Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 700. 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 22-Oct-2013 ****************************************** %chk=\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5opt_al ix.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.10559 -0.11405 -2.06802 H 1.94236 -0.67316 -2.44119 H 1.10129 0.93873 -2.28507 C -1.06094 0.02952 -0.81529 H -1.96631 -0.41202 -1.22315 H -1.04555 1.07372 -1.10917 C 0.14101 -0.68536 -1.37916 H 0.18364 -1.74264 -1.17667 C 0.94101 0.15413 2.1454 H 1.72473 0.74497 2.57985 H 0.96153 -0.89834 2.36303 C -1.11749 -0.07218 0.73291 H -2.06764 0.33302 1.07061 H -1.08353 -1.11541 1.02867 C 0.00959 0.68831 1.38486 H 0.02599 1.74675 1.18463 Add virtual bond connecting atoms C12 and C4 Dist= 2.93D+00. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 estimate D2E/DX2 ! ! R2 R(1,3) 1.0749 estimate D2E/DX2 ! ! R3 R(1,7) 1.3158 estimate D2E/DX2 ! ! R4 R(4,5) 1.0867 estimate D2E/DX2 ! ! R5 R(4,6) 1.0849 estimate D2E/DX2 ! ! R6 R(4,7) 1.5079 estimate D2E/DX2 ! ! R7 R(4,12) 1.5526 estimate D2E/DX2 ! ! R8 R(7,8) 1.0773 estimate D2E/DX2 ! ! R9 R(9,10) 1.0733 estimate D2E/DX2 ! ! R10 R(9,11) 1.0749 estimate D2E/DX2 ! ! R11 R(9,15) 1.3158 estimate D2E/DX2 ! ! R12 R(12,13) 1.0867 estimate D2E/DX2 ! ! R13 R(12,14) 1.0849 estimate D2E/DX2 ! ! R14 R(12,15) 1.5079 estimate D2E/DX2 ! ! R15 R(15,16) 1.0773 estimate D2E/DX2 ! ! A1 A(2,1,3) 116.3007 estimate D2E/DX2 ! ! A2 A(2,1,7) 121.8266 estimate D2E/DX2 ! ! A3 A(3,1,7) 121.8723 estimate D2E/DX2 ! ! A4 A(5,4,6) 107.5302 estimate D2E/DX2 ! ! A5 A(5,4,7) 109.3362 estimate D2E/DX2 ! ! A6 A(5,4,12) 108.4991 estimate D2E/DX2 ! ! A7 A(6,4,7) 110.1035 estimate D2E/DX2 ! ! A8 A(6,4,12) 109.4933 estimate D2E/DX2 ! ! A9 A(7,4,12) 111.77 estimate D2E/DX2 ! ! A10 A(1,7,4) 125.0484 estimate D2E/DX2 ! ! A11 A(1,7,8) 119.7031 estimate D2E/DX2 ! ! A12 A(4,7,8) 115.2469 estimate D2E/DX2 ! ! A13 A(10,9,11) 116.3007 estimate D2E/DX2 ! ! A14 A(10,9,15) 121.8266 estimate D2E/DX2 ! ! A15 A(11,9,15) 121.8723 estimate D2E/DX2 ! ! A16 A(4,12,13) 108.4991 estimate D2E/DX2 ! ! A17 A(4,12,14) 109.4932 estimate D2E/DX2 ! ! A18 A(4,12,15) 111.77 estimate D2E/DX2 ! ! A19 A(13,12,14) 107.5302 estimate D2E/DX2 ! ! A20 A(13,12,15) 109.3363 estimate D2E/DX2 ! ! A21 A(14,12,15) 110.1035 estimate D2E/DX2 ! ! A22 A(9,15,12) 125.0483 estimate D2E/DX2 ! ! A23 A(9,15,16) 119.7031 estimate D2E/DX2 ! ! A24 A(12,15,16) 115.2469 estimate D2E/DX2 ! ! D1 D(2,1,7,4) 179.6428 estimate D2E/DX2 ! ! D2 D(2,1,7,8) 0.1343 estimate D2E/DX2 ! ! D3 D(3,1,7,4) -0.1207 estimate D2E/DX2 ! ! D4 D(3,1,7,8) -179.6292 estimate D2E/DX2 ! ! D5 D(5,4,7,1) 121.2291 estimate D2E/DX2 ! ! D6 D(5,4,7,8) -59.2429 estimate D2E/DX2 ! ! D7 D(6,4,7,1) 3.3011 estimate D2E/DX2 ! ! D8 D(6,4,7,8) -177.1709 estimate D2E/DX2 ! ! D9 D(12,4,7,1) -118.624 estimate D2E/DX2 ! ! D10 D(12,4,7,8) 60.904 estimate D2E/DX2 ! ! D11 D(5,4,12,13) -51.4097 estimate D2E/DX2 ! ! D12 D(5,4,12,14) 65.6789 estimate D2E/DX2 ! ! D13 D(5,4,12,15) -172.0459 estimate D2E/DX2 ! ! D14 D(6,4,12,13) 65.6789 estimate D2E/DX2 ! ! D15 D(6,4,12,14) -177.2325 estimate D2E/DX2 ! ! D16 D(6,4,12,15) -54.9573 estimate D2E/DX2 ! ! D17 D(7,4,12,13) -172.0459 estimate D2E/DX2 ! ! D18 D(7,4,12,14) -54.9572 estimate D2E/DX2 ! ! D19 D(7,4,12,15) 67.318 estimate D2E/DX2 ! ! D20 D(10,9,15,12) 179.6427 estimate D2E/DX2 ! ! D21 D(10,9,15,16) 0.1343 estimate D2E/DX2 ! ! D22 D(11,9,15,12) -0.1209 estimate D2E/DX2 ! ! D23 D(11,9,15,16) -179.6292 estimate D2E/DX2 ! ! D24 D(4,12,15,9) -118.6223 estimate D2E/DX2 ! ! D25 D(4,12,15,16) 60.9055 estimate D2E/DX2 ! ! D26 D(13,12,15,9) 121.2307 estimate D2E/DX2 ! ! D27 D(13,12,15,16) -59.2414 estimate D2E/DX2 ! ! D28 D(14,12,15,9) 3.3027 estimate D2E/DX2 ! ! D29 D(14,12,15,16) -177.1695 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 1.105585 -0.114052 -2.068021 2 1 0 1.942360 -0.673156 -2.441192 3 1 0 1.101295 0.938725 -2.285066 4 6 0 -1.060937 0.029520 -0.815285 5 1 0 -1.966311 -0.412021 -1.223148 6 1 0 -1.045554 1.073721 -1.109173 7 6 0 0.141014 -0.685360 -1.379159 8 1 0 0.183635 -1.742637 -1.176670 9 6 0 0.941014 0.154128 2.145399 10 1 0 1.724729 0.744967 2.579849 11 1 0 0.961528 -0.898337 2.363034 12 6 0 -1.117493 -0.072180 0.732914 13 1 0 -2.067644 0.333022 1.070608 14 1 0 -1.083527 -1.115415 1.028667 15 6 0 0.009587 0.688312 1.384863 16 1 0 0.025991 1.746750 1.184627 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073334 0.000000 3 H 1.074926 1.824809 0.000000 4 C 2.506747 3.486707 2.768060 0.000000 5 H 3.199867 4.102382 3.516019 1.086744 0.000000 6 H 2.637726 3.708570 2.451512 1.084879 1.751632 7 C 1.315797 2.091151 2.092954 1.507877 2.130698 8 H 2.072870 2.415765 3.043081 2.195473 2.528828 9 C 4.225152 4.766959 4.502254 3.576169 4.485551 10 H 4.766964 5.222000 4.908524 4.449577 5.424498 11 H 4.502234 4.908495 4.999916 3.879820 4.655045 12 C 3.576181 4.449587 3.879839 1.552567 2.159204 13 H 4.485560 5.424506 4.655061 2.159205 2.413850 14 H 3.922297 4.625095 4.469201 2.170609 2.518876 15 C 3.710446 4.497544 3.837044 2.533907 3.452047 16 H 3.899722 4.761825 3.721283 2.851305 3.798281 6 7 8 9 10 6 H 0.000000 7 C 2.138973 0.000000 8 H 3.073652 1.077336 0.000000 9 C 3.922288 3.710424 3.899677 0.000000 10 H 4.625087 4.497525 4.761783 1.073334 0.000000 11 H 4.469185 3.837006 3.721219 1.074927 1.824810 12 C 2.170610 2.533907 2.851294 2.506747 3.486706 13 H 2.518878 3.452047 3.798273 3.199875 4.102389 14 H 3.060084 2.735338 2.619660 2.637726 3.708569 15 C 2.735339 3.089347 3.535712 1.315798 2.091151 16 H 2.619674 3.535730 4.216206 2.072871 2.415766 11 12 13 14 15 11 H 0.000000 12 C 2.768060 0.000000 13 H 3.516033 1.086744 0.000000 14 H 2.451512 1.084879 1.751632 0.000000 15 C 2.092956 1.507877 2.130699 2.138973 0.000000 16 H 3.043083 2.195473 2.528820 3.073652 1.077337 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.102498 -1.026632 0.206191 2 1 0 2.594122 -1.837612 -0.296465 3 1 0 2.147346 -1.034740 1.280150 4 6 0 0.756391 1.087790 0.174588 5 1 0 1.192904 2.016392 -0.183417 6 1 0 0.879193 1.063097 1.252212 7 6 0 1.475864 -0.077784 -0.455881 8 1 0 1.447643 -0.107333 -1.532442 9 6 0 -2.102482 -1.026648 -0.206186 10 1 0 -2.594106 -1.837625 0.296474 11 1 0 -2.147307 -1.034776 -1.280147 12 6 0 -0.756400 1.087790 -0.174594 13 1 0 -1.192912 2.016394 0.183404 14 1 0 -0.879201 1.063089 -1.252217 15 6 0 -1.475873 -0.077779 0.455883 16 1 0 -1.447674 -0.107309 1.532445 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5248431 2.2786380 1.8250181 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 219.2593657792 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= 8.99D-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=4722989. 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) = -231.691572030 A.U. after 11 cycles NFock= 11 Conv=0.45D-08 -V/T= 2.0018 ********************************************************************** 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 -- -11.16953 -11.16930 -11.16857 -11.16836 -11.15419 Alpha occ. eigenvalues -- -11.15419 -1.09878 -1.04753 -0.97661 -0.86531 Alpha occ. eigenvalues -- -0.75720 -0.75502 -0.64819 -0.63605 -0.60053 Alpha occ. eigenvalues -- -0.59492 -0.55604 -0.51967 -0.50209 -0.47239 Alpha occ. eigenvalues -- -0.46665 -0.36020 -0.35700 Alpha virt. eigenvalues -- 0.19210 0.19389 0.28432 0.28998 0.30609 Alpha virt. eigenvalues -- 0.32745 0.33151 0.35834 0.36364 0.37604 Alpha virt. eigenvalues -- 0.38452 0.38608 0.43676 0.50332 0.52772 Alpha virt. eigenvalues -- 0.59487 0.61903 0.84942 0.89734 0.93259 Alpha virt. eigenvalues -- 0.94310 0.95052 1.01884 1.02738 1.05446 Alpha virt. eigenvalues -- 1.08893 1.09176 1.11811 1.12265 1.14751 Alpha virt. eigenvalues -- 1.19776 1.22817 1.28153 1.30645 1.34603 Alpha virt. eigenvalues -- 1.34961 1.37091 1.40110 1.40356 1.44202 Alpha virt. eigenvalues -- 1.46271 1.48957 1.62501 1.63003 1.66678 Alpha virt. eigenvalues -- 1.71612 1.77886 1.97616 2.18177 2.27756 Alpha virt. eigenvalues -- 2.48284 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.185799 0.396277 0.399827 -0.078640 0.000930 0.001882 2 H 0.396277 0.467717 -0.021810 0.002620 -0.000063 0.000054 3 H 0.399827 -0.021810 0.471487 -0.002005 0.000066 0.002349 4 C -0.078640 0.002620 -0.002005 5.459664 0.387633 0.391173 5 H 0.000930 -0.000063 0.000066 0.387633 0.504510 -0.023304 6 H 0.001882 0.000054 0.002349 0.391173 -0.023304 0.500270 7 C 0.548272 -0.051180 -0.054755 0.268926 -0.048437 -0.049925 8 H -0.040445 -0.002171 0.002329 -0.041345 -0.000453 0.002263 9 C -0.000007 0.000009 0.000002 0.000739 -0.000048 0.000119 10 H 0.000009 0.000000 0.000000 -0.000071 0.000001 0.000000 11 H 0.000002 0.000000 0.000000 -0.000007 0.000000 0.000006 12 C 0.000739 -0.000071 -0.000007 0.246575 -0.044713 -0.041279 13 H -0.000048 0.000001 0.000000 -0.044713 -0.001544 -0.000976 14 H 0.000119 0.000000 0.000006 -0.041279 -0.000976 0.002893 15 C 0.000823 0.000008 0.000062 -0.091757 0.003913 -0.001512 16 H 0.000024 0.000000 0.000033 -0.000204 -0.000032 0.001930 7 8 9 10 11 12 1 C 0.548272 -0.040445 -0.000007 0.000009 0.000002 0.000739 2 H -0.051180 -0.002171 0.000009 0.000000 0.000000 -0.000071 3 H -0.054755 0.002329 0.000002 0.000000 0.000000 -0.000007 4 C 0.268926 -0.041345 0.000739 -0.000071 -0.000007 0.246575 5 H -0.048437 -0.000453 -0.000048 0.000001 0.000000 -0.044713 6 H -0.049925 0.002263 0.000119 0.000000 0.000006 -0.041279 7 C 5.267981 0.398286 0.000823 0.000008 0.000062 -0.091757 8 H 0.398286 0.462466 0.000024 