Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 2028. 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 25-Jan-2016 ****************************************** %chk=\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\Part f and g\EXTR A.chk Default route: MaxDisk=10GB -------------------------------------------------------- # opt hf/3-21g geom=connectivity integral=grid=ultrafine -------------------------------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1,75=-5/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.51899 0.07661 -0.27789 H 1.61495 0.10911 -1.35048 C 0.73059 -1.08974 0.26228 H 1.20644 -2.0179 -0.04292 H 0.72591 -1.06624 1.3469 C 2.06649 1.02264 0.4547 H 1.98744 1.02774 1.52674 H 2.61376 1.83418 0.01433 C -1.51899 0.07661 0.27789 H -1.61495 0.10911 1.35048 C -2.06649 1.02263 -0.4547 H -2.61376 1.83418 -0.01433 H -1.98745 1.02773 -1.52674 C -0.73059 -1.08974 -0.26228 H -0.72591 -1.06624 -1.3469 H -1.20643 -2.0179 0.04292 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0774 estimate D2E/DX2 ! ! R2 R(1,3) 1.5079 estimate D2E/DX2 ! ! R3 R(1,6) 1.3158 estimate D2E/DX2 ! ! R4 R(3,4) 1.0868 estimate D2E/DX2 ! ! R5 R(3,5) 1.0849 estimate D2E/DX2 ! ! R6 R(3,14) 1.5525 estimate D2E/DX2 ! ! R7 R(6,7) 1.075 estimate D2E/DX2 ! ! R8 R(6,8) 1.0733 estimate D2E/DX2 ! ! R9 R(9,10) 1.0774 estimate D2E/DX2 ! ! R10 R(9,11) 1.3158 estimate D2E/DX2 ! ! R11 R(9,14) 1.5079 estimate D2E/DX2 ! ! R12 R(11,12) 1.0733 estimate D2E/DX2 ! ! R13 R(11,13) 1.075 estimate D2E/DX2 ! ! R14 R(14,15) 1.0849 estimate D2E/DX2 ! ! R15 R(14,16) 1.0868 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.2484 estimate D2E/DX2 ! ! A2 A(2,1,6) 119.7053 estimate D2E/DX2 ! ! A3 A(3,1,6) 125.0448 estimate D2E/DX2 ! ! A4 A(1,3,4) 109.3343 estimate D2E/DX2 ! ! A5 A(1,3,5) 110.0987 estimate D2E/DX2 ! ! A6 A(1,3,14) 111.781 estimate D2E/DX2 ! ! A7 A(4,3,5) 107.5275 estimate D2E/DX2 ! ! A8 A(4,3,14) 108.4945 estimate D2E/DX2 ! ! A9 A(5,3,14) 109.4956 estimate D2E/DX2 ! ! A10 A(1,6,7) 121.8742 estimate D2E/DX2 ! ! A11 A(1,6,8) 121.8253 estimate D2E/DX2 ! ! A12 A(7,6,8) 116.3001 estimate D2E/DX2 ! ! A13 A(10,9,11) 119.7053 estimate D2E/DX2 ! ! A14 A(10,9,14) 115.2484 estimate D2E/DX2 ! ! A15 A(11,9,14) 125.0448 estimate D2E/DX2 ! ! A16 A(9,11,12) 121.8253 estimate D2E/DX2 ! ! A17 A(9,11,13) 121.8742 estimate D2E/DX2 ! ! A18 A(12,11,13) 116.3001 estimate D2E/DX2 ! ! A19 A(3,14,9) 111.781 estimate D2E/DX2 ! ! A20 A(3,14,15) 109.4957 estimate D2E/DX2 ! ! A21 A(3,14,16) 108.4945 estimate D2E/DX2 ! ! A22 A(9,14,15) 110.0987 estimate D2E/DX2 ! ! A23 A(9,14,16) 109.3343 estimate D2E/DX2 ! ! A24 A(15,14,16) 107.5275 estimate D2E/DX2 ! ! D1 D(2,1,3,4) 59.4315 estimate D2E/DX2 ! ! D2 D(2,1,3,5) 177.3524 estimate D2E/DX2 ! ! D3 D(2,1,3,14) -60.7154 estimate D2E/DX2 ! ! D4 D(6,1,3,4) -121.0183 estimate D2E/DX2 ! ! D5 D(6,1,3,5) -3.0974 estimate D2E/DX2 ! ! D6 D(6,1,3,14) 118.8348 estimate D2E/DX2 ! ! D7 D(2,1,6,7) 179.6329 estimate D2E/DX2 ! ! D8 D(2,1,6,8) -0.1323 estimate D2E/DX2 ! ! D9 D(3,1,6,7) 0.1013 estimate D2E/DX2 ! ! D10 D(3,1,6,8) -179.6639 estimate D2E/DX2 ! ! D11 D(1,3,14,9) -67.1908 estimate D2E/DX2 ! ! D12 D(1,3,14,15) 55.0875 estimate D2E/DX2 ! ! D13 D(1,3,14,16) 172.1716 estimate D2E/DX2 ! ! D14 D(4,3,14,9) 172.1716 estimate D2E/DX2 ! ! D15 D(4,3,14,15) -65.55 estimate D2E/DX2 ! ! D16 D(4,3,14,16) 51.5341 estimate D2E/DX2 ! ! D17 D(5,3,14,9) 55.0874 estimate D2E/DX2 ! ! D18 D(5,3,14,15) 177.3658 estimate D2E/DX2 ! ! D19 D(5,3,14,16) -65.5501 estimate D2E/DX2 ! ! D20 D(10,9,11,12) -0.1322 estimate D2E/DX2 ! ! D21 D(10,9,11,13) 179.633 estimate D2E/DX2 ! ! D22 D(14,9,11,12) -179.6639 estimate D2E/DX2 ! ! D23 D(14,9,11,13) 0.1013 estimate D2E/DX2 ! ! D24 D(10,9,14,3) -60.7155 estimate D2E/DX2 ! ! D25 D(10,9,14,15) 177.3522 estimate D2E/DX2 ! ! D26 D(10,9,14,16) 59.4315 estimate D2E/DX2 ! ! D27 D(11,9,14,3) 118.8348 estimate D2E/DX2 ! ! D28 D(11,9,14,15) -3.0975 estimate D2E/DX2 ! ! D29 D(11,9,14,16) -121.0183 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 1.518993 0.076610 -0.277890 2 1 0 1.614946 0.109113 -1.350476 3 6 0 0.730594 -1.089744 0.262280 4 1 0 1.206436 -2.017899 -0.042920 5 1 0 0.725908 -1.066236 1.346903 6 6 0 2.066485 1.022635 0.454701 7 1 0 1.987444 1.027735 1.526737 8 1 0 2.613758 1.834184 0.014330 9 6 0 -1.518993 0.076609 0.277890 10 1 0 -1.614947 0.109111 1.350476 11 6 0 -2.066486 1.022634 -0.454701 12 1 0 -2.613759 1.834182 -0.014330 13 1 0 -1.987445 1.027733 -1.526737 14 6 0 -0.730593 -1.089744 -0.262280 15 1 0 -0.725908 -1.066237 -1.346903 16 1 0 -1.206434 -2.017900 0.042920 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.077360 0.000000 3 C 1.507892 2.195522 0.000000 4 H 2.130697 2.529973 1.086759 0.000000 5 H 2.138933 3.073709 1.084888 1.751621 0.000000 6 C 1.315827 2.072938 2.506746 3.198774 2.637528 7 H 2.093027 3.043185 2.768075 3.514212 2.451230 8 H 2.091165 2.415821 3.486709 4.101509 3.708391 9 C 3.088406 3.531884 2.534021 3.452223 2.736506 10 H 3.531885 4.210386 2.850085 3.798148 2.619362 11 C 3.712396 3.897419 3.577689 4.486248 3.925127 12 H 4.498685 4.758476 4.450905 5.425241 4.628040 13 H 3.841791 3.721848 3.882271 4.656014 4.472672 14 C 2.534021 2.850085 1.552492 2.159091 2.170580 15 H 2.736507 2.619362 2.170581 2.517933 3.060124 16 H 3.452223 3.798147 2.159090 2.414396 2.517932 6 7 8 9 10 6 C 0.000000 7 H 1.074958 0.000000 8 H 1.073334 1.824830 0.000000 9 C 3.712395 3.841791 4.498685 0.000000 10 H 3.897420 3.721849 4.758478 1.077360 0.000000 11 C 4.231839 4.512258 4.773184 1.315827 2.072939 12 H 4.773184 4.918975 5.227596 2.091164 2.415821 13 H 4.512258 5.012329 4.918975 2.093027 3.043185 14 C 3.577688 3.882271 4.450905 1.507892 2.195522 15 H 3.925127 4.472673 4.628041 2.138933 3.073709 16 H 4.486247 4.656014 5.425241 2.130698 2.529973 11 12 13 14 15 11 C 0.000000 12 H 1.073333 0.000000 13 H 1.074958 1.824830 0.000000 14 C 2.506746 3.486709 2.768075 0.000000 15 H 2.637528 3.708391 2.451230 1.084888 0.000000 16 H 3.198775 4.101509 3.514211 1.086759 1.751621 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.475153 -0.079049 -0.456602 2 1 0 -1.442841 -0.111552 -1.532986 3 6 0 -0.756605 1.087305 0.173514 4 1 0 -1.192765 2.015460 -0.186121 5 1 0 -0.880968 1.063797 1.250993 6 6 0 -2.105900 -1.025074 0.205664 7 1 0 -2.154939 -1.030174 1.279491 8 1 0 -2.596906 -1.836623 -0.296679 9 6 0 1.475153 -0.079049 0.456602 10 1 0 1.442842 -0.111551 1.532986 11 6 0 2.105901 -1.025074 -0.205664 12 1 0 2.596906 -1.836622 0.296679 13 1 0 2.154940 -1.030173 -1.279491 14 6 0 0.756604 1.087304 -0.173514 15 1 0 0.880969 1.063797 -1.250993 16 1 0 1.192764 2.015460 0.186121 