Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6572. 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 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 6 Opt.chk %NoSave %rwf=Gauche 6 Opt.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; ------------ Gauche 6 Opt ------------ Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.71531 0.25396 -0.50796 H 2.26615 0.43813 -1.4066 C 1.9958 -0.83563 0.24748 H 1.44497 -1.0198 1.14612 H 2.76809 -1.51176 -0.05472 C 0.60379 1.22707 -0.07303 H 1.02117 1.98921 0.55135 H 0.16422 1.67643 -0.93891 C -0.47581 0.45654 0.7095 H -0.03624 0.00718 1.57539 H -1.2481 1.13266 1.0117 C -1.07653 -0.64037 -0.18912 H -1.12053 -0.4992 -1.24886 C -1.54943 -1.78443 0.36228 H -1.50543 -1.92559 1.42202 H -1.96681 -2.54657 -0.26209 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.3552 estimate D2E/DX2 ! ! R3 R(1,6) 1.54 estimate D2E/DX2 ! ! R4 R(3,4) 1.07 estimate D2E/DX2 ! ! R5 R(3,5) 1.07 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,6) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,6) 120.0 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0 estimate D2E/DX2 ! ! A5 A(1,3,5) 120.0 estimate D2E/DX2 ! ! A6 A(4,3,5) 120.0 estimate D2E/DX2 ! ! A7 A(1,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(1,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(1,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 179.9999 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -0.0001 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -0.0001 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 179.9999 estimate D2E/DX2 ! ! D5 D(2,1,6,7) -90.0 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 30.0 estimate D2E/DX2 ! ! D7 D(2,1,6,9) 150.0 estimate D2E/DX2 ! ! D8 D(3,1,6,7) 90.0 estimate D2E/DX2 ! ! D9 D(3,1,6,8) -150.0 estimate D2E/DX2 ! ! D10 D(3,1,6,9) -30.0 estimate D2E/DX2 ! ! D11 D(1,6,9,10) 60.0 estimate D2E/DX2 ! ! D12 D(1,6,9,11) 180.0 estimate D2E/DX2 ! ! D13 D(1,6,9,12) -60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) -60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 60.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) 180.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) 180.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) -60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 60.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -30.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 150.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) -150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) 30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 90.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -90.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 0.0001 estimate D2E/DX2 ! ! D27 D(9,12,14,16) -179.9998 estimate D2E/DX2 ! ! D28 D(13,12,14,15) -179.9999 estimate D2E/DX2 ! ! D29 D(13,12,14,16) 0.0002 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.715314 0.253961 -0.507956 2 1 0 2.266149 0.438129 -1.406601 3 6 0 1.995801 -0.835634 0.247476 4 1 0 1.444966 -1.019802 1.146122 5 1 0 2.768095 -1.511756 -0.054716 6 6 0 0.603787 1.227071 -0.073026 7 1 0 1.021171 1.989207 0.551346 8 1 0 0.164217 1.676427 -0.938911 9 6 0 -0.475809 0.456539 0.709504 10 1 0 -0.036240 0.007183 1.575389 11 1 0 -1.248104 1.132661 1.011696 12 6 0 -1.076530 -0.640367 -0.189124 13 1 0 -1.120534 -0.499205 -1.248859 14 6 0 -1.549432 -1.784431 0.362281 15 1 0 -1.505430 -1.925592 1.422016 16 1 0 -1.966813 -2.546568 -0.262091 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 C 1.355200 2.105120 0.000000 4 H 2.105120 3.052261 1.070000 0.000000 5 H 2.105120 2.425200 1.070000 1.853294 0.000000 6 C 1.540000 2.272510 2.509019 2.691159 3.490808 7 H 2.148263 2.790944 3.003658 3.096367 3.959267 8 H 2.148263 2.483995 3.327561 3.641061 4.210284 9 C 2.514809 3.463607 2.827019 2.461624 3.870547 10 H 2.732978 3.791962 2.569607 1.852819 3.581719 11 H 3.444314 4.322095 3.870547 3.450187 4.925447 12 C 2.948875 3.717379 3.109335 2.878332 3.944430 13 H 3.026256 3.517542 3.473290 3.548062 4.191977 14 C 3.946000 4.756824 3.671794 3.188335 4.346179 15 H 4.341478 5.273809 3.850477 3.098614 4.540376 16 H 4.632652 5.304365 4.346178 3.994285 4.851102 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 3.024610 1.070000 0.000000 11 H 2.148263 2.468846 2.468846 1.070000 1.747303 12 C 2.514809 3.444314 2.732978 1.540000 2.148263 13 H 2.708485 3.744306 2.545589 2.272510 3.067328 14 C 3.727598 4.569911 4.075197 2.509019 2.640315 15 H 4.077159 4.739982 4.619117 2.691159 2.432625 16 H 4.569910 5.492083 4.778395 3.490808 3.691218 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.790944 1.070000 0.000000 14 C 3.003658 1.355200 2.105120 0.000000 15 H 3.096367 2.105120 3.052261 1.070000 0.000000 16 H 3.959268 2.105120 2.425200 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.637350 0.271152 0.399325 2 1 0 2.327484 0.364980 1.211613 3 6 0 1.291514 1.362740 -0.325518 4 1 0 0.601380 1.268911 -1.137806 5 1 0 1.708592 2.318435 -0.085531 6 6 0 1.037067 -1.104334 0.053925 7 1 0 1.664968 -1.599084 -0.657315 8 1 0 0.968629 -1.696862 0.942253 9 6 0 -0.368424 -0.914951 -0.546350 10 1 0 -0.299985 -0.322423 -1.434678 11 1 0 -0.785503 -1.870645 -0.786336 12 6 0 -1.272131 -0.202880 0.477304 13 1 0 -1.104487 -0.339523 1.525218 14 6 0 -2.279723 0.596806 0.050892 15 1 0 -2.447369 0.733448 -0.997022 16 1 0 -2.907622 1.091560 0.762132 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5517154 2.5543400 2.0354916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9427371210 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.02D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=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 canonical form, NReq=4723560. 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) = -231.674726566 A.U. after 12 cycles NFock= 12 Conv=0.82D-08 -V/T= 2.0023 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17501 -11.17390 -11.16612 -11.16533 -11.15718 Alpha occ. eigenvalues -- -11.15384 -1.09910 -1.03097 -0.96650 -0.86781 Alpha occ. eigenvalues -- -0.76784 -0.73688 -0.66309 -0.62517 -0.61329 Alpha occ. eigenvalues -- -0.57560 -0.55199 -0.53569 -0.49307 -0.47513 Alpha occ. eigenvalues -- -0.46602 -0.36244 -0.33576 Alpha virt. eigenvalues -- 0.17760 0.19041 0.28263 0.28376 0.30710 Alpha virt. eigenvalues -- 0.32384 0.35071 0.36029 0.37178 0.37690 Alpha virt. eigenvalues -- 0.38906 0.41834 0.43708 0.50291 0.50624 Alpha virt. eigenvalues -- 0.56912 0.60050 0.88590 0.90759 0.93850 Alpha virt. eigenvalues -- 0.95558 0.97076 1.01568 1.02005 1.04586 Alpha virt. eigenvalues -- 1.08335 1.09044 1.10108 1.13187 1.16016 Alpha virt. eigenvalues -- 1.19034 1.24365 1.28636 1.32771 1.34243 Alpha virt. eigenvalues -- 1.36856 1.39165 1.39551 1.40890 1.44548 Alpha virt. eigenvalues -- 1.46485 1.49539 1.57195 1.62871 1.67180 Alpha virt. eigenvalues -- 1.77463 1.80402 2.05767 2.08737 2.21305 Alpha virt. eigenvalues -- 2.54931 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.301648 0.403366 0.535240 -0.053097 -0.049118 0.271127 2 H 0.403366 0.444536 -0.040058 0.001880 -0.001523 -0.031079 3 C 0.535240 -0.040058 5.223181 0.399808 0.394929 -0.086036 4 H -0.053097 0.001880 0.399808 0.460705 -0.018593 -0.002763 5 H -0.049118 -0.001523 0.394929 -0.018593 0.459858 0.002532 6 C 0.271127 -0.031079 -0.086036 -0.002763 0.002532 5.442445 7 H -0.043090 0.000678 -0.000574 0.000223 -0.000061 0.388713 8 H -0.046501 -0.001671 0.002885 0.000037 -0.000043 0.387215 9 C -0.082720 0.002002 -0.015729 -0.003780 0.000141 0.254289 10 H -0.002945 -0.000019 -0.001751 0.000932 0.000017 -0.041205 11 H 0.003948 -0.000025 0.000203 0.000193 -0.000001 -0.042064 12 C -0.003358 -0.000062 -0.002239 -0.000034 -0.000053 -0.090053 13 H 0.000691 -0.000081 0.000249 0.000025 0.000003 -0.002233 14 C -0.000433 0.000001 -0.001135 0.000613 -0.000008 0.002757 15 H -0.000001 0.000000 -0.000026 0.000086 0.000001 0.000026 16 H 0.000001 0.000000 0.000022 0.000000 0.000000 -0.000079 7 8 9 10 11 12 1 C -0.043090 -0.046501 -0.082720 -0.002945 0.003948 -0.003358 2 H 0.000678 -0.001671 0.002002 -0.000019 -0.000025 -0.000062 3 C -0.000574 0.002885 -0.015729 -0.001751 0.000203 -0.002239 4 H 0.000223 0.000037 -0.003780 0.000932 0.000193 -0.000034 5 H -0.000061 -0.000043 0.000141 0.000017 -0.000001 -0.000053 6 C 0.388713 0.387215 0.254289 -0.041205 -0.042064 -0.090053 7 H 0.485550 -0.023752 -0.041777 -0.001846 -0.000740 0.003831 8 H -0.023752 0.506821 -0.042549 0.003254 -0.002156 -0.001590 9 C -0.041777 -0.042549 5.453094 0.392931 0.389009 0.274164 10 H -0.001846 0.003254 0.392931 0.497397 -0.023869 -0.048043 11 H -0.000740 -0.002156 0.389009 -0.023869 0.485761 -0.043940 12 C 0.003831 -0.001590 0.274164 -0.048043 -0.043940 5.272645 13 H 0.000032 0.001772 -0.032995 0.001691 0.001012 0.398497 14 C -0.000059 0.000030 -0.085243 -0.000220 -0.000817 0.542070 15 H 0.000001 0.000002 -0.001601 0.001486 0.000275 -0.055061 16 H 0.000001 0.000001 0.002644 0.000056 -0.000056 -0.050747 13 14 15 16 1 C 0.000691 -0.000433 -0.000001 0.000001 2 H -0.000081 0.000001 0.000000 0.000000 3 C 0.000249 -0.001135 -0.000026 0.000022 4 H 0.000025 0.000613 0.000086 0.000000 5 H 0.000003 -0.000008 0.000001 0.000000 6 C -0.002233 0.002757 0.000026 -0.000079 7 H 0.000032 -0.000059 0.000001 0.000001 8 H 0.001772 0.000030 0.000002 0.000001 9 C -0.032995 -0.085243 -0.001601 0.002644 10 H 0.001691 -0.000220 0.001486 0.000056 11 H 0.001012 -0.000817 0.000275 -0.000056 12 C 0.398497 0.542070 -0.055061 -0.050747 13 H 0.443949 -0.037769 0.001989 -0.001356 14 C -0.037769 5.215659 0.400912 0.394657 15 H 0.001989 0.400912 0.469615 -0.019206 16 H -0.001356 0.394657 -0.019206 0.466113 Mulliken charges: 1 1 C -0.234757 2 H 0.222056 3 C -0.408968 4 H 0.213766 5 H 0.211920 6 C -0.453593 7 H 0.232872 8 H 0.216247 9 C -0.461879 10 H 0.222136 11 H 0.233267 12 C -0.196029 13 H 0.224526 14 C -0.431015 15 H 0.201502 16 H 0.207951 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.012702 3 C 0.016717 6 C -0.004475 9 C -0.006476 12 C 0.028497 14 C -0.021562 Electronic spatial extent (au): = 667.9709 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.2788 Y= -0.3999 Z= 0.0260 Tot= 0.4881 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7524 YY= -38.5945 ZZ= -37.1609 XY= -1.0569 XZ= 1.4795 YZ= -0.3972 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.9165 YY= 0.2414 ZZ= 1.6750 XY= -1.0569 XZ= 1.4795 YZ= -0.3972 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.6599 YYY= 0.0488 ZZZ= 1.0431 XYY= 2.8732 XXY= 4.6755 XXZ= 4.4315 XZZ= -1.7147 YZZ= -0.4464 YYZ= -0.9093 XYZ= 0.7421 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -579.3892 YYYY= -247.7696 ZZZZ= -103.2922 XXXY= -17.7221 XXXZ= 10.7045 YYYX= 8.0524 YYYZ= 1.1248 ZZZX= 2.6697 ZZZY= -2.4387 XXYY= -131.5139 XXZZ= -104.6574 YYZZ= -60.2430 XXYZ= 6.7135 YYXZ= 0.7183 ZZXY= -3.7617 N-N= 2.229427371210D+02 E-N=-9.840618601283D+02 KE= 2.311424262547D+02 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000872414 -0.033169319 0.039309449 2 1 0.000254616 0.003165510 -0.002175090 3 6 -0.002140882 0.041614751 -0.033849492 4 1 0.006706446 -0.007516013 -0.001923446 5 1 0.000838348 -0.003488529 0.003503626 6 6 0.010681340 -0.021413439 -0.002379168 7 1 0.004401511 0.010726575 0.003315378 8 1 -0.003842792 0.006844812 -0.007084110 9 6 -0.003160398 -0.003918424 -0.030044067 10 1 -0.003804415 -0.000160300 0.008375015 11 1 -0.007555466 0.007025084 0.004679085 12 6 -0.016706860 -0.038583077 0.044664368 13 1 0.001382712 0.004403136 -0.001744695 14 6 0.015621441 0.043710931 -0.029587014 15 1 -0.001257558 -0.005034818 0.001714603 16 1 -0.002290457 -0.004206881 0.003225560 ------------------------------------------------------------------- Cartesian Forces: Max 0.044664368 RMS 0.017398676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043340442 RMS 0.011916826 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-3.22767633D-02 EMin= 2.36824093D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.917 Iteration 1 RMS(Cart)= 0.23915339 RMS(Int)= 0.01267945 Iteration 2 RMS(Cart)= 0.02153154 RMS(Int)= 0.00069303 Iteration 3 RMS(Cart)= 0.00034322 RMS(Int)= 0.00066894 Iteration 4 RMS(Cart)= 0.00000018 RMS(Int)= 0.00066894 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00250 0.00000 0.00567 0.00567 2.02768 R2 2.56096 -0.04148 0.00000 -0.06656 -0.06656 2.49439 R3 2.91018 0.00296 0.00000 0.00854 0.00854 2.91872 R4 2.02201 -0.00377 0.00000 -0.00856 -0.00856 2.01345 R5 2.02201 0.00182 0.00000 0.00413 0.00413 2.02613 R6 2.02201 0.01129 0.00000 0.02560 0.02560 