Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 3216. 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 11-Mar-2014 ****************************************** %chk=\\ic.ac.uk\homes\bl2011\3Y PHYS COMLAB\Cope\opt_gauche2_bchl.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/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=9,16=1,25=1,30=1,71=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=9,16=1,25=1,30=1,71=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; ---------------- gauche4_opt_bchl ---------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.15048 0.76064 1.07445 C 0.15048 -0.76064 1.07445 H -1.22389 0.91848 1.07885 H 0.24583 1.18866 1.99162 H 1.22389 -0.91848 1.07885 H -0.24583 -1.18866 1.99162 C 0.46848 1.46016 -0.10987 C -0.19132 2.18685 -0.98593 H 1.53275 1.33403 -0.21464 H 0.30161 2.66533 -1.81056 H -1.25384 2.33202 -0.91717 C -0.46848 -1.46016 -0.10987 C 0.19132 -2.18685 -0.98593 H -1.53275 -1.33403 -0.21464 H -0.30161 -2.66533 -1.81056 H 1.25384 -2.33202 -0.91717 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 estimate D2E/DX2 ! ! R2 R(1,3) 1.085 estimate D2E/DX2 ! ! R3 R(1,4) 1.087 estimate D2E/DX2 ! ! R4 R(1,7) 1.5083 estimate D2E/DX2 ! ! R5 R(2,5) 1.085 estimate D2E/DX2 ! ! R6 R(2,6) 1.087 estimate D2E/DX2 ! ! R7 R(2,12) 1.5083 estimate D2E/DX2 ! ! R8 R(7,8) 1.3156 estimate D2E/DX2 ! ! R9 R(7,9) 1.0768 estimate D2E/DX2 ! ! R10 R(8,10) 1.0733 estimate D2E/DX2 ! ! R11 R(8,11) 1.0746 estimate D2E/DX2 ! ! R12 R(12,13) 1.3156 estimate D2E/DX2 ! ! R13 R(12,14) 1.0768 estimate D2E/DX2 ! ! R14 R(13,15) 1.0733 estimate D2E/DX2 ! ! R15 R(13,16) 1.0746 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.5558 estimate D2E/DX2 ! ! A2 A(2,1,4) 108.3928 estimate D2E/DX2 ! ! A3 A(2,1,7) 112.0435 estimate D2E/DX2 ! ! A4 A(3,1,4) 107.4587 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.9813 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.2864 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.5558 estimate D2E/DX2 ! ! A8 A(1,2,6) 108.3928 estimate D2E/DX2 ! ! A9 A(1,2,12) 112.0435 estimate D2E/DX2 ! ! A10 A(5,2,6) 107.4587 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.9813 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.2864 estimate D2E/DX2 ! ! A13 A(1,7,8) 124.9739 estimate D2E/DX2 ! ! A14 A(1,7,9) 115.3188 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.7073 estimate D2E/DX2 ! ! A16 A(7,8,10) 121.8384 estimate D2E/DX2 ! ! A17 A(7,8,11) 121.8624 estimate D2E/DX2 ! ! A18 A(10,8,11) 116.299 estimate D2E/DX2 ! ! A19 A(2,12,13) 124.9739 estimate D2E/DX2 ! ! A20 A(2,12,14) 115.3188 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.7073 estimate D2E/DX2 ! ! A22 A(12,13,15) 121.8384 estimate D2E/DX2 ! ! A23 A(12,13,16) 121.8624 estimate D2E/DX2 ! ! A24 A(15,13,16) 116.299 estimate D2E/DX2 ! ! D1 D(3,1,2,5) -179.5068 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -62.5294 estimate D2E/DX2 ! ! D3 D(3,1,2,12) 58.1452 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -62.5294 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 54.448 estimate D2E/DX2 ! ! D6 D(4,1,2,12) 175.1226 estimate D2E/DX2 ! ! D7 D(7,1,2,5) 58.1452 estimate D2E/DX2 ! ! D8 D(7,1,2,6) 175.1226 estimate D2E/DX2 ! ! D9 D(7,1,2,12) -64.2028 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 