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5326740 2.2748242 1.8233872 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 219.2355073155 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= 8.98D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691578822 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 -- -11.16956 -11.16933 -11.16858 -11.16838 -11.15421 Alpha occ. eigenvalues -- -11.15420 -1.09879 -1.04755 -0.97663 -0.86529 Alpha occ. eigenvalues -- -0.75725 -0.75501 -0.64811 -0.63606 -0.60050 Alpha occ. eigenvalues -- -0.59509 -0.55594 -0.51982 -0.50200 -0.47245 Alpha occ. eigenvalues -- -0.46663 -0.36019 -0.35703 Alpha virt. eigenvalues -- 0.19226 0.19375 0.28429 0.28987 0.30611 Alpha virt. eigenvalues -- 0.32733 0.33149 0.35859 0.36338 0.37605 Alpha virt. eigenvalues -- 0.38446 0.38619 0.43687 0.50319 0.52774 Alpha virt. eigenvalues -- 0.59479 0.61904 0.84927 0.89771 0.93256 Alpha virt. eigenvalues -- 0.94328 0.95039 1.01877 1.02722 1.05435 Alpha virt. eigenvalues -- 1.08895 1.09175 1.11825 1.12264 1.14754 Alpha virt. eigenvalues -- 1.19776 1.22826 1.28142 1.30643 1.34600 Alpha virt. eigenvalues -- 1.34964 1.37097 1.40117 1.40354 1.44198 Alpha virt. eigenvalues -- 1.46271 1.48948 1.62490 1.62996 1.66646 Alpha virt. eigenvalues -- 1.71653 1.77846 1.97616 2.18223 2.27660 Alpha virt. eigenvalues -- 2.48299 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.267896 0.398272 0.268844 -0.048455 -0.049950 0.548312 2 H 0.398272 0.462423 -0.041344 -0.000441 0.002264 -0.040426 3 C 0.268844 -0.041344 5.459646 0.387635 0.391173 -0.078620 4 H -0.048455 -0.000441 0.387635 0.504488 -0.023300 0.000915 5 H -0.049950 0.002264 0.391173 -0.023300 0.500306 0.001887 6 C 0.548312 -0.040426 -0.078620 0.000915 0.001887 5.185862 7 H -0.054759 0.002328 -0.002003 0.000067 0.002350 0.399826 8 H -0.051179 -0.002170 0.002621 -0.000063 0.000054 0.396277 9 C 0.001074 0.000144 -0.091708 0.003914 -0.001501 0.000818 10 H 0.000144 0.000013 -0.000211 -0.000032 0.001932 0.000025 11 C 0.000818 0.000025 0.000742 -0.000048 0.000118 -0.000011 12 H 0.000007 0.000000 -0.000071 0.000001 0.000000 0.000009 13 H 0.000060 0.000032 -0.000006 0.000000 0.000006 0.000002 14 C -0.091708 -0.000211 0.246644 -0.044728 -0.041276 0.000742 15 H -0.001501 0.001932 -0.041275 -0.000989 0.002894 0.000118 16 H 0.003914 -0.000032 -0.044728 -0.001539 -0.000989 -0.000048 7 8 9 10 11 12 1 C -0.054759 -0.051179 0.001074 0.000144 0.000818 0.000007 2 H 0.002328 -0.002170 0.000144 0.000013 0.000025 0.000000 3 C -0.002003 0.002621 -0.091708 -0.000211 0.000742 -0.000071 4 H 0.000067 -0.000063 0.003914 -0.000032 -0.000048 0.000001 5 H 0.002350 0.000054 -0.001501 0.001932 0.000118 0.000000 6 C 0.399826 0.396277 0.000818 0.000025 -0.000011 0.000009 7 H 0.471516 -0.021811 0.000060 0.000032 0.000002 0.000000 8 H -0.021811 0.467700 0.000007 0.000000 0.000009 0.000000 9 C 0.000060 0.000007 5.267896 0.398272 0.548312 -0.051179 10 H 0.000032 0.000000 0.398272 0.462423 -0.040426 -0.002170 11 C 0.000002 0.000009 0.548312 -0.040426 5.185862 0.396277 12 H 0.000000 0.000000 -0.051179 -0.002170 0.396277 0.467699 13 H 0.000000 0.000000 -0.054759 0.002328 0.399826 -0.021811 14 C -0.000006 -0.000071 0.268844 -0.041344 -0.078620 0.002621 15 H 0.000006 0.000000 -0.049950 0.002264 0.001887 0.000054 16 H 0.000000 0.000001 -0.048455 -0.000441 0.000915 -0.000063 13 14 15 16 1 C 0.000060 -0.091708 -0.001501 0.003914 2 H 0.000032 -0.000211 0.001932 -0.000032 3 C -0.000006 0.246644 -0.041275 -0.044728 4 H 0.000000 -0.044728 -0.000989 -0.001539 5 H 0.000006 -0.041276 0.002894 -0.000989 6 C 0.000002 0.000742 0.000118 -0.000048 7 H 0.000000 -0.000006 0.000006 0.000000 8 H 0.000000 -0.000071 0.000000 0.000001 9 C -0.054759 0.268844 -0.049950 -0.048455 10 H 0.002328 -0.041344 0.002264 -0.000441 11 C 0.399826 -0.078620 0.001887 0.000915 12 H -0.021811 0.002621 0.000054 -0.000063 13 H 0.471516 -0.002003 0.002350 0.000067 14 C -0.002003 5.459647 0.391173 0.387635 15 H 0.002350 0.391173 0.500306 -0.023300 16 H 0.000067 0.387635 -0.023300 0.504489 Mulliken charges: 1 1 C -0.191790 2 H 0.217192 3 C -0.457339 4 H 0.222575 5 H 0.214033 6 C -0.415688 7 H 0.202393 8 H 0.208624 9 C -0.191790 10 H 0.217192 11 C -0.415688 12 H 0.208625 13 H 0.202393 14 C -0.457339 15 H 0.214033 16 H 0.222575 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.025402 3 C -0.020731 6 C -0.004671 9 C 0.025402 11 C -0.004670 14 C -0.020731 Electronic spatial extent (au): = 723.6997 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.3631 Z= 0.0000 Tot= 0.3631 Quadrupole moment (field-independent basis, Debye-Ang): XX= -42.0072 YY= -38.1960 ZZ= -36.2615 XY= 0.0000 XZ= -0.0930 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.1856 YY= 0.6256 ZZ= 2.5600 XY= 0.0000 XZ= -0.0930 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.8839 ZZZ= 0.0000 XYY= 0.0000 XXY= -7.7077 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.9500 YYZ= 0.0000 XYZ= 0.1387 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -688.8417 YYYY= -258.8014 ZZZZ= -93.3983 XXXY= 0.0000 XXXZ= -1.9629 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -1.8196 ZZZY= 0.0000 XXYY= -133.4803 XXZZ= -116.6371 YYZZ= -61.2685 XXYZ= 0.0000 YYXZ= 3.0795 ZZXY= 0.0000 N-N= 2.192355073155D+02 E-N=-9.767323014331D+02 KE= 2.312753267328D+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 0.000154241 0.000369798 0.000099413 2 1 -0.000028140 0.000064028 0.000328495 3 6 0.000017299 -0.000000022 -0.000030769 4 1 -0.000015215 0.000029999 -0.000000435 5 1 0.000009194 -0.000001700 -0.000040398 6 6 0.000028065 -0.000377583 0.000027031 7 1 0.000039589 -0.000076315 -0.000339922 8 1 0.000012223 -0.000008078 0.000029307 9 6 -0.000154530 0.000370174 -0.000099540 10 1 0.000028211 0.000064108 -0.000328529 11 6 -0.000027488 -0.000378522 -0.000026951 12 1 -0.000012545 -0.000007675 -0.000029140 13 1 -0.000039589 -0.000076179 0.000339920 14 6 -0.000017462 -0.000000705 0.000030720 15 1 -0.000009081 -0.000001591 0.000040371 16 1 0.000015227 0.000030263 0.000000428 ------------------------------------------------------------------- Cartesian Forces: Max 0.000378522 RMS 0.000152201 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000772547 RMS 0.000213816 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 --- 0.03202 0.03202 0.03202 0.03202 0.04154 Eigenvalues --- 0.04154 0.05428 0.05428 0.09183 0.09183 Eigenvalues --- 0.12731 0.12731 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21960 0.21960 Eigenvalues --- 0.22000 0.22000 0.27440 0.31563 0.31563 Eigenvalues --- 0.35190 0.35190 0.35410 0.35410 0.36315 Eigenvalues --- 0.36315 0.36610 0.36610 0.36812 0.36812 Eigenvalues --- 0.62983 0.62983 RFO step: Lambda=-5.23120729D-05 EMin= 2.30000000D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.02650953 RMS(Int)= 0.00022598 Iteration 2 RMS(Cart)= 0.00033095 RMS(Int)= 0.00000216 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00000216 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03591 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R2 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R3 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R4 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 R5 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R6 2.93378 0.00023 0.00000 0.00083 0.00083 2.93462 R7 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R8 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R9 2.03592 -0.00033 0.00000 -0.00090 -0.00090 2.03501 R10 2.48655 -0.00046 0.00000 -0.00073 -0.00073 2.48583 R11 2.84950 0.00003 0.00000 0.00011 0.00011 2.84961 R12 2.02831 -0.00001 0.00000 -0.00003 -0.00003 2.02828 R13 2.03138 -0.00034 0.00000 -0.00093 -0.00093 2.03044 R14 2.05014 -0.00004 0.00000 -0.00011 -0.00011 2.05003 R15 2.05368 -0.00003 0.00000 -0.00009 -0.00009 2.05358 A1 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A2 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A3 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A4 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A5 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A6 1.95095 0.00077 0.00000 0.00386 0.00385 1.95480 A7 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 A8 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A9 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A10 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A11 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A12 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A13 2.08925 -0.00004 0.00000 -0.00025 -0.00026 2.08899 A14 2.01146 0.00009 0.00000 0.00053 0.00053 2.01199 A15 2.18244 -0.00005 0.00000 -0.00024 -0.00024 2.18220 A16 2.12625 0.00007 0.00000 0.00045 0.00045 2.12671 A17 2.12711 -0.00009 0.00000 -0.00057 -0.00057 2.12653 A18 2.02982 0.00002 0.00000 0.00013 0.00013 2.02995 A19 1.95095 0.00077 0.00000 0.00385 0.00385 1.95480 A20 1.91106 -0.00008 0.00000 0.00073 0.00072 1.91178 A21 1.89359 -0.00034 0.00000 -0.00238 -0.00238 1.89120 A22 1.92159 -0.00029 0.00000 -0.00070 -0.00070 1.92088 A23 1.90824 -0.00018 0.00000 -0.00102 -0.00102 1.90722 A24 1.87671 0.00010 0.00000 -0.00068 -0.00068 1.87603 D1 1.03728 0.00011 0.00000 0.01637 0.01636 1.05364 D2 3.09538 -0.00005 0.00000 0.01451 0.01451 3.10989 D3 -1.05968 0.00016 0.00000 0.01757 0.01757 -1.04211 D4 -2.11217 0.00022 0.00000 0.02267 0.02267 -2.08950 D5 -0.05406 0.00006 0.00000 0.02081 0.02082 -0.03324 D6 2.07406 0.00027 0.00000 0.02387 0.02387 2.09793 D7 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 D8 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D9 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D10 -3.13573 -0.00007 0.00000 -0.00372 -0.00372 -3.13945 D11 -1.17270 0.00001 0.00000 0.01510 0.01509 -1.15761 D12 0.96146 0.00009 0.00000 0.01730 0.01730 0.97876 D13 3.00496 -0.00003 0.00000 0.01554 0.01554 3.02050 D14 3.00496 -0.00003 0.00000 0.01554 0.01554 3.02050 D15 -1.14406 0.00006 0.00000 0.01774 0.01775 -1.12632 D16 0.89944 -0.00006 0.00000 0.01598 0.01598 0.91542 D17 0.96146 0.00009 0.00000 0.01730 0.01730 0.97876 D18 3.09562 0.00018 0.00000 0.01951 0.01951 3.11513 D19 -1.14407 0.00006 0.00000 0.01775 0.01775 -1.12632 D20 -0.00231 0.00004 0.00000 0.00284 0.00284 0.00053 D21 3.13519 0.00010 0.00000 0.00469 0.00469 3.13987 D22 -3.13573 -0.00007 0.00000 -0.00372 -0.00372 -3.13945 D23 0.00177 -0.00001 0.00000 -0.00188 -0.00188 -0.00011 D24 -1.05968 0.00016 0.00000 0.01757 0.01757 -1.04212 D25 3.09538 -0.00005 0.00000 0.01451 0.01451 3.10989 D26 1.03727 0.00011 0.00000 0.01637 0.01637 1.05364 D27 2.07406 0.00027 0.00000 0.02387 0.02387 2.09793 D28 -0.05406 0.00006 0.00000 0.02082 0.02082 -0.03325 D29 -2.11217 0.00022 0.00000 0.02267 0.02267 -2.08950 Item Value Threshold Converged? Maximum Force 0.000773 0.000450 NO RMS Force 0.000214 0.000300 YES Maximum Displacement 0.082546 0.001800 NO RMS Displacement 0.026447 0.001200 NO Predicted change in Energy=-2.635284D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.519888 0.086798 -0.272435 2 1 0 1.599940 0.137802 -1.345126 3 6 0 0.731804 -1.083600 0.259544 4 1 0 1.206729 -2.008839 -0.055605 5 1 0 0.732011 -1.070073 1.344287 6 6 0 2.090411 1.012159 0.468242 7 1 0 2.031126 0.995906 1.540945 8 1 0 2.639127 1.826247 0.034443 9 6 0 -1.519889 0.086796 0.272435 10 1 0 -1.599941 0.137800 1.345126 11 6 0 -2.090412 1.012157 -0.468242 12 1 0 -2.639128 1.826245 -0.034443 13 1 0 -2.031125 0.995904 -1.540945 14 6 0 -0.731804 -1.083601 -0.259544 15 1 0 -0.732011 -1.070074 -1.344287 16 1 0 -1.206728 -2.008840 0.055605 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076882 0.000000 3 C 1.507949 2.195553 0.000000 4 H 2.129971 2.534866 1.086710 0.000000 5 H 2.138433 3.073306 1.084827 1.751096 0.000000 6 C 1.315443 2.072044 2.506307 3.190883 2.635981 7 H 2.091934 3.041656 2.766689 3.501013 2.448396 8 H 2.091064 2.415361 3.486511 4.094845 3.706946 9 C 3.088224 3.514604 2.537739 3.454525 2.749230 10 H 3.514604 4.180514 2.847340 3.800988 2.626206 11 C 3.732143 3.892572 3.589815 4.490860 3.948039 12 H 4.514392 4.747465 4.462826 5.431292 4.653400 13 H 3.878825 3.736217 3.898702 4.660302 4.497527 14 C 2.537739 2.847340 1.552933 2.157676 2.171454 15 H 2.749231 2.626206 2.171454 2.510118 3.061338 16 H 3.454526 3.800988 2.157676 2.416018 2.510118 6 7 8 9 10 6 C 0.000000 7 H 1.074463 0.000000 8 H 1.073317 1.824467 0.000000 9 C 3.732144 3.878827 4.514392 0.000000 10 H 3.892574 3.736220 4.747467 1.076882 0.000000 11 C 4.284423 4.585212 4.825347 1.315443 2.072044 12 H 4.825347 4.998258 5.278704 2.091064 2.415360 13 H 4.585211 5.099012 4.998257 2.091934 3.041656 14 C 3.589816 3.898704 4.462826 1.507949 2.195553 15 H 3.948040 4.497528 4.653401 2.138432 3.073306 16 H 4.490861 4.660304 5.431293 2.129971 2.534866 11 12 13 14 15 11 C 0.000000 12 H 1.073317 0.000000 13 H 1.074463 1.824467 0.000000 14 C 2.506306 3.486511 2.766689 0.000000 15 H 2.635981 3.706946 2.448395 1.084827 0.000000 16 H 3.190883 4.094845 3.501013 1.086710 1.751096 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.473798 -0.087964 -0.460652 2 1 0 -1.418868 -0.138968 -1.534922 3 6 0 -0.758548 1.082434 0.165844 4 1 0 -1.190261 2.007673 -0.206307 5 1 0 -0.894615 1.068907 1.242019 6 6 0 -2.132597 -1.013324 0.202736 7 1 0 -2.208132 -0.997071 1.274418 8 1 0 -2.622660 -1.827412 -0.296371 9 6 0 1.473799 -0.087964 0.460652 10 1 0 1.418869 -0.138968 1.534922 11 6 