2.04761 R7 2.02201 0.01019 0.00000 0.02309 0.02309 2.04510 R8 2.91018 0.01149 0.00000 0.03320 0.03320 2.94338 R9 2.02201 0.00528 0.00000 0.01197 0.01197 2.03398 R10 2.02201 0.01121 0.00000 0.02542 0.02542 2.04743 R11 2.91018 -0.00960 0.00000 -0.02774 -0.02774 2.88244 R12 2.02201 0.00225 0.00000 0.00511 0.00511 2.02711 R13 2.56096 -0.04334 0.00000 -0.06955 -0.06955 2.49141 R14 2.02201 0.00231 0.00000 0.00524 0.00524 2.02725 R15 2.02201 0.00201 0.00000 0.00455 0.00455 2.02656 A1 2.09440 -0.01558 0.00000 -0.05341 -0.05361 2.04079 A2 2.09440 -0.02131 0.00000 -0.08074 -0.08092 2.01347 A3 2.09440 0.03690 0.00000 0.13415 0.13396 2.22835 A4 2.09440 0.00971 0.00000 0.04630 0.04630 2.14069 A5 2.09440 -0.00016 0.00000 -0.00075 -0.00075 2.09364 A6 2.09440 -0.00955 0.00000 -0.04554 -0.04554 2.04885 A7 1.91063 -0.01228 0.00000 -0.03412 -0.03706 1.87358 A8 1.91063 -0.01120 0.00000 -0.03668 -0.03667 1.87396 A9 1.91063 0.03980 0.00000 0.15804 0.15710 2.06774 A10 1.91063 0.00315 0.00000 -0.03233 -0.03453 1.87610 A11 1.91063 -0.00766 0.00000 -0.01143 -0.01311 1.89753 A12 1.91063 -0.01181 0.00000 -0.04347 -0.04348 1.86715 A13 1.91063 0.00059 0.00000 0.02451 0.02343 1.93406 A14 1.91063 -0.00552 0.00000 -0.02861 -0.02799 1.88264 A15 1.91063 0.01460 0.00000 0.06153 0.06078 1.97142 A16 1.91063 -0.00083 0.00000 -0.03086 -0.03093 1.87970 A17 1.91063 -0.00427 0.00000 -0.00236 -0.00442 1.90622 A18 1.91063 -0.00459 0.00000 -0.02420 -0.02376 1.88688 A19 2.09440 -0.01225 0.00000 -0.04955 -0.04960 2.04480 A20 2.09440 0.01567 0.00000 0.05696 0.05691 2.15131 A21 2.09440 -0.00342 0.00000 -0.00741 -0.00746 2.08693 A22 2.09440 0.00296 0.00000 0.01412 0.01412 2.10852 A23 2.09440 0.00396 0.00000 0.01889 0.01888 2.11328 A24 2.09440 -0.00692 0.00000 -0.03301 -0.03301 2.06139 D1 3.14159 -0.00047 0.00000 -0.01200 -0.01215 3.12944 D2 0.00000 -0.00046 0.00000 -0.01184 -0.01199 -0.01199 D3 0.00000 0.00137 0.00000 0.02590 0.02605 0.02605 D4 3.14159 0.00138 0.00000 0.02606 0.02621 -3.11538 D5 -1.57080 0.00611 0.00000 0.04594 0.04514 -1.52565 D6 0.52360 -0.00441 0.00000 -0.03702 -0.03654 0.48706 D7 2.61799 -0.00136 0.00000 -0.01594 -0.01593 2.60206 D8 1.57080 0.00427 0.00000 0.00805 0.00746 1.57825 D9 -2.61799 -0.00625 0.00000 -0.07491 -0.07423 -2.69222 D10 -0.52360 -0.00319 0.00000 -0.05383 -0.05362 -0.57722 D11 1.04720 0.00310 0.00000 0.03743 0.03873 1.08593 D12 3.14159 -0.00092 0.00000 -0.00288 -0.00206 3.13953 D13 -1.04720 -0.00098 0.00000 -0.01236 -0.01218 -1.05938 D14 -1.04720 -0.00154 0.00000 -0.01056 -0.01040 -1.05760 D15 1.04720 -0.00556 0.00000 -0.05087 -0.05120 0.99600 D16 3.14159 -0.00562 0.00000 -0.06035 -0.06132 3.08027 D17 3.14159 0.00652 0.00000 0.06266 0.06281 -3.07878 D18 -1.04720 0.00250 0.00000 0.02235 0.02202 -1.02518 D19 1.04720 0.00244 0.00000 0.01287 0.01190 1.05909 D20 -0.52360 0.00220 0.00000 0.01912 0.01936 -0.50424 D21 2.61799 0.00310 0.00000 0.03778 0.03784 2.65584 D22 -2.61799 -0.00486 0.00000 -0.04712 -0.04696 -2.66495 D23 0.52360 -0.00396 0.00000 -0.02847 -0.02848 0.49512 D24 1.57080 0.00157 0.00000 0.00694 0.00680 1.57759 D25 -1.57080 0.00247 0.00000 0.02560 0.02528 -1.54552 D26 0.00000 -0.00116 0.00000 -0.02034 -0.02047 -0.02047 D27 -3.14159 -0.00099 0.00000 -0.01762 -0.01774 3.12385 D28 -3.14159 -0.00026 0.00000 -0.00169 -0.00156 3.14003 D29 0.00000 -0.00008 0.00000 0.00104 0.00116 0.00117 Item Value Threshold Converged? Maximum Force 0.043340 0.000450 NO RMS Force 0.011917 0.000300 NO Maximum Displacement 0.888592 0.001800 NO RMS Displacement 0.247214 0.001200 NO Predicted change in Energy=-1.801800D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.837309 0.257413 -0.455771 2 1 0 2.346597 0.577209 -1.344417 3 6 0 2.340997 -0.783987 0.179934 4 1 0 1.915188 -1.171250 1.076564 5 1 0 3.213469 -1.274931 -0.203921 6 6 0 0.616692 1.111889 -0.048945 7 1 0 0.982045 1.923691 0.568767 8 1 0 0.211731 1.547807 -0.952926 9 6 0 -0.564843 0.415006 0.688854 10 1 0 -0.241603 0.011720 1.632981 11 1 0 -1.318931 1.165902 0.892264 12 6 0 -1.210243 -0.693764 -0.136189 13 1 0 -1.172379 -0.595072 -1.203669 14 6 0 -1.816884 -1.734306 0.399935 15 1 0 -1.865291 -1.853514 1.464964 16 1 0 -2.273246 -2.485989 -0.213878 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073002 0.000000 3 C 1.319976 2.043657 0.000000 4 H 2.096472 3.017345 1.065472 0.000000 5 H 2.074927 2.341500 1.072183 1.826451 0.000000 6 C 1.544520 2.226365 2.572928 2.857549 3.530464 7 H 2.134863 2.708374 3.054417 3.272198 3.975863 8 H 2.134194 2.377599 3.354759 3.796560 4.187993 9 C 2.665584 3.554853 3.184414 2.969357 4.234214 10 H 2.957217 3.985406 3.068276 2.522056 4.119126 11 H 3.550269 4.334212 4.207678 3.994468 5.263263 12 C 3.208496 3.965640 3.566424 3.386309 4.462239 13 H 3.216257 3.711771 3.780722 3.881304 4.549436 14 C 4.248801 5.071532 4.270771 3.834478 5.087250 15 H 4.674879 5.616141 4.526373 3.861135 5.377150 16 H 4.947871 5.657229 4.933876 4.575671 5.618789 6 7 8 9 10 6 C 0.000000 7 H 1.083547 0.000000 8 H 1.082220 1.746488 0.000000 9 C 1.557568 2.164120 2.140501 0.000000 10 H 2.185388 2.507090 3.041709 1.076336 0.000000 11 H 2.153005 2.444051 2.427654 1.083453 1.743971 12 C 2.570153 3.486282 2.777357 1.525322 2.136804 13 H 2.729081 3.758622 2.563311 2.229574 3.046494 14 C 3.771553 4.609062 4.088738 2.504121 2.655281 15 H 4.152804 4.814330 4.661459 2.727581 2.478647 16 H 4.617756 5.536671 4.795082 3.485590 3.711740 11 12 13 14 15 11 H 0.000000 12 C 2.127883 0.000000 13 H 2.741431 1.072702 0.000000 14 C 2.983547 1.318397 2.069973 0.000000 15 H 3.121437 2.082738 3.030744 1.072772 0.000000 16 H 3.933266 2.085205 2.401491 1.072409 1.839827 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.769863 0.079789 0.355390 2 1 0 2.464066 -0.061968 1.161195 3 6 0 1.816720 1.237270 -0.277365 4 1 0 1.177306 1.470620 -1.097077 5 1 0 2.519081 1.987063 0.029354 6 6 0 0.859050 -1.128732 0.046458 7 1 0 1.390996 -1.764077 -0.651713 8 1 0 0.738382 -1.685864 0.966372 9 6 0 -0.569488 -0.858280 -0.512251 10 1 0 -0.519549 -0.358744 -1.464338 11 1 0 -1.052460 -1.815622 -0.667504 12 6 0 -1.435316 -0.039254 0.439665 13 1 0 -1.232539 -0.132479 1.488893 14 6 0 -2.414181 0.744876 0.033297 15 1 0 -2.633288 0.853879 -1.011188 16 1 0 -3.011886 1.293178 0.734847 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9046061 2.1201471 1.7585496 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5424016315 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.47D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998035 -0.002733 0.005148 0.062387 Ang= -7.18 deg. 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 canonical form, NReq=4722945. 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) = -231.684841035 A.U. after 13 cycles NFock= 13 Conv=0.49D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.008592700 -0.003233292 0.008328529 2 1 -0.001863705 0.004222844 -0.002656939 3 6 -0.004510100 0.008826168 -0.005455852 4 1 -0.002405099 -0.003626498 0.004369535 5 1 0.000852808 -0.001943089 0.001898820 6 6 0.004890396 -0.008260115 -0.003153699 7 1 -0.000725348 0.002998612 0.000233625 8 1 0.000420314 0.003147095 -0.001451681 9 6 0.006479067 -0.006120636 -0.011957718 10 1 0.001709179 -0.000937212 0.004984817 11 1 0.000532367 0.003250290 0.000722510 12 6 0.001522545 -0.000802429 0.007725542 13 1 0.000755166 0.002253192 -0.001942989 14 6 0.003621724 0.004940291 -0.004680355 15 1 -0.001299639 -0.003327042 0.000928225 16 1 -0.001386975 -0.001388181 0.002107630 ------------------------------------------------------------------- Cartesian Forces: Max 0.011957718 RMS 0.004320184 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.017331179 RMS 0.004191453 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= -1.01D-02 DEPred=-1.80D-02 R= 5.61D-01 TightC=F SS= 1.41D+00 RLast= 3.50D-01 DXNew= 5.0454D-01 1.0490D+00 Trust test= 5.61D-01 RLast= 3.50D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00237 0.00237 0.00239 0.01239 0.01248 Eigenvalues --- 0.02677 0.02681 0.02681 0.02682 0.03412 Eigenvalues --- 0.03958 0.05275 0.05422 0.09312 0.10116 Eigenvalues --- 0.12784 0.13368 0.15250 0.15997 0.15999 Eigenvalues --- 0.16000 0.16000 0.16084 0.21219 0.21991 Eigenvalues --- 0.22023 0.26032 0.28305 0.28519 0.35188 Eigenvalues --- 0.36491 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39249 Eigenvalues --- 0.52893 0.54227 RFO step: Lambda=-3.91176231D-03 EMin= 2.36758507D-03 Quartic linear search produced a step of -0.19496. Iteration 1 RMS(Cart)= 0.13699584 RMS(Int)= 0.00498016 Iteration 2 RMS(Cart)= 0.00708348 RMS(Int)= 0.00015727 Iteration 3 RMS(Cart)= 0.00002240 RMS(Int)= 0.00015601 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00015601 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02768 0.00257 -0.00111 0.00744 0.00633 2.03401 R2 2.49439 -0.00449 0.01298 -0.02994 -0.01697 2.47743 R3 2.91872 -0.01711 -0.00167 -0.04488 -0.04655 2.87217 R4 2.01345 0.00596 0.00167 0.00985 0.01152 2.02497 R5 2.02613 0.00090 -0.00080 0.00334 0.00253 2.02866 R6 2.04761 0.00214 -0.00499 0.01326 0.00827 2.05587 R7 2.04510 0.00232 -0.00450 0.01281 0.00831 2.05340 R8 2.94338 -0.00910 -0.00647 -0.01444 -0.02091 2.92246 R9 2.03398 0.00524 -0.00233 0.01528 0.01294 2.04692 R10 2.04743 0.00202 -0.00496 0.01294 0.00799 2.05542 R11 2.88244 -0.00482 0.00541 -0.02254 -0.01714 2.86530 R12 2.02711 0.00217 -0.00100 0.00637 0.00538 2.03249 R13 2.49141 -0.00128 0.01356 -0.02622 -0.01266 2.47875 R14 2.02725 0.00135 -0.00102 0.00467 0.00365 2.03089 R15 2.02656 0.00036 -0.00089 0.00231 0.00142 2.02798 A1 2.04079 0.00859 0.01045 0.02049 0.03074 2.07153 A2 2.01347 -0.00093 0.01578 -0.03450 -0.01892 1.99455 A3 2.22835 -0.00766 -0.02612 0.01507 -0.01125 2.21710 A4 2.14069 -0.00048 -0.00903 0.01129 0.00221 2.14290 A5 2.09364 0.00295 0.00015 0.01430 0.01439 2.10804 A6 2.04885 -0.00247 0.00888 -0.02559 -0.01676 2.03209 A7 1.87358 0.00644 0.00722 0.00107 0.00827 1.88184 A8 1.87396 0.00469 0.00715 0.00911 0.01667 1.89064 A9 2.06774 -0.01733 -0.03063 -0.01707 -0.04759 2.02015 A10 1.87610 -0.00338 0.00673 -0.00791 -0.00088 1.87522 A11 1.89753 0.00350 0.00256 -0.00602 -0.00354 1.89398 A12 1.86715 0.00679 0.00848 0.02119 0.02996 1.89711 A13 1.93406 0.00003 -0.00457 -0.00344 -0.00782 1.92624 A14 1.88264 -0.00099 0.00546 -0.01482 -0.00949 1.87315 A15 1.97142 -0.00223 -0.01185 0.00947 -0.00223 1.96918 A16 1.87970 -0.00038 0.00603 -0.00522 0.00072 1.88042 A17 1.90622 0.00118 0.00086 0.00014 0.00136 1.90758 A18 1.88688 0.00249 0.00463 0.01346 0.01800 1.90488 A19 2.04480 -0.00430 0.00967 -0.03352 -0.02386 2.02094 A20 2.15131 0.00427 -0.01110 0.03337 0.02228 2.17358 A21 2.08693 0.00003 0.00145 0.00024 0.00169 2.08862 A22 2.10852 0.00268 -0.00275 0.01734 0.01459 2.12310 A23 2.11328 0.00151 -0.00368 0.01297 0.00929 2.12257 A24 2.06139 -0.00419 0.00644 -0.03031 -0.02388 2.03751 D1 3.12944 0.00120 0.00237 0.04493 0.04763 -3.10611 D2 -0.01199 0.00043 0.00234 0.02476 0.02743 0.01544 D3 0.02605 0.00093 -0.00508 0.01011 0.00469 0.03074 D4 -3.11538 0.00016 -0.00511 -0.01007 -0.01551 -3.13089 D5 -1.52565 -0.00077 -0.00880 0.11529 0.10684 -1.41882 D6 0.48706 0.00081 0.00712 0.11115 0.11846 0.60552 D7 2.60206 0.00169 0.00311 0.13504 0.13832 2.74038 D8 1.57825 -0.00032 -0.00145 0.15066 0.14909 1.72734 D9 -2.69222 0.00125 0.01447 0.14652 0.16071 -2.53151 D10 -0.57722 0.00213 0.01045 0.17041 0.18057 -0.39665 D11 1.08593 -0.00005 -0.00755 -0.00427 -0.01185 1.07408 D12 3.13953 -0.00108 0.00040 -0.02139 -0.02089 3.11865 D13 -1.05938 0.00000 0.00237 -0.00876 -0.00620 -1.06558 D14 -1.05760 0.00119 0.00203 0.01233 0.01420 -1.04340 D15 0.99600 0.00016 0.00998 -0.00479 0.00516 1.00116 D16 3.08027 0.00124 0.01195 0.00783 0.01985 3.10012 D17 -3.07878 -0.00017 -0.01225 0.01350 0.00110 -3.07768 D18 -1.02518 -0.00120 -0.00429 -0.00361 -0.00793 -1.03311 D19 1.05909 -0.00012 -0.00232 0.00901 0.00675 1.06585 D20 -0.50424 -0.00046 -0.00378 -0.06869 -0.07254 -0.57678 D21 2.65584 -0.00043 -0.00738 -0.07431 -0.08168 2.57416 D22 -2.66495 0.00019 0.00916 -0.07101 -0.06189 -2.72684 D23 0.49512 0.00021 0.00555 -0.07663 -0.07103 0.42410 D24 1.57759 -0.00140 -0.00133 -0.07237 -0.07371 1.50388 D25 -1.54552 -0.00137 -0.00493 -0.07798 -0.08284 -1.62836 D26 -0.02047 -0.00052 0.00399 -0.00954 -0.00549 -0.02595 D27 3.12385 -0.00049 0.00346 -0.00883 -0.00531 3.11854 D28 3.14003 -0.00045 0.00030 -0.01495 -0.01471 3.12533 D29 0.00117 -0.00042 -0.00023 -0.01425 -0.01453 -0.01337 Item Value Threshold Converged? Maximum Force 0.017331 0.000450 NO RMS Force 0.004191 0.000300 NO Maximum Displacement 0.594585 0.001800 NO RMS Displacement 0.136276 0.001200 NO