0.000000 0.000033 -0.000204 9 C 0.000823 0.000024 5.185799 0.396277 0.399827 -0.078640 10 H 0.000008 0.000000 0.396277 0.467717 -0.021810 0.002620 11 H 0.000062 0.000033 0.399827 -0.021810 0.471487 -0.002005 12 C -0.091757 -0.000204 -0.078640 0.002620 -0.002005 5.459664 13 H 0.003913 -0.000032 0.000930 -0.000063 0.000066 0.387633 14 H -0.001512 0.001930 0.001882 0.000054 0.002349 0.391173 15 C 0.001038 0.000143 0.548272 -0.051180 -0.054755 0.268926 16 H 0.000143 0.000012 -0.040445 -0.002171 0.002329 -0.041345 13 14 15 16 1 C -0.000048 0.000119 0.000823 0.000024 2 H 0.000001 0.000000 0.000008 0.000000 3 H 0.000000 0.000006 0.000062 0.000033 4 C -0.044713 -0.041279 -0.091757 -0.000204 5 H -0.001544 -0.000976 0.003913 -0.000032 6 H -0.000976 0.002893 -0.001512 0.001930 7 C 0.003913 -0.001512 0.001038 0.000143 8 H -0.000032 0.001930 0.000143 0.000012 9 C 0.000930 0.001882 0.548272 -0.040445 10 H -0.000063 0.000054 -0.051180 -0.002171 11 H 0.000066 0.002349 -0.054755 0.002329 12 C 0.387633 0.391173 0.268926 -0.041345 13 H 0.504510 -0.023304 -0.048437 -0.000453 14 H -0.023304 0.500271 -0.049925 0.002263 15 C -0.048437 -0.049925 5.267982 0.398286 16 H -0.000453 0.002263 0.398286 0.462465 Mulliken charges: 1 1 C -0.415565 2 H 0.208608 3 H 0.202416 4 C -0.457310 5 H 0.222517 6 H 0.214056 7 C -0.191886 8 H 0.217164 9 C -0.415565 10 H 0.208608 11 H 0.202416 12 C -0.457310 13 H 0.222516 14 H 0.214056 15 C -0.191886 16 H 0.217164 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.004541 4 C -0.020737 7 C 0.025279 9 C -0.004540 12 C -0.020738 15 C 0.025278 Electronic spatial extent (au): = 723.1911 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3622 Z= 0.0000 Tot= 0.3622 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0159 YY= -38.1864 ZZ= -36.2604 XY= 0.0000 XZ= 0.0695 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1950 YY= 0.6345 ZZ= 2.5605 XY= 0.0000 XZ= 0.0695 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0002 YYY= 0.8667 ZZZ= 0.0000 XYY= -0.0001 XXY= -7.6808 XXZ= 0.0003 XZZ= 0.0000 YZZ= -0.9520 YYZ= -0.0001 XYZ= -0.1546 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -687.8327 YYYY= -259.1441 ZZZZ= -93.4029 XXXY= -0.0005 XXXZ= 1.6868 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= 1.7554 ZZZY= 0.0002 XXYY= -133.3582 XXZZ= -116.4642 YYZZ= -61.3271 XXYZ= 0.0000 YYXZ= -3.0498 ZZXY= 0.0000 N-N= 2.192593657792D+02 E-N=-9.767809291878D+02 KE= 2.312757267095D+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 -0.000362544 0.000013669 -0.000068977 2 1 -0.000007569 0.000023453 -0.000020702 3 1 -0.000070223 -0.000317868 0.000044877 4 6 0.000003430 -0.000036905 -0.000007036 5 1 0.000027922 0.000002937 0.000015037 6 1 -0.000001375 -0.000038863 0.000001525 7 6 0.000360035 0.000057596 -0.000147576 8 1 0.000059071 0.000304750 -0.000054335 9 6 -0.000366283 -0.000027912 0.000041235 10 1 -0.000008171 -0.000023774 0.000020120 11 1 -0.000079103 0.000315423 -0.000050617 12 6 0.000001459 0.000037004 0.000007198 13 1 0.000029070 -0.000001827 -0.000012884 14 1 -0.000002764 0.000038777 -0.000001674 15 6 0.000350293 -0.000043724 0.000174634 16 1 0.000066751 -0.000302735 0.000059174 ------------------------------------------------------------------- Cartesian Forces: Max 0.000366283 RMS 0.000144918 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000800127 RMS 0.000215085 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00662 0.00662 0.01728 0.01728 Eigenvalues --- 0.03203 0.03203 0.03203 0.03203 0.04155 Eigenvalues --- 0.04155 0.05428 0.05428 0.09182 0.09182 Eigenvalues --- 0.12729 0.12729 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21959 0.21959 Eigenvalues --- 0.22000 0.22000 0.27434 0.31565 0.31565 Eigenvalues --- 0.35192 0.35192 0.35411 0.35411 0.36318 Eigenvalues --- 0.36318 0.36614 0.36614 0.36812 0.36812 Eigenvalues --- 0.62990 0.62990 RFO step: Lambda=-5.53937930D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02737461 RMS(Int)= 0.00024026 Iteration 2 RMS(Cart)= 0.00035221 RMS(Int)= 0.00000233 Iteration 3 RMS(Cart)= 0.00000005 RMS(Int)= 0.00000233 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R2 2.03132 -0.00032 0.00000 -0.00087 -0.00087 2.03044 R3 2.48650 -0.00042 0.00000 -0.00067 -0.00067 2.48583 R4 2.05365 -0.00003 0.00000 -0.00009 -0.00009 2.05356 R5 2.05012 -0.00004 0.00000 -0.00011 -0.00011 2.05002 R6 2.84948 0.00004 0.00000 0.00012 0.00012 2.84959 R7 2.93393 0.00024 0.00000 0.00087 0.00087 2.93479 R8 2.03587 -0.00031 0.00000 -0.00085 -0.00085 2.03503 R9 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R10 2.03132 -0.00032 0.00000 -0.00088 -0.00088 2.03044 R11 2.48650 -0.00042 0.00000 -0.00067 -0.00067 2.48583 R12 2.05365 -0.00003 0.00000 -0.00009 -0.00009 2.05356 R13 2.05012 -0.00004 0.00000 -0.00011 -0.00011 2.05002 R14 2.84948 0.00004 0.00000 0.00012 0.00012 2.84959 R15 2.03587 -0.00031 0.00000 -0.00085 -0.00085 2.03502 A1 2.02983 0.00002 0.00000 0.00012 0.00012 2.02995 A2 2.12628 0.00007 0.00000 0.00043 0.00043 2.12671 A3 2.12707 -0.00009 0.00000 -0.00054 -0.00054 2.12653 A4 1.87676 0.00011 0.00000 -0.00070 -0.00071 1.87605 A5 1.90828 -0.00018 0.00000 -0.00107 -0.00107 1.90721 A6 1.89367 -0.00036 0.00000 -0.00247 -0.00247 1.89120 A7 1.92167 -0.00030 0.00000 -0.00071 -0.00072 1.92095 A8 1.91102 -0.00009 0.00000 0.00075 0.00075 1.91177 A9 1.95075 0.00080 0.00000 0.00399 0.00399 1.95475 A10 2.18251 -0.00006 0.00000 -0.00027 -0.00028 2.18223 A11 2.08921 -0.00003 0.00000 -0.00021 -0.00022 2.08899 A12 2.01144 0.00009 0.00000 0.00053 0.00052 2.01196 A13 2.02983 0.00002 0.00000 0.00012 0.00012 2.02995 A14 2.12627 0.00007 0.00000 0.00043 0.00043 2.12671 A15 2.12707 -0.00009 0.00000 -0.00054 -0.00054 2.12653 A16 1.89367 -0.00036 0.00000 -0.00247 -0.00247 1.89120 A17 1.91102 -0.00009 0.00000 0.00075 0.00075 1.91176 A18 1.95075 0.00080 0.00000 0.00399 0.00399 1.95475 A19 1.87676 0.00011 0.00000 -0.00070 -0.00071 1.87605 A20 1.90828 -0.00018 0.00000 -0.00107 -0.00107 1.90721 A21 1.92167 -0.00030 0.00000 -0.00071 -0.00072 1.92095 A22 2.18250 -0.00006 0.00000 -0.00027 -0.00027 2.18223 A23 2.08921 -0.00003 0.00000 -0.00021 -0.00022 2.08899 A24 2.01144 0.00009 0.00000 0.00053 0.00052 2.01196 D1 3.13536 0.00007 0.00000 0.00387 0.00387 3.13923 D2 0.00234 -0.00004 0.00000 -0.00296 -0.00296 -0.00061 D3 -0.00211 0.00001 0.00000 0.00198 0.00198 -0.00012 D4 -3.13512 -0.00011 0.00000 -0.00485 -0.00485 -3.13997 D5 2.11585 -0.00022 0.00000 -0.02342 -0.02342 2.09243 D6 -1.03398 -0.00011 0.00000 -0.01686 -0.01686 -1.05084 D7 0.05761 -0.00006 0.00000 -0.02150 -0.02150 0.03612 D8 -3.09222 0.00005 0.00000 -0.01494 -0.01494 -3.10715 D9 -2.07038 -0.00028 0.00000 -0.02467 -0.02467 -2.09505 D10 1.06298 -0.00017 0.00000 -0.01811 -0.01811 1.04486 D11 -0.89727 0.00007 0.00000 -0.01638 -0.01638 -0.91365 D12 1.14631 -0.00006 0.00000 -0.01821 -0.01821 1.12810 D13 -3.00277 0.00003 0.00000 -0.01591 -0.01591 -3.01868 D14 1.14631 -0.00006 0.00000 -0.01821 -0.01821 1.12810 D15 -3.09329 -0.00018 0.00000 -0.02004 -0.02004 -3.11333 D16 -0.95919 -0.00009 0.00000 -0.01774 -0.01774 -0.97693 D17 -3.00277 0.00003 0.00000 -0.01591 -0.01591 -3.01868 D18 -0.95918 -0.00009 0.00000 -0.01774 -0.01774 -0.97693 D19 1.17492 0.00000 0.00000 -0.01545 -0.01544 1.15948 D20 3.13536 0.00007 0.00000 0.00388 0.00387 3.13923 D21 0.00234 -0.00004 0.00000 -0.00296 -0.00296 -0.00061 D22 -0.00211 0.00001 0.00000 0.00198 0.00198 -0.00013 D23 -3.13512 -0.00011 0.00000 -0.00485 -0.00485 -3.13997 D24 -2.07035 -0.00028 0.00000 -0.02468 -0.02468 -2.09503 D25 1.06300 -0.00017 0.00000 -0.01812 -0.01812 1.04488 D26 2.11588 -0.00022 0.00000 -0.02343 -0.02343 2.09245 D27 -1.03396 -0.00011 0.00000 -0.01687 -0.01687 -1.05083 D28 0.05764 -0.00006 0.00000 -0.02151 -0.02151 0.03614 D29 -3.09219 0.00005 0.00000 -0.01495 -0.01495 -3.10714 Item Value Threshold Converged? Maximum Force 0.000800 0.000450 NO RMS Force 0.000215 0.000300 YES Maximum Displacement 0.092118 0.001800 NO RMS Displacement 0.027309 0.001200 NO Predicted change in Energy=-2.791797D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.095723 -0.107624 -2.096122 2 1 0 1.935077 -0.660628 -2.472532 3 1 0 1.070375 0.939913 -2.333812 4 6 0 -1.054517 0.026582 -0.815468 5 1 0 -1.956878 -0.424465 -1.219466 6 1 0 -1.049166 1.069325 -1.114631 7 6 0 0.151476 -0.680085 -1.381227 8 1 0 0.212380 -1.732704 -1.162201 9 6 0 0.929318 0.147279 2.172687 10 1 0 1.715596 0.732119 2.610569 11 1 0 0.927082 -0.900801 2.409321 12 6 0 -1.111222 -0.068995 0.733576 13 1 0 -2.058451 0.345829 1.067631 14 1 0 -1.087707 -1.111173 1.033831 15 6 0 0.020065 0.683445 1.387718 16 1 0 0.056120 1.737967 1.172373 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073318 0.000000 3 H 1.074464 1.824468 0.000000 4 C 2.506316 3.486516 2.766715 0.000000 5 H 3.191754 4.095518 3.502507 1.086699 0.000000 6 H 2.636111 3.707066 2.448592 1.084822 1.751097 7 C 1.315443 2.091067 2.091934 1.507939 2.129945 8 H 2.072050 2.415368 3.041663 2.195527 2.533861 9 C 4.279650 4.821030 4.577849 3.588766 4.490403 10 H 4.821033 5.275019 4.990631 4.461954 5.430831 11 H 4.577837 4.990614 5.089801 3.896926 4.659637 12 C 3.588773 4.461961 3.896939 1.553025 2.157745 13 H 4.490409 5.430836 4.659646 2.157745 2.415467 14 H 3.946021 4.651321 4.495029 2.171518 2.510851 15 C 3.730949 4.513905 3.875399 2.537760 3.454443 16 H 3.894874 4.750691 3.736166 2.848484 3.801205 6 7 8 9 10 6 H 0.000000 7 C 2.138468 0.000000 8 H 3.073293 1.076889 0.000000 9 C 3.946014 3.730935 3.894845 0.000000 10 H 4.651315 4.513892 4.750664 