123.9391 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -56.1076 estimate D2E/DX2 ! ! D12 D(3,1,7,8) 1.8337 estimate D2E/DX2 ! ! D13 D(3,1,7,9) -178.213 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -115.9057 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 64.0476 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 123.9391 estimate D2E/DX2 ! ! D17 D(1,2,12,14) -56.1076 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 1.8337 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -178.213 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -115.9057 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 64.0476 estimate D2E/DX2 ! ! D22 D(1,7,8,10) 179.8456 estimate D2E/DX2 ! ! D23 D(1,7,8,11) -0.3268 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -0.1058 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 179.7218 estimate D2E/DX2 ! ! D26 D(2,12,13,15) 179.8456 estimate D2E/DX2 ! ! D27 D(2,12,13,16) -0.3268 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -0.1058 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 179.7218 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 -0.150484 0.760637 1.074450 2 6 0 0.150484 -0.760637 1.074450 3 1 0 -1.223886 0.918477 1.078850 4 1 0 0.245831 1.188657 1.991621 5 1 0 1.223886 -0.918477 1.078850 6 1 0 -0.245831 -1.188657 1.991621 7 6 0 0.468485 1.460157 -0.109866 8 6 0 -0.191322 2.186846 -0.985935 9 1 0 1.532755 1.334025 -0.214636 10 1 0 0.301614 2.665333 -1.810560 11 1 0 -1.253837 2.332019 -0.917170 12 6 0 -0.468485 -1.460157 -0.109866 13 6 0 0.191322 -2.186846 -0.985935 14 1 0 -1.532755 -1.334025 -0.214636 15 1 0 -0.301614 -2.665333 -1.810560 16 1 0 1.253837 -2.332019 -0.917170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550761 0.000000 3 H 1.084954 2.169870 0.000000 4 H 1.086954 2.156396 1.751062 0.000000 5 H 2.169870 1.084954 3.060391 2.495948 0.000000 6 H 2.156396 1.086954 2.495948 2.427624 1.751062 7 C 1.508327 2.536859 2.137892 2.130618 2.764340 8 C 2.506177 3.612433 2.634063 3.170697 3.988631 9 H 2.196317 2.821352 3.073249 2.558295 2.615774 10 H 3.486479 4.481450 3.705043 4.079247 4.694993 11 H 2.766438 3.937409 2.446036 3.466604 4.548509 12 C 2.536859 1.508327 2.764340 3.455822 2.137892 13 C 3.612433 2.506177 3.988631 4.501426 2.634063 14 H 2.821352 2.196317 2.615774 3.794056 3.073249 15 H 4.481450 3.486479 4.694993 5.441462 3.705043 16 H 3.937409 2.766438 4.548509 4.676783 2.446036 6 7 8 9 10 6 H 0.000000 7 C 3.455822 0.000000 8 C 4.501426 1.315644 0.000000 9 H 3.794056 1.076827 2.072353 0.000000 10 H 5.441462 2.091089 1.073285 2.415587 0.000000 11 H 4.676783 2.092433 1.074589 3.042144 1.824465 12 C 2.130618 3.066943 3.760977 3.438515 4.528253 13 C 3.170697 3.760977 4.390399 3.845891 4.922988 14 H 2.558295 3.438515 3.845891 4.063969 4.680464 15 H 4.079247 4.528253 4.922988 4.680464 5.364688 16 H 3.466604 3.955896 4.744824 3.743157 5.165113 11 12 13 14 15 11 H 0.000000 12 C 3.955896 0.000000 13 C 4.744824 1.315644 0.000000 14 H 3.743157 1.076827 2.072353 0.000000 15 H 5.165113 2.091089 1.073285 2.415587 0.000000 16 H 5.295439 2.092433 1.074589 3.042144 1.824465 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 -0.128651 0.764633 1.074450 2 6 0 0.128651 -0.764633 1.074450 3 1 0 -1.197096 0.953131 1.078850 4 1 0 0.279752 1.181134 