Predicted change in Energy=-2.333010D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.804497 0.275005 -0.423377 2 1 0 2.395566 0.633744 -1.248289 3 6 0 2.158851 -0.840908 0.166442 4 1 0 1.600548 -1.273949 0.972069 5 1 0 3.029192 -1.380372 -0.155949 6 6 0 0.614772 1.155356 -0.077545 7 1 0 0.976972 1.979951 0.532723 8 1 0 0.224035 1.579018 -0.998722 9 6 0 -0.540985 0.457092 0.676324 10 1 0 -0.194880 0.079991 1.630943 11 1 0 -1.300838 1.210028 0.873198 12 6 0 -1.159368 -0.677924 -0.116372 13 1 0 -1.175702 -0.548557 -1.183986 14 6 0 -1.666415 -1.765330 0.413724 15 1 0 -1.653674 -1.934046 1.475023 16 1 0 -2.111964 -2.531275 -0.191659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076353 0.000000 3 C 1.310998 2.057206 0.000000 4 H 2.094785 3.033370 1.071570 0.000000 5 H 2.076457 2.377258 1.073523 1.823397 0.000000 6 C 1.519889 2.194071 2.535505 2.823998 3.502213 7 H 2.122679 2.645124 3.080300 3.342116 3.997205 8 H 2.128222 2.381464 3.310161 3.730714 4.163792 9 C 2.596879 3.515490 3.038733 2.769500 4.100624 10 H 2.873286 3.912420 2.921108 2.343252 3.964882 11 H 3.492632 4.300722 4.083539 3.820727 5.149610 12 C 3.128389 3.954651 3.334236 3.026067 4.247239 13 H 3.184079 3.762436 3.609484 3.589196 4.407937 14 C 4.112290 5.001753 3.943142 3.350560 4.745677 15 H 4.521369 5.514192 4.176444 3.358370 4.989575 16 H 4.823646 5.608176 4.607108 4.088750 5.268524 6 7 8 9 10 6 C 0.000000 7 H 1.087920 0.000000 8 H 1.086615 1.752992 0.000000 9 C 1.546501 2.154974 2.156329 0.000000 10 H 2.175059 2.487806 3.055767 1.083186 0.000000 11 H 2.139267 2.428399 2.442432 1.087680 1.753370 12 C 2.551470 3.471249 2.790364 1.516254 2.134896 13 H 2.708012 3.738241 2.553461 2.207929 3.046459 14 C 3.738391 4.585715 4.093100 2.504938 2.655607 15 H 4.135302 4.809117 4.689011 2.755638 2.491733 16 H 4.586868 5.515198 4.796118 3.485930 3.716961 11 12 13 14 15 11 H 0.000000 12 C 2.136264 0.000000 13 H 2.709296 1.075548 0.000000 14 C 3.032741 1.311698 2.067369 0.000000 15 H 3.220542 2.086797 3.036177 1.074702 0.000000 16 H 3.973561 2.085190 2.406755 1.073161 1.828809 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.737299 0.156068 0.303752 2 1 0 2.530390 0.049507 1.023604 3 6 0 1.549328 1.326080 -0.257013 4 1 0 0.760322 1.513697 -0.957391 5 1 0 2.181787 2.159149 -0.015263 6 6 0 0.940959 -1.115054 0.058484 7 1 0 1.502322 -1.729709 -0.641974 8 1 0 0.876517 -1.663738 0.994179 9 6 0 -0.487836 -0.915672 -0.498702 10 1 0 -0.450948 -0.427000 -1.464688 11 1 0 -0.919860 -1.903354 -0.643224 12 6 0 -1.376533 -0.115875 0.433804 13 1 0 -1.191708 -0.248911 1.484968 14 6 0 -2.331275 0.692622 0.039660 15 1 0 -2.533600 0.860471 -1.002394 16 1 0 -2.946871 1.220877 0.742271 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7311310 2.3394066 1.8695337 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.6011252560 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999598 -0.000425 -0.005171 -0.027879 Ang= -3.25 deg. 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 canonical form, NReq=4723260. 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) = -231.687711018 A.U. after 13 cycles NFock= 13 Conv=0.18D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.004668025 0.005038714 -0.004879665 2 1 0.001422256 0.001335846 0.001102516 3 6 0.001108967 -0.004734171 0.002192475 4 1 -0.000018070 -0.000411608 0.000394066 5 1 0.000020754 -0.000610639 0.000883312 6 6 0.001972442 -0.003679983 0.001300594 7 1 -0.001333204 0.001480972 -0.001928536 8 1 0.000033928 0.000822454 0.001162623 9 6 0.001885138 -0.001264868 -0.002453467 10 1 -0.000391342 0.001679419 0.001312003 11 1 0.000070429 -0.001005629 0.000667413 12 6 0.003099528 0.005870162 -0.001705944 13 1 -0.000891042 0.000932353 -0.000502260 14 6 -0.001571496 -0.004039070 0.001615960 15 1 -0.000563333 -0.000928777 0.000118808 16 1 -0.000176932 -0.000485173 0.000720102 ------------------------------------------------------------------- Cartesian Forces: Max 0.005870162 RMS 0.002162079 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.006761388 RMS 0.001419043 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.87D-03 DEPred=-2.33D-03 R= 1.23D+00 TightC=F SS= 1.41D+00 RLast= 4.19D-01 DXNew= 8.4853D-01 1.2559D+00 Trust test= 1.23D+00 RLast= 4.19D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00191 0.00237 0.00239 0.01257 0.01305 Eigenvalues --- 0.02679 0.02681 0.02683 0.02728 0.03643 Eigenvalues --- 0.03976 0.05306 0.05446 0.09284 0.09709 Eigenvalues --- 0.12782 0.13129 0.15551 0.16000 0.16000 Eigenvalues --- 0.16000 0.16055 0.16320 0.21748 0.21991 Eigenvalues --- 0.22330 0.25373 0.28268 0.28546 0.30925 Eigenvalues --- 0.37066 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37333 0.37690 Eigenvalues --- 0.53961 0.60866 RFO step: Lambda=-1.37885149D-03 EMin= 1.91472856D-03 Quartic linear search produced a step of 0.20441. Iteration 1 RMS(Cart)= 0.09991763 RMS(Int)= 0.00645715 Iteration 2 RMS(Cart)= 0.00808930 RMS(Int)= 0.00013950 Iteration 3 RMS(Cart)= 0.00006023 RMS(Int)= 0.00012858 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00012858 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03401 0.00038 0.00129 0.00141 0.00271 2.03672 R2 2.47743 0.00676 -0.00347 0.00931 0.00584 2.48327 R3 2.87217 -0.00196 -0.00951 -0.00597 -0.01549 2.85669 R4 2.02497 0.00047 0.00236 0.00055 0.00291 2.02788 R5 2.02866 0.00006 0.00052 0.00042 0.00094 2.02960 R6 2.05587 -0.00040 0.00169 0.00049 0.00217 2.05805 R7 2.05340 -0.00068 0.00170 -0.00051 0.00119 2.05459 R8 2.92246 -0.00155 -0.00428 -0.00316 -0.00744 2.91503 R9 2.04692 0.00045 0.00265 0.00193 0.00457 2.05150 R10 2.05542 -0.00062 0.00163 -0.00018 0.00145 2.05687 R11 2.86530 -0.00110 -0.00350 -0.00585 -0.00935 2.85595 R12 2.03249 0.00062 0.00110 0.00211 0.00321 2.03570 R13 2.47875 0.00641 -0.00259 0.00828 0.00570 2.48444 R14 2.03089 0.00026 0.00075 0.00106 0.00181 2.03270 R15 2.02798 0.00001 0.00029 0.00034 0.00063 2.02861 A1 2.07153 0.00122 0.00628 0.00186 0.00756 2.07909 A2 1.99455 0.00107 -0.00387 0.00014 -0.00431 1.99024 A3 2.21710 -0.00229 -0.00230 -0.00173 -0.00460 2.21249 A4 2.14290 -0.00027 0.00045 0.00129 0.00172 2.14462 A5 2.10804 0.00119 0.00294 0.00782 0.01074 2.11877 A6 2.03209 -0.00092 -0.00343 -0.00891 -0.01236 2.01973 A7 1.88184 0.00138 0.00169 0.00902 0.01059 1.89243 A8 1.89064 0.00100 0.00341 0.00602 0.00949 1.90013 A9 2.02015 -0.00220 -0.00973 0.00453 -0.00522 2.01494 A10 1.87522 -0.00138 -0.00018 -0.02201 -0.02222 1.85300 A11 1.89398 0.00033 -0.00072 -0.00092 -0.00172 1.89227 A12 1.89711 0.00086 0.00612 0.00106 0.00723 1.90434 A13 1.92624 -0.00053 -0.00160 0.00009 -0.00162 1.92462 A14 1.87315 0.00118 -0.00194 0.00465 0.00271 1.87586 A15 1.96918 -0.00066 -0.00046 0.00404 0.00354 1.97272 A16 1.88042 -0.00090 0.00015 -0.01672 -0.01656 1.86386 A17 1.90758 0.00154 0.00028 0.01721 0.01745 1.92503 A18 1.90488 -0.00068 0.00368 -0.01090 -0.00719 1.89768 A19 2.02094 -0.00074 -0.00488 -0.00735 -0.01232 2.00862 A20 2.17358 0.00071 0.00455 0.00699 0.01145 2.18503 A21 2.08862 0.00003 0.00034 0.00014 0.00039 2.08901 A22 2.12310 0.00083 0.00298 0.00632 0.00930 2.13240 A23 2.12257 0.00048 0.00190 0.00436 0.00626 2.12883 A24 2.03751 -0.00132 -0.00488 -0.01067 -0.01555 2.02196 D1 -3.10611 -0.00046 0.00974 -0.03960 -0.02991 -3.13601 D2 0.01544 -0.00019 0.00561 -0.02733 -0.02176 -0.00632 D3 0.03074 0.00039 0.00096 0.03340 0.03441 0.06515 D4 -3.13089 0.00066 -0.00317 0.04567 0.04255 -3.08834 D5 -1.41882 0.00126 0.02184 0.19943 0.22122 -1.19759 D6 0.60552 0.00088 0.02421 0.18145 0.20563 0.81115 D7 2.74038 0.00126 0.02827 0.19068 0.21891 2.95929 D8 1.72734 0.00044 0.03047 0.12918 0.15969 1.88703 D9 -2.53151 0.00006 0.03285 0.11119 0.14409 -2.38742 D10 -0.39665 0.00044 0.03691 0.12042 0.15737 -0.23928 D11 1.07408 0.00052 -0.00242 -0.02032 -0.02270 1.05138 D12 3.11865 -0.00016 -0.00427 -0.03758 -0.04179 3.07685 D13 -1.06558 -0.00061 -0.00127 -0.04556 -0.04678 -1.11236 D14 -1.04340 -0.00003 0.00290 -0.03447 -0.03161 -1.07501 D15 1.00116 -0.00071 0.00105 -0.05173 -0.05070 0.95046 D16 3.10012 -0.00116 0.00406 -0.05972 -0.05568 3.04444 D17 -3.07768 0.00096 0.00023 -0.00841 -0.00822 -3.08590 D18 -1.03311 0.00028 -0.00162 -0.02567 -0.02731 -1.06042 D19 1.06585 -0.00017 0.00138 -0.03365 -0.03229 1.03355 D20 -0.57678 -0.00077 -0.01483 -0.09569 -0.11045 -0.68723 D21 2.57416 -0.00044 -0.01670 -0.06811 -0.08479 2.48937 D22 -2.72684 -0.00076 -0.01265 -0.11121 -0.12389 -2.85073 D23 0.42410 -0.00043 -0.01452 -0.08363 -0.09823 0.32586 D24 1.50388 -0.00017 -0.01507 -0.09466 -0.10969 1.39419 D25 -1.62836 0.00016 -0.01693 -0.06708 -0.08403 -1.71239 D26 -0.02595 -0.00010 -0.00112 -0.01094 -0.01210 -0.03806 D27 3.11854 -0.00017 -0.00109 -0.01379 -0.01491 3.10363 D28 3.12533 0.00025 -0.00301 0.01767 0.01471 3.14003 D29 -0.01337 0.00018 -0.00297 0.01483 0.01190 -0.00147 Item Value Threshold Converged? Maximum Force 0.006761 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.335599 0.001800 NO RMS Displacement 0.101982 0.001200 NO Predicted change in Energy=-1.106910D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.812894 0.282849 -0.400256 2 1 0 2.518256 0.718409 -1.089004 3 6 0 2.083838 -0.883929 0.140157 4 1 0 1.422957 -1.374579 0.828677 5 1 0 2.988641 -1.412775 -0.094726 6 6 0 0.614958 1.158085 -0.110202 7 1 0 0.950406 2.022531 0.461011 8 1 0 0.228120 1.547038 -1.048909 9 6 0 -0.531561 0.476767 0.664915 10 1 0 -0.178506 0.130501 1.631348 11 1 0 -1.289384 1.233408 0.859651 12 6 0 -1.167397 -0.661414 -0.099480 13 1 0 -1.290081 -0.489855 -1.155877 14 6 0 -1.596641 -1.784679 0.432019 15 1 0 -1.493555 -1.998076 1.481247 16 1 0 -2.072337 -2.546458 -0.156025 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077785 0.000000 3 C 1.314089 2.065682 0.000000 4 H 2.099857 3.042660 1.073109 0.000000 5 H 2.085874 2.398291 1.074019 1.818103 0.000000 6 C 1.511694 2.184928 2.527866 2.819352 3.499133 7 H 2.124184 2.561529 3.136100 3.449469 4.032935 8 H 2.128482 2.435766 3.281337 3.672712 4.158298 9 C 2.582375 3.526472 2.994524 2.697117 4.066847 10 H 2.848912 3.875368 2.893254 2.339707 3.923245 11 H 3.480669 4.308202 4.047149 3.762891 5.120021 12 C 3.140737 4.057968 3.267640 2.842536 4.223413 13 H 3.285801 3.995973 3.635703 3.475884 4.503919 14 C 4.073363 5.050875 3.800324 3.073026 4.630398 15 H 4.435682 5.484533 3.979646 3.052971 4.787102 16 H 4.812447 5.709934 4.486148 3.815759 5.186761 6 7 8 9 10 6 C 0.000000 7 H 1.089071 0.000000 8 H 1.087245 1.740015 0.000000 9 C 1.542565 2.151090 2.158654 0.000000 10 H 2.172213 2.494776 3.058709 1.085606 0.000000 11 H 2.138413 2.407964 2.458411 1.088450 1.745271 12 C 2.547054 3.464506 2.779594 1.511305 2.144947 13 H 2.727328 3.734460 2.542697 2.196587 3.064158 14 C 3.720892 4.580736 4.077161 2.510533 2.667848 15 H 4.115809 4.814468 4.683341 2.777890 2.506536 16 H 4.576822 5.513018 4.779755 3.491107 3.734623 11 12 13 14 15 11 H 0.000000 12 C 2.127243 0.000000 13 H 2.651790 1.077246 0.000000 14 C 3.063678 1.314711 2.071706 0.000000 15 H 3.297052 2.095648 3.044758 1.075660 0.000000 16 H 3.991491 2.091771 2.416867 1.073494 1.821090 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.742590 0.187999 0.268362 2 1 0 2.656998 0.070665 0.826674 3 6 0 1.435006 1.371085 -0.213848 4 1 0 0.538465 1.556920 -0.773528 5 1 0 2.072002 2.221665 -0.058073 6 6 0 0.973187 -1.098002 0.069767 7 1 0 1.541698 -1.739005 -0.602533 8 1 0 0.919968 -1.626042 1.018684 9 6 0 -0.451560 -0.936871 -0.499125 10 1 0 -0.415630 -0.461206 -1.474314 11 1 0 -0.857771 -1.935194 -0.651003 12 6 0 -1.373497 -0.172958 0.423107 13 1 0 -1.259014 -0.396016 1.470770 14 6 0 -2.294001 0.682276 0.036179 15 1 0 -2.442051 0.935288 -0.998765 16 1 0 -2.945021 1.171758 0.735441 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6713001 2.4215924 1.8964620 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.3678871246 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999911 -0.005523 -0.001116 -0.012075 Ang= -1.53 deg. 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 canonical form, NReq=4723366. 