1.073318 0.000000 11 H 4.495018 3.875375 3.736126 1.074464 1.824468 12 C 2.171518 2.537760 2.848477 2.506316 3.486516 13 H 2.510851 3.454443 3.801200 3.191760 4.095523 14 H 3.061363 2.748438 2.626610 2.636112 3.707066 15 C 2.748438 3.089262 3.518075 1.315443 2.091067 16 H 2.626618 3.518087 4.185715 2.072050 2.415368 11 12 13 14 15 11 H 0.000000 12 C 2.766714 0.000000 13 H 3.502516 1.086699 0.000000 14 H 2.448592 1.084822 1.751097 0.000000 15 C 2.091934 1.507939 2.129945 2.138469 0.000000 16 H 3.041662 2.195528 2.533856 3.073293 1.076889 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.130160 -1.014532 0.203206 2 1 0 2.620832 -1.828086 -0.296177 3 1 0 2.202401 -1.000721 1.275149 4 6 0 0.758414 1.082752 0.166657 5 1 0 1.190338 2.008384 -0.204234 6 1 0 0.893321 1.068307 1.242962 7 6 0 1.474488 -0.086949 -0.460175 8 1 0 1.422891 -0.135479 -1.534732 9 6 0 -2.130150 -1.014542 -0.203203 10 1 0 -2.620822 -1.828094 0.296183 11 1 0 -2.202377 -1.000743 -1.275147 12 6 0 -0.758420 1.082752 -0.166661 13 1 0 -1.190343 2.008386 0.204227 14 1 0 -0.893326 1.068304 -1.242965 15 6 0 -1.474494 -0.086946 0.460176 16 1 0 -1.422911 -0.135463 1.534734 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5922121 2.2442088 1.8094112 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 219.0211702643 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: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5opt_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 -0.000001 -0.002381 0.000001 Ang= -0.27 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=4722903. 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) = -231.691614259 A.U. after 10 cycles NFock= 10 Conv=0.76D-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 -0.000045270 0.000034783 -0.000250254 2 1 -0.000027784 -0.000000154 -0.000020440 3 1 0.000065565 0.000075660 0.000051448 4 6 -0.000009859 -0.000035049 0.000336064 5 1 -0.000066896 -0.000001335 -0.000064859 6 1 0.000044259 0.000057288 0.000108803 7 6 -0.000114778 -0.000105484 0.000084122 8 1 0.000135957 0.000037728 0.000219419 9 6 -0.000062636 -0.000036916 0.000246322 10 1 -0.000029249 -0.000000960 0.000018287 11 1 0.000072222 -0.000073031 -0.000046248 12 6 0.000014174 0.000035182 -0.000335913 13 1 -0.000071626 -0.000001384 0.000059682 14 1 0.000054591 -0.000055344 -0.000105089 15 6 -0.000112187 0.000101030 -0.000092760 16 1 0.000153516 -0.000032015 -0.000208583 ------------------------------------------------------------------- Cartesian Forces: Max 0.000336064 RMS 0.000115343 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000459894 RMS 0.000087529 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 -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 DE= -4.22D-05 DEPred=-2.79D-05 R= 1.51D+00 TightC=F SS= 1.41D+00 RLast= 8.82D-02 DXNew= 5.0454D-01 2.6456D-01 Trust test= 1.51D+00 RLast= 8.82D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00139 0.00348 0.00662 0.01727 0.01865 Eigenvalues --- 0.03200 0.03203 0.03203 0.03335 0.04130 Eigenvalues --- 0.04299 0.05425 0.05535 0.09217 0.09267 Eigenvalues --- 0.12755 0.12784 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16089 0.21847 0.21963 Eigenvalues --- 0.22000 0.23517 0.29752 0.31565 0.31644 Eigenvalues --- 0.35192 0.35235 0.35411 0.35428 0.36318 Eigenvalues --- 0.36420 0.36614 0.36811 0.36812 0.38404 Eigenvalues --- 0.62990 0.65359 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-4.14146253D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.08292 -1.08292 Iteration 1 RMS(Cart)= 0.05913385 RMS(Int)= 0.00136408 Iteration 2 RMS(Cart)= 0.00187156 RMS(Int)= 0.00000365 Iteration 3 RMS(Cart)= 0.00000137 RMS(Int)= 0.00000350 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000350 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02828 -0.00001 -0.00003 -0.00008 -0.00011 2.02817 R2 2.03044 0.00006 -0.00095 0.00050 -0.00045 2.02999 R3 2.48583 0.00016 -0.00072 0.00065 -0.00007 2.48575 R4 2.05356 0.00008 -0.00009 0.00049 0.00040 2.05396 R5 2.05002 0.00003 -0.00012 0.00017 0.00005 2.05007 R6 2.84959 -0.00004 0.00013 -0.00029 -0.00016 2.84943 R7 2.93479 -0.00046 0.00094 -0.00364 -0.00271 2.93209 R8 2.03503 0.00002 -0.00092 0.00024 -0.00068 2.03435 R9 2.02828 -0.00001 -0.00003 -0.00008 -0.00011 2.02817 R10 2.03044 0.00006 -0.00095 0.00050 -0.00045 2.02999 R11 2.48583 0.00016 -0.00073 0.00065 -0.00007 2.48575 R12 2.05356 0.00008 -0.00009 0.00049 0.00040 2.05396 R13 2.05002 0.00003 -0.00012 0.00017 0.00005 2.05007 R14 2.84959 -0.00004 0.00013 -0.00029 -0.00016 2.84943 R15 2.03502 0.00002 -0.00092 0.00024 -0.00068 2.03434 A1 2.02995 -0.00001 0.00012 -0.00022 -0.00009 2.02985 A2 2.12671 -0.00002 0.00047 -0.00031 0.00016 2.12686 A3 2.12653 0.00003 -0.00059 0.00052 -0.00007 2.12646 A4 1.87605 0.00002 -0.00076 0.00066 -0.00010 1.87595 A5 1.90721 0.00004 -0.00115 0.00129 0.00014 1.90735 A6 1.89120 -0.00005 -0.00267 -0.00015 -0.00282 1.88838 A7 1.92095 -0.00002 -0.00078 -0.00043 -0.00122 1.91973 A8 1.91177 -0.00002 0.00081 -0.00084 -0.00004 1.91173 A9 1.95475 0.00003 0.00432 -0.00046 0.00386 1.95861 A10 2.18223 -0.00011 -0.00030 -0.00096 -0.00126 2.18097 A11 2.08899 0.00005 -0.00024 0.00051 0.00026 2.08926 A12 2.01196 0.00006 0.00057 0.00044 0.00100 2.01296 A13 2.02995 -0.00001 0.00012 -0.00022 -0.00009 2.02985 A14 2.12671 -0.00002 0.00047 -0.00031 0.00016 2.12686 A15 2.12653 0.00003 -0.00059 0.00052 -0.00007 2.12646 A16 1.89120 -0.00005 -0.00267 -0.00015 -0.00282 1.88838 A17 1.91176 -0.00002 0.00081 -0.00084 -0.00004 1.91173 A18 1.95475 0.00003 0.00432 -0.00046 0.00386 1.95861 A19 1.87605 0.00002 -0.00076 0.00066 -0.00010 1.87595 A20 1.90721 0.00004 -0.00115 0.00129 0.00014 1.90735 A21 1.92095 -0.00002 -0.00078 -0.00043 -0.00122 1.91973 A22 2.18223 -0.00011 -0.00030 -0.00096 -0.00126 2.18097 A23 2.08899 0.00005 -0.00024 0.00051 0.00026 2.08926 A24 2.01196 0.00006 0.00057 0.00044 0.00100 2.01296 D1 3.13923 0.00002 0.00419 -0.00012 0.00407 -3.13988 D2 -0.00061 0.00004 -0.00320 0.00347 0.00027 -0.00035 D3 -0.00012 0.00007 0.00215 0.00360 0.00575 0.00563 D4 -3.13997 0.00009 -0.00525 0.00719 0.00194 -3.13803 D5 2.09243 -0.00008 -0.02536 -0.02789 -0.05325 2.03918 D6 -1.05084 -0.00010 -0.01826 -0.03133 -0.04959 -1.10043 D7 0.03612 -0.00012 -0.02328 -0.02921 -0.05249 -0.01638 D8 -3.10715 -0.00014 -0.01618 -0.03266 -0.04883 3.12720 D9 -2.09505 -0.00010 -0.02672 -0.02751 -0.05423 -2.14928 D10 1.04486 -0.00011 -0.01961 -0.03096 -0.05057 0.99430 D11 -0.91365 0.00000 -0.01774 -0.02461 -0.04235 -0.95600 D12 1.12810 -0.00001 -0.01972 -0.02437 -0.04410 1.08401 D13 -3.01868 -0.00004 -0.01723 -0.02583 -0.04305 -3.06173 D14 1.12810 -0.00001 -0.01972 -0.02437 -0.04410 1.08401 D15 -3.11333 -0.00002 -0.02170 -0.02413 -0.04584 3.12402 D16 -0.97693 -0.00005 -0.01921 -0.02559 -0.04480 -1.02172 D17 -3.01868 -0.00004 -0.01723 -0.02583 -0.04306 -3.06173 D18 -0.97693 -0.00005 -0.01921 -0.02559 -0.04480 -1.02172 D19 1.15948 -0.00007 -0.01672 -0.02704 -0.04376 1.11572 D20 3.13923 0.00002 0.00420 -0.00012 0.00407 -3.13988 D21 -0.00061 0.00004 -0.00320 0.00347 0.00026 -0.00035 D22 -0.00013 0.00007 0.00215 0.00361 0.00575 0.00563 D23 -3.13997 0.00009 -0.00525 0.00719 0.00194 -3.13803 D24 -2.09503 -0.00010 -0.02673 -0.02752 -0.05425 -2.14928 D25 1.04488 -0.00011 -0.01962 -0.03097 -0.05059 0.99429 D26 2.09245 -0.00008 -0.02537 -0.02790 -0.05327 2.03918 D27 -1.05083 -0.00010 -0.01827 -0.03134 -0.04961 -1.10044 D28 0.03614 -0.00012 -0.02329 -0.02922 -0.05251 -0.01638 D29 -3.10714 -0.00014 -0.01619 -0.03267 -0.04885 3.12720 Item Value Threshold Converged? Maximum Force 0.000460 0.000450 NO RMS Force 0.000088 0.000300 YES Maximum Displacement 0.183523 0.001800 NO RMS Displacement 0.058826 0.001200 NO Predicted change in Energy=-4.087913D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.073734 -0.089792 -2.146480 2 1 0 1.924439 -0.626043 -2.521478 3 1 0 0.999110 0.943398 -2.430928 4 6 0 -1.045594 0.019958 -0.814803 5 1 0 -1.938908 -0.454273 -1.212881 6 1 0 -1.063262 1.059696 -1.123885 7 6 0 0.174412 -0.664507 -1.377575 8 1 0 0.284847 -1.701641 -1.110983 9 6 0 0.904302 0.128531 2.221274 10 1 0 1.702654 0.697078 2.658625 11 1 0 0.848870 -0.907205 2.500807 12 6 0 -1.102536 -0.062029 0.733576 13 1 0 -2.041208 0.376324 1.062381 14 1 0 -1.102821 -1.102119 1.041980 15 6 0 0.043810 0.668779 1.385825 16 1 0 0.133421 1.709830 1.126794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073261 0.000000 3 H 1.074226 1.824165 0.000000 4 C 2.505385 3.485850 2.765034 0.000000 5 H 3.174974 4.082570 3.474057 1.086909 0.000000 6 H 2.633206 3.704233 2.444435 1.084850 1.751222 7 C 1.315405 2.091073 2.091659 1.507853 2.130128 8 H 2.071872 2.415506 3.041161 2.195837 2.551744 9 C 4.376487 4.909558 4.723979 3.609937 4.496323 10 H 4.909556 5.351010 5.143851 4.480632 5.438303 11 H 4.723982 5.143856 5.269660 3.929618 4.665655 12 C 3.609936 4.480632 3.929617 1.551593 2.154546 13 H 4.496322 5.438303 4.665653 2.154545 2.424289 14 H 3.991049 4.699913 4.545695 2.170247 2.490611 15 C 3.756774 4.525522 3.944061 2.539790 3.456254 16 H 3.851902 4.687637 3.740885 2.831173 3.801574 6 7 8 9 10 6 H 0.000000 7 C 2.137539 0.000000 8 H 3.072873 1.076529 0.000000 9 C 3.991048 3.756776 3.851907 0.000000 10 H 4.699912 4.525523 4.687641 1.073261 0.000000 11 H 4.545695 3.944065 3.740893 1.074226 1.824165 12 C 2.170247 2.539791 2.831176 2.505386 3.485850 13 H 2.490610 3.456254 3.801576 3.174974 4.082570 14 H 3.060389 2.770754 2.630646 2.633207 3.704233 15 C 2.770752 3.071008 3.451238 1.315404 2.091073 16 H 2.630642 3.451235 4.082733 2.071871 2.415506 11 12 13 14 15 11 H 0.000000 12 C 2.765034 0.000000 13 H 3.474056 1.086909 0.000000 14 H 2.444436 1.084850 1.751222 0.000000 15 C 2.091658 1.507853 2.130128 2.137539 0.000000 16 H 3.041160 2.195836 2.551744 3.072873 1.076529 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.179549 -0.989133 0.194871 2 1 0 2.659094 -1.814409 -0.295889 3 1 0 2.314812 -0.924048 1.258558 4 6 0 0.761547 1.075820 0.148012 5 1 0 1.185343 1.992643 -0.253489 6 1 0 0.922563 1.084803 1.220808 7 6 0 1.462265 -0.108428 -0.468568 8 1 0 1.346655 -0.208540 -1.534179 9 6 0 -2.179550 -0.989132 -0.194872 10 1 0 -2.659093 -1.814409 0.295888 11 1 0 -2.314816 -0.924044 -1.258558 12 6 0 -0.761546 1.075820 -0.148011 13 1 0 -1.185342 1.992642 0.253492 14 1 0 -0.922564 1.084806 -1.220807 15 6 0 -1.462264 -0.108429 0.468568 16 1 0 -1.346651 -0.208544 1.534178 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7236039 2.1929540 1.7865625 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 218.7600894608 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= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5opt_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999984 -0.000002 -0.005625 0.000001 Ang= -0.64 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=4722959. 