00033 0.00050 0.00083 3.14114 D14 3.13998 0.00001 0.00021 0.00084 0.00105 3.14102 D15 -1.11260 0.00001 0.00025 0.00085 0.00111 -1.11149 D16 1.01386 0.00000 0.00029 0.00068 0.00097 1.01482 D17 1.10936 0.00001 0.00016 0.00082 0.00098 1.11035 D18 3.13998 0.00001 0.00021 0.00084 0.00105 3.14102 D19 -1.01676 0.00000 0.00025 0.00066 0.00091 -1.01585 D20 -3.13817 -0.00001 -0.00056 -0.00153 -0.00209 -3.14026 D21 0.00380 -0.00001 -0.00072 -0.00170 -0.00241 0.00139 D22 1.00975 0.00000 -0.00054 -0.00151 -0.00205 1.00770 D23 -2.13146 0.00000 -0.00069 -0.00168 -0.00237 -2.13383 D24 -1.00286 -0.00001 -0.00050 -0.00167 -0.00217 -1.00503 D25 2.13911 -0.00001 -0.00066 -0.00183 -0.00249 2.13662 D26 -0.00034 0.00000 0.00013 0.00015 0.00028 -0.00006 D27 3.14130 0.00000 0.00039 -0.00005 0.00034 -3.14154 D28 -3.14154 0.00000 -0.00003 -0.00003 -0.00006 3.14159 D29 0.00010 0.00000 0.00023 -0.00022 0.00000 0.00010 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.005996 0.001800 NO RMS Displacement 0.001547 0.001200 NO Predicted change in Energy=-1.159840D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602960 -1.868655 0.002479 2 1 0 1.562144 -2.357916 0.003788 3 6 0 -0.485822 -2.608756 0.001282 4 1 0 -1.473891 -2.191640 -0.000042 5 1 0 -0.428380 -3.680621 0.001691 6 6 0 0.679532 -0.356502 0.002166 7 1 0 1.248121 -0.043506 0.873806 8 1 0 1.247958 -0.043993 -0.869769 9 6 0 -0.679532 0.356502 0.002166 10 1 0 -1.247958 0.043993 -0.869769 11 1 0 -1.248121 0.043506 0.873806 12 6 0 -0.602960 1.868655 0.002479 13 1 0 -1.562144 2.357916 0.003788 14 6 0 0.485822 2.608756 0.001282 15 1 0 1.473891 2.191640 -0.000042 16 1 0 0.428380 3.680621 0.001691 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076760 0.000000 3 C 1.316509 2.063272 0.000000 4 H 2.101818 3.040588 1.072506 0.000000 5 H 2.084918 2.389925 1.073404 1.819385 0.000000 6 C 1.514091 2.187388 2.535882 2.829306 3.503889 7 H 2.122879 2.492396 3.216887 3.575953 4.098761 8 H 2.122788 2.493202 3.216011 3.574532 4.098123 9 C 2.568290 3.520395 2.971578 2.669090 4.044928 10 H 2.800881 3.798545 2.894245 2.409466 3.912020 11 H 2.800371 3.797545 2.894286 2.410490 3.911737 12 C 3.927052 4.748851 4.478943 4.152653 5.552022 13 H 4.748851 5.656877 5.081959 4.550414 6.144050 14 C 4.478943 5.081959 5.307213 5.185005 6.355472 15 H 4.152653 4.550414 5.185005 5.282289 6.172689 16 H 5.552022 6.144050 6.355472 6.172689 7.410933 6 7 8 9 10 6 C 0.000000 7 H 1.086745 0.000000 8 H 1.086757 1.743575 0.000000 9 C 1.534742 2.153047 2.153111 0.000000 10 H 2.153111 3.046000 2.497466 1.086757 0.000000 11 H 2.153047 2.497758 3.046000 1.086745 1.743575 12 C 2.568290 2.800371 2.800881 1.514091 2.122788 13 H 3.520395 3.797545 3.798545 2.187388 2.493202 14 C 2.971578 2.894286 2.894245 2.535882 3.216011 15 H 2.669090 2.410490 2.409466 2.829306 3.574532 16 H 4.044928 3.911737 3.912020 3.503889 4.098123 11 12 13 14 15 11 H 0.000000 12 C 2.122879 0.000000 13 H 2.492396 1.076760 0.000000 14 C 3.216887 1.316509 2.063272 0.000000 15 H 3.575953 2.101818 3.040588 1.072506 0.000000 16 H 4.098761 2.084918 2.389925 1.073404 1.819385 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410723 1.920089 -0.000520 2 1 0 0.175995 2.822958 -0.001830 3 6 0 -1.723614 2.017618 0.000676 4 1 0 -2.371385 1.162832 0.002000 5 1 0 -2.209090 2.974963 0.000267 6 6 0 0.410723 0.648201 -0.000208 7 1 0 1.059642 0.660951 -0.871848 8 1 0 1.059258 0.661291 0.871727 9 6 0 -0.410723 -0.648201 -0.000208 10 1 0 -1.059258 -0.661291 0.871727 11 1 0 -1.059642 -0.660951 -0.871848 12 6 0 0.410723 -1.920089 -0.000520 13 1 0 -0.175995 -2.822958 -0.001830 14 6 0 1.723614 -2.017618 0.000676 15 1 0 2.371385 -1.162832 0.002000 16 1 0 2.209090 -2.974963 0.000267 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3613824 1.6764593 1.4872373 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1871152836 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 4.99D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Opt Anti 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 -0.000003 