0 2.132596 -1.013325 -0.202736 12 1 0 2.622659 -1.827413 0.296372 13 1 0 2.208130 -0.997073 -1.274418 14 6 0 0.758549 1.082434 -0.165844 15 1 0 0.894615 1.068907 -1.242019 16 1 0 1.190262 2.007673 0.206307 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5983072 2.2417068 1.8083413 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 219.0090180776 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\Part f and g\EXTRA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.000000 0.002297 0.000000 Ang= 0.26 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691618481 A.U. after 10 cycles NFock= 10 Conv=0.77D-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 -0.000057912 -0.000115147 -0.000127434 2 1 -0.000208888 0.000139017 -0.000027454 3 6 -0.000301543 0.000002199 -0.000120519 4 1 0.000057817 -0.000066739 0.000016988 5 1 -0.000114887 0.000047526 0.000024288 6 6 0.000224729 -0.000047194 0.000103684 7 1 -0.000064697 0.000068264 0.000060706 8 1 0.000017732 -0.000027958 0.000005480 9 6 0.000057898 -0.000115082 0.000127480 10 1 0.000208871 0.000138988 0.000027453 11 6 -0.000224717 -0.000047177 -0.000103687 12 1 -0.000017725 -0.000027956 -0.000005520 13 1 0.000064645 0.000068290 -0.000060708 14 6 0.000301553 0.000002141 0.000120506 15 1 0.000114890 0.000047539 -0.000024278 16 1 -0.000057767 -0.000066711 -0.000016987 ------------------------------------------------------------------- Cartesian Forces: Max 0.000301553 RMS 0.000112412 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000443379 RMS 0.000085288 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= -3.97D-05 DEPred=-2.64D-05 R= 1.50D+00 TightC=F SS= 1.41D+00 RLast= 8.56D-02 DXNew= 5.0454D-01 2.5688D-01 Trust test= 1.50D+00 RLast= 8.56D-02 DXMaxT set to 3.00D-01 ITU= 1 0 Eigenvalues --- 0.00141 0.00349 0.00662 0.01727 0.01859 Eigenvalues --- 0.03199 0.03202 0.03202 0.03333 0.04130 Eigenvalues --- 0.04289 0.05425 0.05529 0.09217 0.09266 Eigenvalues --- 0.12755 0.12785 0.15997 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16104 0.21842 0.21963 Eigenvalues --- 0.22000 0.23477 0.29579 0.31563 0.31627 Eigenvalues --- 0.35190 0.35227 0.35410 0.35426 0.36315 Eigenvalues --- 0.36420 0.36610 0.36811 0.36812 0.38608 Eigenvalues --- 0.62983 0.65775 En-DIIS/RFO-DIIS IScMMF= 0 using points: 2 1 RFO step: Lambda=-3.82017875D-06. DidBck=F Rises=F RFO-DIIS coefs: 2.04749 -1.04749 Iteration 1 RMS(Cart)= 0.05562958 RMS(Int)= 0.00120848 Iteration 2 RMS(Cart)= 0.00165782 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000108 RMS(Int)= 0.00000310 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R2 2.84961 -0.00004 0.00011 -0.00027 -0.00016 2.84946 R3 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48574 R4 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 R5 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R6 2.93462 -0.00044 0.00087 -0.00345 -0.00257 2.93204 R7 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R8 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R9 2.03501 0.00002 -0.00094 0.00026 -0.00069 2.03432 R10 2.48583 0.00017 -0.00076 0.00067 -0.00009 2.48573 R11 2.84961 -0.00004 0.00011 -0.00027 -0.00015 2.84946 R12 2.02828 -0.00001 -0.00003 -0.00007 -0.00011 2.02817 R13 2.03044 0.00006 -0.00098 0.00051 -0.00047 2.02997 R14 2.05003 0.00002 -0.00012 0.00016 0.00004 2.05007 R15 2.05358 0.00008 -0.00010 0.00046 0.00037 2.05395 A1 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A2 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A3 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A4 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A5 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A6 1.95480 0.00003 0.00404 -0.00044 0.00359 1.95840 A7 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 A8 1.89120 -0.00005 -0.00250 -0.00015 -0.00264 1.88856 A9 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A10 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A11 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A12 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A13 2.08899 0.00005 -0.00027 0.00052 0.00024 2.08923 A14 2.01199 0.00005 0.00055 0.00040 0.00095 2.01294 A15 2.18220 -0.00010 -0.00025 -0.00093 -0.00119 2.18101 A16 2.12671 -0.00002 0.00047 -0.00032 0.00016 2.12686 A17 2.12653 0.00003 -0.00060 0.00053 -0.00007 2.12646 A18 2.02995 -0.00002 0.00013 -0.00022 -0.00009 2.02985 A19 1.95480 0.00003 0.00404 -0.00044 0.00359 1.95840 A20 1.91178 -0.00002 0.00076 -0.00080 -0.00005 1.91173 A21 1.89120 -0.00005 -0.00249 -0.00015 -0.00264 1.88856 A22 1.92088 -0.00002 -0.00074 -0.00038 -0.00113 1.91975 A23 1.90722 0.00003 -0.00107 0.00121 0.00014 1.90737 A24 1.87603 0.00002 -0.00071 0.00063 -0.00009 1.87594 D1 1.05364 0.00009 0.01714 0.02975 0.04689 1.10053 D2 3.10989 0.00013 0.01520 0.03100 0.04620 -3.12709 D3 -1.04211 0.00011 0.01840 0.02941 0.04781 -0.99431 D4 -2.08950 0.00008 0.02375 0.02648 0.05023 -2.03927 D5 -0.03324 0.00011 0.02180 0.02774 0.04954 0.01630 D6 2.09793 0.00009 0.02501 0.02614 0.05115 2.14908 D7 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D8 0.00053 -0.00004 0.00298 -0.00330 -0.00032 0.00022 D9 -0.00011 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D10 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D11 -1.15761 0.00006 0.01581 0.02525 0.04106 -1.11655 D12 0.97876 0.00004 0.01812 0.02390 0.04202 1.02079 D13 3.02050 0.00003 0.01627 0.02412 0.04040 3.06090 D14 3.02050 0.00003 0.01627 0.02412 0.04040 3.06090 D15 -1.12632 0.00001 0.01859 0.02277 0.04136 -1.08495 D16 0.91542 0.00000 0.01674 0.02299 0.03974 0.95516 D17 0.97876 0.00004 0.01813 0.02390 0.04203 1.02079 D18 3.11513 0.00002 0.02044 0.02255 0.04299 -3.12506 D19 -1.12632 0.00001 0.01859 0.02277 0.04136 -1.08495 D20 0.00053 -0.00004 0.00298 -0.00329 -0.00032 0.00021 D21 3.13987 -0.00009 0.00491 -0.00685 -0.00194 3.13793 D22 -3.13945 -0.00002 -0.00390 0.00011 -0.00379 3.13994 D23 -0.00011 -0.00007 -0.00197 -0.00345 -0.00542 -0.00553 D24 -1.04212 0.00011 0.01840 0.02941 0.04781 -0.99431 D25 3.10989 0.00013 0.01520 0.03100 0.04620 -3.12709 D26 1.05364 0.00009 0.01714 0.02975 0.04689 1.10053 D27 2.09793 0.00009 0.02501 0.02614 0.05115 2.14908 D28 -0.03325 0.00011 0.02180 0.02774 0.04954 0.01630 D29 -2.08950 0.00008 0.02375 0.02648 0.05023 -2.03927 Item Value Threshold Converged? Maximum Force 0.000443 0.000450 YES RMS Force 0.000085 0.000300 YES Maximum Displacement 0.158906 0.001800 NO RMS Displacement 0.055356 0.001200 NO Predicted change in Energy=-3.710258D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513436 0.108769 -0.259429 2 1 0 1.548331 0.208378 -1.330760 3 6 0 0.733242 -1.075288 0.253377 4 1 0 1.209213 -1.992253 -0.084245 5 1 0 0.742178 -1.083738 1.338157 6 6 0 2.130446 0.989974 0.497564 7 1 0 2.115214 0.925465 1.569733 8 1 0 2.673970 1.815091 0.078457 9 6 0 -1.513437 0.108768 0.259429 10 1 0 -1.548332 0.208377 1.330760 11 6 0 -2.130447 0.989972 -0.497564 12 1 0 -2.673972 1.815089 -0.078457 13 1 0 -2.115214 0.925464 -1.569733 14 6 0 -0.733241 -1.075289 -0.253377 15 1 0 -0.742177 -1.083738 -1.338157 16 1 0 -1.209212 -1.992254 0.084246 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076518 0.000000 3 C 1.507867 2.195828 0.000000 4 H 2.130149 2.551779 1.086905 0.000000 5 H 2.137567 3.072876 1.084850 1.751214 0.000000 6 C 1.315395 2.071840 2.505417 3.175036 2.633280 7 H 2.091641 3.041123 2.765077 3.474127 2.444535 8 H 2.091062 2.415467 3.485873 4.082628 3.704304 9 C 3.071021 3.451528 2.539604 3.456186 2.770112 10 H 3.451528 4.083260 2.830924 3.801193 2.629838 11 C 3.756476 3.852079 3.609699 4.496424 3.990253 12 H 4.525336 4.688030 4.480346 5.438292 4.698944 13 H 3.943474 3.740706 3.929432 4.666001 4.545042 14 C 2.539604 2.830924 1.551571 2.154660 2.170234 15 H 2.770111 2.629837 2.170233 2.491108 3.060387 16 H 3.456186 3.801193 2.154660 2.424288 2.491108 6 7 8 9 10 6 C 0.000000 7 H 1.074215 0.000000 8 H 1.073260 1.824156 0.000000 9 C 3.756477 3.943475 4.525336 0.000000 10 H 3.852080 3.740707 4.688030 1.076518 0.000000 11 C 4.375556 4.722660 4.908670 1.315394 2.071840 12 H 4.908671 5.142399 5.350243 2.091062 2.415467 13 H 4.722660 5.268090 5.142397 2.091641 3.041123 14 C 3.609700 3.929433 4.480346 1.507867 2.195828 15 H 3.990253 4.545042 4.698943 2.137567 3.072876 16 H 4.496425 4.666001 5.438291 2.130149 2.551779 11 12 13 14 15 11 C 0.000000 12 H 1.073260 0.000000 13 H 1.074215 1.824156 0.000000 14 C 2.505417 3.485874 2.765078 0.000000 15 H 2.633280 3.704305 2.444535 1.084850 0.000000 16 H 3.175036 4.082628 3.474128 1.086905 1.751215 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462304 -0.108175 -0.468464 2 1 0 -1.347081 -0.207784 -1.534153 3 6 0 -0.761463 1.075882 0.148379 4 1 0 -1.185560 1.992848 -0.252470 5 1 0 -0.921967 1.084332 1.221257 6 6 0 -2.179086 -0.989379 0.194835 7 1 0 -2.313895 -0.924870 1.258604 8 1 0 -2.658679 -1.814496 -0.296142 9 6 0 1.462305 -0.108174 0.468464 10 1 0 1.347082 -0.207783 1.534153 11 6 0 2.179085 -0.989379 -0.194835 12 1 0 2.658679 -1.814496 0.296143 13 1 0 2.313894 -0.924871 -1.258604 14 6 0 0.761464 1.075882 -0.148379 15 1 0 0.921967 1.084331 -1.221257 16 1 0 1.185560 1.992848 0.252470 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7224501 2.1935167 1.7868429 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 218.7655139755 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\Part f and g\EXTRA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999986 0.000000 0.005286 0.000000 Ang= 0.61 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691658997 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 -0.000169167 -0.000180897 -0.000191354 2 1 -0.000112637 0.000087401 -0.000238472 3 6 -0.000289436 -0.000158332 0.000043693 4 1 0.000168759 -0.000021324 0.000145394 5 1 -0.000027217 0.000038810 0.000060294 6 6 0.000082030 0.000240064 0.000003542 7 1 0.000015654 0.000021045 0.000289283 8 1 0.000050574 -0.000026841 -0.000027678 9 6 0.000169396 -0.000181196 0.000191451 10 1 0.000112607 0.000087354 0.000238508 11 6 -0.000082546 0.000240759 -0.000003599 12 1 -0.000050292 -0.000027182 0.000027543 13 1 -0.000015623 0.000020948 -0.000289277 14 6 0.000289594 -0.000157787 -0.000043683 15 1 0.000027120 0.000038726 -0.000060266 16 1 -0.000168815 -0.000021547 -0.000145379 ------------------------------------------------------------------- Cartesian Forces: Max 0.000289594 RMS 0.000143603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000546696 RMS 0.000156956 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= -4.05D-05 DEPred=-3.71D-05 R= 1.09D+00 TightC=F SS= 1.41D+00 RLast= 2.10D-01 DXNew= 5.0454D-01 6.2861D-01 Trust test= 1.09D+00 RLast= 2.10D-01 DXMaxT set to 5.05D-01 ITU= 1 1 0 Eigenvalues --- 0.00144 0.00301 0.00662 0.01727 0.01865 Eigenvalues --- 0.03202 0.03202 0.03203 0.03342 0.04110 Eigenvalues --- 0.04285 0.05424 0.05542 0.09246 0.09348 Eigenvalues --- 0.12776 0.12904 0.15996 0.16000 0.16000 Eigenvalues --- 0.16000 0.16001 0.16110 0.21968 0.21972 Eigenvalues --- 0.22000 0.24962 0.29950 0.31563 0.31642 Eigenvalues --- 0.35190 0.35228 0.35410 0.35426 0.36315 Eigenvalues --- 0.36430 0.36610 0.36812 0.36813 0.40100 Eigenvalues --- 0.62983 0.67088 En-DIIS/RFO-DIIS IScMMF= 0 using points: 3 2 1 RFO step: Lambda=-3.00205652D-06. DidBck=F Rises=F RFO-DIIS coefs: 1.14497 -0.37628 0.23131 Iteration 1 RMS(Cart)= 0.00839627 RMS(Int)= 0.00001874 Iteration 2 RMS(Cart)= 0.00002957 RMS(Int)= 0.00000097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R2 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R3 2.48574 0.00038 0.00015 0.00025 0.00040 2.48614 R4 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 R5 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 R6 2.93204 -0.00024 -0.00057 -0.00005 -0.00061 2.93143 R7 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R8 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R9 2.03432 0.00024 0.00011 0.00031 0.00042 2.03474 R10 2.48573 0.00038 0.00015 0.00025 0.00040 2.48614 R11 2.84946 0.00010 -0.00005 0.00044 0.00039 2.84984 R12 2.02817 0.00002 -0.00001 0.00005 0.00004 2.02820 R13 2.02997 0.00029 0.00015 0.00038 0.00053 2.03050 R14 2.05007 0.00006 0.00003 0.00011 0.00014 2.05021 R15 2.05395 0.00005 0.00007 0.00003 0.00011 2.05406 A1 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A2 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A3 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A4 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A5 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A6 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A7 1.87594 -0.00011 0.00014 -0.00055 -0.00040 1.87553 A8 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A9 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A10 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A11 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A12 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A13 2.08923 0.00001 0.00010 -0.00011 -0.00002 2.08922 A14 2.01294 -0.00001 0.00002 0.00006 0.00008 2.01302 A15 2.18101 0.00000 -0.00012 0.00005 -0.00006 2.18095 A16 2.12686 -0.00006 -0.00008 -0.00016 -0.00024 2.12662 A17 2.12646 0.00007 0.00012 0.00017 0.00029 2.12676 A18 2.02985 -0.00001 -0.00004 -0.00001 -0.00005 2.02981 A19 1.95840 -0.00055 -0.00037 -0.00115 -0.00152 1.95688 A20 1.91173 0.00012 -0.00017 0.00058 0.00041 