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) = -231.688690069 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.002910296 0.004439986 0.000767691 2 1 -0.000063140 -0.001032369 0.000132688 3 6 0.000194956 -0.003861354 0.001632725 4 1 0.000488791 0.001078411 -0.001126610 5 1 -0.000265382 0.000436254 -0.000902446 6 6 -0.001644285 -0.000698392 0.000403329 7 1 0.000448851 -0.000626985 -0.001042175 8 1 -0.000539461 -0.000644981 0.000071791 9 6 0.000095831 0.000669127 0.002131192 10 1 -0.000237811 0.000238603 -0.000919698 11 1 0.000008405 -0.000671989 -0.000466592 12 6 -0.000992440 0.002377399 -0.001672524 13 1 -0.000268080 -0.000426186 0.000315684 14 6 -0.000673164 -0.002396023 0.001387614 15 1 0.000231663 0.000748218 -0.000224183 16 1 0.000304971 0.000370280 -0.000488485 ------------------------------------------------------------------- Cartesian Forces: Max 0.004439986 RMS 0.001312077 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.003790820 RMS 0.000866637 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 Update second derivatives using D2CorX and points 3 4 DE= -9.79D-04 DEPred=-1.11D-03 R= 8.84D-01 TightC=F SS= 1.41D+00 RLast= 5.43D-01 DXNew= 1.4270D+00 1.6285D+00 Trust test= 8.84D-01 RLast= 5.43D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00164 0.00236 0.00263 0.01264 0.01624 Eigenvalues --- 0.02679 0.02681 0.02723 0.02764 0.03604 Eigenvalues --- 0.03838 0.05243 0.05412 0.09337 0.09738 Eigenvalues --- 0.12699 0.13218 0.15953 0.15995 0.16000 Eigenvalues --- 0.16016 0.16103 0.16390 0.21781 0.21999 Eigenvalues --- 0.22305 0.26298 0.28373 0.28535 0.33461 Eigenvalues --- 0.37129 0.37222 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37339 0.39506 Eigenvalues --- 0.53970 0.56264 RFO step: Lambda=-7.11090550D-04 EMin= 1.64185769D-03 Quartic linear search produced a step of 0.11113. Iteration 1 RMS(Cart)= 0.07088609 RMS(Int)= 0.00281951 Iteration 2 RMS(Cart)= 0.00575168 RMS(Int)= 0.00008979 Iteration 3 RMS(Cart)= 0.00001818 RMS(Int)= 0.00008934 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008934 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03672 -0.00054 0.00030 -0.00038 -0.00008 2.03664 R2 2.48327 0.00201 0.00065 0.00131 0.00196 2.48523 R3 2.85669 0.00188 -0.00172 -0.00001 -0.00173 2.85496 R4 2.02788 -0.00152 0.00032 -0.00272 -0.00240 2.02548 R5 2.02960 -0.00024 0.00010 -0.00020 -0.00009 2.02951 R6 2.05805 -0.00091 0.00024 -0.00084 -0.00060 2.05745 R7 2.05459 -0.00010 0.00013 0.00123 0.00136 2.05595 R8 2.91503 0.00077 -0.00083 0.00026 -0.00057 2.91446 R9 2.05150 -0.00097 0.00051 -0.00050 0.00001 2.05151 R10 2.05687 -0.00056 0.00016 0.00001 0.00017 2.05705 R11 2.85595 0.00043 -0.00104 -0.00196 -0.00300 2.85296 R12 2.03570 -0.00035 0.00036 0.00009 0.00045 2.03615 R13 2.48444 0.00141 0.00063 0.00060 0.00123 2.48568 R14 2.03270 -0.00034 0.00020 -0.00024 -0.00004 2.03266 R15 2.02861 -0.00013 0.00007 -0.00004 0.00003 2.02864 A1 2.07909 -0.00127 0.00084 -0.00294 -0.00250 2.07659 A2 1.99024 0.00036 -0.00048 -0.00046 -0.00134 1.98890 A3 2.21249 0.00095 -0.00051 0.00609 0.00518 2.21767 A4 2.14462 -0.00026 0.00019 -0.00018 -0.00008 2.14454 A5 2.11877 -0.00069 0.00119 -0.00174 -0.00063 2.11815 A6 2.01973 0.00094 -0.00137 0.00167 0.00021 2.01995 A7 1.89243 -0.00200 0.00118 -0.01149 -0.01031 1.88212 A8 1.90013 -0.00066 0.00106 0.00259 0.00359 1.90372 A9 2.01494 0.00379 -0.00058 0.01636 0.01574 2.03068 A10 1.85300 0.00058 -0.00247 -0.00547 -0.00795 1.84505 A11 1.89227 -0.00032 -0.00019 -0.00011 -0.00026 1.89200 A12 1.90434 -0.00160 0.00080 -0.00368 -0.00296 1.90138 A13 1.92462 -0.00040 -0.00018 0.00111 0.00085 1.92547 A14 1.87586 0.00012 0.00030 -0.00251 -0.00220 1.87366 A15 1.97272 0.00088 0.00039 0.00556 0.00591 1.97862 A16 1.86386 0.00024 -0.00184 -0.00130 -0.00311 1.86074 A17 1.92503 0.00011 0.00194 0.00692 0.00882 1.93385 A18 1.89768 -0.00100 -0.00080 -0.01068 -0.01146 1.88622 A19 2.00862 0.00083 -0.00137 -0.00035 -0.00173 2.00689 A20 2.18503 -0.00071 0.00127 0.00171 0.00297 2.18800 A21 2.08901 -0.00012 0.00004 -0.00113 -0.00110 2.08791 A22 2.13240 -0.00056 0.00103 -0.00061 0.00042 2.13282 A23 2.12883 -0.00037 0.00070 -0.00020 0.00049 2.12932 A24 2.02196 0.00093 -0.00173 0.00082 -0.00091 2.02105 D1 -3.13601 0.00055 -0.00332 0.03793 0.03458 -3.10143 D2 -0.00632 -0.00011 -0.00242 0.01177 0.00933 0.00301 D3 0.06515 -0.00030 0.00382 -0.02078 -0.01693 0.04821 D4 -3.08834 -0.00095 0.00473 -0.04694 -0.04219 -3.13053 D5 -1.19759 0.00037 0.02458 0.09418 0.11872 -1.07887 D6 0.81115 -0.00036 0.02285 0.08296 0.10576 0.91691 D7 2.95929 -0.00028 0.02433 0.09188 0.11624 3.07553 D8 1.88703 0.00114 0.01775 0.15025 0.16799 2.05502 D9 -2.38742 0.00040 0.01601 0.13902 0.15503 -2.23239 D10 -0.23928 0.00049 0.01749 0.14795 0.16550 -0.07378 D11 1.05138 -0.00041 -0.00252 -0.08072 -0.08324 0.96814 D12 3.07685 -0.00027 -0.00464 -0.08310 -0.08773 2.98912 D13 -1.11236 -0.00090 -0.00520 -0.09471 -0.09990 -1.21226 D14 -1.07501 -0.00016 -0.00351 -0.07691 -0.08043 -1.15544 D15 0.95046 -0.00002 -0.00563 -0.07929 -0.08492 0.86554 D16 3.04444 -0.00064 -0.00619 -0.09089 -0.09709 2.94735 D17 -3.08590 0.00018 -0.00091 -0.06842 -0.06933 3.12796 D18 -1.06042 0.00033 -0.00303 -0.07079 -0.07382 -1.13424 D19 1.03355 -0.00030 -0.00359 -0.08240 -0.08599 0.94756 D20 -0.68723 0.00001 -0.01227 -0.04376 -0.05600 -0.74322 D21 2.48937 -0.00013 -0.00942 -0.05171 -0.06110 2.42827 D22 -2.85073 -0.00020 -0.01377 -0.05456 -0.06836 -2.91910 D23 0.32586 -0.00033 -0.01092 -0.06251 -0.07347 0.25240 D24 1.39419 0.00003 -0.01219 -0.05066 -0.06283 1.33136 D25 -1.71239 -0.00010 -0.00934 -0.05860 -0.06794 -1.78033 D26 -0.03806 0.00014 -0.00134 0.00461 0.00326 -0.03480 D27 3.10363 0.00025 -0.00166 0.00867 0.00701 3.11063 D28 3.14003 -0.00002 0.00163 -0.00370 -0.00206 3.13798 D29 -0.00147 0.00009 0.00132 0.00037 0.00169 0.00022 Item Value Threshold Converged? Maximum Force 0.003791 0.000450 NO RMS Force 0.000867 0.000300 NO Maximum Displacement 0.238029 0.001800 NO RMS Displacement 0.070712 0.001200 NO Predicted change in Energy=-4.491211D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.852574 0.303894 -0.348489 2 1 0 2.599862 0.778667 -0.963044 3 6 0 2.092579 -0.895766 0.133980 4 1 0 1.380067 -1.439795 0.721518 5 1 0 3.015294 -1.405988 -0.070174 6 6 0 0.613009 1.140443 -0.133753 7 1 0 0.910569 2.050690 0.384222 8 1 0 0.229938 1.462877 -1.099651 9 6 0 -0.530014 0.478589 0.662508 10 1 0 -0.168241 0.135436 1.626831 11 1 0 -1.272849 1.248164 0.864681 12 6 0 -1.209394 -0.643174 -0.085384 13 1 0 -1.402672 -0.444467 -1.126599 14 6 0 -1.593270 -1.785996 0.440710 15 1 0 -1.418756 -2.028700 1.473974 16 1 0 -2.098089 -2.537048 -0.136782 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077742 0.000000 3 C 1.315128 2.065072 0.000000 4 H 2.099673 3.040925 1.071840 0.000000 5 H 2.086402 2.396355 1.073969 1.817109 0.000000 6 C 1.510777 2.183161 2.531196 2.824446 3.501332 7 H 2.115546 2.507365 3.184551 3.538033 4.072464 8 H 2.130829 2.470495 3.248764 3.614548 4.128973 9 C 2.594101 3.539575 3.007688 2.707783 4.081380 10 H 2.830894 3.844945 2.898843 2.387091 3.923100 11 H 3.483058 4.308004 4.056656 3.779362 5.129000 12 C 3.215869 4.159610 3.318878 2.826836 4.293030 13 H 3.429596 4.188447 3.742928 3.485664 4.643165 14 C 4.106619 5.111789 3.804218 3.006567 4.652340 15 H 4.411799 5.474456 3.925379 2.957433 4.736345 16 H 4.870679 5.809253 4.508749 3.746760 5.237405 6 7 8 9 10 6 C 0.000000 7 H 1.088755 0.000000 8 H 1.087964 1.735126 0.000000 9 C 1.542266 2.150401 2.156746 0.000000 10 H 2.172567 2.525095 3.058488 1.085612 0.000000 11 H 2.136570 2.375332 2.482553 1.088542 1.743328 12 C 2.550448 3.460011 2.745153 1.509719 2.149864 13 H 2.749665 3.722831 2.510797 2.194189 3.072700 14 C 3.709680 4.581764 4.031374 2.511584 2.670111 15 H 4.093449 4.822317 4.640350 2.781158 2.504125 16 H 4.568808 5.510972 4.727179 3.491674 3.738558 11 12 13 14 15 11 H 0.000000 12 C 2.117501 0.000000 13 H 2.616686 1.077483 0.000000 14 C 3.080349 1.315363 2.071832 0.000000 15 H 3.336220 2.096453 3.045166 1.075636 0.000000 16 H 4.001472 2.092649 2.417073 1.073508 1.820562 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.779149 0.165601 0.227408 2 1 0 2.732421 0.014054 0.706817 3 6 0 1.452794 1.374751 -0.173853 4 1 0 0.507448 1.602788 -0.624588 5 1 0 2.116462 2.207703 -0.035489 6 6 0 0.955941 -1.093425 0.087301 7 1 0 1.513113 -1.788227 -0.538955 8 1 0 0.873439 -1.574340 1.059711 9 6 0 -0.456234 -0.925082 -0.509361 10 1 0 -0.401040 -0.433896 -1.475924 11 1 0 -0.853657 -1.922376 -0.689312 12 6 0 -1.410930 -0.198849 0.407370 13 1 0 -1.359634 -0.492351 1.442838 14 6 0 -2.286829 0.707407 0.030968 15 1 0 -2.371456 1.033273 -0.990621 16 1 0 -2.960436 1.170950 0.726525 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6970459 2.3965031 1.8717030 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9612925084 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999965 -0.007025 0.002070 0.004104 Ang= -0.96 deg. 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 canonical form, NReq=4723376. 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) = -231.689068245 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000399977 0.000003723 -0.001862691 2 1 0.000267362 -0.000117710 0.001017050 3 6 -0.000416384 -0.002787912 -0.000189654 4 1 0.000160697 0.001243801 0.000254448 5 1 0.000292165 0.000956123 -0.000124795 6 6 -0.000597163 0.002214151 0.001208815 7 1 -0.000053450 -0.000493973 -0.000097964 8 1 0.000226080 -0.001028087 -0.000295076 9 6 -0.000528622 0.001281310 0.002621760 10 1 -0.000032154 -0.000543069 -0.001318841 11 1 0.000268698 -0.000052964 -0.000482031 12 6 0.000323467 0.000265841 -0.001577177 13 1 -0.000265809 -0.000357600 0.000388447 14 6 -0.000232328 -0.002073580 0.001161789 15 1 0.000150786 0.000926956 -0.000176590 16 1 0.000036678 0.000562991 -0.000527489 ------------------------------------------------------------------- Cartesian Forces: Max 0.002787912 RMS 0.000967370 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.001173195 RMS 0.000458115 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 4 5 DE= -3.78D-04 DEPred=-4.49D-04 R= 8.42D-01 TightC=F SS= 1.41D+00 RLast= 4.62D-01 DXNew= 2.4000D+00 1.3862D+00 Trust test= 8.42D-01 RLast= 4.62D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00172 0.00239 0.00263 0.01264 0.01705 Eigenvalues --- 0.02681 0.02681 0.02707 0.03017 0.03668 Eigenvalues --- 0.04070 0.05251 0.05468 0.09400 0.09861 Eigenvalues --- 0.12873 0.13483 0.15655 0.15992 0.15998 Eigenvalues --- 0.16001 0.16043 0.16260 0.21790 0.21948 Eigenvalues --- 0.22156 0.26584 0.28316 0.28533 0.32766 Eigenvalues --- 0.36979 0.37206 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37251 0.37339 0.37913 Eigenvalues --- 0.53990 0.55359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-4.07069191D-05. DidBck=F Rises=F RFO-DIIS coefs: 1.01382 -0.01382 Iteration 1 RMS(Cart)= 0.02874429 RMS(Int)= 0.00059316 Iteration 2 RMS(Cart)= 0.00075094 RMS(Int)= 0.00002319 Iteration 3 RMS(Cart)= 0.00000036 RMS(Int)= 0.00002319 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03664 -0.00045 0.00000 -0.00116 -0.00116 2.03548 R2 2.48523 0.00052 0.00003 -0.00069 -0.00066 2.48457 R3 2.85496 0.00109 -0.00002 0.00284 0.00281 2.85777 R4 2.02548 -0.00060 -0.00003 -0.00201 -0.00204 2.02345 R5 2.02951 -0.00018 0.00000 -0.00045 -0.00045 2.02906 R6 2.05745 -0.00047 -0.00001 -0.00100 -0.00101 2.05644 R7 2.05595 -0.00012 0.00002 0.00053 0.00055 2.05650 R8 2.91446 0.00025 -0.00001 0.00083 0.00082 2.91528 R9 2.05151 -0.00101 0.00000 -0.00247 -0.00247 2.04904 R10 2.05705 -0.00031 0.00000 -0.00030 -0.00030 2.05675 R11 2.85296 0.00086 -0.00004 0.00219 0.00215 2.85511 R12 2.03615 -0.00039 0.00001 -0.00100 -0.00099 2.03515 R13 2.48568 0.00070 0.00002 -0.00029 -0.00028 2.48540 R14 2.03266 -0.00035 0.00000 -0.00094 -0.00094 2.03172 R15 2.02864 -0.00013 0.00000 -0.00029 -0.00029 2.02834 A1 2.07659 -0.00034 -0.00003 -0.00283 -0.00288 2.07371 A2 1.98890 0.00038 -0.00002 0.00031 0.00027 1.98918 A3 2.21767 -0.00005 0.00007 0.00245 0.00251 2.22018 A4 2.14454 -0.00048 0.00000 -0.00221 -0.00232 2.14222 A5 2.11815 -0.00066 -0.00001 -0.00456 -0.00467 2.11347 A6 2.01995 0.00117 0.00000 0.00762 0.00751 2.02746 A7 1.88212 0.00011 -0.00014 -0.00017 -0.00032 1.88179 A8 1.90372 -0.00057 0.00005 -0.00818 -0.00814 1.89558 A9 2.03068 0.00010 0.00022 0.00325 0.00346 2.03414 A10 1.84505 0.00035 -0.00011 0.00520 0.00510 1.85015 A11 1.89200 -0.00007 0.00000 0.00275 0.00274 1.89475 A12 1.90138 0.00010 -0.00004 -0.00241 -0.00245 1.89893 A13 1.92547 0.00008 0.00001 -0.00123 -0.00124 1.92423 A14 1.87366 -0.00011 -0.00003 -0.00071 -0.00074 1.87292 A15 1.97862 -0.00010 0.00008 -0.00029 -0.00021 1.97841 A16 1.86074 0.00039 -0.00004 0.00759 0.00756 1.86830 A17 1.93385 -0.00044 0.00012 -0.00657 -0.00646 1.92740 A18 1.88622 0.00023 -0.00016 0.00205 0.00190 1.88812 A19 2.00689 0.00080 -0.00002 0.00340 0.00338 2.01027 A20 2.18800 -0.00079 0.00004 -0.00237 -0.00233 2.18567 A21 2.08791 -0.00001 -0.00002 -0.00107 -0.00109 2.08682 A22 2.13282 -0.00066 0.00001 -0.00414 -0.00415 2.12867 A23 2.12932 -0.00044 0.00001 -0.00261 -0.00261 2.12671 