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689070638 A.U. after 8 cycles NFock= 8 Conv=0.54D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000030279 -0.000003354 0.000004502 2 1 0.000014855 -0.000010190 -0.000002532 3 6 0.000017188 0.000005467 0.000011691 4 1 -0.000003939 0.000002007 0.000000223 5 1 0.000003905 -0.000001105 -0.000006795 6 6 0.000019997 -0.000014764 -0.000012012 7 1 -0.000005304 -0.000006272 -0.000002808 8 1 -0.000002878 0.000004121 0.000007730 9 6 -0.000019997 0.000014764 -0.000012012 10 1 0.000002878 -0.000004121 0.000007730 11 1 0.000005304 0.000006272 -0.000002808 12 6 0.000030279 0.000003354 0.000004502 13 1 -0.000014855 0.000010190 -0.000002532 14 6 -0.000017188 -0.000005467 0.000011691 15 1 0.000003939 -0.000002007 0.000000223 16 1 -0.000003905 0.000001105 -0.000006795 ------------------------------------------------------------------- Cartesian Forces: Max 0.000030279 RMS 0.000010697 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000023187 RMS 0.000007272 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 DE= -1.56D-07 DEPred=-1.16D-07 R= 1.34D+00 Trust test= 1.34D+00 RLast= 8.42D-03 DXMaxT set to 8.49D-01 ITU= 0 0 1 1 1 1 0 0 Eigenvalues --- 0.00186 0.00510 0.00649 0.01719 0.01979 Eigenvalues --- 0.03199 0.03199 0.03486 0.03825 0.03920 Eigenvalues --- 0.05061 0.05214 0.05294 0.09718 0.09843 Eigenvalues --- 0.13059 0.13656 0.15952 0.16000 0.16000 Eigenvalues --- 0.16000 0.16127 0.16304 0.21297 0.21989 Eigenvalues --- 0.22000 0.24222 0.28688 0.31468 0.34817 Eigenvalues --- 0.35178 0.35394 0.35551 0.36223 0.36352 Eigenvalues --- 0.36657 0.36810 0.36817 0.37313 0.39841 Eigenvalues --- 0.62915 0.64401 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-7.83741679D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.51854 -0.58318 0.09020 -0.02033 -0.00523 Iteration 1 RMS(Cart)= 0.00097186 RMS(Int)= 0.00000049 Iteration 2 RMS(Cart)= 0.00000064 RMS(Int)= 0.00000003 ClnCor: largest displacement from symmetrization is 8.25D-12 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03478 0.00002 -0.00001 0.00006 0.00005 2.03483 R2 2.48784 -0.00002 0.00000 -0.00002 -0.00003 2.48781 R3 2.86122 0.00001 0.00002 -0.00001 0.00001 2.86123 R4 2.02674 0.00000 0.00000 0.00002 0.00001 2.02676 R5 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R6 2.05365 -0.00001 0.00001 -0.00001 -0.00001 2.05365 R7 2.05367 -0.00001 0.00000 -0.00003 -0.00003 2.05364 R8 2.90024 0.00002 -0.00006 0.00015 0.00010 2.90034 R9 2.05367 -0.00001 0.00000 -0.00003 -0.00003 2.05364 R10 2.05365 -0.00001 0.00001 -0.00001 -0.00001 2.05365 R11 2.86122 0.00001 0.00002 -0.00001 0.00001 2.86123 R12 2.03478 0.00002 -0.00001 0.00006 0.00005 2.03483 R13 2.48784 -0.00002 0.00000 -0.00002 -0.00003 2.48781 R14 2.02674 0.00000 0.00000 0.00002 0.00001 2.02676 R15 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 A1 2.07291 -0.00001 0.00000 -0.00002 -0.00002 2.07289 A2 1.99188 0.00000 -0.00001 -0.00001 -0.00002 1.99186 A3 2.21840 0.00001 0.00001 0.00003 0.00004 2.21843 A4 2.14513 0.00000 0.00000 0.00002 0.00002 2.14515 A5 2.11426 0.00000 0.00000 -0.00004 -0.00003 2.11423 A6 2.02379 0.00000 0.00000 0.00002 0.00002 2.02381 A7 1.89013 -0.00001 -0.00006 -0.00003 -0.00008 1.89005 A8 1.89000 0.00000 0.00010 -0.00005 0.00005 1.89005 A9 2.00336 0.00001 -0.00001 0.00005 0.00004 2.00340 A10 1.86193 0.00000 0.00000 0.00000 0.00000 1.86193 A11 1.90658 0.00000 -0.00001 0.00004 0.00003 1.90661 A12 1.90666 -0.00001 -0.00003 -0.00001 -0.00004 1.90662 A13 1.90666 -0.00001 -0.00003 -0.00001 -0.00004 1.90662 A14 1.90658 0.00000 -0.00001 0.00004 0.00003 1.90661 A15 2.00336 0.00001 -0.00001 0.00005 0.00004 2.00340 A16 1.86193 0.00000 0.00000 0.00000 0.00000 1.86193 A17 1.89000 0.00000 0.00010 -0.00005 0.00005 1.89005 A18 1.89013 -0.00001 -0.00006 -0.00003 -0.00008 1.89005 A19 1.99188 0.00000 -0.00001 -0.00001 -0.00002 1.99186 A20 2.21840 0.00001 0.00001 0.00003 0.00004 2.21843 A21 2.07291 -0.00001 0.00000 -0.00002 -0.00002 2.07289 A22 2.14513 0.00000 0.00000 0.00002 