1.91214 A21 1.88856 0.00030 0.00017 0.00151 0.00168 1.89024 A22 1.91975 0.00018 0.00000 -0.00001 0.00000 1.91975 A23 1.90737 0.00008 0.00026 -0.00035 -0.00009 1.90728 A24 1.87594 -0.00011 0.00014 -0.00055 -0.00041 1.87553 D1 1.10053 0.00008 0.00301 0.00975 0.01277 1.11330 D2 -3.12709 0.00009 0.00334 0.00888 0.01222 -3.11487 D3 -0.99431 -0.00001 0.00287 0.00883 0.01170 -0.98261 D4 -2.03927 0.00004 0.00204 0.01075 0.01279 -2.02648 D5 0.01630 0.00005 0.00237 0.00987 0.01224 0.02854 D6 2.14908 -0.00004 0.00189 0.00983 0.01172 2.16080 D7 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D8 0.00022 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D9 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D10 3.13994 -0.00003 0.00031 -0.00219 -0.00187 3.13807 D11 -1.11655 -0.00001 0.00246 -0.00796 -0.00550 -1.12205 D12 1.02079 -0.00007 0.00209 -0.00834 -0.00625 1.01454 D13 3.06090 0.00003 0.00226 -0.00782 -0.00556 3.05534 D14 3.06090 0.00003 0.00226 -0.00782 -0.00556 3.05534 D15 -1.08495 -0.00003 0.00189 -0.00819 -0.00630 -1.09126 D16 0.95516 0.00007 0.00206 -0.00768 -0.00561 0.94954 D17 1.02079 -0.00007 0.00209 -0.00834 -0.00625 1.01454 D18 -3.12506 -0.00013 0.00172 -0.00871 -0.00699 -3.13206 D19 -1.08495 -0.00003 0.00189 -0.00819 -0.00630 -1.09126 D20 0.00021 -0.00007 -0.00070 -0.00115 -0.00185 -0.00163 D21 3.13793 -0.00002 -0.00137 0.00181 0.00045 3.13838 D22 3.13994 -0.00003 0.00031 -0.00218 -0.00187 3.13807 D23 -0.00553 0.00001 -0.00035 0.00077 0.00042 -0.00510 D24 -0.99431 -0.00001 0.00287 0.00883 0.01170 -0.98261 D25 -3.12709 0.00009 0.00334 0.00888 0.01222 -3.11487 D26 1.10053 0.00008 0.00301 0.00976 0.01277 1.11330 D27 2.14908 -0.00004 0.00189 0.00983 0.01172 2.16080 D28 0.01630 0.00005 0.00237 0.00987 0.01224 0.02854 D29 -2.03927 0.00004 0.00204 0.01075 0.01279 -2.02648 Item Value Threshold Converged? Maximum Force 0.000547 0.000450 NO RMS Force 0.000157 0.000300 YES Maximum Displacement 0.027247 0.001800 NO RMS Displacement 0.008402 0.001200 NO Predicted change in Energy=-4.931189D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.513687 0.109904 -0.257425 2 1 0 1.542790 0.212742 -1.328845 3 6 0 0.732022 -1.073007 0.256388 4 1 0 1.210122 -1.990841 -0.076009 5 1 0 0.736859 -1.077882 1.341293 6 6 0 2.138411 0.986618 0.498825 7 1 0 2.129632 0.918853 1.571147 8 1 0 2.683902 1.810011 0.078834 9 6 0 -1.513688 0.109903 0.257425 10 1 0 -1.542791 0.212741 1.328845 11 6 0 -2.138411 0.986616 -0.498825 12 1 0 -2.683904 1.810009 -0.078834 13 1 0 -2.129633 0.918851 -1.571147 14 6 0 -0.732022 -1.073008 -0.256388 15 1 0 -0.736858 -1.077882 -1.341293 16 1 0 -1.210121 -1.990843 0.076009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076738 0.000000 3 C 1.508072 2.196237 0.000000 4 H 2.130304 2.556569 1.086962 0.000000 5 H 2.137802 3.073251 1.084927 1.751062 0.000000 6 C 1.315607 2.072203 2.505745 3.171344 2.633678 7 H 2.092238 3.041863 2.765756 3.467700 2.445322 8 H 2.091132 2.415567 3.486137 4.079520 3.704687 9 C 3.070842 3.445125 2.538206 3.455929 2.765965 10 H 3.445125 4.072361 2.824550 3.795776 2.619668 11 C 3.763605 3.852150 3.612726 4.500745 3.989407 12 H 4.532331 4.688148 4.482489 5.441499 4.696625 13 H 3.956519 3.747531 3.936554 4.675009 4.548189 14 C 2.538206 2.824551 1.551246 2.155662 2.170304 15 H 2.765965 2.619668 2.170304 2.495029 3.060737 16 H 3.455929 3.795776 2.155662 2.425012 2.495029 6 7 8 9 10 6 C 0.000000 7 H 1.074497 0.000000 8 H 1.073280 1.824384 0.000000 9 C 3.763606 3.956519 4.532331 0.000000 10 H 3.852150 3.747531 4.688148 1.076738 0.000000 11 C 4.391641 4.744004 4.926091 1.315606 2.072203 12 H 4.926091 5.165919 5.370121 2.091132 2.415567 13 H 4.744004 5.292953 5.165919 2.092238 3.041863 14 C 3.612726 3.936554 4.482489 1.508073 2.196237 15 H 3.989407 4.548189 4.696625 2.137802 3.073251 16 H 4.500745 4.675009 5.441499 2.130304 2.556569 11 12 13 14 15 11 C 0.000000 12 H 1.073280 0.000000 13 H 1.074497 1.824384 0.000000 14 C 2.505745 3.486137 2.765757 0.000000 15 H 2.633678 3.704687 2.445322 1.084927 0.000000 16 H 3.171344 4.079520 3.467700 1.086962 1.751062 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.462232 -0.109297 -0.468395 2 1 0 -1.339892 -0.212135 -1.533206 3 6 0 -0.760871 1.073614 0.150553 4 1 0 -1.187296 1.991449 -0.245968 5 1 0 -0.918713 1.078489 1.223925 6 6 0 -2.187397 -0.986010 0.192158 7 1 0 -2.329985 -0.918244 1.254994 8 1 0 -2.668182 -1.809403 -0.300589 9 6 0 1.462232 -0.109297 0.468395 10 1 0 1.339892 -0.212134 1.533206 11 6 0 2.187396 -0.986010 -0.192158 12 1 0 2.668182 -1.809403 0.300589 13 1 0 2.329984 -0.918245 -1.254994 14 6 0 0.760871 1.073614 -0.150553 15 1 0 0.918713 1.078489 -1.223926 16 1 0 1.187296 1.991449 0.245968 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7477770 2.1837426 1.7825007 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 218.7038457906 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\Part f and g\EXTRA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000485 0.000000 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=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) = -231.691665669 A.U. after 9 cycles NFock= 9 Conv=0.59D-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 -0.000033861 0.000024441 -0.000008719 2 1 -0.000071145 0.000028507 -0.000064561 3 6 -0.000180868 -0.000140382 -0.000090520 4 1 0.000072882 0.000001325 0.000049165 5 1 -0.000035580 0.000024386 0.000001995 6 6 0.000118902 0.000005709 -0.000014478 7 1 -0.000047945 0.000042470 0.000073420 8 1 -0.000019688 0.000013510 -0.000007921 9 6 0.000033965 0.000024329 0.000008734 10 1 0.000071124 0.000028492 0.000064570 11 6 -0.000119053 0.000005984 0.000014444 12 1 0.000019756 0.000013399 0.000007897 13 1 0.000047955 0.000042410 -0.000073415 14 6 0.000180897 -0.000140164 0.000090543 15 1 0.000035549 0.000024350 -0.000001990 16 1 -0.000072889 0.000001234 -0.000049165 ------------------------------------------------------------------- Cartesian Forces: Max 0.000180897 RMS 0.000066636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000266730 RMS 0.000073113 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 DE= -6.67D-06 DEPred=-4.93D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 4.65D-02 DXNew= 8.4853D-01 1.3935D-01 Trust test= 1.35D+00 RLast= 4.65D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 0 Eigenvalues --- 0.00137 0.00311 0.00662 0.01727 0.01858 Eigenvalues --- 0.03202 0.03202 0.03246 0.03511 0.04117 Eigenvalues --- 0.04338 0.05422 0.05523 0.09164 0.09237 Eigenvalues --- 0.12673 0.12768 0.15999 0.16000 0.16000 Eigenvalues --- 0.16000 0.16023 0.16094 0.21301 0.21965 Eigenvalues --- 0.22000 0.22617 0.28737 0.31563 0.31581 Eigenvalues --- 