1.991621 5 1 0 1.197096 -0.953131 1.078850 6 1 0 -0.279752 -1.181134 1.991621 7 6 0 0.510086 1.446149 -0.109866 8 6 0 -0.128651 2.191426 -0.985935 9 1 0 1.570310 1.289608 -0.214636 10 1 0 0.377778 2.655608 -1.810560 11 1 0 -1.186576 2.366951 -0.917170 12 6 0 -0.510086 -1.446149 -0.109866 13 6 0 0.128651 -2.191426 -0.985935 14 1 0 -1.570310 -1.289608 -0.214636 15 1 0 -0.377778 -2.655608 -1.810560 16 1 0 1.186576 -2.366951 -0.917170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453015 2.1862300 1.7837405 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 218.7350034781 Hartrees. NAtoms= 16 NActive= 16 NUniq= 8 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 6.21D-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) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) (A) Virtual (B) (A) (B) (A) (B) (A) (A) (A) (B) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (B) (A) (B) (A) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (B) (A) (B) (A) (A) (B) (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) = -231.691667013 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (B) (A) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (B) (A) (A) (B) (A) (A) (B) (B) (A) Virtual (A) (B) (B) (A) (B) (A) (A) (B) (A) (B) (A) (B) (B) (A) (B) (B) (A) (B) (A) (A) (A) (B) (B) (B) (A) (A) (B) (B) (A) (B) (A) (A) (A) (B) (A) (B) (B) (A) (B) (B) (A) (A) (B) (A) (B) (A) (B) (A) (B) (A) (B) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.16997 -11.16968 -11.16879 -11.16861 -11.15426 Alpha occ. eigenvalues -- -11.15426 -1.09908 -1.04819 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75867 -0.75498 -0.64666 -0.63626 -0.60000 Alpha occ. eigenvalues -- -0.59898 -0.55354 -0.52381 -0.50000 -0.47374 Alpha occ. eigenvalues -- -0.46621 -0.36011 -0.35782 Alpha virt. eigenvalues -- 0.19005 0.19675 0.28443 0.28765 0.30651 Alpha virt. eigenvalues -- 0.32444 0.33117 0.35712 0.36479 0.37662 Alpha virt. eigenvalues -- 0.38334 0.38903 0.44020 0.50066 0.52802 Alpha virt. eigenvalues -- 0.59281 0.61878 0.84681 0.90491 0.93239 Alpha virt. eigenvalues -- 0.94762 0.94782 1.01703 1.02382 1.05187 Alpha virt. eigenvalues -- 1.08796 1.09196 1.12181 1.12278 1.14995 Alpha virt. eigenvalues -- 1.19763 1.23011 1.27926 1.30674 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37255 1.40326 1.40429 1.44115 Alpha virt. eigenvalues -- 1.46237 1.48697 1.62140 1.62822 1.65849 Alpha virt. eigenvalues -- 1.72963 1.76961 1.97848 2.18674 2.25570 Alpha virt. eigenvalues -- 2.49051 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.458647 0.248406 0.391224 0.387698 -0.041192 -0.045025 2 C 0.248406 5.458647 -0.041192 -0.045025 0.391224 0.387698 3 H 0.391224 -0.041192 0.500997 -0.023227 0.002907 -0.001292 4 H 0.387698 -0.045025 -0.023227 0.503828 -0.001292 -0.001411 5 H -0.041192 0.391224 0.002907 -0.001292 0.500997 -0.023227 6 H -0.045025 0.387698 -0.001292 -0.001411 -0.023227 0.503828 7 C 0.267084 -0.090300 -0.050525 -0.048825 -0.001260 0.003923 8 C -0.078352 0.000849 0.001955 0.000533 0.000081 -0.000049 9 H -0.041260 -0.000404 0.002267 -0.000154 0.001946 -0.000024 10 H 0.002631 -0.000071 0.000056 -0.000064 0.000001 0.000001 11 H -0.001965 0.000001 0.002358 0.000080 0.000004 0.000000 12 C -0.090300 0.267084 -0.001260 0.003923 -0.050525 -0.048825 13 C 