A24 2.02105 0.00110 -0.00001 0.00678 0.00676 2.02780 D1 -3.10143 -0.00083 0.00048 -0.02586 -0.02538 -3.12682 D2 0.00301 0.00015 0.00013 0.00292 0.00306 0.00606 D3 0.04821 -0.00046 -0.00023 -0.01524 -0.01548 0.03273 D4 -3.13053 0.00052 -0.00058 0.01355 0.01296 -3.11757 D5 -1.07887 0.00028 0.00164 0.07161 0.07325 -1.00562 D6 0.91691 0.00046 0.00146 0.07346 0.07492 0.99184 D7 3.07553 0.00021 0.00161 0.06590 0.06751 -3.14015 D8 2.05502 -0.00007 0.00232 0.06143 0.06375 2.11876 D9 -2.23239 0.00011 0.00214 0.06328 0.06542 -2.16697 D10 -0.07378 -0.00014 0.00229 0.05571 0.05800 -0.01578 D11 0.96814 -0.00009 -0.00115 -0.01708 -0.01823 0.94991 D12 2.98912 0.00035 -0.00121 -0.00910 -0.01031 2.97881 D13 -1.21226 0.00051 -0.00138 -0.00719 -0.00857 -1.22083 D14 -1.15544 -0.00026 -0.00111 -0.02129 -0.02240 -1.17784 D15 0.86554 0.00018 -0.00117 -0.01330 -0.01448 0.85106 D16 2.94735 0.00033 -0.00134 -0.01140 -0.01274 2.93460 D17 3.12796 -0.00069 -0.00096 -0.02762 -0.02858 3.09938 D18 -1.13424 -0.00025 -0.00102 -0.01964 -0.02066 -1.15491 D19 0.94756 -0.00009 -0.00119 -0.01773 -0.01892 0.92864 D20 -0.74322 -0.00015 -0.00077 -0.02204 -0.02281 -0.76603 D21 2.42827 -0.00009 -0.00084 -0.02038 -0.02122 2.40705 D22 -2.91910 0.00016 -0.00095 -0.01500 -0.01596 -2.93506 D23 0.25240 0.00022 -0.00102 -0.01334 -0.01437 0.23803 D24 1.33136 -0.00020 -0.00087 -0.02172 -0.02258 1.30878 D25 -1.78033 -0.00013 -0.00094 -0.02006 -0.02099 -1.80132 D26 -0.03480 0.00015 0.00005 0.00437 0.00442 -0.03038 D27 3.11063 -0.00008 0.00010 -0.00290 -0.00281 3.10783 D28 3.13798 0.00020 -0.00003 0.00604 0.00601 -3.13920 D29 0.00022 -0.00003 0.00002 -0.00124 -0.00122 -0.00100 Item Value Threshold Converged? Maximum Force 0.001173 0.000450 NO RMS Force 0.000458 0.000300 NO Maximum Displacement 0.127203 0.001800 NO RMS Displacement 0.028696 0.001200 NO Predicted change in Energy=-9.014153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858235 0.306314 -0.334872 2 1 0 2.632159 0.802991 -0.895732 3 6 0 2.080579 -0.910150 0.111693 4 1 0 1.351308 -1.466588 0.664027 5 1 0 3.015941 -1.405160 -0.069864 6 6 0 0.612044 1.139735 -0.136468 7 1 0 0.903319 2.059807 0.366374 8 1 0 0.234582 1.437842 -1.112659 9 6 0 -0.534898 0.485865 0.661593 10 1 0 -0.173453 0.140961 1.623942 11 1 0 -1.275202 1.259301 0.857366 12 6 0 -1.214997 -0.640544 -0.080941 13 1 0 -1.426146 -0.443691 -1.118487 14 6 0 -1.581332 -1.786827 0.449744 15 1 0 -1.392051 -2.022711 1.481468 16 1 0 -2.089480 -2.539322 -0.122637 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077130 0.000000 3 C 1.314779 2.062522 0.000000 4 H 2.097130 3.037172 1.070761 0.000000 5 H 2.083184 2.388572 1.073732 1.820267 0.000000 6 C 1.512265 2.184202 2.533813 2.824929 3.501378 7 H 2.116211 2.482213 3.204910 3.567177 4.081602 8 H 2.126396 2.489672 3.227973 3.583211 4.111695 9 C 2.598513 3.543456 3.015289 2.714748 4.088945 10 H 2.827022 3.828642 2.910737 2.414653 3.928321 11 H 3.485404 4.306859 4.064949 3.790304 5.135467 12 C 3.225799 4.189067 3.312192 2.797007 4.299488 13 H 3.458862 4.251315 3.745403 3.455131 4.664351 14 C 4.102132 5.125521 3.780533 2.957846 4.642260 15 H 4.391789 5.461678 3.895283 2.916077 4.713639 16 H 4.871052 5.836318 4.483135 3.688987 5.230147 6 7 8 9 10 6 C 0.000000 7 H 1.088220 0.000000 8 H 1.088253 1.738272 0.000000 9 C 1.542701 2.152421 2.155534 0.000000 10 H 2.171083 2.534342 3.055713 1.084306 0.000000 11 H 2.136282 2.372306 2.488438 1.088384 1.747048 12 C 2.551580 3.461105 2.735947 1.510857 2.145271 13 H 2.761489 3.728099 2.509625 2.197062 3.071153 14 C 3.703959 4.580069 4.017105 2.510982 2.660306 15 H 4.078625 4.814469 4.620699 2.774863 2.487319 16 H 4.564416 5.508899 4.711607 3.490487 3.729023 11 12 13 14 15 11 H 0.000000 12 C 2.119777 0.000000 13 H 2.612846 1.076957 0.000000 14 C 3.088489 1.315216 2.070614 0.000000 15 H 3.342868 2.093527 3.042077 1.075138 0.000000 16 H 4.006619 2.090889 2.413172 1.073352 1.823855 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.784411 0.167261 0.209138 2 1 0 2.763672 0.010304 0.629400 3 6 0 1.439642 1.381722 -0.158099 4 1 0 0.478407 1.611126 -0.570327 5 1 0 2.117676 2.207232 -0.049918 6 6 0 0.956248 -1.092791 0.093546 7 1 0 1.512783 -1.802351 -0.515565 8 1 0 0.872471 -1.544984 1.079851 9 6 0 -0.457660 -0.936255 -0.503352 10 1 0 -0.404967 -0.448131 -1.470139 11 1 0 -0.850503 -1.937115 -0.672267 12 6 0 -1.414099 -0.201814 0.406872 13 1 0 -1.378385 -0.495930 1.442275 14 6 0 -2.276932 0.712941 0.021468 15 1 0 -2.347109 1.033746 -1.002290 16 1 0 -2.953699 1.179719 0.711532 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6817280 2.4081706 1.8713311 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9973544597 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 0.001476 -0.000102 -0.000342 Ang= 0.17 deg. 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 canonical form, NReq=4723362. 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) = -231.689144534 A.U. after 11 cycles NFock= 11 Conv=0.17D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000079227 0.000778065 -0.000328369 2 1 -0.000057374 0.000081181 -0.000102688 3 6 0.000573386 -0.001287389 0.001336670 4 1 -0.000232722 0.000081988 -0.000226731 5 1 -0.000083666 0.000021965 -0.000401034 6 6 -0.000119110 0.001030279 -0.000479227 7 1 -0.000219713 -0.000406015 -0.000100410 8 1 0.000037467 -0.000012384 0.000065822 9 6 0.000048351 0.000215970 0.000989837 10 1 0.000099913 -0.000062894 -0.000176539 11 1 0.000200316 -0.000355517 -0.000122988 12 6 0.000142236 0.001023562 -0.001256761 13 1 -0.000023056 -0.000042112 -0.000001553 14 6 -0.000674291 -0.001288918 0.000930668 15 1 0.000066911 0.000128341 -0.000008313 16 1 0.000162125 0.000093876 -0.000118385 ------------------------------------------------------------------- Cartesian Forces: Max 0.001336670 RMS 0.000526094 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001379184 RMS 0.000294077 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -7.63D-05 DEPred=-9.01D-05 R= 8.46D-01 TightC=F SS= 1.41D+00 RLast= 1.85D-01 DXNew= 2.4000D+00 5.5461D-01 Trust test= 8.46D-01 RLast= 1.85D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00177 0.00239 0.00295 0.01264 0.01690 Eigenvalues --- 0.02651 0.02681 0.02690 0.03189 0.03728 Eigenvalues --- 0.04590 0.05247 0.05263 0.09385 0.09901 Eigenvalues --- 0.12793 0.13488 0.14279 0.15985 0.15998 Eigenvalues --- 0.16002 0.16027 0.16314 0.21480 0.21959 Eigenvalues --- 0.22237 0.26343 0.28070 0.28545 0.32816 Eigenvalues --- 0.36464 0.37216 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37305 0.37405 0.38007 Eigenvalues --- 0.53967 0.55674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.12874600D-05. DidBck=F Rises=F RFO-DIIS coefs: 0.86750 0.13234 0.00016 Iteration 1 RMS(Cart)= 0.01502923 RMS(Int)= 0.00006759 Iteration 2 RMS(Cart)= 0.00011423 RMS(Int)= 0.00000067 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000067 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03548 0.00005 0.00015 -0.00028 -0.00013 2.03535 R2 2.48457 0.00138 0.00009 0.00250 0.00258 2.48715 R3 2.85777 0.00037 -0.00037 0.00207 0.00170 2.85946 R4 2.02345 0.00000 0.00027 -0.00045 -0.00018 2.02327 R5 2.02906 -0.00002 0.00006 -0.00020 -0.00014 2.02892 R6 2.05644 -0.00045 0.00013 -0.00152 -0.00138 2.05506 R7 2.05650 -0.00008 -0.00007 -0.00026 -0.00034 2.05616 R8 2.91528 0.00023 -0.00011 0.00076 0.00065 2.91594 R9 2.04904 -0.00010 0.00033 -0.00111 -0.00078 2.04826 R10 2.05675 -0.00041 0.00004 -0.00125 -0.00121 2.05553 R11 2.85511 0.00043 -0.00028 0.00234 0.00205 2.85716 R12 2.03515 0.00000 0.00013 -0.00037 -0.00024 2.03491 R13 2.48540 0.00138 0.00004 0.00267 0.00271 2.48811 R14 2.03172 -0.00002 0.00012 -0.00039 -0.00026 2.03146 R15 2.02834 -0.00008 0.00004 -0.00031 -0.00027 2.02807 A1 2.07371 0.00016 0.00038 0.00036 0.00074 2.07445 A2 1.98918 -0.00006 -0.00004 0.00022 0.00019 1.98936 A3 2.22018 -0.00010 -0.00033 -0.00066 -0.00099 2.21919 A4 2.14222 -0.00018 0.00031 -0.00197 -0.00166 2.14056 A5 2.11347 -0.00010 0.00062 -0.00203 -0.00141 2.11206 A6 2.02746 0.00028 -0.00100 0.00396 0.00297 2.03042 A7 1.88179 0.00018 0.00004 0.00123 0.00128 1.88307 A8 1.89558 0.00021 0.00108 -0.00104 0.00004 1.89562 A9 2.03414 -0.00051 -0.00046 -0.00270 -0.00316 2.03098 A10 1.85015 -0.00004 -0.00067 0.00201 0.00133 1.85148 A11 1.89475 0.00003 -0.00036 0.00034 -0.00002 1.89472 A12 1.89893 0.00015 0.00033 0.00061 0.00093 1.89986 A13 1.92423 -0.00005 0.00016 -0.00011 0.00006 1.92429 A14 1.87292 0.00003 0.00010 -0.00028 -0.00018 1.87274 A15 1.97841 0.00005 0.00003 -0.00060 -0.00057 1.97784 A16 1.86830 0.00007 -0.00100 0.00312 0.00212 1.87042 A17 1.92740 0.00004 0.00085 -0.00150 -0.00064 1.92676 A18 1.88812 -0.00013 -0.00025 -0.00036 -0.00061 1.88751 A19 2.01027 0.00025 -0.00045 0.00244 0.00199 2.01226 A20 2.18567 -0.00041 0.00031 -0.00282 -0.00252 2.18316 A21 2.08682 0.00015 0.00014 0.00028 0.00043 2.08725 A22 2.12867 -0.00009 0.00055 -0.00184 -0.00129 2.12738 A23 2.12671 -0.00011 0.00035 -0.00153 -0.00119 2.12552 A24 2.02780 0.00020 -0.00090 0.00337 0.00248 2.03028 D1 -3.12682 0.00024 0.00336 -0.00273 0.00062 -3.12619 D2 0.00606 -0.00029 -0.00041 -0.00906 -0.00946 -0.00340 D3 0.03273 0.00018 0.00205 0.00258 0.00463 0.03737 D4 -3.11757 -0.00034 -0.00171 -0.00374 -0.00545 -3.12303 D5 -1.00562 -0.00017 -0.00973 -0.00105 -0.01077 -1.01639 D6 0.99184 -0.00002 -0.00994 0.00141 -0.00853 0.98330 D7 -3.14015 -0.00001 -0.00896 -0.00060 -0.00956 3.13347 D8 2.11876 -0.00012 -0.00847 -0.00614 -0.01461 2.10415 D9 -2.16697 0.00004 -0.00869 -0.00368 -0.01237 -2.17935 D10 -0.01578 0.00004 -0.00771 -0.00569 -0.01340 -0.02917 D11 0.94991 -0.00010 0.00243 -0.01825 -0.01582 0.93409 D12 2.97881 -0.00002 0.00138 -0.01475 -0.01337 2.96544 D13 -1.22083 -0.00014 0.00115 -0.01575 -0.01460 -1.23543 D14 -1.17784 -0.00001 0.00298 -0.01825 -0.01527 -1.19311 D15 0.85106 0.00007 0.00193 -0.01475 -0.01282 0.83824 D16 2.93460 -0.00005 0.00170 -0.01575 -0.01405 2.92056 D17 3.09938 -0.00007 0.00380 -0.02112 -0.01733 3.08205 D18 -1.15491 0.00001 0.00275 -0.01762 -0.01488 -1.16978 D19 0.92864 -0.00011 0.00252 -0.01862 -0.01610 0.91253 D20 -0.76603 0.00005 0.00303 0.01256 0.01559 -0.75044 D21 2.40705 0.00007 0.00282 0.01622 0.01904 2.42610 D22 -2.93506 0.00005 0.00213 0.01431 0.01644 -2.91862 D23 0.23803 0.00008 0.00192 0.01797 0.01989 0.25792 D24 1.30878 0.00002 0.00300 0.01160 0.01460 1.32338 D25 -1.80132 0.00005 0.00279 0.01526 0.01805 -1.78327 D26 -0.03038 -0.00002 -0.00059 -0.00077 -0.00136 -0.03174 D27 3.10783 0.00010 0.00037 0.00076 0.00113 3.10896 D28 -3.13920 0.00000 -0.00080 0.00301 0.00221 -3.13699 D29 -0.00100 0.00013 0.00016 0.00454 0.00470 0.00370 Item Value Threshold Converged? Maximum Force 0.001379 0.000450 NO RMS Force 0.000294 0.000300 YES Maximum Displacement 0.040912 0.001800 NO RMS Displacement 0.015040 0.001200 NO Predicted change in Energy=-1.897198D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.860679 0.308578 -0.339019 2 1 0 2.627834 0.803156 -0.910795 3 6 0 2.093254 -0.901811 0.122615 4 1 0 1.369260 -1.454194 0.685676 5 1 0 3.027780 -1.395640 -0.065888 6 6 0 0.611072 1.138226 -0.139456 7 1 0 0.898350 2.059829 0.361293 8 1 0 0.229586 1.431693 -1.115291 9 6 0 -0.529022 0.477725 0.663613 10 1 0 -0.158505 0.122151 1.618131 11 1 0 -1.266538 1.249409 0.872788 12 6 0 -1.217620 -0.641397 -0.084299 13 1 0 -1.425669 -0.441617 -1.121779 14 6 0 -1.597466 -1.784871 0.446502 15 1 0 -1.412663 -2.020970 1.478845 16 1 0 -2.109726 -2.532443 -0.128389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077061 0.000000 3 C 1.316145 2.064128 0.000000 4 H 2.097345 3.037821 1.070669 0.000000 5 H 2.083527 2.389253 1.073658 1.821804 0.000000 6 C 1.513162 2.185078 2.535211 2.824240 3.502338 7 H 2.117403 2.487679 3.202511 3.560244 4.081326 8 H 2.127076 2.487663 3.232787 3.587573 4.113994 9 C 2.597028 3.542655 3.011997 2.708555 4.085647 10 H 2.818209 3.823993 2.890585 2.385037 3.910502 11 H 3.483264 4.306558 4.059397 3.780464 5.130162 12 C 3.231604 4.190149 3.327539 2.818767 4.311919 13 H 3.460576 4.245569 3.760733 3.479056 4.675284 14 C 4.118051 5.137441 3.808689 2.994664 4.669791 15 H 4.409783 5.478291 3.922158 2.947786 4.742865 16 H 4.886704 5.846610 4.515197 3.732113 5.262148 6 7 8 9 10 6 C 0.000000 7 H 1.087489 0.000000 8 H 1.088075 1.738419 0.000000 9 C 1.543047 2.152171 2.156395 0.000000 10 H 2.171122 2.539918 3.055669 1.083892 0.000000 11 H 2.135981 2.367519 2.494809 1.087741 1.747566 12 C 2.552296 3.460131 2.730395 1.511944 2.145460 13 H 2.758473 3.722606 2.499840 2.199270 3.070936 14 C 3.710186 4.584548 4.015421 2.511584 2.660837 15 H 4.085941 4.821060 4.620325 2.772887 2.487021 16 H 4.569100 5.511558 4.707519 3.490989 3.728869 11 12 13 14 15 11 H 0.000000 12 C 2.119801 0.000000 13 H 2.619769 1.076830 0.000000 14 C 3.081897 1.316649 2.072041 0.000000 15 H 3.329270 2.093962 3.042658 1.075000 0.000000 16 H 4.001966 2.091376 2.413776 1.073207 1.825021 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.787951 0.160080 0.216894 2 1 0 2.760577 -0.003098 0.649830 3 6 0 1.456754 1.376583 -0.160818 4 1 0 0.501783 1.609715 -0.585095 5 1 0 2.137553 2.197947 -0.039929 6 6 0 0.951779 -1.094896 0.092340 7 1 0 1.504748 -1.805663 -0.517305 8 1 0 0.859411 -1.549712 1.076473 9 6 0 -0.457694 -0.922132 -0.511424 10 1 0 -0.396734 -0.415623 -1.467748 11 1 0 -0.853042 -1.917769 -0.700072 12 6 0 -1.417863 -0.200403 0.406812 13 1 0 -1.380905 -0.501818 1.439936 14 6 0 -2.288640 0.710870 0.026160 15 1 0 -2.360288 1.035988 -0.995989 16 1 0 -2.966824 1.169419 0.720115 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7090745 2.3875713 1.8646517 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.8167723832 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 -0.002317 0.000490 0.001358 Ang= -0.31 deg. 