0.35190 0.35230 0.35410 0.35433 0.36315 Eigenvalues --- 0.36413 0.36610 0.36810 0.36812 0.37787 Eigenvalues --- 0.62983 0.65032 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 2 1 RFO step: Lambda=-8.61268058D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.13762 0.00453 -0.47949 0.33734 Iteration 1 RMS(Cart)= 0.00230070 RMS(Int)= 0.00000239 Iteration 2 RMS(Cart)= 0.00000310 RMS(Int)= 0.00000122 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000122 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R2 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R3 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R4 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 R5 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 R6 2.93143 -0.00021 -0.00073 0.00015 -0.00058 2.93085 R7 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R8 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R9 2.03474 0.00007 0.00026 -0.00010 0.00017 2.03491 R10 2.48614 0.00009 0.00029 -0.00017 0.00012 2.48625 R11 2.84984 0.00007 -0.00001 0.00037 0.00036 2.85021 R12 2.02820 0.00000 0.00000 0.00002 0.00002 2.02823 R13 2.03050 0.00007 0.00032 -0.00014 0.00018 2.03069 R14 2.05021 0.00000 0.00006 -0.00006 0.00001 2.05022 R15 2.05406 0.00002 0.00010 -0.00008 0.00002 2.05408 A1 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A2 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A3 2.18095 0.00005 -0.00010 0.00039 0.00030 2.18124 A4 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A5 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A6 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A7 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 A8 1.89024 0.00015 0.00066 0.00096 0.00162 1.89185 A9 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A10 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A11 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A12 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A13 2.08922 0.00000 0.00012 -0.00017 -0.00004 2.08917 A14 2.01302 -0.00005 -0.00003 -0.00022 -0.00025 2.01277 A15 2.18095 0.00005 -0.00010 0.00039 0.00030 2.18124 A16 2.12662 -0.00002 -0.00016 0.00006 -0.00011 2.12651 A17 2.12676 0.00002 0.00022 -0.00012 0.00010 2.12686 A18 2.02981 0.00000 -0.00006 0.00006 0.00000 2.02981 A19 1.95688 -0.00027 -0.00100 -0.00035 -0.00135 1.95553 A20 1.91214 0.00003 -0.00019 -0.00001 -0.00020 1.91194 A21 1.89024 0.00015 0.00066 0.00096 0.00161 1.89185 A22 1.91975 0.00008 0.00008 -0.00032 -0.00024 1.91951 A23 1.90728 0.00005 0.00035 -0.00005 0.00030 1.90758 A24 1.87553 -0.00004 0.00016 -0.00020 -0.00004 1.87549 D1 1.11330 0.00003 0.00290 0.00103 0.00393 1.11723 D2 -3.11487 0.00006 0.00335 0.00056 0.00392 -3.11095 D3 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D4 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 D5 0.02854 0.00003 0.00171 0.00109 0.00280 0.03134 D6 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D7 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D8 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D9 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D10 3.13807 0.00004 0.00046 0.00055 0.00101 3.13907 D11 -1.12205 0.00004 -0.00001 0.00152 0.00151 -1.12054 D12 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D13 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D14 3.05534 0.00004 -0.00026 0.00116 0.00089 3.05623 D15 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D16 0.94954 0.00004 -0.00051 0.00079 0.00028 0.94982 D17 1.01454 -0.00001 -0.00072 0.00086 0.00014 1.01468 D18 -3.13206 -0.00007 -0.00143 0.00021 -0.00123 -3.13328 D19 -1.09126 -0.00002 -0.00097 0.00050 -0.00047 -1.09173 D20 -0.00163 0.00000 -0.00126 0.00110 -0.00016 -0.00179 D21 3.13838 -0.00007 -0.00180 -0.00009 -0.00188 3.13650 D22 3.13807 0.00004 0.00046 0.00055 0.00100 3.13907 D23 -0.00510 -0.00004 -0.00008 -0.00064 -0.00072 -0.00582 D24 -0.98261 -0.00003 0.00248 0.00008 0.00256 -0.98005 D25 -3.11487 0.00006 0.00335 0.00056 0.00392 -3.11095 D26 1.11330 0.00003 0.00290 0.00103 0.00393 1.11723 D27 2.16080 -0.00006 0.00083 0.00061 0.00144 2.16224 D28 0.02854 0.00003 0.00171 0.00109 0.00280 0.03134 D29 -2.02648 0.00000 0.00125 0.00156 0.00281 -2.02367 Item Value Threshold Converged? Maximum Force 0.000267 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.008519 0.001800 NO RMS Displacement 0.002302 0.001200 NO Predicted change in Energy=-1.347036D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511819 0.109988 -0.257029 2 1 0 1.538282 0.214404 -1.328454 3 6 0 0.731762 -1.074282 0.256665 4 1 0 1.211547 -1.991570 -0.074853 5 1 0 0.735890 -1.078531 1.341580 6 6 0 2.137016 0.986638 0.499011 7 1 0 2.129496 0.918422 1.571411 8 1 0 2.680373 1.811330 0.078773 9 6 0 -1.511819 0.109987 0.257029 10 1 0 -1.538283 0.214402 1.328454 11 6 0 -2.137016 0.986636 -0.499010 12 1 0 -2.680374 1.811328 -0.078773 13 1 0 -2.129497 0.918420 -1.571410 14 6 0 -0.731761 -1.074283 -0.256665 15 1 0 -0.735889 -1.078531 -1.341580 16 1 0 -1.211545 -1.991571 0.074853 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076826 0.000000 3 C 1.508266 2.196312 0.000000 4 H 2.130703 2.558240 1.086974 0.000000 5 H 2.137801 3.073206 1.084932 1.751049 0.000000 6 C 1.315668 2.072306 2.506164 3.171046 2.634008 7 H 2.092434 3.042103 2.766421 3.467112 2.445972 8 H 2.091135 2.415540 3.486472 4.079595 3.704995 9 C 3.067025 3.439154 2.536956 3.455923 2.764239 10 H 3.439154 4.065023 2.821798 3.794357 2.616048 11 C 3.760461 3.846055 3.612246 4.501388 3.988267 12 H 4.527782 4.680698 4.481287 5.441424 4.694629 13 H 3.954787 3.742629 3.936943 4.676569 4.547941 14 C 2.536956 2.821798 1.550937 2.156598 2.169886 15 H 2.764239 2.616048 2.169886 2.496146 3.060307 16 H 3.455923 3.794357 2.156598 2.427712 2.496146 6 7 8 9 10 6 C 0.000000 7 H 1.074594 0.000000 8 H 1.073291 1.824477 0.000000 9 C 3.760461 3.954787 4.527782 0.000000 10 H 3.846055 3.742629 4.680698 1.076826 0.000000 11 C 4.389008 4.742829 4.921503 1.315668 2.072306 12 H 4.921503 5.162871 5.363061 2.091135 2.415540 13 H 4.742829 5.293047 5.162871 2.092434 3.042103 14 C 3.612246 3.936943 4.481287 1.508266 2.196312 15 H 3.988267 4.547941 4.694629 2.137801 3.073206 16 H 4.501388 4.676569 5.441424 2.130703 2.558240 11 12 13 14 15 11 C 0.000000 12 H 1.073291 0.000000 13 H 1.074594 1.824477 0.000000 14 C 2.506164 3.486472 2.766421 0.000000 15 H 2.634008 3.704995 2.445972 1.084932 0.000000 16 H 3.171046 4.079595 3.467112 1.086974 1.751049 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.460211 -0.109635 -0.468448 2 1 0 -1.334742 -0.214051 -1.532830 3 6 0 -0.760725 1.074635 0.150495 4 1 0 -1.188750 1.991922 -0.245600 5 1 0 -0.918388 1.078883 1.223901 6 