0.000849 -0.078352 0.000081 -0.000049 0.001955 0.000533 14 H -0.000404 -0.041260 0.001946 -0.000024 0.002267 -0.000154 15 H -0.000071 0.002631 0.000001 0.000001 0.000056 -0.000064 16 H 0.000001 -0.001965 0.000004 0.000000 0.002358 0.000080 7 8 9 10 11 12 1 C 0.267084 -0.078352 -0.041260 0.002631 -0.001965 -0.090300 2 C -0.090300 0.000849 -0.000404 -0.000071 0.000001 0.267084 3 H -0.050525 0.001955 0.002267 0.000056 0.002358 -0.001260 4 H -0.048825 0.000533 -0.000154 -0.000064 0.000080 0.003923 5 H -0.001260 0.000081 0.001946 0.000001 0.000004 -0.050525 6 H 0.003923 -0.000049 -0.000024 0.000001 0.000000 -0.048825 7 C 5.266743 0.549008 0.398151 -0.051147 -0.055068 0.001770 8 C 0.549008 5.187656 -0.040203 0.396373 0.399980 0.000695 9 H 0.398151 -0.040203 0.461019 -0.002165 0.002328 0.000186 10 H -0.051147 0.396373 -0.002165 0.467190 -0.021818 0.000006 11 H -0.055068 0.399980 0.002328 -0.021818 0.471999 0.000027 12 C 0.001770 0.000695 0.000186 0.000006 0.000027 5.266743 13 C 0.000695 -0.000064 0.000059 0.000004 0.000000 0.549008 14 H 0.000186 0.000059 0.000019 0.000001 0.000028 0.398151 15 H 0.000006 0.000004 0.000001 0.000000 0.000000 -0.051147 16 H 0.000027 0.000000 0.000028 0.000000 0.000000 -0.055068 13 14 15 16 1 C 0.000849 -0.000404 -0.000071 0.000001 2 C -0.078352 -0.041260 0.002631 -0.001965 3 H 0.000081 0.001946 0.000001 0.000004 4 H -0.000049 -0.000024 0.000001 0.000000 5 H 0.001955 0.002267 0.000056 0.002358 6 H 0.000533 -0.000154 -0.000064 0.000080 7 C 0.000695 0.000186 0.000006 0.000027 8 C -0.000064 0.000059 0.000004 0.000000 9 H 0.000059 0.000019 0.000001 0.000028 10 H 0.000004 0.000001 0.000000 0.000000 11 H 0.000000 0.000028 0.000000 0.000000 12 C 0.549008 0.398151 -0.051147 -0.055068 13 C 5.187656 -0.040203 0.396373 0.399980 14 H -0.040203 0.461019 -0.002165 0.002328 15 H 0.396373 -0.002165 0.467190 -0.021818 16 H 0.399980 0.002328 -0.021818 0.471999 Mulliken charges: 1 1 C -0.457970 2 C -0.457970 3 H 0.213699 4 H 0.224010 5 H 0.213699 6 H 0.224010 7 C -0.190466 8 C -0.418525 9 H 0.218206 10 H 0.209002 11 H 0.202045 12 C -0.190466 13 C -0.418525 14 H 0.218206 15 H 0.209002 16 H 0.202045 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.020262 2 C -0.020262 7 C 0.027740 8 C -0.007478 12 C 0.027740 13 C -0.007478 Electronic spatial extent (au): = 735.8750 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.3805 Tot= 0.3805 Quadrupole moment (field-independent basis, Debye-Ang): XX= -36.4070 YY= -41.6939 ZZ= -38.3918 XY= -0.7704 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 2.4239 YY= -2.8630 ZZ= 0.4391 XY= -0.7704 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 1.2401 XYY= 0.0000 XXY= 0.0000 XXZ= -0.8916 XZZ= 0.0000 YZZ= 0.0000 YYZ= -8.1958 XYZ= -0.5190 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -93.7640 YYYY= -710.7379 ZZZZ= -250.2679 XXXY= -10.9840 XXXZ= 0.0000 YYYX= -18.3954 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -121.3999 XXZZ= -59.5090 YYZZ= -136.8340 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 1.6597 N-N= 2.187350034781D+02 E-N=-9.757211022655D+02 KE= 2.312793699607D+02 Symmetry A KE= 1.166990409185D+02 Symmetry B KE= 1.145803290422D+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 0.000011044 0.000040342 -0.000004094 2 6 -0.000011044 -0.000040342 -0.000004094 