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 canonical form, NReq=4723332. 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) = -231.689152684 A.U. after 10 cycles NFock= 10 Conv=0.55D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000193371 -0.000217347 0.000622858 2 1 -0.000036149 -0.000073959 -0.000232370 3 6 -0.000112318 0.000482706 -0.000379194 4 1 -0.000123054 -0.000168008 -0.000029686 5 1 -0.000031722 -0.000031374 0.000088710 6 6 0.000059949 -0.000103059 -0.000261812 7 1 0.000064234 -0.000009188 0.000015931 8 1 -0.000016154 0.000052905 0.000084559 9 6 -0.000087680 0.000075889 -0.000149646 10 1 -0.000018691 0.000118001 0.000111346 11 1 -0.000075016 -0.000105159 0.000113768 12 6 -0.000222168 -0.000342480 0.000210025 13 1 0.000125916 -0.000037759 -0.000032646 14 6 0.000266760 0.000450231 -0.000200587 15 1 0.000035177 -0.000079061 -0.000002050 16 1 -0.000022457 -0.000012338 0.000040793 ------------------------------------------------------------------- Cartesian Forces: Max 0.000622858 RMS 0.000189268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000457511 RMS 0.000135708 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -8.15D-06 DEPred=-1.90D-05 R= 4.30D-01 Trust test= 4.30D-01 RLast= 7.00D-02 DXMaxT set to 1.43D+00 ITU= 0 1 1 1 1 1 0 Eigenvalues --- 0.00176 0.00231 0.00484 0.01282 0.01858 Eigenvalues --- 0.02676 0.02685 0.02743 0.03016 0.03770 Eigenvalues --- 0.04598 0.05094 0.05352 0.09364 0.09872 Eigenvalues --- 0.12866 0.13032 0.13597 0.15985 0.15998 Eigenvalues --- 0.16002 0.16024 0.16349 0.20869 0.22032 Eigenvalues --- 0.22384 0.25443 0.28284 0.28546 0.33014 Eigenvalues --- 0.36339 0.37218 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37238 0.37333 0.37381 0.38354 Eigenvalues --- 0.54008 0.56848 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-3.43728453D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.63408 0.35680 0.00755 0.00156 Iteration 1 RMS(Cart)= 0.01571628 RMS(Int)= 0.00007338 Iteration 2 RMS(Cart)= 0.00011881 RMS(Int)= 0.00000139 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000139 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03535 0.00006 0.00006 -0.00003 0.00002 2.03538 R2 2.48715 -0.00042 -0.00094 0.00107 0.00013 2.48729 R3 2.85946 -0.00010 -0.00064 0.00148 0.00084 2.86030 R4 2.02327 0.00015 0.00009 -0.00010 -0.00001 2.02326 R5 2.02892 -0.00003 0.00006 -0.00015 -0.00010 2.02882 R6 2.05506 0.00002 0.00052 -0.00089 -0.00038 2.05468 R7 2.05616 -0.00006 0.00012 -0.00022 -0.00011 2.05606 R8 2.91594 0.00002 -0.00025 0.00088 0.00064 2.91657 R9 2.04826 0.00005 0.00031 -0.00056 -0.00025 2.04801 R10 2.05553 0.00000 0.00045 -0.00078 -0.00033 2.05520 R11 2.85716 -0.00008 -0.00077 0.00129 0.00053 2.85769 R12 2.03491 0.00000 0.00010 -0.00020 -0.00010 2.03481 R13 2.48811 -0.00046 -0.00099 0.00107 0.00008 2.48819 R14 2.03146 0.00002 0.00010 -0.00017 -0.00007 2.03139 R15 2.02807 0.00000 0.00010 -0.00019 -0.00008 2.02798 A1 2.07445 0.00010 -0.00024 0.00017 -0.00008 2.07438 A2 1.98936 0.00013 -0.00007 0.00023 0.00015 1.98951 A3 2.21919 -0.00022 0.00033 -0.00030 0.00003 2.21921 A4 2.14056 0.00001 0.00063 -0.00100 -0.00037 2.14019 A5 2.11206 0.00008 0.00056 -0.00097 -0.00041 2.11165 A6 2.03042 -0.00009 -0.00115 0.00185 0.00070 2.03113 A7 1.88307 0.00016 -0.00045 0.00089 0.00044 1.88351 A8 1.89562 0.00011 0.00006 -0.00038 -0.00032 1.89529 A9 2.03098 -0.00043 0.00110 -0.00202 -0.00092 2.03006 A10 1.85148 -0.00006 -0.00052 0.00120 0.00068 1.85216 A11 1.89472 0.00010 -0.00002 0.00015 0.00014 1.89486 A12 1.89986 0.00015 -0.00031 0.00045 0.00013 1.90000 A13 1.92429 0.00001 -0.00001 -0.00059 -0.00060 1.92369 A14 1.87274 0.00024 0.00008 0.00147 0.00155 1.87428 A15 1.97784 -0.00029 0.00020 -0.00075 -0.00055 1.97729 A16 1.87042 -0.00012 -0.00084 0.00105 0.00021 1.87063 A17 1.92676 0.00008 0.00028 -0.00115 -0.00087 1.92588 A18 1.88751 0.00009 0.00023 0.00018 0.00041 1.88791 A19 2.01226 0.00002 -0.00076 0.00148 0.00072 2.01298 A20 2.18316 -0.00007 0.00094 -0.00183 -0.00089 2.18226 A21 2.08725 0.00006 -0.00014 0.00042 0.00028 2.08753 A22 2.12738 0.00005 0.00051 -0.00089 -0.00038 2.12701 A23 2.12552 0.00002 0.00046 -0.00081 -0.00035 2.12516 A24 2.03028 -0.00006 -0.00097 0.00170 0.00073 2.03102 D1 -3.12619 0.00020 -0.00005 0.00673 0.00668 -3.11952 D2 -0.00340 0.00013 0.00342 -0.00140 0.00202 -0.00138 D3 0.03737 0.00002 -0.00153 0.00070 -0.00083 0.03654 D4 -3.12303 -0.00005 0.00194 -0.00743 -0.00549 -3.12851 D5 -1.01639 -0.00006 0.00309 0.00316 0.00625 -1.01014 D6 0.98330 0.00000 0.00227 0.00484 0.00711 0.99041 D7 3.13347 -0.00002 0.00270 0.00366 0.00636 3.13983 D8 2.10415 0.00011 0.00450 0.00893 0.01344 2.11758 D9 -2.17935 0.00017 0.00369 0.01061 0.01430 -2.16505 D10 -0.02917 0.00015 0.00412 0.00943 0.01355 -0.01563 D11 0.93409 0.00006 0.00609 0.00694 0.01303 0.94712 D12 2.96544 0.00006 0.00513 0.00872 0.01384 2.97928 D13 -1.23543 0.00016 0.00558 0.00947 0.01505 -1.22038 D14 -1.19311 0.00007 0.00592 0.00707 0.01299 -1.18012 D15 0.83824 0.00007 0.00496 0.00884 0.01380 0.85204 D16 2.92056 0.00017 0.00541 0.00960 0.01501 2.93556 D17 3.08205 0.00001 0.00671 0.00533 0.01204 3.09409 D18 -1.16978 0.00001 0.00575 0.00710 0.01285 -1.15693 D19 0.91253 0.00011 0.00620 0.00786 0.01406 0.92659 D20 -0.75044 -0.00009 -0.00541 0.00655 0.00114 -0.74930 D21 2.42610 -0.00018 -0.00668 0.00426 -0.00242 2.42368 D22 -2.91862 0.00005 -0.00576 0.00878 0.00301 -2.91560 D23 0.25792 -0.00004 -0.00703 0.00649 -0.00055 0.25737 D24 1.32338 0.00010 -0.00504 0.00804 0.00301 1.32639 D25 -1.78327 0.00000 -0.00631 0.00576 -0.00055 -1.78382 D26 -0.03174 -0.00001 0.00045 0.00057 0.00102 -0.03071 D27 3.10896 0.00003 -0.00040 0.00294 0.00254 3.11150 D28 -3.13699 -0.00010 -0.00086 -0.00182 -0.00268 -3.13968 D29 0.00370 -0.00007 -0.00171 0.00055 -0.00116 0.00254 Item Value Threshold Converged? Maximum Force 0.000458 0.000450 NO RMS Force 0.000136 0.000300 YES Maximum Displacement 0.047123 0.001800 NO RMS Displacement 0.015713 0.001200 NO Predicted change in Energy=-9.672653D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.858853 0.309409 -0.334231 2 1 0 2.632099 0.804772 -0.897077 3 6 0 2.079683 -0.908861 0.112395 4 1 0 1.346798 -1.464301 0.660740 5 1 0 3.011420 -1.407039 -0.078173 6 6 0 0.611764 1.143830 -0.135446 7 1 0 0.900934 2.062620 0.368939 8 1 0 0.234014 1.441050 -1.111535 9 6 0 -0.532699 0.484245 0.662794 10 1 0 -0.168050 0.136125 1.622158 11 1 0 -1.275697 1.253223 0.861361 12 6 0 -1.209297 -0.643764 -0.083281 13 1 0 -1.408027 -0.453696 -1.124349 14 6 0 -1.585967 -1.785813 0.452926 15 1 0 -1.407679 -2.012778 1.488421 16 1 0 -2.087540 -2.541198 -0.121092 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077074 0.000000 3 C 1.316215 2.064155 0.000000 4 H 2.097192 3.037678 1.070662 0.000000 5 H 2.083307 2.388848 1.073607 1.822152 0.000000 6 C 1.513606 2.185587 2.535695 2.824276 3.502650 7 H 2.117972 2.486344 3.207018 3.566948 4.085657 8 H 2.127186 2.490312 3.229022 3.580547 4.110162 9 C 2.596950 3.542863 3.011349 2.707276 4.084943 10 H 2.822378 3.825502 2.902358 2.404257 3.921926 11 H 3.485058 4.308605 4.061297 3.781886 5.132162 12 C 3.222586 4.185313 3.305443 2.785762 4.289180 13 H 3.446610 4.237689 3.728382 3.434666 4.640567 14 C 4.108084 5.130859 3.784441 2.957645 4.643436 15 H 4.402822 5.472567 3.908167 2.927973 4.727533 16 H 4.872926 5.837179 4.481605 3.683156 5.223748 6 7 8 9 10 6 C 0.000000 7 H 1.087290 0.000000 8 H 1.088019 1.738659 0.000000 9 C 1.543385 2.152423 2.156750 0.000000 10 H 2.170887 2.534693 3.055743 1.083760 0.000000 11 H 2.137312 2.373884 2.491350 1.087567 1.747456 12 C 2.552347 3.461516 2.736221 1.512222 2.144981 13 H 2.758546 3.727339 2.507295 2.199958 3.070624 14 C 3.709314 4.582812 4.021507 2.511291 2.659217 15 H 4.084026 4.815787 4.624268 2.771709 2.484421 16 H 4.567919 5.510558 4.714753 3.490747 3.727119 11 12 13 14 15 11 H 0.000000 12 C 2.120216 0.000000 13 H 2.621856 1.076774 0.000000 14 C 3.082017 1.316691 2.072196 0.000000 15 H 3.328271 2.093753 3.042582 1.074965 0.000000 16 H 4.002741 2.091171 2.413696 1.073162 1.825368 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.785473 0.169463 0.207165 2 1 0 2.764554 0.016256 0.629085 3 6 0 1.435526 1.383624 -0.161309 4 1 0 0.471160 1.607721 -0.568857 5 1 0 2.108484 2.212044 -0.045215 6 6 0 0.959674 -1.093936 0.093665 7 1 0 1.514762 -1.802736 -0.515990 8 1 0 0.877041 -1.544192 1.080694 9 6 0 -0.455088 -0.935308 -0.502424 10 1 0 -0.402184 -0.444309 -1.467130 11 1 0 -0.850357 -1.934268 -0.671664 12 6 0 -1.409510 -0.198968 0.410647 13 1 0 -1.363299 -0.480346 1.448979 14 6 0 -2.283212 0.705307 0.019999 15 1 0 -2.361832 1.011946 -1.007299 16 1 0 -2.955509 1.176790 0.710940 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6874239 2.4058834 1.8712192 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9608048132 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999992 0.003082 -0.000888 -0.002420 Ang= 0.46 deg. 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 canonical form, NReq=4723362. 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) = -231.689156623 A.U. after 10 cycles NFock= 10 Conv=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000079871 -0.000283924 0.000242726 2 1 0.000032131 0.000056059 -0.000023290 3 6 -0.000222203 0.000497152 -0.000461785 4 1 0.000121594 -0.000042224 0.000102018 5 1 0.000055236 -0.000027441 0.000187655 6 6 0.000103010 -0.000411887 -0.000050951 7 1 0.000018732 0.000099396 0.000047474 8 1 -0.000025723 0.000075565 0.000034237 9 6 0.000048487 -0.000177665 -0.000424953 10 1 0.000080534 0.000049557 0.000201251 11 1 -0.000048474 0.000064418 0.000075192 12 6 -0.000161192 -0.000312748 0.000296980 13 1 0.000019928 0.000040165 -0.000022148 14 6 0.000203113 0.000539175 -0.000331437 15 1 -0.000054499 -0.000107309 0.000034718 16 1 -0.000090804 -0.000058290 0.000092312 ------------------------------------------------------------------- Cartesian Forces: Max 0.000539175 RMS 0.000198827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000461691 RMS 0.000121834 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -3.94D-06 DEPred=-9.67D-06 R= 4.07D-01 Trust test= 4.07D-01 RLast= 5.01D-02 DXMaxT set to 1.43D+00 ITU= 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00168 0.00222 0.00587 0.01293 0.01896 Eigenvalues --- 0.02682 0.02686 0.02812 0.03630 0.04356 Eigenvalues --- 0.04574 0.05175 0.05364 0.09423 0.09870 Eigenvalues --- 0.12848 0.13524 0.13838 0.15985 0.16001 Eigenvalues --- 0.16003 0.16029 0.16355 0.20699 0.22119 Eigenvalues --- 0.22432 0.26428 0.28343 0.28585 0.33463 Eigenvalues --- 0.36458 0.37221 0.37227 0.37230 0.37230 Eigenvalues --- 0.37232 0.37266 0.37329 0.37399 0.38356 Eigenvalues --- 0.54019 0.59872 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-2.25687359D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.50114 0.30875 0.15171 0.04046 -0.00206 Iteration 1 RMS(Cart)= 0.00554548 RMS(Int)= 0.00000838 Iteration 2 RMS(Cart)= 0.00001350 RMS(Int)= 0.00000081 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000081 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03538 0.00006 0.00006 0.00010 0.00016 2.03554 R2 2.48729 -0.00046 -0.00053 -0.00014 -0.00067 2.48662 R3 2.86030 -0.00019 -0.00085 0.00004 -0.00081 2.85949 R4 2.02326 -0.00001 0.00011 0.00004 0.00015 2.02341 R5 2.02882 0.00003 0.00009 -0.00002 0.00007 2.02889 R6 2.05468 0.00011 0.00049 -0.00014 0.00035 