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) = -231.691658350 A.U. after 10 cycles NFock= 10 Conv=0.57D-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 0.000241437 -0.000014244 -0.000060662 2 1 -0.000026661 -0.000041349 -0.000043434 3 1 0.000019398 0.000266492 -0.000091288 4 6 -0.000179340 0.000128480 0.000271745 5 1 -0.000014100 0.000098986 -0.000212608 6 1 0.000038813 0.000067486 0.000012232 7 6 -0.000183008 -0.000151886 0.000206158 8 1 0.000090226 -0.000185394 0.000180239 9 6 0.000235682 0.000023600 0.000078861 10 1 -0.000031487 0.000040239 0.000041253 11 1 0.000022889 -0.000266061 0.000093000 12 6 -0.000153109 -0.000134992 -0.000284311 13 1 -0.000026231 -0.000099792 0.000211122 14 1 0.000042232 -0.000065911 -0.000009214 15 6 -0.000173015 0.000144929 -0.000219770 16 1 0.000096274 0.000189417 -0.000173324 ------------------------------------------------------------------- Cartesian Forces: Max 0.000284311 RMS 0.000144996 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000585391 RMS 0.000162237 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 DE= -4.41D-05 DEPred=-4.09D-05 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 2.22D-01 DXNew= 5.0454D-01 6.6724D-01 Trust test= 1.08D+00 RLast= 2.22D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00143 0.00301 0.00662 0.01727 0.01871 Eigenvalues --- 0.03203 0.03203 0.03203 0.03343 0.04108 Eigenvalues --- 0.04293 0.05424 0.05549 0.09248 0.09349 Eigenvalues --- 0.12778 0.12907 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16094 0.21968 0.21971 Eigenvalues --- 0.22000 0.25020 0.30218 0.31565 0.31650 Eigenvalues --- 0.35192 0.35236 0.35411 0.35429 0.36318 Eigenvalues --- 0.36431 0.36614 0.36812 0.36813 0.39789 Eigenvalues --- 0.62990 0.66441 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.26119105D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.12326 -0.35533 0.23207 Iteration 1 RMS(Cart)= 0.00808196 RMS(Int)= 0.00001712 Iteration 2 RMS(Cart)= 0.00002885 RMS(Int)= 0.00000107 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000107 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02817 0.00001 -0.00001 0.00004 0.00004 2.02820 R2 2.02999 0.00028 0.00015 0.00037 0.00052 2.03051 R3 2.48575 0.00037 0.00015 0.00024 0.00039 2.48614 R4 2.05396 0.00005 0.00007 0.00003 0.00010 2.05406 R5 2.05007 0.00006 0.00003 0.00011 0.00015 2.05021 R6 2.84943 0.00010 -0.00005 0.00044 0.00040 2.84983 R7 2.93209 -0.00025 -0.00053 -0.00008 -0.00062 2.93147 R8 2.03435 0.00023 0.00011 0.00029 0.00040 2.03475 R9 2.02817 0.00001 -0.00001 0.00004 0.00004 2.02820 R10 2.02999 0.00028 0.00015 0.00037 0.00052 2.03051 R11 2.48575 0.00037 0.00015 0.00024 0.00039 2.48614 R12 2.05396 0.00005 0.00007 0.00003 0.00010 2.05406 R13 2.05007 0.00006 0.00003 0.00011 0.00015 2.05021 R14 2.84943 0.00010 -0.00005 0.00044 0.00040 2.84983 R15 2.03434 0.00023 0.00011 0.00029 0.00040 2.03475 A1 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A2 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A3 2.12646 0.00007 0.00012 0.00018 0.00029 2.12675 A4 1.87595 -0.00012 0.00015 -0.00056 -0.00041 1.87554 A5 1.90735 0.00009 0.00026 -0.00036 -0.00010 1.90726 A6 1.88838 0.00032 0.00022 0.00156 0.00178 1.89016 A7 1.91973 0.00019 0.00002 0.00002 0.00004 1.91977 A8 1.91173 0.00012 -0.00018 0.00060 0.00042 1.91215 A9 1.95861 -0.00059 -0.00045 -0.00121 -0.00166 1.95694 A10 2.18097 0.00001 -0.00009 0.00005 -0.00004 2.18093 A11 2.08926 0.00001 0.00008 -0.00012 -0.00004 2.08922 A12 2.01296 -0.00001 0.00000 0.00007 0.00008 2.01304 A13 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A14 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A15 2.12646 0.00007 0.00012 0.00018 0.00029 2.12675 A16 1.88838 0.00032 0.00022 0.00156 0.00178 1.89016 A17 1.91173 0.00012 -0.00018 0.00060 0.00042 1.91215 A18 1.95861 -0.00059 -0.00045 -0.00121 -0.00166 1.95694 A19 1.87595 -0.00012 0.00015 -0.00056 -0.00041 1.87554 A20 1.90735 0.00009 0.00026 -0.00036 -0.00010 1.90726 A21 1.91973 0.00019 0.00002 0.00002 0.00004 1.91977 A22 2.18097 0.00001 -0.00009 0.00005 -0.00004 2.18093 A23 2.08926 0.00001 0.00008 -0.00012 -0.00004 2.08922 A24 2.01296 -0.00001 0.00000 0.00007 0.00008 2.01304 D1 -3.13988 0.00003 -0.00040 0.00220 0.00181 -3.13807 D2 -0.00035 0.00007 0.00072 0.00125 0.00196 0.00162 D3 0.00563 -0.00002 0.00025 -0.00080 -0.00055 0.00508 D4 -3.13803 0.00003 0.00136 -0.00175 -0.00039 -3.13842 D5 2.03918 -0.00004 -0.00113 -0.01120 -0.01233 2.02685 D6 -1.10043 -0.00008 -0.00220 -0.01028 -0.01248 -1.11292 D7 -0.01638 -0.00006 -0.00148 -0.01032 -0.01180 -0.02817 D8 3.12720 -0.00010 -0.00255 -0.00940 -0.01195 3.11525 D9 -2.14928 0.00005 -0.00096 -0.01026 -0.01122 -2.16050 D10 0.99430 0.00001 -0.00203 -0.00934 -0.01137 0.98292 D11 -0.95600 -0.00007 -0.00142 0.00809 0.00667 -0.94933 D12 1.08401 0.00003 -0.00121 0.00863 0.00742 1.09143 D13 -3.06173 -0.00003 -0.00161 0.00825 0.00663 -3.05510 D14 1.08401 0.00003 -0.00121 0.00863 0.00742 1.09143 D15 3.12402 0.00014 -0.00100 0.00917 0.00817 3.13219 D16 -1.02172 0.00007 -0.00140 0.00879 0.00738 -1.01434 D17 -3.06173 -0.00003 -0.00161 0.00825 0.00663 -3.05510 D18 -1.02172 0.00007 -0.00140 0.00879 0.00738 -1.01434 D19 1.11572 0.00001 -0.00181 0.00841 0.00660 1.12232 D20 -3.13988 0.00003 -0.00040 0.00220 0.00181 -3.13807 D21 -0.00035 0.00007 0.00072 0.00125 0.00196 0.00162 D22 0.00563 -0.00002 0.00025 -0.00080 -0.00055 0.00508 D23 -3.13803 0.00003 0.00136 -0.00175 -0.00039 -3.13842 D24 -2.14928 0.00005 -0.00096 -0.01026 -0.01122 -2.16050 D25 0.99429 0.00001 -0.00203 -0.00934 -0.01137 0.98292 D26 2.03918 -0.00004 -0.00113 -0.01120 -0.01233 2.02684 D27 -1.10044 -0.00008 -0.00220 -0.01028 -0.01248 -1.11292 D28 -0.01638 -0.00006 -0.00148 -0.01032 -0.01180 -0.02818 D29 3.12720 -0.00010 -0.00255 -0.00940 -0.01195 3.11525 Item Value Threshold Converged? Maximum Force 0.000585 0.000450 NO RMS Force 0.000162 0.000300 YES Maximum Displacement 0.025110 0.001800 NO RMS Displacement 0.008091 0.001200 NO Predicted change in Energy=-5.288584D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070974 -0.091207 -2.154005 2 1 0 1.919795 -0.629245 -2.530764 3 1 0 0.994168 0.940505 -2.444216 4 6 0 -1.043471 0.023505 -0.814366 5 1 0 -1.937826 -0.445677 -1.216217 6 1 0 -1.057155 1.064686 -1.119032 7 6 0 0.175140 -0.662851 -1.378418 8 1 0 0.287804 -1.698629 -1.106674 9 6 0 0.900929 0.129826 2.228568 10 1 0 1.697201 0.700083 2.667531 11 1 0 0.842830 -0.904527 2.513681 12 6 0 -1.100249 -0.065490 0.733305 13 1 0 -2.040045 0.367771 1.065803 14 1 0 -1.096173 -1.106859 1.037608 15 6 0 0.044538 0.667152 1.386722 16 1 0 0.136811 1.706942 1.122724 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073280 0.000000 3 H 1.074501 1.824388 0.000000 4 C 2.505727 3.486123 2.765731 0.000000 5 H 3.171431 4.079580 3.467863 1.086962 0.000000 6 H 2.633665 3.704675 2.445292 1.084927 1.751064 7 C 1.315610 2.091136 2.092243 1.508063 2.130282 8 H 2.072212 2.415577 3.041874 2.196243 2.556426 9 C 4.391437 4.926004 4.743501 3.612678 4.500697 10 H 4.926003 5.370189 5.165463 4.482482 5.441478 11 H 4.743504 5.165468 5.292238 3.936403 4.674904 12 C 3.612676 4.482480 3.936400 1.551267 2.155624 13 H 4.500696 5.441476 4.674901 2.155624 2.424822 14 H 3.989295 4.696537 4.548003 2.170325 2.495049 15 C 3.763699 4.532541 3.956337 2.538273 3.455929 16 H 3.852656 4.688793 3.747739 2.824773 3.795858 6 7 8 9 10 6 H 0.000000 7 C 2.137807 0.000000 8 H 3.073268 1.076742 0.000000 9 C 3.989296 3.763702 3.852663 0.000000 10 H 4.696538 4.532544 4.688799 1.073280 0.000000 11 H 4.548004 3.956343 3.747749 1.074501 1.824388 12 C 2.170325 2.538273 2.824775 2.505727 3.486123 13 H 2.495049 3.455929 3.795859 3.171430 4.079579 14 H 3.060757 2.765966 2.619834 2.633665 3.704676 15 C 2.765965 3.071150 3.445740 1.315610 2.091136 16 H 2.619832 3.445737 4.073197 2.072212 2.415576 11 12 13 14 15 11 H 0.000000 12 C 2.765732 0.000000 13 H 3.467861 1.086962 0.000000 14 H 2.445293 1.084927 1.751064 0.000000 15 C 2.092243 1.508063 2.130282 2.137807 0.000000 16 H 3.041874 2.196243 2.556427 3.073268 1.076742 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.187286 -0.986094 0.192233 2 1 0 2.668221 -1.809385 -0.300536 3 1 0 2.329497 -0.918582 1.255140 4 6 0 0.760868 1.073583 0.150625 5 1 0 1.187236 1.991491 -0.245790 6 1 0 0.918615 1.078391 1.224012 7 6 0 1.462401 -0.109186 -0.468376 8 1 0 1.340464 -0.211745 -1.533263 9 6 0 -2.187288 -0.986092 -0.192234 10 1 0 -2.668223 -1.809384 0.300534 11 1 0 -2.329503 -0.918576 -1.255140 12 6 0 -0.760867 1.073583 -0.150624 13 1 0 -1.187235 1.991490 0.245792 14 1 0 -0.918615 1.078393 -1.224011 15 6 0 -1.462400 -0.109187 0.468375 16 1 0 -1.340460 -0.211750 1.533262 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7474841 2.1837373 1.7824951 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 218.7024315686 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5opt_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000406 0.000000 Ang= -0.05 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=4722959. 