0.00002 2.14515 A23 2.11426 0.00000 0.00000 -0.00004 -0.00003 2.11423 A24 2.02379 0.00000 0.00000 0.00002 0.00002 2.02381 D1 3.14159 0.00000 0.00004 -0.00006 -0.00001 3.14157 D2 0.00010 -0.00001 -0.00008 -0.00001 -0.00009 0.00001 D3 -0.00006 0.00000 0.00013 -0.00006 0.00007 0.00001 D4 -3.14154 -0.00001 0.00001 -0.00001 0.00000 -3.14155 D5 -1.00503 0.00000 -0.00115 -0.00019 -0.00134 -1.00637 D6 1.00770 0.00000 -0.00112 -0.00024 -0.00136 1.00634 D7 -3.14026 0.00000 -0.00109 -0.00026 -0.00135 3.14158 D8 2.13662 0.00000 -0.00123 -0.00019 -0.00142 2.13520 D9 -2.13383 0.00000 -0.00120 -0.00024 -0.00144 -2.13528 D10 0.00139 0.00000 -0.00117 -0.00026 -0.00143 -0.00004 D11 -1.01585 0.00000 0.00040 0.00007 0.00047 -1.01538 D12 1.01482 0.00000 0.00038 0.00009 0.00047 1.01529 D13 3.14114 0.00000 0.00029 0.00012 0.00041 3.14155 D14 3.14102 0.00000 0.00048 0.00004 0.00053 3.14155 D15 -1.11149 0.00000 0.00047 0.00006 0.00052 -1.11097 D16 1.01482 0.00000 0.00038 0.00009 0.00047 1.01529 D17 1.11035 0.00001 0.00050 0.00003 0.00053 1.11088 D18 3.14102 0.00000 0.00048 0.00004 0.00053 3.14155 D19 -1.01585 0.00000 0.00040 0.00007 0.00047 -1.01538 D20 -3.14026 0.00000 -0.00109 -0.00026 -0.00135 3.14158 D21 0.00139 0.00000 -0.00117 -0.00026 -0.00143 -0.00004 D22 1.00770 0.00000 -0.00112 -0.00024 -0.00136 1.00634 D23 -2.13383 0.00000 -0.00120 -0.00024 -0.00144 -2.13528 D24 -1.00503 0.00000 -0.00115 -0.00019 -0.00134 -1.00637 D25 2.13662 0.00000 -0.00123 -0.00019 -0.00142 2.13520 D26 -0.00006 0.00000 0.00013 -0.00006 0.00007 0.00001 D27 -3.14154 -0.00001 0.00001 -0.00001 0.00000 -3.14155 D28 3.14159 0.00000 0.00004 -0.00006 -0.00001 3.14157 D29 0.00010 -0.00001 -0.00008 -0.00001 -0.00009 0.00001 Item Value Threshold Converged? Maximum Force 0.000023 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.003868 0.001800 NO RMS Displacement 0.000972 0.001200 YES Predicted change in Energy=-2.964195D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602937 -1.868709 0.001905 2 1 0 1.562144 -2.357980 0.001893 3 6 0 -0.485818 -2.608824 0.001971 4 1 0 -1.473910 -2.191742 0.002005 5 1 0 -0.428318 -3.680688 0.002027 6 6 0 0.679535 -0.356552 0.001874 7 1 0 1.248060 -0.043813 0.873643 8 1 0 1.248043 -0.043848 -0.869917 9 6 0 -0.679535 0.356552 0.001874 10 1 0 -1.248043 0.043848 -0.869917 11 1 0 -1.248060 0.043813 0.873643 12 6 0 -0.602937 1.868709 0.001905 13 1 0 -1.562144 2.357980 0.001893 14 6 0 0.485818 2.608824 0.001971 15 1 0 1.473910 2.191742 0.002005 16 1 0 0.428318 3.680688 0.002027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076784 0.000000 3 C 1.316494 2.063267 0.000000 4 H 2.101819 3.040602 1.072513 0.000000 5 H 2.084887 2.389874 1.073405 1.819402 0.000000 6 C 1.514096 2.187398 2.535897 2.829354 3.503886 7 H 2.122819 2.492783 3.216431 3.575259 4.098392 8 H 2.122817 2.492773 3.216452 3.575294 4.098424 9 C 2.568370 3.520484 2.971697 2.669239 4.045049 10 H 2.800728 3.798155 2.894451 2.410213 3.912085 11 H 2.800689 3.798132 2.894358 2.410076 3.911982 12 C 3.927140 4.748945 4.479065 4.152813 5.552144 13 H 4.748945 5.656982 5.082088 4.550577 6.144190 14 C 4.479065 5.082088 5.307347 5.185168 6.355597 15 H 4.152813 4.550577 5.185168 5.282478 6.172836 16 H 5.552144 6.144190 6.355597 6.172836 7.411052 6 7 8 9 10 6 C 0.000000 7 H 1.086742 0.000000 8 H 1.086741 1.743560 0.000000 9 C 1.534792 2.153113 2.153114 0.000000 10 H 2.153114 3.046017 2.497627 1.086741 0.000000 11 H 2.153113 2.497658 3.046017 1.086742 1.743560 12 C 2.568370 2.800689 2.800728 1.514096 2.122817 13 H 3.520484 3.798132 3.798155 2.187398 2.492773 14 C 2.971697 2.894358 2.894451 2.535897 3.216452 15 H 2.669239 2.410076 2.410213 2.829354 3.575294 16 H 4.045049 3.911982 3.912085 3.503886 4.098424 11 12 13 14 15 11 H 0.000000 12 C 2.122819 0.000000 13 H 2.492783 1.076784 0.000000 14 C 3.216431 1.316494 2.063267 0.000000 15 H 3.575259 2.101819 3.040602 1.072513 0.000000 16 H 4.098392 2.084887 2.389874 1.073405 1.819402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410717 1.920135 0.000015 2 1 0 0.176041 