2.05503 R7 2.05606 0.00000 0.00010 -0.00010 0.00000 2.05605 R8 2.91657 -0.00005 -0.00048 0.00016 -0.00032 2.91626 R9 2.04801 0.00019 0.00037 0.00009 0.00046 2.04847 R10 2.05520 0.00009 0.00041 -0.00014 0.00027 2.05547 R11 2.85769 -0.00007 -0.00074 0.00025 -0.00049 2.85719 R12 2.03481 0.00002 0.00014 -0.00002 0.00011 2.03492 R13 2.48819 -0.00042 -0.00054 -0.00011 -0.00065 2.48753 R14 2.03139 0.00005 0.00012 0.00002 0.00014 2.03153 R15 2.02798 0.00003 0.00011 -0.00002 0.00009 2.02807 A1 2.07438 -0.00002 0.00000 0.00017 0.00018 2.07455 A2 1.98951 -0.00008 -0.00012 0.00000 -0.00012 1.98939 A3 2.21921 0.00010 0.00009 -0.00016 -0.00007 2.21915 A4 2.14019 0.00009 0.00059 -0.00007 0.00052 2.14071 A5 2.11165 0.00006 0.00065 -0.00002 0.00063 2.11228 A6 2.03113 -0.00014 -0.00120 0.00012 -0.00108 2.03005 A7 1.88351 -0.00015 -0.00047 -0.00016 -0.00063 1.88288 A8 1.89529 0.00000 0.00047 0.00049 0.00096 1.89625 A9 2.03006 0.00031 0.00096 -0.00043 0.00053 2.03059 A10 1.85216 0.00002 -0.00080 0.00018 -0.00062 1.85154 A11 1.89486 -0.00008 -0.00017 -0.00038 -0.00055 1.89431 A12 1.90000 -0.00012 -0.00016 0.00035 0.00019 1.90019 A13 1.92369 -0.00009 0.00034 -0.00038 -0.00004 1.92364 A14 1.87428 -0.00007 -0.00071 0.00045 -0.00026 1.87402 A15 1.97729 0.00020 0.00040 0.00007 0.00048 1.97776 A16 1.87063 -0.00001 -0.00081 -0.00019 -0.00099 1.86964 A17 1.92588 0.00006 0.00082 0.00027 0.00109 1.92698 A18 1.88791 -0.00011 -0.00018 -0.00023 -0.00041 1.88750 A19 2.01298 -0.00010 -0.00087 0.00023 -0.00064 2.01233 A20 2.18226 0.00011 0.00102 -0.00041 0.00061 2.18288 A21 2.08753 -0.00001 -0.00018 0.00019 0.00001 2.08754 A22 2.12701 0.00008 0.00059 0.00001 0.00060 2.12761 A23 2.12516 0.00007 0.00050 -0.00002 0.00048 2.12565 A24 2.03102 -0.00015 -0.00110 0.00001 -0.00109 2.02993 D1 -3.11952 -0.00013 -0.00240 0.00044 -0.00197 -3.12148 D2 -0.00138 0.00012 0.00069 0.00229 0.00299 0.00160 D3 0.03654 -0.00007 0.00009 -0.00079 -0.00070 0.03584 D4 -3.12851 0.00018 0.00319 0.00107 0.00426 -3.12426 D5 -1.01014 0.00002 -0.00364 0.00133 -0.00231 -1.01245 D6 0.99041 -0.00004 -0.00458 0.00171 -0.00287 0.98754 D7 3.13983 0.00003 -0.00371 0.00225 -0.00145 3.13838 D8 2.11758 -0.00004 -0.00603 0.00250 -0.00352 2.11406 D9 -2.16505 -0.00010 -0.00697 0.00288 -0.00409 -2.16914 D10 -0.01563 -0.00003 -0.00610 0.00343 -0.00267 -0.01830 D11 0.94712 -0.00002 -0.00296 -0.00097 -0.00394 0.94318 D12 2.97928 -0.00011 -0.00415 -0.00114 -0.00529 2.97399 D13 -1.22038 -0.00017 -0.00461 -0.00108 -0.00569 -1.22607 D14 -1.18012 0.00003 -0.00288 -0.00016 -0.00304 -1.18316 D15 0.85204 -0.00007 -0.00406 -0.00033 -0.00439 0.84765 D16 2.93556 -0.00013 -0.00453 -0.00027 -0.00480 2.93077 D17 3.09409 0.00012 -0.00176 -0.00035 -0.00211 3.09198 D18 -1.15693 0.00002 -0.00294 -0.00053 -0.00347 -1.16040 D19 0.92659 -0.00004 -0.00340 -0.00047 -0.00387 0.92272 D20 -0.74930 0.00004 -0.00277 0.00465 0.00188 -0.74742 D21 2.42368 0.00008 -0.00172 0.00445 0.00272 2.42640 D22 -2.91560 -0.00004 -0.00416 0.00489 0.00074 -2.91487 D23 0.25737 0.00000 -0.00311 0.00469 0.00158 0.25896 D24 1.32639 0.00000 -0.00354 0.00510 0.00156 1.32795 D25 -1.78382 0.00005 -0.00249 0.00490 0.00241 -1.78141 D26 -0.03071 -0.00001 -0.00042 -0.00009 -0.00050 -0.03121 D27 3.11150 -0.00009 -0.00136 -0.00067 -0.00203 3.10947 D28 -3.13968 0.00003 0.00068 -0.00030 0.00039 -3.13929 D29 0.00254 -0.00004 -0.00026 -0.00088 -0.00114 0.00140 Item Value Threshold Converged? Maximum Force 0.000462 0.000450 NO RMS Force 0.000122 0.000300 YES Maximum Displacement 0.018472 0.001800 NO RMS Displacement 0.005545 0.001200 NO Predicted change in Energy=-3.558745D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859902 0.309666 -0.335909 2 1 0 2.631028 0.805505 -0.901399 3 6 0 2.084636 -0.906146 0.114410 4 1 0 1.354904 -1.461602 0.667087 5 1 0 3.018386 -1.401846 -0.072942 6 6 0 0.611610 1.141509 -0.137149 7 1 0 0.899891 2.061136 0.366616 8 1 0 0.232373 1.438353 -1.112774 9 6 0 -0.531063 0.481351 0.662855 10 1 0 -0.164117 0.131708 1.621063 11 1 0 -1.272553 1.250959 0.865356 12 6 0 -1.211818 -0.643684 -0.083402 13 1 0 -1.411967 -0.450908 -1.123762 14 6 0 -1.591136 -1.785217 0.451188 15 1 0 -1.412154 -2.015239 1.485964 16 1 0 -2.097314 -2.537721 -0.122656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077159 0.000000 3 C 1.315862 2.064016 0.000000 4 H 2.097239 3.037831 1.070743 0.000000 5 H 2.083389 2.389306 1.073643 1.821644 0.000000 6 C 1.513175 2.185183 2.534951 2.824086 3.502191 7 H 2.117265 2.486223 3.204995 3.564688 4.083317 8 H 2.127511 2.489723 3.230098 3.582976 4.112159 9 C 2.596867 3.542709 3.011282 2.707759 4.084901 10 H 2.821004 3.824873 2.898971 2.399194 3.917878 11 H 3.484443 4.307876 4.060510 3.781644 5.131270 12 C 3.226158 4.187688 3.312797 2.796477 4.297620 13 H 3.450263 4.239556 3.737184 3.447350 4.651509 14 C 4.113115 5.134978 3.794401 2.971614 4.655038 15 H 4.408033 5.477538 3.916476 2.938313 4.736678 16 H 4.879821 5.843015 4.495214 3.701289 5.240522 6 7 8 9 10 6 C 0.000000 7 H 1.087473 0.000000 8 H 1.088017 1.738399 0.000000 9 C 1.543216 2.152000 2.156743 0.000000 10 H 2.170889 2.535438 3.055878 1.084003 0.000000 11 H 2.137070 2.371632 2.492572 1.087709 1.747126 12 C 2.552389 3.460907 2.734990 1.511962 2.145718 13 H 2.757547 3.725088 2.504652 2.199341 3.070934 14 C 3.709980 4.583317 4.020269 2.511153 2.660750 15 H 4.085972 4.818228 4.624414 2.772507 2.487012 16 H 4.568941 5.511090 4.713485 3.490698 3.728761 11 12 13 14 15 11 H 0.000000 12 C 2.119788 0.000000 13 H 2.621522 1.076834 0.000000 14 C 3.080811 1.316346 2.071943 0.000000 15 H 3.327566 2.093849 3.042663 1.075037 0.000000 16 H 4.001312 2.091178 2.413856 1.073209 1.824854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.786957 0.165920 0.209881 2 1 0 2.764136 0.008726 0.634950 3 6 0 1.443344 1.380925 -0.160501 4 1 0 0.481871 1.608997 -0.572865 5 1 0 2.120004 2.206564 -0.045779 6 6 0 0.956937 -1.093926 0.093455 7 1 0 1.510820 -1.803497 -0.516726 8 1 0 0.871297 -1.546437 1.079194 9 6 0 -0.456006 -0.930246 -0.505141 10 1 0 -0.399960 -0.434945 -1.467741 11 1 0 -0.851840 -1.928001 -0.680953 12 6 0 -1.412325 -0.198654 0.409329 13 1 0 -1.367613 -0.485408 1.446317 14 6 0 -2.286160 0.706396 0.021950 15 1 0 -2.364041 1.018469 -1.003843 16 1 0 -2.961160 1.173041 0.713611 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6995871 2.3982066 1.8684833 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 220.9166484176 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.94D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\am2912\Desktop\am2912p\Gauche 6 Opt.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000995 0.000264 0.000833 Ang= -0.15 deg. Keep R1 ints in memory in canonical form, NReq=4723362. 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) = -231.689160158 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000028133 -0.000021600 -0.000024154 2 1 0.000007172 0.000007855 0.000015731 3 6 0.000004318 0.000075314 0.000024881 4 1 0.000002760 -0.000019928 -0.000001364 5 1 -0.000010645 -0.000027036 -0.000011901 6 6 -0.000003717 -0.000042518 0.000025112 7 1 0.000014207 0.000026544 0.000001450 8 1 -0.000004146 0.000003780 0.000013495 9 6 0.000013357 -0.000006193 -0.000088663 10 1 0.000013105 0.000001636 0.000018690 11 1 -0.000010321 0.000018903 0.000010381 12 6 -0.000000548 -0.000041332 0.000020123 13 1 0.000004826 0.000005479 0.000006507 14 6 0.000002354 0.000063374 -0.000023440 15 1 0.000002020 -0.000023316 -0.000000362 16 1 -0.000006606 -0.000020963 0.000013512 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088663 RMS 0.000025268 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.000034857 RMS 0.000013225 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -3.54D-06 DEPred=-3.56D-06 R= 9.93D-01 TightC=F SS= 1.41D+00 RLast= 1.68D-02 DXNew= 2.4000D+00 5.0387D-02 Trust test= 9.93D-01 RLast= 1.68D-02 DXMaxT set to 1.43D+00 ITU= 1 0 0 1 1 1 1 1 0 Eigenvalues --- 0.00180 0.00223 0.00602 0.01295 0.01919 Eigenvalues --- 0.02679 0.02684 0.02842 0.03655 0.04531 Eigenvalues --- 0.04660 0.05234 0.05313 0.09417 0.09874 Eigenvalues --- 0.12841 0.13435 0.14013 0.15987 0.15997 Eigenvalues --- 0.16005 0.16026 0.16360 0.20884 0.22059 Eigenvalues --- 0.22401 0.26527 0.28336 0.28600 0.33564 Eigenvalues --- 0.36445 0.37174 0.37227 0.37229 0.37230 Eigenvalues --- 0.37231 0.37237 0.37307 0.37408 0.38331 Eigenvalues --- 0.54027 0.59133 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.09476055D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.85217 0.06740 0.03742 0.02919 0.01382 Iteration 1 RMS(Cart)= 0.00023746 RMS(Int)= 0.00000027 Iteration 2 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000027 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03554 0.00000 0.00000 0.00001 0.00001 2.03554 R2 2.48662 -0.00002 -0.00001 -0.00005 -0.00007 2.48655 R3 2.85949 -0.00003 -0.00006 -0.00006 -0.00012 2.85937 R4 2.02341 0.00001 0.00001 0.00001 0.00002 2.02343 R5 2.02889 0.00001 0.00001 0.00001 0.00002 2.02891 R6 2.05503 0.00003 0.00005 0.00003 0.00008 2.05511 R7 2.05605 -0.00001 0.00002 -0.00003 -0.00002 2.05604 R8 2.91626 -0.00003 -0.00004 -0.00007 -0.00012 2.91614 R9 2.04847 0.00002 0.00002 0.00005 0.00007 2.04854 R10 2.05547 0.00002 0.00004 0.00003 0.00007 2.05554 R11 2.85719 0.00000 -0.00009 0.00006 -0.00002 2.85717 R12 2.03492 -0.00001 0.00002 -0.00002 -0.00001 2.03491 R13 2.48753 -0.00002 -0.00002 -0.00004 -0.00006 2.48747 R14 2.03153 0.00000 0.00001 0.00001 0.00002 2.03154 R15 2.02807 0.00001 0.00001 0.00002 0.00003 2.02810 A1 2.07455 0.00001 -0.00001 0.00003 0.00002 2.07457 A2 1.98939 0.00001 -0.00001 0.00002 0.00001 1.98940 A3 2.21915 -0.00002 0.00002 -0.00005 -0.00004 2.21911 A4 2.14071 0.00001 0.00006 0.00002 0.00008 2.14079 A5 2.11228 0.00001 0.00006 0.00004 0.00010 2.11239 A6 2.03005 -0.00002 -0.00013 -0.00007 -0.00020 2.02985 A7 1.88288 0.00000 0.00001 -0.00005 -0.00004 1.88285 A8 1.89625 0.00001 -0.00001 0.00008 0.00008 1.89633 A9 2.03059 -0.00002 0.00008 -0.00008 0.00001 2.03060 A10 1.85154 -0.00001 -0.00009 0.00001 -0.00008 1.85146 A11 1.89431 0.00002 0.00003 0.00005 0.00009 1.89439 A12 1.90019 0.00000 -0.00005 -0.00002 -0.00006 1.90013 A13 1.92364 -0.00002 0.00007 -0.00021 -0.00014 1.92351 A14 1.87402 -0.00001 -0.00007 0.00005 -0.00002 1.87400 A15 1.97776 0.00003 0.00000 0.00018 0.00018 1.97794 A16 1.86964 0.00000 -0.00007 -0.00004 -0.00010 1.86954 A17 1.92698 -0.00001 0.00003 -0.00001 0.00002 1.92700 A18 1.88750 0.00000 0.00003 0.00002 0.00005 1.88755 A19 2.01233 -0.00001 -0.00009 0.00000 -0.00010 2.01223 A20 2.18288 0.00001 0.00012 -0.00005 0.00007 2.18295 A21 2.08754 0.00000 -0.00003 0.00005 0.00002 2.08755 A22 2.12761 0.00001 0.00005 0.00004 0.00009 2.12770 A23 2.12565 0.00002 0.00004 0.00008 0.00012 2.12577 A24 2.02993 -0.00003 -0.00010 -0.00012 -0.00021 2.02972 D1 -3.12148 0.00000 0.00008 -0.00017 -0.00010 -3.12158 D2 0.00160 -0.00002 -0.00024 -0.00059 -0.00083 0.00077 D3 0.03584 0.00001 0.00018 0.00021 0.00040 0.03624 D4 -3.12426 -0.00002 -0.00013 -0.00020 -0.00034 -3.12459 D5 -1.01245 0.00001 -0.00071 0.00103 0.00032 -1.01213 D6 0.98754 0.00001 -0.00082 0.00106 0.00024 0.98778 D7 3.13838 0.00000 -0.00082 0.00104 0.00023 3.13861 D8 2.11406 0.00000 -0.00081 0.00065 -0.00016 2.11390 D9 -2.16914 0.00000 -0.00092 0.00068 -0.00023 -2.16937 D10 -0.01830 -0.00001 -0.00092 0.00067 -0.00025 -0.01854 D11 0.94318 0.00001 0.00047 -0.00009 0.00038 0.94356 D12 2.97399 -0.00001 0.00039 -0.00021 0.00017 2.97416 D13 -1.22607 0.00000 0.00038 -0.00005 0.00033 -1.22575 D14 -1.18316 0.00001 0.00037 -0.00002 0.00036 -1.18281 D15 0.84765 -0.00001 0.00029 -0.00014 0.00015 0.84780 D16 2.93077 0.00000 0.00028 0.00002 0.00030 2.93107 D17 3.09198 0.00001 0.00048 -0.00005 0.00044 3.09242 D18 -1.16040 -0.00001 0.00040 -0.00017 0.00023 -1.16017 D19 0.92272 0.00001 0.00040 -0.00001 0.00039 0.92311 D20 -0.74742 -0.00001 -0.00072 0.00040 -0.00033 -0.74775 D21 2.42640 0.00000 -0.00073 0.00062 -0.00012 2.42628 D22 -2.91487 0.00000 -0.00084 0.00054 -0.00029 -2.91516 D23 0.25896 0.00000 -0.00085 0.00076 -0.00008 0.25887 D24 1.32795 0.00000 -0.00079 0.00058 -0.00021 1.32774 D25 -1.78141 0.00000 -0.00080 0.00080 0.00000 -1.78141 D26 -0.03121 -0.00001 -0.00001 -0.00040 -0.00041 -0.03162 D27 3.10947 0.00000 0.00009 -0.00025 -0.00016 3.10931 D28 -3.13929 -0.00001 -0.00002 -0.00017 -0.00019 -3.13948 D29 0.00140 0.00000 0.00008 -0.00002 0.00006 0.00146 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000013 0.000300 YES Maximum Displacement 0.000702 0.001800 YES RMS Displacement 0.000237 0.001200 YES Predicted change in