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) = -231.691665537 A.U. after 9 cycles NFock= 9 Conv=0.58D-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 0.000008031 -0.000047847 -0.000109893 2 1 0.000012780 -0.000001872 0.000021439 3 1 0.000040656 0.000081725 0.000029411 4 6 -0.000154397 -0.000043228 0.000200740 5 1 0.000003811 0.000029083 -0.000087651 6 1 0.000024303 0.000011701 0.000035862 7 6 0.000030327 0.000004181 0.000036894 8 1 0.000026433 -0.000037982 0.000088504 9 6 -0.000002111 0.000047966 0.000110193 10 1 0.000014282 0.000002401 -0.000020426 11 1 0.000045940 -0.000080131 -0.000026124 12 6 -0.000140350 0.000037460 -0.000211899 13 1 -0.000001682 -0.000029039 0.000087749 14 1 0.000027387 -0.000010691 -0.000033913 15 6 0.000033053 -0.000002931 -0.000034543 16 1 0.000031538 0.000039203 -0.000086343 ------------------------------------------------------------------- Cartesian Forces: Max 0.000211899 RMS 0.000068651 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000280424 RMS 0.000075910 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -7.19D-06 DEPred=-5.29D-06 R= 1.36D+00 TightC=F SS= 1.41D+00 RLast= 4.67D-02 DXNew= 8.4853D-01 1.4014D-01 Trust test= 1.36D+00 RLast= 4.67D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00136 0.00313 0.00662 0.01727 0.01860 Eigenvalues --- 0.03203 0.03203 0.03248 0.03504 0.04117 Eigenvalues --- 0.04343 0.05422 0.05523 0.09155 0.09237 Eigenvalues --- 0.12651 0.12769 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16026 0.16079 0.21146 0.21965 Eigenvalues --- 0.22000 0.22599 0.28760 0.31565 0.31614 Eigenvalues --- 0.35192 0.35237 0.35411 0.35436 0.36318 Eigenvalues --- 0.36412 0.36614 0.36810 0.36812 0.37629 Eigenvalues --- 0.62990 0.64713 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-9.41055801D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.14734 -0.00371 -0.48861 0.34498 Iteration 1 RMS(Cart)= 0.00243054 RMS(Int)= 0.00000270 Iteration 2 RMS(Cart)= 0.00000355 RMS(Int)= 0.00000136 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000136 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R2 2.03051 0.00007 0.00031 -0.00014 0.00018 2.03069 R3 2.48614 0.00009 0.00028 -0.00017 0.00011 2.48625 R4 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R5 2.05021 0.00000 0.00007 -0.00006 0.00001 2.05022 R6 2.84983 0.00007 0.00000 0.00039 0.00038 2.85021 R7 2.93147 -0.00022 -0.00078 0.00017 -0.00061 2.93086 R8 2.03475 0.00006 0.00025 -0.00009 0.00016 2.03491 R9 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R10 2.03051 0.00007 0.00031 -0.00014 0.00018 2.03069 R11 2.48614 0.00009 0.00028 -0.00017 0.00011 2.48625 R12 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R13 2.05021 0.00000 0.00007 -0.00006 0.00001 2.05022 R14 2.84983 0.00007 -0.00001 0.00039 0.00038 2.85021 R15 2.03475 0.00006 0.00025 -0.00009 0.00016 2.03491 A1 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A2 2.12662 -0.00002 -0.00016 0.00005 -0.00011 2.12652 A3 2.12675 0.00002 0.00022 -0.00012 0.00010 2.12686 A4 1.87554 -0.00005 0.00017 -0.00022 -0.00005 1.87549 A5 1.90726 0.00006 0.00037 -0.00004 0.00033 1.90758 A6 1.89016 0.00016 0.00071 0.00100 0.00171 1.89187 A7 1.91977 0.00008 0.00008 -0.00034 -0.00026 1.91951 A8 1.91215 0.00003 -0.00020 -0.00001 -0.00021 1.91194 A9 1.95694 -0.00028 -0.00107 -0.00036 -0.00143 1.95552 A10 2.18093 0.00005 -0.00009 0.00041 0.00032 2.18124 A11 2.08922 0.00000 0.00011 -0.00016 -0.00005 2.08917 A12 2.01304 -0.00005 -0.00003 -0.00025 -0.00027 2.01277 A13 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A14 2.12662 -0.00002 -0.00016 0.00005 -0.00011 2.12652 A15 2.12675 0.00002 0.00022 -0.00012 0.00010 2.12686 A16 1.89016 0.00016 0.00071 0.00100 0.00171 1.89187 A17 1.91215 0.00003 -0.00020 -0.00001 -0.00021 1.91194 A18 1.95694 -0.00028 -0.00107 -0.00036 -0.00143 1.95552 A19 1.87554 -0.00005 0.00017 -0.00022 -0.00005 1.87549 A20 1.90726 0.00006 0.00037 -0.00004 0.00033 1.90758 A21 1.91977 0.00008 0.00008 -0.00034 -0.00026 1.91951 A22 2.18093 0.00005 -0.00009 0.00041 0.00032 2.18124 A23 2.08922 0.00000 0.00011 -0.00016 -0.00005 2.08917 A24 2.01304 -0.00005 -0.00003 -0.00025 -0.00027 2.01277 D1 -3.13807 -0.00004 -0.00049 -0.00051 -0.00100 -3.13907 D2 0.00162 0.00000 0.00135 -0.00117 0.00017 0.00179 D3 0.00508 0.00004 0.00006 0.00068 0.00074 0.00582 D4 -3.13842 0.00007 0.00189 0.00001 0.00190 -3.13651 D5 2.02685 0.00000 -0.00139 -0.00166 -0.00305 2.02380 D6 -1.11292 -0.00003 -0.00315 -0.00103 -0.00417 -1.11709 D7 -0.02817 -0.00003 -0.00186 -0.00117 -0.00303 -0.03120 D8 3.11525 -0.00006 -0.00362 -0.00053 -0.00415 3.11110 D9 -2.16050 0.00006 -0.00093 -0.00067 -0.00160 -2.16210 D10 0.98292 0.00003 -0.00269 -0.00003 -0.00272 0.98020 D11 -0.94933 -0.00004 0.00055 -0.00089 -0.00034 -0.94968 D12 1.09143 0.00002 0.00104 -0.00059 0.00045 1.09188 D13 -3.05510 -0.00004 0.00028 -0.00128 -0.00100 -3.05610 D14 1.09143 0.00002 0.00104 -0.00059 0.00045 1.09188 D15 3.13219 0.00007 0.00153 -0.00029 0.00125 3.13343 D16 -1.01434 0.00001 0.00077 -0.00098 -0.00020 -1.01454 D17 -3.05510 -0.00004 0.00028 -0.00128 -0.00100 -3.05610 D18 -1.01434 0.00001 0.00077 -0.00098 -0.00020 -1.01454 D19 1.12232 -0.00005 0.00001 -0.00167 -0.00166 1.12066 D20 -3.13807 -0.00004 -0.00049 -0.00051 -0.00100 -3.13907 D21 0.00162 0.00000 0.00135 -0.00117 0.00017 0.00179 D22 0.00508 0.00004 0.00006 0.00068 0.00074 0.00582 D23 -3.13842 0.00007 0.00189 0.00001 0.00191 -3.13651 D24 -2.16050 0.00006 -0.00093 -0.00067 -0.00160 -2.16210 D25 0.98292 0.00003 -0.00269 -0.00003 -0.00272 0.98020 D26 2.02684 0.00000 -0.00139 -0.00166 -0.00305 2.02379 D27 -1.11292 -0.00003 -0.00315 -0.00103 -0.00417 -1.11709 D28 -0.02818 -0.00003 -0.00186 -0.00117 -0.00303 -0.03121 D29 3.11525 -0.00006 -0.00362 -0.00053 -0.00415 3.11109 Item Value Threshold Converged? Maximum Force 0.000280 0.000450 YES RMS Force 0.000076 0.000300 YES Maximum Displacement 0.008613 0.001800 NO RMS Displacement 0.002432 0.001200 NO Predicted change in Energy=-1.490994D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070914 -0.090592 -2.152694 2 1 0 1.921004 -0.628223 -2.527199 3 1 0 0.993610 0.940785 -2.444306 4 6 0 -1.044815 0.023832 -0.814235 5 1 0 -1.938514 -0.444960 -1.218031 6 1 0 -1.057893 1.065237 -1.118173 7 6 0 0.175181 -0.661873 -1.376623 8 1 0 0.289429 -1.696836 -1.102116 9 6 0 0.900992 0.129211 2.227256 10 1 0 1.698714 0.699114 2.664069 11 1 0 0.842279 -0.904829 2.513727 12 6 0 -1.101565 -0.065869 0.733073 13 1 0 -2.040839 0.367025 1.067561 14 1 0 -1.096822 -1.107437 1.036696 15 6 0 0.044752 0.666179 1.384936 16 1 0 0.138844 1.705222 1.118306 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073291 0.000000 3 H 1.074594 1.824477 0.000000 4 C 2.506167 3.486474 2.766426 0.000000 5 H 3.171092 4.079630 3.467188 1.086975 0.000000 6 H 2.634007 3.704995 2.445973 1.084931 1.751045 7 C 1.315669 2.091137 2.092436 1.508264 2.130706 8 H 2.072306 2.415539 3.042103 2.196311 2.558195 9 C 4.388753 4.921278 4.742439 3.612193 4.501386 10 H 4.921277 5.362882 5.162467 4.481244 5.441418 11 H 4.742441 5.162470 5.292569 3.936860 4.676570 12 C 3.612192 4.481243 3.936858 1.550945 2.156618 13 H 4.501385 5.441417 4.676569 2.156618 2.427699 14 H 3.988140 4.694493 4.547802 2.169889 2.496220 15 C 3.760391 4.527759 3.954597 2.536951 3.455924 16 H 3.846186 4.680894 3.742619 2.821850 3.794360 6 7 8 9 10 6 H 0.000000 7 C 2.137797 0.000000 8 H 3.073204 1.076827 0.000000 9 C 3.988141 3.760393 3.846190 0.000000 10 H 4.694494 4.527761 4.680898 1.073291 0.000000 11 H 4.547803 3.954601 3.742625 1.074594 1.824477 12 C 2.169889 2.536951 2.821851 2.506168 3.486474 13 H 2.496220 3.455924 3.794361 3.171091 4.079629 14 H 3.060309 2.764168 2.616028 2.634007 3.704995 15 C 2.764169 3.067074 3.439352 1.315669 2.091137 16 H 2.616027 3.439350 4.065335 2.072306 2.415539 11 12 13 14 15 11 H 0.000000 12 C 2.766426 0.000000 13 H 3.467186 1.086975 0.000000 14 H 2.445973 1.084931 1.751045 0.000000 15 C 2.092436 1.508264 2.130706 2.137797 0.000000 16 H 3.042103 2.196311 2.558196 3.073204 1.076827 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186003 -0.986357 0.191502 2 1 0 2.664442 -1.811008 -0.301448 3 1 0 2.330192 -0.918288 1.254201 4 6 0 0.760720 1.074654 0.150545 5 1 0 1.188774 1.991971 -0.245450 6 1 0 0.918309 1.078824 1.223962 7 6 0 1.460243 -0.109575 -0.468430 8 1 0 1.334959 -0.213838 -1.532850 9 6 0 -2.186005 -0.986355 -0.191503 10 1 0 -2.664443 -1.811007 0.301446 11 1 0 -2.330196 -0.918284 -1.254201 12 6 0 -0.760719 1.074654 -0.150545 13 1 0 -1.188774 1.991970 0.245452 14 1 0 -0.918308 1.078825 -1.223961 15 6 0 -1.460242 -0.109575 0.468430 16 1 0 -1.334956 -0.213841 1.532849 