2.823008 0.000027 3 6 0 -1.723589 2.017727 -0.000052 4 1 0 -2.371420 1.162976 -0.000085 5 1 0 -2.208988 2.975113 -0.000108 6 6 0 0.410717 0.648234 0.000046 7 1 0 1.059455 0.661158 -0.871724 8 1 0 1.059423 0.661180 0.871837 9 6 0 -0.410717 -0.648234 0.000046 10 1 0 -1.059423 -0.661180 0.871837 11 1 0 -1.059455 -0.661158 -0.871724 12 6 0 0.410717 -1.920135 0.000015 13 1 0 -0.176041 -2.823008 0.000027 14 6 0 1.723589 -2.017727 -0.000052 15 1 0 2.371420 -1.162976 -0.000085 16 1 0 2.208988 -2.975113 -0.000108 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615525 1.6763663 1.4871663 Standard basis: 3-21G (6D, 7F) There are 37 symmetry adapted cartesian basis functions of A symmetry. There are 37 symmetry adapted cartesian basis functions of B symmetry. There are 37 symmetry adapted basis functions of A symmetry. There are 37 symmetry adapted basis functions of B symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.1844581160 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 5.00D-03 NBF= 37 37 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 37 37 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Opt Anti 3.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000012 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) (B) Keep R1 ints in memory in symmetry-blocked form, NReq=5820854. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.689070668 A.U. after 7 cycles NFock= 7 Conv=0.87D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000002776 0.000004066 0.000002073 2 1 0.000000527 -0.000000930 -0.000000584 3 6 -0.000001124 -0.000003251 0.000002174 4 1 0.000000819 0.000000492 -0.000000796 5 1 -0.000000320 -0.000000282 -0.000001640 6 6 -0.000000301 -0.000004205 -0.000000750 7 1 -0.000002080 0.000002146 -0.000000251 8 1 -0.000001618 0.000003792 -0.000000225 9 6 0.000000301 0.000004205 -0.000000750 10 1 0.000001618 -0.000003792 -0.000000225 11 1 0.000002080 -0.000002146 -0.000000251 12 6 0.000002776 -0.000004066 0.000002073 13 1 -0.000000527 0.000000930 -0.000000584 14 6 0.000001124 0.000003251 0.000002174 15 1 -0.000000819 -0.000000492 -0.000000796 16 1 0.000000320 0.000000282 -0.000001640 ------------------------------------------------------------------- Cartesian Forces: Max 0.000004205 RMS 0.000001993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000006934 RMS 0.000001606 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 7 8 9 DE= -2.97D-08 DEPred=-2.96D-08 R= 1.00D+00 Trust test= 1.00D+00 RLast= 5.04D-03 DXMaxT set to 8.49D-01 ITU= 0 0 0 1 1 1 1 0 0 Eigenvalues --- 0.00181 0.00521 0.00649 0.01719 0.01986 Eigenvalues --- 0.03199 0.03199 0.03456 0.03825 0.03930 Eigenvalues --- 0.05002 0.05208 0.05294 0.09719 0.09836 Eigenvalues --- 0.13059 0.13535 0.15965 0.16000 0.16000 Eigenvalues --- 0.16000 0.16136 0.16346 0.21194 0.21989 Eigenvalues --- 0.22000 0.24856 0.28546 0.31468 0.34915 Eigenvalues --- 0.35178 0.35433 0.35551 0.36316 0.36352 Eigenvalues --- 0.36657 0.36810 0.36821 0.37232 0.38914 Eigenvalues --- 0.62915 0.64296 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-4.53837419D-10. DidBck=F Rises=F RFO-DIIS coefs: 0.87097 0.23196 -0.15386 0.04901 0.00191 Iteration 1 RMS(Cart)= 0.00006202 RMS(Int)= 0.00000000 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 3.76D-11 for atom 15. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03483 0.00000 0.00000 0.00001 0.00000 2.03483 R2 2.48781 0.00000 0.00000 0.00000 0.00000 2.48782 R3 2.86123 0.00000 0.00000 -0.00001 0.00000 2.86123 R4 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R5 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 R6 2.05365 0.00000 0.00000 0.00000 0.00000 2.05364 R7 2.05364 0.00000 0.00000 0.00000 0.00000 2.05364 R8 2.90034 -0.00001 -0.00002 0.00001 -0.00002 2.90032 R9 2.05364 0.00000 0.00000 0.00000 0.00000 2.05364 R10 2.05365 0.00000 0.00000 0.00000 0.00000 2.05364 R11 2.86123 0.00000 0.00000 -0.00001 0.00000 2.86123 R12 2.03483 0.00000 0.00000 0.00001 0.00000 2.03483 R13 2.48781 0.00000 0.00000 0.00000 0.00000 