3 1 0.000006592 -0.000010657 -0.000001377 4 1 0.000002307 -0.000004819 0.000008370 5 1 -0.000006592 0.000010657 -0.000001377 6 1 -0.000002307 0.000004819 0.000008370 7 6 -0.000004786 -0.000012470 0.000014796 8 6 -0.000004425 0.000009130 -0.000015642 9 1 -0.000002222 -0.000004463 -0.000001873 10 1 0.000000230 0.000003356 0.000001766 11 1 -0.000000857 -0.000003047 -0.000001947 12 6 0.000004786 0.000012470 0.000014796 13 6 0.000004425 -0.000009130 -0.000015642 14 1 0.000002222 0.000004463 -0.000001873 15 1 -0.000000230 -0.000003356 0.000001766 16 1 0.000000857 0.000003047 -0.000001947 ------------------------------------------------------------------- Cartesian Forces: Max 0.000040342 RMS 0.000010850 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000018283 RMS 0.000005609 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 -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00656 0.00656 0.01725 0.01725 Eigenvalues --- 0.03205 0.03205 0.03205 0.03205 0.04123 Eigenvalues --- 0.04123 0.05419 0.05419 0.09225 0.09225 Eigenvalues --- 0.12759 0.12759 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21963 0.21963 Eigenvalues --- 0.22000 0.22000 0.27587 0.31519 0.31519 Eigenvalues --- 0.35167 0.35167 0.35402 0.35402 0.36380 Eigenvalues --- 0.36380 0.36656 0.36656 0.36818 0.36818 Eigenvalues --- 0.63029 0.63029 RFO step: Lambda=-2.45447849D-08 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00042829 RMS(Int)= 0.00000006 Iteration 2 RMS(Cart)= 0.00000013 RMS(Int)= 0.00000000 ClnCor: largest displacement from symmetrization is 2.90D-12 for atom 16. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93051 0.00002 0.00000 0.00006 0.00006 2.93057 R2 2.05027 -0.00001 0.00000 -0.00002 -0.00002 2.05024 R3 2.05405 0.00001 0.00000 0.00002 0.00002 2.05406 R4 2.85033 -0.00001 0.00000 -0.00002 -0.00002 2.85031 R5 2.05027 -0.00001 0.00000 -0.00002 -0.00002 2.05024 R6 2.05405 0.00001 0.00000 0.00002 0.00002 2.05406 R7 2.85033 -0.00001 0.00000 -0.00002 -0.00002 2.85031 R8 2.48621 0.00002 0.00000 0.00003 0.00003 2.48624 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R10 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R11 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R12 2.48621 0.00002 0.00000 0.00003 0.00003 2.48624 R13 2.03491 0.00000 0.00000 0.00000 0.00000 2.03490 R14 2.02822 0.00000 0.00000 0.00000 0.00000 2.02822 R15 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 A1 1.91211 -0.00001 0.00000 -0.00011 -0.00011 1.91200 A2 1.89181 0.00000 0.00000 -0.00001 -0.00001 1.89180 A3 1.95553 0.00000 0.00000 -0.00002 -0.00002 1.95551 A4 1.87551 0.00000 0.00000 0.00004 0.00004 1.87555 A5 1.91954 0.00000 0.00000 -0.00001 -0.00001 1.91952 A6 1.90741 0.00001 0.00000 0.00011 0.00011 1.90752 A7 1.91211 -0.00001 0.00000 -0.00011 -0.00011 1.91200 A8 1.89181 0.00000 0.00000 -0.00001 -0.00001 1.89180 A9 1.95553 0.00000 0.00000 -0.00002 -0.00002 1.95551 A10 1.87551 0.00000 0.00000 0.00004 0.00004 1.87555 A11 1.91954 0.00000 0.00000 -0.00001 -0.00001 1.91952 A12 1.90741 0.00001 0.00000 0.00011 0.00011 1.90752 A13 2.18121 0.00001 0.00000 0.00004 0.00004 2.18124 A14 2.01269 -0.00001 0.00000 -0.00003 -0.00003 2.01267 A15 2.08929 0.00000 0.00000 -0.00001 -0.00001 2.08927 A16 2.12648 0.00000 0.00000 0.00000 0.00000 2.12649 A17 