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7425918 2.1871575 1.7841362 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 218.7381774998 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5opt_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000206 0.000000 Ang= 0.02 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691666988 A.U. after 8 cycles NFock= 8 Conv=0.67D-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 -0.000001776 0.000011827 0.000024295 2 1 -0.000010354 -0.000002222 -0.000003491 3 1 -0.000001633 -0.000004763 -0.000007804 4 6 -0.000023618 0.000024576 0.000043787 5 1 0.000013316 -0.000006424 0.000018159 6 1 -0.000002372 0.000011988 -0.000000670 7 6 0.000032549 -0.000014612 -0.000020218 8 1 -0.000008813 -0.000000409 0.000007318 9 6 0.000000546 -0.000011870 -0.000024341 10 1 -0.000010671 0.000001806 0.000002696 11 1 -0.000002402 0.000004693 0.000007653 12 6 -0.000019274 -0.000025408 -0.000045401 13 1 0.000014383 0.000006970 -0.000017114 14 1 -0.000001943 -0.000012071 0.000000514 15 6 0.000030319 0.000015852 0.000022572 16 1 -0.000008257 0.000000066 -0.000007955 ------------------------------------------------------------------- Cartesian Forces: Max 0.000045401 RMS 0.000016499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000060177 RMS 0.000010543 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 DE= -1.45D-06 DEPred=-1.49D-06 R= 9.73D-01 TightC=F SS= 1.41D+00 RLast= 1.25D-02 DXNew= 8.4853D-01 3.7362D-02 Trust test= 9.73D-01 RLast= 1.25D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00140 0.00312 0.00662 0.01727 0.01851 Eigenvalues --- 0.03203 0.03203 0.03240 0.03528 0.04125 Eigenvalues --- 0.04672 0.05421 0.05457 0.09186 0.09227 Eigenvalues --- 0.12621 0.12760 0.15958 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16049 0.19934 0.21963 Eigenvalues --- 0.22000 0.22435 0.27966 0.31565 0.31611 Eigenvalues --- 0.35192 0.35281 0.35411 0.35451 0.36318 Eigenvalues --- 0.36397 0.36614 0.36812 0.36817 0.37433 Eigenvalues --- 0.62990 0.64779 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.82518752D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88922 0.14124 0.00287 -0.07685 0.04351 Iteration 1 RMS(Cart)= 0.00099247 RMS(Int)= 0.00000045 Iteration 2 RMS(Cart)= 0.00000057 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R2 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00002 2.48624 R4 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R5 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R6 2.85021 0.00001 -0.00004 0.00009 0.00005 2.85025 R7 2.93086 -0.00006 -0.00008 -0.00015 -0.00023 2.93063 R8 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R9 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R10 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R11 2.48625 -0.00001 0.00003 -0.00004 -0.00002 2.48624 R12 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 R13 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R14 2.85021 0.00001 -0.00004 0.00009 0.00005 2.85025 R15 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 A1 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A2 2.12652 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A3 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A4 1.87549 0.00000 0.00002 0.00005 0.00007 1.87556 A5 1.90758 0.00000 0.00001 -0.00005 -0.00004 1.90754 A6 1.89187 -0.00001 -0.00012 -0.00001 -0.00013 1.89174 A7 1.91951 0.00000 0.00002 0.00005 0.00007 1.91958 A8 1.91194 0.00000 0.00000 0.00007 0.00007 1.91201 A9 1.95552 -0.00001 0.00006 -0.00010 -0.00004 1.95548 A10 2.18124 0.00000 -0.00007 0.00005 -0.00002 2.18123 A11 2.08917 0.00001 0.00002 0.00005 0.00007 2.08924 A12 2.01277 -0.00001 0.00004 -0.00010 -0.00005 2.01272 A13 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A14 2.12652 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A15 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A16 1.89187 -0.00001 -0.00012 -0.00001 -0.00013 1.89174 A17 1.91194 0.00000 0.00000 0.00007 0.00007 1.91201 A18 1.95552 -0.00001 0.00006 -0.00010 -0.00004 1.95548 A19 1.87549 0.00000 0.00002 0.00005 0.00007 1.87556 A20 1.90758 0.00000 0.00001 -0.00005 -0.00004 1.90754 A21 1.91951 0.00000 0.00002 0.00005 0.00007 1.91958 A22 2.18124 0.00000 -0.00007 0.00005 -0.00002 2.18123 A23 2.08917 0.00001 0.00002 0.00005 0.00007 2.08924 A24 2.01277 -0.00001 0.00004 -0.00010 -0.00005 2.01272 D1 -3.13907 0.00001 0.00013 0.00015 0.00028 -3.13879 D2 0.00179 0.00001 0.00018 0.00003 0.00021 0.00199 D3 0.00582 -0.00001 0.00001 -0.00012 -0.00012 0.00570 D4 -3.13651 -0.00001 0.00005 -0.00024 -0.00019 -3.13670 D5 2.02380 0.00001 -0.00079 0.00001 -0.00078 2.02302 D6 -1.11709 0.00001 -0.00084 0.00013 -0.00071 -1.11780 D7 -0.03120 0.00000 -0.00084 -0.00005 -0.00088 -0.03209 D8 3.11110 0.00000 -0.00088 0.00007 -0.00081 3.11028 D9 -2.16210 -0.00001 -0.00090 -0.00010 -0.00100 -2.16309 D10 0.98020 -0.00001 -0.00094 0.00002 -0.00092 0.97928 D11 -0.94968 -0.00001 -0.00046 -0.00056 -0.00101 -0.95069 D12 1.09188 -0.00001 -0.00050 -0.00046 -0.00097 1.09091 D13 -3.05610 0.00000 -0.00043 -0.00042 -0.00085 -3.05695 D14 1.09188 -0.00001 -0.00050 -0.00046 -0.00097 1.09091 D15 3.13343 0.00000 -0.00055 -0.00037 -0.00092 3.13251 D16 -1.01454 0.00000 -0.00047 -0.00033 -0.00081 -1.01535 D17 -3.05610 0.00000 -0.00043 -0.00042 -0.00085 -3.05695 D18 -1.01454 0.00000 -0.00047 -0.00033 -0.00081 -1.01535 D19 1.12066 0.00001 -0.00040 -0.00029 -0.00069 1.11997 D20 -3.13907 0.00001 0.00013 0.00015 0.00028 -3.13879 D21 0.00179 0.00001 0.00018 0.00003 0.00021 0.00199 D22 0.00582 -0.00001 0.00001 -0.00012 -0.00012 0.00570 D23 -3.13651 -0.00001 0.00005 -0.00024 -0.00019 -3.13670 D24 -2.16210 -0.00001 -0.00090 -0.00010 -0.00099 -2.16310 D25 0.98020 -0.00001 -0.00094 0.00002 -0.00092 0.97928 D26 2.02379 0.00001 -0.00079 0.00001 -0.00078 2.02301 D27 -1.11709 0.00001 -0.00084 0.00013 -0.00071 -1.11780 D28 -0.03121 0.00000 -0.00084 -0.00004 -0.00088 -0.03209 D29 3.11109 0.00000 -0.00088 0.00007 -0.00081 3.11028 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000011 0.000300 YES Maximum Displacement 0.003095 0.001800 NO RMS Displacement 0.000992 0.001200 YES Predicted change in Energy=-4.142453D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070602 -0.090257 -2.153374 2 1 0 1.920779 -0.627690 -2.527946 3 1 0 0.992411 0.940780 -2.445944 4 6 0 -1.044677 0.023811 -0.814170 5 1 0 -1.938156 -0.445470 -1.217836 6 1 0 -1.058220 1.065192 -1.118228 7 6 0 0.175604 -0.661521 -1.376460 8 1 0 0.290615 -1.696182 -1.101131 9 6 0 0.900643 0.128863 2.227911 10 1 0 1.698454 0.698571 2.664797 11 1 0 0.840961 -0.904874 2.515269 12 6 0 -1.101424 -0.065842 0.733019 13 1 0 -2.040488 0.367549 1.067393 14 1 0 -1.097154 -1.107405 1.036727 15 6 0 0.045198 0.665844 1.384807 16 1 0 0.140125 1.704617 1.117415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073283 0.000000 3 H 1.074592 1.824469 0.000000 4 C 2.506170 3.486461 2.766451 0.000000 5 H 3.170810 4.079335 3.466722 1.086957 0.000000 6 H 2.634099 3.705076 2.446098 1.084947 1.751088 7 C 1.315660 2.091100 2.092448 1.508289 2.130685 8 H 2.072340 2.415556 3.042139 2.196299 2.558382 9 C 4.390053 4.922522 4.744739 3.612418 4.501313 10 H 4.922522 5.364044 5.164962 4.481437 5.441379 11 H 4.744741 5.164964 5.295565 3.937416 4.676603 12 C 3.612417 4.481436 3.937415 1.550822 2.156402 13 H 4.501312 5.441378 4.676602 2.156402 2.427703 14 H 3.988797 4.695204 4.548664 2.169844 2.495695 15 C 3.760568 4.527766 3.955686 2.536835 3.455787 16 H 3.845182 4.679640 3.742641 2.821326 3.794143 6 7 8 9 10 6 H 0.000000 7 C 2.137883 0.000000 8 H 3.073246 1.076828 0.000000 9 C 3.988798 3.760569 3.845185 0.000000 10 H 4.695204 4.527767 4.679644 1.073283 0.000000 11 H 4.548665 3.955689 3.742646 1.074592 1.824469 12 C 2.169844 2.536835 2.821327 2.506170 3.486461 13 H 2.495695 3.455787 3.794143 3.170809 4.079334 14 H 3.060315 2.764452 2.615912 2.634099 3.705076 15 C 2.764452 3.066512 3.437919 1.315660 2.091100 16 H 2.615912 3.437917 4.063253 2.072340 2.415556 11 12 13 14 15 11 H 0.000000 12 C 2.766451 0.000000 13 H 3.466721 1.086957 0.000000 14 H 2.446098 1.084947 1.751088 0.000000 15 C 2.092448 1.508289 2.130685 2.137883 0.000000 16 H 3.042139 2.196299 2.558383 3.073245 1.076828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186672 -0.985973 0.191322 2 1 0 2.665015 -1.810713 -0.301557 3 1 0 2.332115 -0.916974 1.253788 4 6 0 0.760705 1.074567 0.150302 5 1 0 1.188597 1.991669 -0.246320 6 1 0 0.918699 1.079208 1.223673 7 6 0 1.459920 -0.109957 -0.468518 8 1 0 1.333514 -0.215020 -1.532727 9 6 0 -2.186673 -0.985972 -0.191322 10 1 0 -2.665016 -1.810712 0.301556 11 1 0 -2.332118 -0.916971 -1.253788 12 6 0 -0.760704 1.074567 -0.150301 13 1 0 -1.188596 1.991669 0.246321 14 1 0 -0.918698 1.079208 -1.223673 15 6 0 -1.459919 -0.109957 0.468518 16 1 0 -1.333511 -0.215022 1.532726 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446928 2.1865962 1.7839047 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 218.7382099345 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= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\aac211\3rdyearlab\physical\chair and boat\chair ICR5opt_alix.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 -0.000097 0.000000 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722959. 