2.48782 R14 2.02676 0.00000 0.00000 0.00000 0.00000 2.02675 R15 2.02844 0.00000 0.00000 0.00000 0.00000 2.02844 A1 2.07289 0.00000 0.00000 -0.00001 -0.00001 2.07288 A2 1.99186 0.00000 0.00000 0.00001 0.00000 1.99186 A3 2.21843 0.00000 0.00000 0.00000 0.00001 2.21844 A4 2.14515 0.00000 0.00000 -0.00001 -0.00001 2.14514 A5 2.11423 0.00000 0.00000 0.00000 0.00001 2.11424 A6 2.02381 0.00000 0.00000 0.00000 0.00000 2.02381 A7 1.89005 0.00000 0.00000 0.00002 0.00002 1.89007 A8 1.89005 0.00000 0.00002 0.00000 0.00002 1.89007 A9 2.00340 0.00000 -0.00001 0.00000 -0.00001 2.00339 A10 1.86193 0.00000 0.00000 0.00000 0.00000 1.86193 A11 1.90661 0.00000 -0.00001 -0.00001 -0.00002 1.90660 A12 1.90662 0.00000 -0.00001 -0.00002 -0.00002 1.90660 A13 1.90662 0.00000 -0.00001 -0.00002 -0.00002 1.90660 A14 1.90661 0.00000 -0.00001 -0.00001 -0.00002 1.90660 A15 2.00340 0.00000 -0.00001 0.00000 -0.00001 2.00339 A16 1.86193 0.00000 0.00000 0.00000 0.00000 1.86193 A17 1.89005 0.00000 0.00002 0.00000 0.00002 1.89007 A18 1.89005 0.00000 0.00000 0.00002 0.00002 1.89007 A19 1.99186 0.00000 0.00000 0.00001 0.00000 1.99186 A20 2.21843 0.00000 0.00000 0.00000 0.00001 2.21844 A21 2.07289 0.00000 0.00000 -0.00001 -0.00001 2.07288 A22 2.14515 0.00000 0.00000 -0.00001 -0.00001 2.14514 A23 2.11423 0.00000 0.00000 0.00000 0.00001 2.11424 A24 2.02381 0.00000 0.00000 0.00000 0.00000 2.02381 D1 3.14157 0.00000 0.00001 0.00002 0.00003 -3.14159 D2 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 D3 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D4 -3.14155 0.00000 -0.00003 -0.00001 -0.00004 -3.14159 D5 -1.00637 0.00000 0.00001 -0.00002 -0.00001 -1.00638 D6 1.00634 0.00000 0.00003 -0.00001 0.00002 1.00636 D7 3.14158 0.00000 0.00003 -0.00003 0.00000 3.14158 D8 2.13520 0.00000 0.00002 0.00000 0.00002 2.13522 D9 -2.13528 0.00000 0.00003 0.00001 0.00005 -2.13523 D10 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00001 D11 -1.01538 0.00000 0.00000 0.00006 0.00006 -1.01532 D12 1.01529 0.00000 -0.00001 0.00005 0.00004 1.01534 D13 3.14155 0.00000 -0.00002 0.00008 0.00006 -3.14158 D14 3.14155 0.00000 0.00001 0.00004 0.00005 -3.14159 D15 -1.11097 0.00000 0.00001 0.00002 0.00003 -1.11093 D16 1.01529 0.00000 -0.00001 0.00005 0.00004 1.01534 D17 1.11088 0.00000 0.00002 0.00005 0.00007 1.11095 D18 3.14155 0.00000 0.00001 0.00004 0.00005 -3.14159 D19 -1.01538 0.00000 0.00000 0.00006 0.00006 -1.01532 D20 3.14158 0.00000 0.00003 -0.00003 0.00000 3.14158 D21 -0.00004 0.00000 0.00004 -0.00001 0.00003 -0.00001 D22 1.00634 0.00000 0.00003 -0.00001 0.00002 1.00636 D23 -2.13528 0.00000 0.00003 0.00001 0.00005 -2.13523 D24 -1.00637 0.00000 0.00001 -0.00002 -0.00001 -1.00638 D25 2.13520 0.00000 0.00002 0.00000 0.00002 2.13522 D26 0.00001 0.00000 0.00000 -0.00001 -0.00001 0.00000 D27 -3.14155 0.00000 -0.00003 -0.00001 -0.00004 -3.14159 D28 3.14157 0.00000 0.00001 0.00002 0.00003 -3.14159 D29 0.00001 0.00000 -0.00003 0.00002 -0.00001 0.00000 Item Value Threshold Converged? Maximum Force 0.000007 0.000450 YES RMS Force 0.000002 0.000300 YES Maximum Displacement 0.000207 0.001800 YES RMS Displacement 0.000062 0.001200 YES Predicted change in Energy=-7.434865D-10 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3165 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5141 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0725 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0734 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0867 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5348 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0867 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0867 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5141 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3165 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0725 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.7678 -DE/DX = 0.0 ! ! A2 A(2,1,6) 114.1253 -DE/DX = 0.0 ! ! A3 A(3,1,6) 127.1069 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.9079 