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A18 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 A19 2.18121 0.00001 0.00000 0.00004 0.00004 2.18124 A20 2.01269 -0.00001 0.00000 -0.00003 -0.00003 2.01267 A21 2.08929 0.00000 0.00000 -0.00001 -0.00001 2.08927 A22 2.12648 0.00000 0.00000 0.00000 0.00000 2.12649 A23 2.12690 0.00000 0.00000 0.00000 0.00000 2.12690 A24 2.02980 0.00000 0.00000 0.00000 0.00000 2.02980 D1 -3.13298 0.00000 0.00000 0.00058 0.00058 -3.13241 D2 -1.09134 0.00000 0.00000 0.00055 0.00055 -1.09079 D3 1.01483 0.00000 0.00000 0.00068 0.00068 1.01550 D4 -1.09134 0.00000 0.00000 0.00055 0.00055 -1.09079 D5 0.95030 0.00000 0.00000 0.00053 0.00053 0.95083 D6 3.05647 0.00000 0.00000 0.00066 0.00066 3.05712 D7 1.01483 0.00000 0.00000 0.00068 0.00068 1.01550 D8 3.05647 0.00000 0.00000 0.00066 0.00066 3.05712 D9 -1.12055 0.00001 0.00000 0.00078 0.00078 -1.11977 D10 2.16315 0.00000 0.00000 -0.00016 -0.00016 2.16298 D11 -0.97926 0.00000 0.00000 -0.00008 -0.00008 -0.97934 D12 0.03200 0.00000 0.00000 0.00000 0.00000 0.03200 D13 -3.11040 0.00001 0.00000 0.00008 0.00008 -3.11033 D14 -2.02294 0.00000 0.00000 -0.00011 -0.00011 -2.02305 D15 1.11784 0.00000 0.00000 -0.00003 -0.00003 1.11781 D16 2.16315 0.00000 0.00000 -0.00016 -0.00016 2.16298 D17 -0.97926 0.00000 0.00000 -0.00008 -0.00008 -0.97934 D18 0.03200 0.00000 0.00000 0.00000 0.00000 0.03200 D19 -3.11040 0.00001 0.00000 0.00008 0.00008 -3.11033 D20 -2.02294 0.00000 0.00000 -0.00011 -0.00011 -2.02305 D21 1.11784 0.00000 0.00000 -0.00003 -0.00003 1.11781 D22 3.13890 0.00000 0.00000 -0.00006 -0.00006 3.13884 D23 -0.00570 0.00000 0.00000 -0.00006 -0.00006 -0.00576 D24 -0.00185 0.00000 0.00000 -0.00014 -0.00014 -0.00199 D25 3.13674 0.00000 0.00000 -0.00014 -0.00014 3.13660 D26 3.13890 0.00000 0.00000 -0.00006 -0.00006 3.13884 D27 -0.00570 0.00000 0.00000 -0.00006 -0.00006 -0.00576 D28 -0.00185 0.00000 0.00000 -0.00014 -0.00014 -0.00199 D29 3.13674 0.00000 0.00000 -0.00014 -0.00014 3.13660 Item Value Threshold Converged? Maximum Force 0.000018 0.000450 YES RMS Force 0.000006 0.000300 YES Maximum Displacement 0.001044 0.001800 YES RMS Displacement 0.000428 0.001200 YES Predicted change in Energy=-1.227231D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5508 -DE/DX = 0.0 ! ! R2 R(1,3) 1.085 -DE/DX = 0.0 ! ! R3 R(1,4) 1.087 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5083 -DE/DX = 0.0 ! ! R5 R(2,5) 1.085 -DE/DX = 0.0 ! ! R6 R(2,6) 1.087 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5083 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3156 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0768 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0733 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0746 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3156 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0768 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0733 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0746 -DE/DX = 0.0 ! ! A1 A(2,1,3) 109.5558 -DE/DX = 0.0 ! ! A2 A(2,1,4) 108.3928 -DE/DX = 0.0 ! ! A3 A(2,1,7) 112.0435 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.4587 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.9813 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.2864 -DE/DX = 0.0 ! ! A7 A(1,2,5) 109.5558 -DE/DX = 0.0 ! ! A8 A(1,2,6) 108.3928 -DE/DX = 0.0 ! ! A9 A(1,2,12) 112.0435 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.4587 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.9813 -DE/DX = 0.0 ! ! A12 A(6,2,12) 109.2864 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.9739 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.3188 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.7073 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.8384 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.8624 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.299 -DE/DX = 0.0 ! ! A19 A(2,12,13) 124.9739 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.3188 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.7073 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8384 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.8624 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.299 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) -179.5068 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -62.5294 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) 58.1452 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -62.5294 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 54.448 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) 175.1226 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) 58.1452 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) 175.1226 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) -64.2028 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 123.9391 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -56.1076 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) 1.8337 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) -178.213 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -115.9057 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) 64.0476 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) 123.9391 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) -56.1076 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 1.8337 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -178.213 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) -115.9057 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) 64.0476 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) 179.8456 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) -0.3268 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.1058 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.7218 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.8456 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.3268 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) -0.1058 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 179.7218 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.150484 0.760637 1.074450 2 6 0 0.150484 -0.760637 1.074450 3 1 0 -1.223886 0.918477 1.078850 4 1 0 0.245831 1.188657 1.991621 5 1 0 1.223886 -0.918477 1.078850 6 1 0 -0.245831 -1.188657 1.991621 7 6 0 0.468485 1.460157 -0.109866 8 6 0 -0.191322 2.186846 -0.985935 9 1 0 1.532755 1.334025 -0.214636 10 1 0 0.301614 2.665333 -1.810560 11 1 0 -1.253837 2.332019 -0.917170 12 6 0 -0.468485 -1.460157 -0.109866 13 6 0 0.191322 -2.186846 -0.985935 14 1 0 -1.532755 -1.334025 -0.214636 15 1 0 -0.301614 -2.665333 -1.810560 16 1 0 1.253837 -2.332019 -0.917170 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550761 0.000000 3 H 1.084954 2.169870 0.000000 4 H 1.086954 2.156396 1.751062 0.000000 5 H 2.169870 1.084954 3.060391 2.495948 0.000000 6 H 2.156396 1.086954 2.495948 2.427624 1.751062 7 C 1.508327 2.536859 2.137892 2.130618 2.764340 8 C 2.506177 3.612433 2.634063 3.170697 3.988631 9 H 2.196317 2.821352 3.073249 2.558295 2.615774 10 H 3.486479 4.481450 3.705043 4.079247 4.694993 11 H 2.766438 3.937409 2.446036 3.466604 4.548509 12 C 2.536859 1.508327 2.764340 3.455822 2.137892 13 C 3.612433 2.506177 3.988631 4.501426 2.634063 14 H 2.821352 2.196317 2.615774 3.794056 3.073249 15 H 4.481450 3.486479 4.694993 5.441462 3.705043 16 H 3.937409 2.766438 4.548509 4.676783 2.446036 6 7 8 9 10 6 H 0.000000 7 C 3.455822 0.000000 8 C 4.501426 1.315644 0.000000 9 H 3.794056 1.076827 2.072353 0.000000 10 H 5.441462 2.091089 1.073285 2.415587 0.000000 11 H 4.676783 2.092433 1.074589 3.042144 1.824465 12 C 2.130618 3.066943 3.760977 3.438515 4.528253 13 C 3.170697 3.760977 4.390399 3.845891 4.922988 14 H 2.558295 3.438515 3.845891 4.063969 4.680464 15 H 4.079247 4.528253 4.922988 4.680464 5.364688 16 H 3.466604 3.955896 4.744824 3.743157 5.165113 11 12 13 14 15 11 H 0.000000 12 C 3.955896 0.000000 13 C 4.744824 1.315644 0.000000 14 H 3.743157 1.076827 2.072353 0.000000 15 H 5.165113 2.091089 1.073285 2.415587 0.000000 16 H 5.295439 2.092433 1.074589 3.042144 1.824465 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 -0.128651 0.764633 1.074450 2 6 0 0.128651 -0.764633 1.074450 3 1 0 -1.197096 0.953131 1.078850 4 1 0 0.279752 1.181134 1.991621 5 1 0 1.197096 -0.953131 1.078850 6 1 0 -0.279752 -1.181134 1.991621 7 6 0 0.510086 1.446149 -0.109866 8 6 0 -0.128651 2.191426 -0.985935 9 1 0 1.570310 1.289608 -0.214636 10 1 0 0.377778 2.655608 -1.810560 11 1 0 -1.186576 2.366951 -0.917170 12 6 0 -0.510086 -1.446149 -0.109866 13 6 0 0.128651 -2.191426 -0.985935 14 1 0 -1.570310 -1.289608 -0.214636 15 1 0 -0.377778 -2.655608 -1.810560 16 1 0 1.186576 -2.366951 -0.917170 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7453015 2.1862300 1.7837405 1|1| IMPERIAL COLLEGE-CHWS-LAP70|FOpt|RHF|3-21G|C6H10|BL2011|11-Mar-20 14|0||# opt hf/3-21g geom=connectivity||gauche4_opt_bchl||0,1|C,-0.150 48371,0.76063737,1.07444963|C,0.15048371,-0.7606373634,1.0744496346|H, -1.22388648,0.91847677,1.07884993|H,0.24583055,1.18865746,1.99162081|H ,1.22388648,-0.9184767634,1.0788499356|H,-0.24583055,-1.1886574478,1.9 916208173|C,0.46848464,1.46015655,-0.10986566|C,-0.19132168,2.18684625 ,-0.98593476|H,1.53275478,1.33402532,-0.21463597|H,0.30161432,2.665332 63,-1.81055969|H,-1.25383678,2.33201863,-0.91717031|C,-0.46848464,-1.4 601565507,-0.1098656511|C,0.19132168,-2.186846256,-0.9859347466|H,-1.5 3275478,-1.3340253213,-0.2146359618|H,-0.30161432,-2.6653326411,-1.810 5596737|H,1.25383678,-2.3320186356,-0.9171702958||Version=EM64W-G09Rev D.01|State=1-A|HF=-231.691667|RMSD=4.535e-009|RMSF=1.085e-005|Dipole=0 .,0.,0.1497042|Quadrupole=1.8316865,-2.1581381,0.3264516,-0.4593761,0. ,0.|PG=C02 [X(C6H10)]||@ HE THAT IS UNAWARE OF HIS IGNORANCE WILL BE MISLED BY HIS KNOWLEDGE. -- WHATLEY Job cpu time: 0 days 0 hours 0 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Mar 11 17:47:35 2014.