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) = -231.691667021 A.U. after 8 cycles NFock= 8 Conv=0.57D-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 -0.000006594 -0.000001702 -0.000005409 2 1 0.000002987 0.000000838 0.000002703 3 1 0.000001695 -0.000000704 0.000002737 4 6 -0.000005838 0.000000078 0.000009504 5 1 0.000001258 -0.000001639 -0.000003777 6 1 0.000001501 -0.000002863 -0.000000480 7 6 0.000008258 -0.000000792 -0.000014495 8 1 -0.000002941 0.000002002 0.000003070 9 6 -0.000007041 0.000001433 0.000004888 10 1 0.000003216 -0.000000718 -0.000002471 11 1 0.000001867 0.000000775 -0.000002601 12 6 -0.000005094 -0.000000297 -0.000009915 13 1 0.000000906 0.000001683 0.000003851 14 1 0.000001343 0.000002918 0.000000591 15 6 0.000007099 0.000001097 0.000015079 16 1 -0.000002623 -0.000002111 -0.000003274 ------------------------------------------------------------------- Cartesian Forces: Max 0.000015079 RMS 0.000004822 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010125 RMS 0.000003246 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -3.29D-08 DEPred=-4.14D-08 R= 7.95D-01 Trust test= 7.95D-01 RLast= 4.03D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00142 0.00315 0.00662 0.01727 0.01843 Eigenvalues --- 0.03203 0.03203 0.03269 0.03676 0.04125 Eigenvalues --- 0.04990 0.05421 0.05442 0.09226 0.09394 Eigenvalues --- 0.12655 0.12760 0.15489 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16085 0.20455 0.21963 Eigenvalues --- 0.22000 0.22751 0.28573 0.31565 0.32072 Eigenvalues --- 0.35192 0.35295 0.35411 0.35732 0.36318 Eigenvalues --- 0.36412 0.36614 0.36812 0.36871 0.37580 Eigenvalues --- 0.62990 0.64723 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.62892421D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.85569 0.14698 -0.00435 0.00576 -0.00408 Iteration 1 RMS(Cart)= 0.00008651 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R2 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R3 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R4 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R5 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R6 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85027 R7 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R8 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R9 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R10 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R11 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R12 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 R13 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R14 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85027 R15 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 A1 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A2 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A3 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A4 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A5 1.90754 -0.00001 0.00001 -0.00005 -0.00004 1.90751 A6 1.89174 0.00000 0.00001 0.00000 0.00001 1.89175 A7 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A8 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A9 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A10 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A11 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A12 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A13 2.02981 0.00000 0.00000 0.00000 0.00000 2.02981 A14 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A15 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A16 1.89174 0.00000 0.00001 0.00000 0.00001 1.89175 A17 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A18 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A19 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A20 1.90754 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A21 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A22 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A23 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A24 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 D1 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D2 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D3 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D4 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D5 2.02302 0.00000 -0.00009 0.00002 -0.00008 2.02294 D6 -1.11780 0.00000 -0.00009 -0.00005 -0.00014 -1.11794 D7 -0.03209 0.00000 -0.00008 0.00003 -0.00004 -0.03213 D8 3.11028 0.00000 -0.00007 -0.00003 -0.00010 3.11018 D9 -2.16309 0.00000 -0.00006 -0.00001 -0.00007 -2.16316 D10 0.97928 0.00000 -0.00006 -0.00007 -0.00013 0.97915 D11 -0.95069 0.00000 -0.00004 0.00001 -0.00003 -0.95071 D12 1.09091 0.00000 -0.00005 0.00003 -0.00002 1.09089 D13 -3.05695 0.00000 -0.00007 0.00006 -0.00001 -3.05696 D14 1.09091 0.00000 -0.00005 0.00003 -0.00002 1.09089 D15 3.13251 0.00000 -0.00006 0.00005 -0.00001 3.13250 D16 -1.01535 0.00000 -0.00008 0.00008 0.00000 -1.01535 D17 -3.05695 0.00000 -0.00007 0.00006 -0.00001 -3.05696 D18 -1.01535 0.00000 -0.00008 0.00008 0.00000 -1.01535 D19 1.11997 0.00000 -0.00009 0.00011 0.00001 1.11999 D20 -3.13879 0.00000 -0.00003 -0.00007 -0.00010 -3.13889 D21 0.00199 0.00000 -0.00003 -0.00001 -0.00004 0.00196 D22 0.00570 0.00000 0.00004 -0.00002 0.00002 0.00572 D23 -3.13670 0.00000 0.00004 0.00004 0.00008 -3.13662 D24 -2.16310 0.00000 -0.00006 0.00000 -0.00007 -2.16316 D25 0.97928 0.00000 -0.00006 -0.00007 -0.00013 0.97915 D26 2.02301 0.00000 -0.00009 0.00002 -0.00007 2.02294 D27 -1.11780 0.00000 -0.00009 -0.00004 -0.00013 -1.11794 D28 -0.03209 0.00000 -0.00008 0.00003 -0.00004 -0.03213 D29 3.11028 0.00000 -0.00007 -0.00003 -0.00010 3.11018 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000291 0.001800 YES RMS Displacement 0.000087 0.001200 YES Predicted change in Energy=-2.429908D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0733 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0746 -DE/DX = 0.0 ! ! R3 R(1,7) 1.3157 -DE/DX = 0.0 ! ! R4 R(4,5) 1.087 -DE/DX = 0.0 ! ! R5 R(4,6) 1.0849 -DE/DX = 0.0 ! ! R6 R(4,7) 1.5083 -DE/DX = 0.0 ! ! R7 R(4,12) 1.5508 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0733 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0746 -DE/DX = 0.0 ! ! R11 R(9,15) 1.3157 -DE/DX = 0.0 ! ! R12 R(12,13) 1.087 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0849 -DE/DX = 0.0 ! ! R14 R(12,15) 1.5083 -DE/DX = 0.0 ! ! R15 R(15,16) 1.0768 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.2994 -DE/DX = 0.0 ! ! A2 A(2,1,7) 121.8382 -DE/DX = 0.0 ! ! A3 A(3,1,7) 121.8623 -DE/DX = 0.0 ! ! A4 A(5,4,6) 107.4614 -DE/DX = 0.0 ! ! A5 A(5,4,7) 109.2942 -DE/DX = 0.0 ! ! A6 A(5,4,12) 108.3889 -DE/DX = 0.0 ! ! A7 A(6,4,7) 109.9837 -DE/DX = 0.0 ! ! A8 A(6,4,12) 109.5499 -DE/DX = 0.0 ! ! A9 A(7,4,12) 112.0406 -DE/DX = 0.0 ! ! A10 A(1,7,4) 124.9751 -DE/DX = 0.0 ! ! A11 A(1,7,8) 119.7047 -DE/DX = 0.0 ! ! A12 A(4,7,8) 115.3202 -DE/DX = 0.0 ! ! A13 A(10,9,11) 116.2994 -DE/DX = 0.0 ! ! A14 A(10,9,15) 121.8382 -DE/DX = 0.0 ! ! A15 A(11,9,15) 121.8623 -DE/DX = 0.0 ! ! A16 A(4,12,13) 108.3889 -DE/DX = 0.0 ! ! A17 A(4,12,14) 109.5499 -DE/DX = 0.0 ! ! A18 A(4,12,15) 112.0406 -DE/DX = 0.0 ! ! A19 A(13,12,14) 107.4614 -DE/DX = 0.0 ! ! A20 A(13,12,15) 109.2942 -DE/DX = 0.0 ! ! A21 A(14,12,15) 109.9837 -DE/DX = 0.0 ! ! A22 A(9,15,12) 124.9751 -DE/DX = 0.0 ! ! A23 A(9,15,16) 119.7047 -DE/DX = 0.0 ! ! A24 A(12,15,16) 115.3202 -DE/DX = 0.0 ! ! D1 D(2,1,7,4) -179.8394 -DE/DX = 0.0 ! ! D2 D(2,1,7,8) 0.1142 -DE/DX = 0.0 ! ! D3 D(3,1,7,4) 0.3265 -DE/DX = 0.0 ! ! D4 D(3,1,7,8) -179.7199 -DE/DX = 0.0 ! ! D5 D(5,4,7,1) 115.9102 -DE/DX = 0.0 ! ! D6 D(5,4,7,8) -64.0452 -DE/DX = 0.0 ! ! D7 D(6,4,7,1) -1.8385 -DE/DX = 0.0 ! ! D8 D(6,4,7,8) 178.2061 -DE/DX = 0.0 ! ! D9 D(12,4,7,1) -123.9361 -DE/DX = 0.0 ! ! D10 D(12,4,7,8) 56.1085 -DE/DX = 0.0 ! ! D11 D(5,4,12,13) -54.4705 -DE/DX = 0.0 ! ! D12 D(5,4,12,14) 62.5047 -DE/DX = 0.0 ! ! D13 D(5,4,12,15) -175.1504 -DE/DX = 0.0 ! ! D14 D(6,4,12,13) 62.5047 -DE/DX = 0.0 ! ! D15 D(6,4,12,14) 179.4798 -DE/DX = 0.0 ! ! D16 D(6,4,12,15) -58.1752 -DE/DX = 0.0 ! ! D17 D(7,4,12,13) -175.1504 -DE/DX = 0.0 ! ! D18 D(7,4,12,14) -58.1752 -DE/DX = 0.0 ! ! D19 D(7,4,12,15) 64.1697 -DE/DX = 0.0 ! ! D20 D(10,9,15,12) -179.8394 -DE/DX = 0.0 ! ! D21 D(10,9,15,16) 0.1142 -DE/DX = 0.0 ! ! D22 D(11,9,15,12) 0.3265 -DE/DX = 0.0 ! ! D23 D(11,9,15,16) -179.7199 -DE/DX = 0.0 ! ! D24 D(4,12,15,9) -123.9362 -DE/DX = 0.0 ! ! D25 D(4,12,15,16) 56.1084 -DE/DX = 0.0 ! ! D26 D(13,12,15,9) 115.9101 -DE/DX = 0.0 ! ! D27 D(13,12,15,16) -64.0453 -DE/DX = 0.0 ! ! D28 D(14,12,15,9) -1.8386 -DE/DX = 0.0 ! ! D29 D(14,12,15,16) 178.206 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.070602 -0.090257 -2.153374 2 1 0 1.920779 -0.627690 -2.527946 3 1 0 0.992411 0.940780 -2.445944 4 6 0 -1.044677 0.023811 -0.814170 5 1 0 -1.938156 -0.445470 -1.217836 6 1 0 -1.058220 1.065192 -1.118228 7 6 0 0.175604 -0.661521 -1.376460 8 1 0 0.290615 -1.696182 -1.101131 9 6 0 0.900643 0.128863 2.227911 10 1 0 1.698454 0.698571 2.664797 11 1 0 0.840961 -0.904874 2.515269 12 6 0 -1.101424 -0.065842 0.733019 13 1 0 -2.040488 0.367549 1.067393 14 1 0 -1.097154 -1.107405 1.036727 15 6 0 0.045198 0.665844 1.384807 16 1 0 0.140125 1.704617 1.117415 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073283 0.000000 3 H 1.074592 1.824469 0.000000 4 C 2.506170 3.486461 2.766451 0.000000 5 H 3.170810 4.079335 3.466722 1.086957 0.000000 6 H 2.634099 3.705076 2.446098 1.084947 1.751088 7 C 1.315660 2.091100 2.092448 1.508289 2.130685 8 H 2.072340 2.415556 3.042139 2.196299 2.558382 9 C 4.390053 4.922522 4.744739 3.612418 4.501313 10 H 4.922522 5.364044 5.164962 4.481437 5.441379 11 H 