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.1365 -DE/DX = 0.0 ! ! A6 A(4,3,5) 115.9557 -DE/DX = 0.0 ! ! A7 A(1,6,7) 108.2919 -DE/DX = 0.0 ! ! A8 A(1,6,8) 108.2919 -DE/DX = 0.0 ! ! A9 A(1,6,9) 114.7862 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.6807 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.241 -DE/DX = 0.0 ! ! A12 A(8,6,9) 109.2411 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.2411 -DE/DX = 0.0 ! ! A14 A(6,9,11) 109.241 -DE/DX = 0.0 ! ! A15 A(6,9,12) 114.7862 -DE/DX = 0.0 ! ! A16 A(10,9,11) 106.6807 -DE/DX = 0.0 ! ! A17 A(10,9,12) 108.2919 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.2919 -DE/DX = 0.0 ! ! A19 A(9,12,13) 114.1253 -DE/DX = 0.0 ! ! A20 A(9,12,14) 127.1069 -DE/DX = 0.0 ! ! A21 A(13,12,14) 118.7678 -DE/DX = 0.0 ! ! A22 A(12,14,15) 122.9079 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.1365 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9557 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -180.0011 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0009 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 0.0005 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.9975 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -57.6607 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 57.6593 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 179.9993 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 122.3377 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -122.3423 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -0.0022 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) -58.177 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 58.1719 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -180.0025 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -180.0025 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -63.6536 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 58.1719 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 63.6486 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -180.0025 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -58.177 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) 179.9993 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) -0.0022 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) 57.6593 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -122.3423 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) -57.6607 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) 122.3377 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) 0.0005 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) -179.9975 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -180.0011 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0009 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.602937 -1.868709 0.001905 2 1 0 1.562144 -2.357980 0.001893 3 6 0 -0.485818 -2.608824 0.001971 4 1 0 -1.473910 -2.191742 0.002005 5 1 0 -0.428318 -3.680688 0.002027 6 6 0 0.679535 -0.356552 0.001874 7 1 0 1.248060 -0.043813 0.873643 8 1 0 1.248043 -0.043848 -0.869917 9 6 0 -0.679535 0.356552 0.001874 10 1 0 -1.248043 0.043848 -0.869917 11 1 0 -1.248060 0.043813 0.873643 12 6 0 -0.602937 1.868709 0.001905 13 1 0 -1.562144 2.357980 0.001893 14 6 0 0.485818 2.608824 0.001971 15 1 0 1.473910 2.191742 0.002005 16 1 0 0.428318 3.680688 0.002027 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076784 0.000000 3 C 1.316494 2.063267 0.000000 4 H 2.101819 3.040602 1.072513 0.000000 5 H 2.084887 2.389874 1.073405 1.819402 0.000000 6 C 1.514096 2.187398 2.535897 2.829354 3.503886 7 H 2.122819 2.492783 3.216431 3.575259 4.098392 8 H 2.122817 2.492773 3.216452 3.575294 4.098424 9 C 2.568370 3.520484 2.971697 2.669239 4.045049 10 H 2.800728 3.798155 2.894451 2.410213 3.912085 11 H 2.800689 3.798132 2.894358 2.410076 3.911982 12 C 3.927140 4.748945 4.479065 4.152813 5.552144 13 H 4.748945 5.656982 5.082088 4.550577 6.144190 14 C 4.479065 5.082088 5.307347 5.185168 6.355597 15 H 4.152813 4.550577 5.185168 5.282478 6.172836 16 H 5.552144 