Energy=-5.523333D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0772 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3159 -DE/DX = 0.0 ! ! R3 R(1,6) 1.5132 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0707 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0736 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0875 -DE/DX = 0.0 ! ! R7 R(6,8) 1.088 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5432 -DE/DX = 0.0 ! ! R9 R(9,10) 1.084 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0877 -DE/DX = 0.0 ! ! R11 R(9,12) 1.512 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0768 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.075 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0732 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.863 -DE/DX = 0.0 ! ! A2 A(2,1,6) 113.9836 -DE/DX = 0.0 ! ! A3 A(3,1,6) 127.1479 -DE/DX = 0.0 ! ! A4 A(1,3,4) 122.6538 -DE/DX = 0.0 ! ! A5 A(1,3,5) 121.0249 -DE/DX = 0.0 ! ! A6 A(4,3,5) 116.3134 -DE/DX = 0.0 ! ! A7 A(1,6,7) 107.8813 -DE/DX = 0.0 ! ! A8 A(1,6,8) 108.6473 -DE/DX = 0.0 ! ! A9 A(1,6,9) 116.3441 -DE/DX = 0.0 ! ! A10 A(7,6,8) 106.0854 -DE/DX = 0.0 ! ! A11 A(7,6,9) 108.5358 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.873 -DE/DX = 0.0 ! ! A13 A(6,9,10) 110.2167 -DE/DX = 0.0 ! ! A14 A(6,9,11) 107.3735 -DE/DX = 0.0 ! ! A15 A(6,9,12) 113.3175 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.1224 -DE/DX = 0.0 ! ! A17 A(10,9,12) 110.4077 -DE/DX = 0.0 ! ! A18 A(11,9,12) 108.1458 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.2982 -DE/DX = 0.0 ! ! A20 A(9,12,14) 125.0695 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.607 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.903 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.7906 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.3064 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -178.8478 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) 0.0918 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) 2.0537 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) -179.0066 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) -58.0091 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 56.5818 -DE/DX = 0.0 ! ! D7 D(2,1,6,9) 179.8159 -DE/DX = 0.0 ! ! D8 D(3,1,6,7) 121.1267 -DE/DX = 0.0 ! ! D9 D(3,1,6,8) -124.2824 -DE/DX = 0.0 ! ! D10 D(3,1,6,9) -1.0483 -DE/DX = 0.0 ! ! D11 D(1,6,9,10) 54.0404 -DE/DX = 0.0 ! ! D12 D(1,6,9,11) 170.3971 -DE/DX = 0.0 ! ! D13 D(1,6,9,12) -70.2489 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) -67.7901 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) 48.5666 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) 167.9207 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) 177.1573 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) -66.486 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) 52.868 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -42.8242 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 139.0225 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -167.0096 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) 14.8371 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 76.086 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -102.0673 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -1.7884 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 178.1597 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -179.8681 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 0.0801 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.859902 0.309666 -0.335909 2 1 0 2.631028 0.805505 -0.901399 3 6 0 2.084636 -0.906146 0.114410 4 1 0 1.354904 -1.461602 0.667087 5 1 0 3.018386 -1.401846 -0.072942 6 6 0 0.611610 1.141509 -0.137149 7 1 0 0.899891 2.061136 0.366616 8 1 0 0.232373 1.438353 -1.112774 9 6 0 -0.531063 0.481351 0.662855 10 1 0 -0.164117 0.131708 1.621063 11 1 0 -1.272553 1.250959 0.865356 12 6 0 -1.211818 -0.643684 -0.083402 13 1 0 -1.411967 -0.450908 -1.123762 14 6 0 -1.591136 -1.785217 0.451188 15 1 0 -1.412154 -2.015239 1.485964 16 1 0 -2.097314 -2.537721 -0.122656 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077159 0.000000 3 C 1.315862 2.064016 0.000000 4 H 2.097239 3.037831 1.070743 0.000000 5 H 2.083389 2.389306 1.073643 1.821644 0.000000 6 C 1.513175 2.185183 2.534951 2.824086 3.502191 7 H 2.117265 2.486223 3.204995 3.564688 4.083317 8 H 2.127511 2.489723 3.230098 3.582976 4.112159 9 C 2.596867 3.542709 3.011282 2.707759 4.084901 10 H 2.821004 3.824873 2.898971 2.399194 3.917878 11 H 3.484443 4.307876 4.060510 3.781644 5.131270 12 C 3.226158 4.187688 3.312797 2.796477 4.297620 13 H 3.450263 4.239556 3.737184 3.447350 4.651509 14 C 4.113115 5.134978 3.794401 2.971614 4.655038 15 H 4.408033 5.477538 3.916476 2.938313 4.736678 16 H 4.879821 5.843015 4.495214 3.701289 5.240522 6 7 8 9 10 6 C 0.000000 7 H 1.087473 0.000000 8 H 1.088017 1.738399 0.000000 9 C 1.543216 2.152000 2.156743 0.000000 10 H 2.170889 2.535438 3.055878 1.084003 0.000000 11 H 2.137070 2.371632 2.492572 1.087709 1.747126 12 C 2.552389 3.460907 2.734990 1.511962 2.145718 13 H 2.757547 3.725088 2.504652 2.199341 3.070934 14 C 3.709980 4.583317 4.020269 2.511153 2.660750 15 H 4.085972 4.818228 4.624414 2.772507 2.487012 16 H 4.568941 5.511090 4.713485 3.490698 3.728761 11 12 13 14 15 11 H 0.000000 12 C 2.119788 0.000000 13 H 2.621522 1.076834 0.000000 14 C 3.080811 1.316346 2.071943 0.000000 15 H 3.327566 2.093849 3.042663 1.075037 0.000000 16 H 4.001312 2.091178 2.413856 1.073209 1.824854 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.786957 0.165920 0.209881 2 1 0 2.764136 0.008726 0.634950 3 6 0 1.443344 1.380925 -0.160501 4 1 0 0.481871 1.608997 -0.572865 5 1 0 2.120004 2.206564 -0.045779 6 6 0 0.956937 -1.093926 0.093455 7 1 0 1.510820 -1.803497 -0.516726 8 1 0 0.871297 -1.546437 1.079194 9 6 0 -0.456006 -0.930246 -0.505141 10 1 0 -0.399960 -0.434945 -1.467741 11 1 0 -0.851840 -1.928001 -0.680953 12 6 0 -1.412325 -0.198654 0.409329 13 1 0 -1.367613 -0.485408 1.446317 14 6 0 -2.286160 0.706396 0.021950 15 1 0 -2.364041 1.018469 -1.003843 16 1 0 -2.961160 1.173041 0.713611 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6995871 2.3982066 1.8684833 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17270 -11.17042 -11.16954 -11.16832 -11.15538 Alpha occ. eigenvalues -- -11.15113 -1.09933 -1.04624 -0.97693 -0.87550 Alpha occ. eigenvalues -- -0.76395 -0.73576 -0.65623 -0.63293 -0.61760 Alpha occ. eigenvalues -- -0.57447 -0.55082 -0.54387 -0.48579 -0.47724 Alpha occ. eigenvalues -- -0.46971 -0.36522 -0.35145 Alpha virt. eigenvalues -- 0.18784 0.19986 0.27426 0.29062 0.30542 Alpha virt. eigenvalues -- 0.32662 0.34768 0.35551 0.36306 0.37388 Alpha virt. eigenvalues -- 0.39140 0.39762 0.42508 0.50953 0.52379 Alpha virt. eigenvalues -- 0.59566 0.61769 0.87421 0.88867 0.92701 Alpha virt. eigenvalues -- 0.96033 0.97484 1.02558 1.02891 1.05967 Alpha virt. eigenvalues -- 1.08889 1.09455 1.11623 1.12302 1.14122 Alpha virt. eigenvalues -- 1.20391 1.23743 1.29962 1.34395 1.34918 Alpha virt. eigenvalues -- 1.37246 1.37802 1.39579 1.41215 1.43922 Alpha virt. eigenvalues -- 1.45565 1.48267 1.57861 1.63415 1.67195 Alpha virt. eigenvalues -- 1.73038 1.77557 2.02163 2.05141 2.26914 Alpha virt. eigenvalues -- 2.57188 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.253985 0.404299 0.547546 -0.048632 -0.052794 0.263893 2 H 0.404299 0.466390 -0.045010 0.002184 -0.002799 -0.042550 3 C 0.547546 -0.045010 5.207953 0.394874 0.396981 -0.069242 4 H -0.048632 0.002184 0.394874 0.450779 -0.021065 -0.003629 5 H -0.052794 -0.002799 0.396981 -0.021065 0.469731 0.002569 6 C 0.263893 -0.042550 -0.069242 -0.003629 0.002569 5.439319 7 H -0.050224 -0.000554 0.000786 0.000054 -0.000055 0.388649 8 H -0.049252 -0.000599 0.001095 0.000062 -0.000053 0.382864 9 C -0.071107 0.002197 -0.002008 -0.001656 -0.000002 0.254165 10 H -0.001168 0.000004 0.001616 0.000412 -0.000025 -0.039245 11 H 0.003428 -0.000030 -0.000061 0.000124 0.000000 -0.046782 12 C 0.004360 -0.000058 -0.003289 0.001549 0.000031 -0.084718 13 H 0.000289 -0.000009 -0.000007 0.000087 0.000000 -0.000980 14 C 0.000093 0.000000 -0.001600 0.002508 0.000015 0.001827 15 H -0.000004 0.000000 -0.000025 0.000275 0.000000 0.000025 16 H 0.000000 0.000000 0.000009 0.000011 0.000000 -0.000067 7 8 9 10 11 12 1 C -0.050224 -0.049252 -0.071107 -0.001168 0.003428 0.004360 2 H -0.000554 -0.000599 0.002197 0.000004 -0.000030 -0.000058 3 C 0.000786 0.001095 -0.002008 0.001616 -0.000061 -0.003289 4 H 0.000054 0.000062 -0.001656 0.000412 0.000124 0.001549 5 H -0.000055 -0.000053 -0.000002 -0.000025 0.000000 0.000031 6 C 0.388649 0.382864 0.254165 -0.039245 -0.046782 -0.084718 7 H 0.507665 -0.029121 -0.040392 -0.001611 -0.002449 0.003672 8 H -0.029121 0.519192 -0.043142 0.003136 -0.000896 -0.002437 9 C -0.040392 -0.043142 5.445781 0.390948 0.388914 0.264593 10 H -0.001611 0.003136 0.390948 0.491435 -0.023214 -0.049042 11 H -0.002449 -0.000896 0.388914 -0.023214 0.501106 -0.050421 12 C 0.003672 -0.002437 0.264593 -0.049042 -0.050421 5.271441 13 H -0.000016 0.002457 -0.040457 0.002112 0.000519 0.398276 14 C -0.000045 0.000102 -0.079094 0.001947 -0.000592 0.546539 15 H 0.000000 0.000003 -0.001587 0.002021 0.000127 -0.055829 16 H 0.000000 0.000000 0.002575 0.000043 -0.000071 -0.050920 13 14 15 16 1 C 0.000289 0.000093 -0.000004 0.000000 2 H -0.000009 0.000000 0.000000 0.000000 3 C -0.000007 -0.001600 -0.000025 0.000009 4 H 0.000087 0.002508 0.000275 0.000011 5 H 0.000000 0.000015 0.000000 0.000000 6 C -0.000980 0.001827 0.000025 -0.000067 7 H -0.000016 -0.000045 0.000000 0.000000 8 H 0.002457 0.000102 0.000003 0.000000 9 C -0.040457 -0.079094 -0.001587 0.002575 10 H 0.002112 0.001947 0.002021 0.000043 11 H 0.000519 -0.000592 0.000127 -0.000071 12 C 0.398276 0.546539 -0.055829 -0.050920 13 H 0.456244 -0.039819 0.002297 -0.002192 14 C -0.039819 5.197762 0.400344 0.396770 15 H 0.002297 0.400344 0.472033 -0.021704 16 H -0.002192 0.396770 -0.021704 0.465337 Mulliken charges: 1 1 C -0.204712 2 H 0.216538 3 C -0.429617 4 H 0.222061 5 H 0.207468 6 C -0.446097 7 H 0.223641 8 H 0.216588 9 C -0.469726 10 H 0.220631 11 H 0.230297 12 C -0.193746 13 H 0.221200 14 C -0.426757 15 H 0.202023 16 H 0.210208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.011826 3 C -0.000087 6 C -0.005868 9 C -0.018798 12 C 0.027454 14 C -0.014527 Electronic spatial extent (au): = 702.3069 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1281 Y= -0.5199 Z= 0.0289 Tot= 0.5362 Quadrupole moment (field-independent basis, Debye-Ang): XX= -39.0993 YY= -37.8976 ZZ= -38.9848 XY= -1.4885 XZ= 0.7027 YZ= -0.9630 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.4387 YY= 0.7630 ZZ= -0.3242 XY= -1.4885 XZ= 0.7027 YZ= -0.9630 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 6.2979 YYY= 0.1483 ZZZ= 0.6329 XYY= 1.6971 XXY= 5.1666 XXZ= 4.5797 XZZ= -4.3006 YZZ= -1.6709 YYZ= -1.5590 XYZ= 0.5738 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -611.5074 YYYY= -260.9258 ZZZZ= -88.6561 XXXY= -16.2298 XXXZ= 5.1116 YYYX= 5.9769 YYYZ= -0.4096 ZZZX= 0.1247 ZZZY= -3.3103 XXYY= -137.9770 XXZZ= -116.5525 YYZZ= -60.3656 XXYZ= 2.5618 YYXZ= -0.1711 ZZXY= -5.1088 N-N= 2.209166484176D+02 E-N=-9.800623213779D+02 KE= 2.312717497219D+02 1|1| IMPERIAL COLLEGE-CHWS-136|FOpt|RHF|3-21G|C6H10|AM2912|28-Jan-2015 |0||# opt rhf/3-21g geom=connectivity||Gauche 6 Opt||0,1|C,1.859901946 5,0.3096659809,-0.3359086274|H,2.6310281016,0.8055051745,-0.9013987291 |C,2.0846358934,-0.9061460653,0.1144104019|H,1.3549040598,-1.461601647 9,0.6670874284|H,3.0183859276,-1.4018459962,-0.0729421816|C,0.61161036 52,1.1415086601,-0.1371485627|H,0.8998905081,2.0611360627,0.3666156725 |H,0.2323728584,1.4383529328,-1.1127736163|C,-0.5310629994,0.481351433 1,0.6628545123|H,-0.1641173633,0.131707532,1.6210629931|H,-1.27255301, 1.2509593669,0.8653558107|C,-1.2118175791,-0.6436839032,-0.0834017676| H,-1.4119672193,-0.450908277,-1.1237619952|C,-1.5911357144,-1.78521714 58,0.4511880539|H,-1.4121538978,-2.0152389532,1.485963619|H,-2.0973144 173,-2.5377214044,-0.122656432||Version=EM64W-G09RevD.01|State=1-A|HF= -231.6891602|RMSD=4.110e-009|RMSF=2.527e-005|Dipole=-0.0384434,0.20600 73,-0.0243116|Quadrupole=-1.0348189,1.0790532,-0.0442343,0.2905601,-0. 114059,-1.018497|PG=C01 [X(C6H10)]||@ DO NOT LET SELFISH MEN OR GREEDY INTERESTS SKIN YOUR COUNTRY OF ITS BEAUTY, ITS RICHES, OR ITS ROMANCE. -- THEODORE ROOSEVELT Job cpu time: 0 days 0 hours 0 minutes 42.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Wed Jan 28 12:38:01 2015.