4.744741 5.164964 5.295565 3.937416 4.676603 12 C 3.612417 4.481436 3.937415 1.550822 2.156402 13 H 4.501312 5.441378 4.676602 2.156402 2.427703 14 H 3.988797 4.695204 4.548664 2.169844 2.495695 15 C 3.760568 4.527766 3.955686 2.536835 3.455787 16 H 3.845182 4.679640 3.742641 2.821326 3.794143 6 7 8 9 10 6 H 0.000000 7 C 2.137883 0.000000 8 H 3.073246 1.076828 0.000000 9 C 3.988798 3.760569 3.845185 0.000000 10 H 4.695204 4.527767 4.679644 1.073283 0.000000 11 H 4.548665 3.955689 3.742646 1.074592 1.824469 12 C 2.169844 2.536835 2.821327 2.506170 3.486461 13 H 2.495695 3.455787 3.794143 3.170809 4.079334 14 H 3.060315 2.764452 2.615912 2.634099 3.705076 15 C 2.764452 3.066512 3.437919 1.315660 2.091100 16 H 2.615912 3.437917 4.063253 2.072340 2.415556 11 12 13 14 15 11 H 0.000000 12 C 2.766451 0.000000 13 H 3.466721 1.086957 0.000000 14 H 2.446098 1.084947 1.751088 0.000000 15 C 2.092448 1.508289 2.130685 2.137883 0.000000 16 H 3.042139 2.196299 2.558383 3.073245 1.076828 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.186672 -0.985973 0.191322 2 1 0 2.665015 -1.810713 -0.301557 3 1 0 2.332115 -0.916974 1.253788 4 6 0 0.760705 1.074567 0.150302 5 1 0 1.188597 1.991669 -0.246320 6 1 0 0.918699 1.079208 1.223673 7 6 0 1.459920 -0.109957 -0.468518 8 1 0 1.333514 -0.215020 -1.532727 9 6 0 -2.186673 -0.985972 -0.191322 10 1 0 -2.665016 -1.810712 0.301556 11 1 0 -2.332118 -0.916971 -1.253788 12 6 0 -0.760704 1.074567 -0.150301 13 1 0 -1.188596 1.991669 0.246321 14 1 0 -0.918698 1.079208 -1.223673 15 6 0 -1.459919 -0.109957 0.468518 16 1 0 -1.333511 -0.215022 1.532726 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446928 2.1865962 1.7839047 ********************************************************************** 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 -- -11.16997 -11.16967 -11.16879 -11.16861 -11.15427 Alpha occ. eigenvalues -- -11.15427 -1.09908 -1.04818 -0.97732 -0.86486 Alpha occ. eigenvalues -- -0.75868 -0.75498 -0.64666 -0.63627 -0.59999 Alpha occ. eigenvalues -- -0.59898 -0.55352 -0.52382 -0.49999 -0.47375 Alpha occ. eigenvalues -- -0.46622 -0.36010 -0.35782 Alpha virt. eigenvalues -- 0.19004 0.19676 0.28444 0.28764 0.30652 Alpha virt. eigenvalues -- 0.32443 0.33118 0.35710 0.36483 0.37662 Alpha virt. eigenvalues -- 0.38333 0.38905 0.44018 0.50064 0.52804 Alpha virt. eigenvalues -- 0.59280 0.61877 0.84680 0.90494 0.93240 Alpha virt. eigenvalues -- 0.94760 0.94782 1.01701 1.02383 1.05186 Alpha virt. eigenvalues -- 1.08798 1.09197 1.12179 1.12277 1.14998 Alpha virt. eigenvalues -- 1.19762 1.23006 1.27926 1.30673 1.34604 Alpha virt. eigenvalues -- 1.35057 1.37257 1.40327 1.40429 1.44116 Alpha virt. eigenvalues -- 1.46235 1.48701 1.62138 1.62821 1.65843 Alpha virt. eigenvalues -- 1.72968 1.76961 1.97845 2.18688 2.25560 Alpha virt. eigenvalues -- 2.49056 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.187657 0.396374 0.399978 -0.078349 0.000533 0.001954 2 H 0.396374 0.467188 -0.021818 0.002631 -0.000064 0.000056 3 H 0.399978 -0.021818 0.472004 -0.001964 0.000080 0.002358 4 C -0.078349 0.002631 -0.001964 5.458653 0.387702 0.391223 5 H 0.000533 -0.000064 0.000080 0.387702 0.503809 -0.023223 6 H 0.001954 0.000056 0.002358 0.391223 -0.023223 0.501006 7 C 0.549009 -0.051146 -0.055068 0.267076 -0.048813 -0.050528 8 H -0.040205 -0.002165 0.002328 -0.041260 -0.000154 0.002267 9 C -0.000064 0.000004 0.000000 0.000848 -0.000049 0.000080 10 H 0.000004 0.000000 0.000000 -0.000071 0.000001 0.000001 11 H 0.000000 0.000000 0.000000 0.000001 0.000000 0.000004 12 C 0.000848 -0.000071 0.000001 0.248417 -0.045026 -0.041199 13 H -0.000049 0.000001 0.000000 -0.045026 -0.001409 -0.001294 14 H 0.000080 0.000001 0.000004 -0.041199 -0.001294 0.002908 15 C 0.000696 0.000006 0.000027 -0.090307 0.003923 -0.001258 16 H 0.000060 0.000001 0.000028 -0.000404 -0.000024 0.001946 7 8 9 10 11 12 1 C 0.549009 -0.040205 -0.000064 0.000004 0.000000 0.000848 2 H -0.051146 -0.002165 0.000004 0.000000 0.000000 -0.000071 3 H -0.055068 0.002328 0.000000 0.000000 0.000000 0.000001 4 C 0.267076 -0.041260 0.000848 -0.000071 0.000001 0.248417 5 H -0.048813 -0.000154 -0.000049 0.000001 0.000000 -0.045026 6 H -0.050528 0.002267 0.000080 0.000001 0.000004 -0.041199 7 C 5.266749 0.398152 0.000696 0.000006 0.000027 -0.090307 8 H 0.398152 0.461018 0.000060 0.000001 0.000028 -0.000404 9 C 0.000696 0.000060 5.187657 0.396374 0.399978 -0.078349 10 H 0.000006 0.000001 0.396374 0.467188 -0.021818 0.002631 11 H 0.000027 0.000028 0.399978 -0.021818 0.472004 -0.001964 12 C -0.090307 -0.000404 -0.078349 0.002631 -0.001964 5.458653 13 H 0.003923 -0.000024 0.000533 -0.000064 0.000080 0.387702 14 H -0.001258 0.001946 0.001954 0.000056 0.002358 0.391223 15 C 0.001762 0.000186 0.549009 -0.051146 -0.055068 0.267076 16 H 0.000186 0.000019 -0.040205 -0.002165 0.002328 -0.041260 13 14 15 16 1 C -0.000049 0.000080 0.000696 0.000060 2 H 0.000001 0.000001 0.000006 0.000001 3 H 0.000000 0.000004 0.000027 0.000028 4 C -0.045026 -0.041199 -0.090307 -0.000404 5 H -0.001409 -0.001294 0.003923 -0.000024 6 H -0.001294 0.002908 -0.001258 0.001946 7 C 0.003923 -0.001258 0.001762 0.000186 8 H -0.000024 0.001946 0.000186 0.000019 9 C 0.000533 0.001954 0.549009 -0.040205 10 H -0.000064 0.000056 -0.051146 -0.002165 11 H 0.000080 0.002358 -0.055068 0.002328 12 C 0.387702 0.391223 0.267076 -0.041260 13 H 0.503809 -0.023223 -0.048813 -0.000154 14 H -0.023223 0.501006 -0.050528 0.002267 15 C -0.048813 -0.050528 5.266748 0.398152 16 H -0.000154 0.002267 0.398152 0.461018 Mulliken charges: 1 1 C -0.418525 2 H 0.209003 3 H 0.202042 4 C -0.457970 5 H 0.224008 6 H 0.213698 7 C -0.190466 8 H 0.218208 9 C -0.418525 10 H 0.209003 11 H 0.202042 12 C -0.457970 13 H 0.224008 14 H 0.213698 15 C -0.190466 16 H 0.218208 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.007480 4 C -0.020263 7 C 0.027743 9 C -0.007480 12 C -0.020263 15 C 0.027743 Electronic spatial extent (au): = 735.8200 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3806 Z= 0.0000 Tot= 0.3806 Quadrupole moment (field-independent basis, Debye-Ang): XX= -41.7339 YY= -38.3910 ZZ= -36.3678 XY= 0.0000 XZ= 0.6192 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -2.9030 YY= 0.4399 ZZ= 2.4631 XY= 0.0000 XZ= 0.6192 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 1.2404 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2179 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= 0.3100 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1587 YYYY= -250.2960 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= 8.4506 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 3.2492 ZZZY= 0.0000 XXYY= -136.6658 XXZZ= -121.0239 YYZZ= -59.6701 XXYZ= 0.0000 YYXZ= -3.8722 ZZXY= 0.0000 N-N= 2.187382099345D+02 E-N=-9.757275006770D+02 KE= 2.312793232627D+02 1|1| IMPERIAL COLLEGE-CHWS-263|FOpt|RHF|3-21G|C6H10|AAC211|22-Oct-2013 |0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,1.070 6023409,-0.0902571211,-2.1533743339|H,1.9207787873,-0.6276896798,-2.52 79455309|H,0.9924112755,0.9407798449,-2.4459437817|C,-1.0446772811,0.0 238112241,-0.8141695395|H,-1.9381561774,-0.4454701388,-1.2178359346|H, -1.0582202312,1.0651924193,-1.1182283943|C,0.175603577,-0.6615208132,- 1.376459807|H,0.2906146521,-1.6961822871,-1.101131086|C,0.9006434819,0 .1288630588,2.2279114427|H,1.6984539896,0.6985707772,2.6647968243|H,0. 8409606369,-0.904873582,2.5152691795|C,-1.1014239917,-0.0658423854,0.7 330185943|H,-2.0404882596,0.3675494109,1.0673925936|H,-1.0971543798,-1 .1074051939,1.0367268026|C,0.0451981939,0.6658443991,1.3848067193|H,0. 1401246157,1.704616867,1.1174145815||Version=EM64W-G09RevD.01|State=1- A|HF=-231.691667|RMSD=5.673e-009|RMSF=4.822e-006|Dipole=-0.1495911,-0. 0029297,-0.0056564|Quadrupole=0.322846,1.6313255,-1.9541715,0.0116592, 0.1055257,-0.9838037|PG=C01 [X(C6H10)]||@ "THE ACADEMIC HIERARCHY" THE PRESIDENT: LEAPS TALL BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A LOCOMOTIVE, IS FASTER THAN A SPEEDING BULLET, WALKS ON WATER, GIVES POLICY TO GOD. THE VICE PRESIDENT FOR ACADEMIC AFFAIRS: LEAPS SHORT BUILDINGS IN A SINGLE BOUND, IS MORE POWERFUL THAN A SWITCH ENGINE, IS JUST AS FAST AS A SPEEDING BULLET, WALKS ON WATER IF SEA IS CALM, TALKS WITH GOD. PROFESSOR: LEAPS SHORT BUILDINGS WITH A RUNNING START AND FAVORABLE WINDS, IS ALMOST AS POWERFUL AS A SWITCH ENGINE, CAN FIRE A SPEEDING BULLET, WALKS ON WATER IN AN INDOOR SWIMMING POOL, TALKS WITH GOD IF SPECIAL REQUEST IS APPROVED. ASSOCIATE PROFESSOR: BARELY CLEARS A QUONSET HUT, LOSES TUG OF WAR WITH LOCOMOTIVE, MISFIRES FREQUENTLY, SWIMS WELL, IS OCCASIONALLY ADDRESSED BY GOD. ASSISTANT PROFESSOR: MAKES HIGH MARKS ON WALLS WHEN TRYING TO LEAP TALL BUILDINGS, IS RUN OVER BY LOCOMOTIVES, CAN SOMETIMES HANDLE A GUN WITHOUT INFLICTING SELF INJURY, DOG PADDLES, TALKS TO ANIMALS. GRADUATE STUDENT: RUNS INTO BUILDINGS, RECOGNIZES LOCOMOTIVES TWO OUT OF THREE TIMES, IS NOT ISSUED AMMUNITION, CAN STAY AFLOAT WITH A LIFE JACKET, TALKS TO WALLS. UNDERGRADUATE AND WORK STUDY STUDENT: FALLS OVER DOORSTEP WHEN TRYING TO ENTER BUILDINGS, SAYS, "LOOK AT THE CHOO-CHOO," WETS HIMSELF WITH A WATER PISTOL, PLAYS IN MUD PUDDLES, MUMBLES TO HIMSELF. DEPARTMENT SECRETARY: LIFTS TALL BUILDINGS AND WALKS UNDER THEM, KICKS LOCOMOTIVES OFF THE TRACKS, CATCHES SPEEDING BULLETS IN HER TEETH AND EATS THEM, FREEZES WATER WITH A SINGLE GLANCE, IS GOD. Job cpu time: 0 days 0 hours 0 minutes 31.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Oct 22 14:24:56 2013.