6.144190 6.355597 6.172836 7.411052 6 7 8 9 10 6 C 0.000000 7 H 1.086742 0.000000 8 H 1.086741 1.743560 0.000000 9 C 1.534792 2.153113 2.153114 0.000000 10 H 2.153114 3.046017 2.497627 1.086741 0.000000 11 H 2.153113 2.497658 3.046017 1.086742 1.743560 12 C 2.568370 2.800689 2.800728 1.514096 2.122817 13 H 3.520484 3.798132 3.798155 2.187398 2.492773 14 C 2.971697 2.894358 2.894451 2.535897 3.216452 15 H 2.669239 2.410076 2.410213 2.829354 3.575294 16 H 4.045049 3.911982 3.912085 3.503886 4.098424 11 12 13 14 15 11 H 0.000000 12 C 2.122819 0.000000 13 H 2.492783 1.076784 0.000000 14 C 3.216431 1.316494 2.063267 0.000000 15 H 3.575259 2.101819 3.040602 1.072513 0.000000 16 H 4.098392 2.084887 2.389874 1.073405 1.819402 16 16 H 0.000000 Stoichiometry C6H10 Framework group C2[X(C6H10)] Deg. of freedom 22 Full point group C2 NOp 2 Largest Abelian subgroup C2 NOp 2 Largest concise Abelian subgroup C2 NOp 2 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.410717 1.920135 0.000015 2 1 0 0.176041 2.823008 0.000027 3 6 0 -1.723589 2.017727 -0.000052 4 1 0 -2.371420 1.162976 -0.000085 5 1 0 -2.208988 2.975113 -0.000108 6 6 0 0.410717 0.648234 0.000046 7 1 0 1.059455 0.661158 -0.871724 8 1 0 1.059423 0.661180 0.871837 9 6 0 -0.410717 -0.648234 0.000046 10 1 0 -1.059423 -0.661180 0.871837 11 1 0 -1.059455 -0.661158 -0.871724 12 6 0 0.410717 -1.920135 0.000015 13 1 0 -0.176041 -2.823008 0.000027 14 6 0 1.723589 -2.017727 -0.000052 15 1 0 2.371420 -1.162976 -0.000085 16 1 0 2.208988 -2.975113 -0.000108 --------------------------------------------------------------------- Rotational constants (GHZ): 11.3615525 1.6763663 1.4871663 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (A) Virtual (A) (B) (A) (B) (B) (A) (A) (A) (B) (B) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (B) (B) (B) (A) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17448 -11.17439 -11.16873 -11.16849 -11.15613 Alpha occ. eigenvalues -- -11.15610 -1.10123 -1.05053 -0.97104 -0.88852 Alpha occ. eigenvalues -- -0.76701 -0.72462 -0.66168 -0.62848 -0.62775 Alpha occ. eigenvalues -- -0.57908 -0.57493 -0.51287 -0.49860 -0.48697 Alpha occ. eigenvalues -- -0.45706 -0.36701 -0.35811 Alpha virt. eigenvalues -- 0.19332 0.19658 0.27679 0.28661 0.30996 Alpha virt. eigenvalues -- 0.32067 0.33540 0.34754 0.36335 0.38518 Alpha virt. eigenvalues -- 0.38788 0.40718 0.40768 0.52210 0.52840 Alpha virt. eigenvalues -- 0.58769 0.63456 0.89156 0.89315 0.92651 Alpha virt. eigenvalues -- 0.95010 0.98936 0.99537 1.06351 1.08499 Alpha virt. eigenvalues -- 1.08906 1.09258 1.11361 1.12394 1.12933 Alpha virt. eigenvalues -- 1.19936 1.26698 1.27502 1.32669 1.34246 Alpha virt. eigenvalues -- 1.35923 1.39652 1.39911 1.43164 1.46120 Alpha virt. eigenvalues -- 1.48548 1.51030 1.51820 1.63342 1.65237 Alpha virt. eigenvalues -- 1.73448 1.75683 2.00389 2.02911 2.21540 Alpha virt. eigenvalues -- 2.71088 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.232695 0.404360 0.547286 -0.051207 -0.051214 0.277195 2 H 0.404360 0.462463 -0.044729 0.002247 -0.002738 -0.042504 3 C 0.547286 -0.044729 5.208947 0.399105 0.397390 -0.070122 4 H -0.051207 0.002247 0.399105 0.465836 -0.022283 -0.002793 5 H -0.051214 -0.002738 0.397390 -0.022283 0.465047 0.002532 6 C 0.277195 -0.042504 -0.070122 -0.002793 0.002532 5.433064 7 H -0.048088 -0.000714 0.000963 0.000052 -0.000051 0.384247 8 H -0.048088 -0.000714 0.000963 0.000052 -0.000051 0.384247 9 C -0.068928 0.002377 -0.005776 0.000772 0.000057 0.253795 10 H -0.000252 -0.000004 0.000898 0.000414 -0.000017 -0.043990 11 H -0.000252 -0.000004 0.000898 0.000415 -0.000017 -0.043991 12 C 0.003223 -0.000038 0.000026 0.000024 0.000000 -0.068928 13 H -0.000038 0.000000 0.000003 0.000004 0.000000 0.002377 14 C 0.000026 0.000003 -0.000006 -0.000001 0.000000 -0.005776 15 H 0.000024 0.000004 -0.000001 0.000000 0.000000 0.000772 16 H 0.000000 0.000000 0.000000 0.000000 0.000000 0.000057 7 8 9 10 11 12 1 C -0.048088 -0.048088 -0.068928 -0.000252 -0.000252 0.003223 2 H -0.000714 -0.000714 0.002377 -0.000004 -0.000004 -0.000038 3 C 0.000963 0.000963 -0.005776 0.000898 0.000898 0.000026 4 H 0.000052 0.000052 0.000772 0.000414 0.000415 0.000024 5 H -0.000051 -0.000051 0.000057 -0.000017 -0.000017 0.000000 6 C 0.384247 0.384247 0.253795 -0.043990 -0.043991 -0.068928 7 H 0.508627 -0.029542 -0.043991 0.003388 -0.002965 -0.000252 8 H -0.029542 0.508627 -0.043990 -0.002966 0.003388 -0.000252 9 C -0.043991 -0.043990 5.433064 0.384247 0.384247 0.277195 10 H 0.003388 -0.002966 0.384247 0.508627 -0.029542 -0.048088 11 H -0.002965 0.003388 0.384247 -0.029542 0.508627 -0.048088 12 C -0.000252 -0.000252 0.277195 -0.048088 -0.048088 5.232695 13 H -0.000004 -0.000004 -0.042504 -0.000714 -0.000714 0.404360 14 C 0.000898 0.000898 -0.070122 0.000963 0.000963 0.547286 15 H 0.000415 0.000414 -0.002793 0.000052 0.000052 -0.051207 16 H -0.000017 -0.000017 0.002532 -0.000051 -0.000051 -0.051214 13 14 15 16 1 C -0.000038 0.000026 0.000024 0.000000 2 H 0.000000 0.000003 0.000004 0.000000 3 C 0.000003 -0.000006 -0.000001 0.000000 4 H 0.000004 -0.000001 0.000000 0.000000 5 H 0.000000 0.000000 0.000000 0.000000 6 C 0.002377 -0.005776 0.000772 0.000057 7 H -0.000004 0.000898 0.000415 -0.000017 8 H -0.000004 0.000898 0.000414 -0.000017 9 C -0.042504 -0.070122 -0.002793 0.002532 10 H -0.000714 0.000963 0.000052 -0.000051 11 H -0.000714 0.000963 0.000052 -0.000051 12 C 0.404360 0.547286 -0.051207 -0.051214 13 H 0.462463 -0.044729 0.002247 -0.002738 14 C -0.044729 5.208947 0.399105 0.397390 15 H 0.002247 0.399105 0.465836 -0.022283 16 H -0.002738 0.397390 -0.022283 0.465047 Mulliken charges: 1 1 C -0.196742 2 H 0.219991 3 C -0.435843 4 H 0.207362 5 H 0.211345 6 C -0.460182 7 H 0.227034 8 H 0.227035 9 C -0.460182 10 H 0.227035 11 H 0.227034 12 C -0.196742 13 H 0.219991 14 C -0.435843 15 H 0.207362 16 H 0.211345 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.023249 3 C -0.017136 6 C -0.006113 9 C -0.006113 12 C 0.023249 14 C -0.017136 Electronic spatial extent (au): = 817.1280 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= -0.0001 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.8807 YY= -37.3698 ZZ= -42.4109 XY= 1.2251 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.0065 YY= 1.5173 ZZ= -3.5238 XY= 1.2251 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0004 XYY= 0.0000 XXY= 0.0000 XXZ= -0.0012 XZZ= 0.0000 YZZ= 0.0000 YYZ= -0.0008 XYZ= 0.0010 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -341.2049 YYYY= -667.1762 ZZZZ= -56.7001 XXXY= 147.3871 XXXZ= 0.0000 YYYX= 147.6201 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -165.5220 XXZZ= -75.1801 YYZZ= -147.1511 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 64.0387 N-N= 2.171844581160D+02 E-N=-9.725150016397D+02 KE= 2.312755142283D+02 Symmetry A KE= 1.169602181006D+02 Symmetry B KE= 1.143152961277D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RHF|3-21G|C6H10|AM2912|28-Jan-2015 |0||# opt rhf/3-21g geom=connectivity||Opt Anti 3||0,1|C,0.6029366524, -1.8687093868,0.0019046128|H,1.5621438693,-2.357979799,0.0018927091|C, -0.4858177908,-2.6088240407,0.0019713439|H,-1.4739101357,-2.1917419022 ,0.0020050559|H,-0.4283180636,-3.6806882084,0.0020272255|C,0.679534616 1,-0.3565522524,0.0018741434|H,1.2480603984,-0.0438130166,0.8736433572 |H,1.2480434703,-0.0438484234,-0.8699171277|C,-0.6795346161,0.35655225 24,0.0018741434|H,-1.2480434703,0.0438484234,-0.8699171277|H,-1.248060 3984,0.0438130166,0.8736433572|C,-0.6029366524,1.8687093868,0.00190461 28|H,-1.5621438693,2.357979799,0.0018927091|C,0.4858177908,2.608824040 7,0.0019713439|H,1.4739101357,2.1917419022,0.0020050559|H,0.4283180636 ,3.6806882084,0.0020272255||Version=EM64W-G09RevD.01|State=1-A|HF=-231 .6890707|RMSD=8.743e-009|RMSF=1.993e-006|Dipole=0.,0.,0.0000253|Quadru pole=2.1891537,0.4306968,-2.6198505,-0.2992798,0.,0.|PG=C02 [X(C6H10)] ||@ FROM THE ASHES OF OUR DESPAIR GROW THE FLOWERS OF TOMORROW. Job cpu time: 0 days 0 hours 0 minutes 37.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 28 12:24:29 2015.