6 0 -2.186135 -0.986285 0.191478 7 1 0 -2.330495 -0.918069 1.254144 8 1 0 -2.664534 -1.810977 -0.301443 9 6 0 1.460211 -0.109635 0.468448 10 1 0 1.334742 -0.214051 1.532830 11 6 0 2.186135 -0.986285 -0.191478 12 1 0 2.664533 -1.810977 0.301443 13 1 0 2.330495 -0.918069 -1.254144 14 6 0 0.760725 1.074635 -0.150495 15 1 0 0.918388 1.078883 -1.223901 16 1 0 1.188750 1.991922 0.245600 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7429698 2.1870269 1.7840761 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 218.7375894101 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\Part f and g\EXTRA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000189 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) = -231.691666993 A.U. after 8 cycles NFock= 8 Conv=0.59D-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 0.000021426 0.000030484 -0.000009440 2 1 -0.000006391 -0.000008948 -0.000002276 3 6 -0.000047439 -0.000021677 0.000011076 4 1 -0.000014036 0.000013092 -0.000010004 5 1 -0.000002214 -0.000001863 0.000010931 6 6 -0.000026283 0.000001764 0.000005410 7 1 0.000009110 -0.000002197 -0.000002251 8 1 0.000004038 -0.000010665 -0.000000974 9 6 -0.000021426 0.000030471 0.000009441 10 1 0.000006390 -0.000008948 0.000002276 11 6 0.000026273 0.000001766 -0.000005425 12 1 -0.000004039 -0.000010653 0.000000982 13 1 -0.000009109 -0.000002198 0.000002252 14 6 0.000047435 -0.000021662 -0.000011066 15 1 0.000002218 -0.000001863 -0.000010935 16 1 0.000014047 0.000013099 0.000010003 ------------------------------------------------------------------- Cartesian Forces: Max 0.000047439 RMS 0.000015797 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000057489 RMS 0.000010084 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= -1.32D-06 DEPred=-1.35D-06 R= 9.83D-01 TightC=F SS= 1.41D+00 RLast= 1.17D-02 DXNew= 8.4853D-01 3.5091D-02 Trust test= 9.83D-01 RLast= 1.17D-02 DXMaxT set to 5.05D-01 ITU= 1 1 1 1 0 Eigenvalues --- 0.00141 0.00309 0.00662 0.01727 0.01851 Eigenvalues --- 0.03202 0.03202 0.03238 0.03545 0.04125 Eigenvalues --- 0.04667 0.05421 0.05455 0.09181 0.09227 Eigenvalues --- 0.12633 0.12760 0.15960 0.16000 0.16000 Eigenvalues --- 0.16000 0.16008 0.16056 0.19917 0.21963 Eigenvalues --- 0.22000 0.22428 0.27939 0.31563 0.31574 Eigenvalues --- 0.35190 0.35269 0.35410 0.35448 0.36315 Eigenvalues --- 0.36398 0.36610 0.36812 0.36818 0.37553 Eigenvalues --- 0.62983 0.65039 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 2 1 RFO step: Lambda=-1.68054823D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.88876 0.14251 -0.00101 -0.07221 0.04194 Iteration 1 RMS(Cart)= 0.00082314 RMS(Int)= 0.00000033 Iteration 2 RMS(Cart)= 0.00000040 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R2 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R3 2.48625 -0.00001 0.00003 -0.00004 -0.00001 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 2.93085 -0.00006 -0.00007 -0.00015 -0.00022 2.93063 R7 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R8 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R9 2.03491 0.00000 0.00001 -0.00001 0.00000 2.03491 R10 2.48625 -0.00001 0.00003 -0.00004 -0.00001 2.48624 R11 2.85021 0.00001 -0.00004 0.00008 0.00005 2.85025 R12 2.02823 -0.00001 0.00000 -0.00001 -0.00001 2.02821 R13 2.03069 0.00000 0.00002 -0.00002 0.00000 2.03068 R14 2.05022 0.00001 0.00001 0.00002 0.00003 2.05025 R15 2.05408 -0.00001 0.00002 -0.00005 -0.00003 2.05405 A1 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A2 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A3 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A4 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A5 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A6 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A7 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 A8 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A9 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A10 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A11 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A12 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A13 2.08917 0.00001 0.00002 0.00004 0.00007 2.08924 A14 2.01277 -0.00001 0.00004 -0.00009 -0.00005 2.01272 A15 2.18124 0.00000 -0.00006 0.00005 -0.00001 2.18123 A16 2.12651 -0.00001 -0.00001 -0.00003 -0.00004 2.12648 A17 2.12686 0.00001 0.00002 0.00002 0.00004 2.12690 A18 2.02981 0.00000 -0.00001 0.00001 0.00000 2.02981 A19 1.95553 -0.00001 0.00005 -0.00010 -0.00005 1.95548 A20 1.91194 0.00001 0.00000 0.00006 0.00006 1.91201 A21 1.89185 -0.00001 -0.00011 0.00000 -0.00011 1.89175 A22 1.91951 0.00001 0.00002 0.00005 0.00007 1.91958 A23 1.90758 0.00000 0.00001 -0.00004 -0.00003 1.90755 A24 1.87549 0.00000 0.00002 0.00005 0.00006 1.87556 D1 1.11723 -0.00001 0.00069 -0.00013 0.00057 1.11779 D2 -3.11095 0.00000 0.00074 -0.00007 0.00066 -3.11029 D3 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D4 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 D5 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D6 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D7 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D8 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D9 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D10 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D11 -1.12054 -0.00001 0.00027 0.00030 0.00057 -1.11997 D12 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D13 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D14 3.05623 0.00000 0.00030 0.00042 0.00072 3.05695 D15 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D16 0.94982 0.00001 0.00033 0.00054 0.00087 0.95069 D17 1.01468 0.00000 0.00034 0.00034 0.00067 1.01535 D18 -3.13328 0.00000 0.00040 0.00037 0.00077 -3.13252 D19 -1.09173 0.00000 0.00036 0.00046 0.00082 -1.09091 D20 -0.00179 -0.00001 -0.00017 -0.00003 -0.00020 -0.00199 D21 3.13650 0.00001 -0.00003 0.00024 0.00021 3.13670 D22 3.13907 -0.00001 -0.00013 -0.00016 -0.00029 3.13879 D23 -0.00582 0.00001 0.00001 0.00011 0.00012 -0.00570 D24 -0.98005 0.00001 0.00079 -0.00003 0.00076 -0.97929 D25 -3.11095 0.00000 0.00074 -0.00007 0.00066 -3.11029 D26 1.11723 -0.00001 0.00069 -0.00013 0.00057 1.11779 D27 2.16224 0.00001 0.00075 0.00009 0.00084 2.16308 D28 0.03134 0.00000 0.00070 0.00005 0.00075 0.03208 D29 -2.02367 -0.00001 0.00066 -0.00001 0.00065 -2.02302 Item Value Threshold Converged? Maximum Force 0.000057 0.000450 YES RMS Force 0.000010 0.000300 YES Maximum Displacement 0.002397 0.001800 NO RMS Displacement 0.000823 0.001200 YES Predicted change in Energy=-3.554345D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511598 0.110357 -0.256784 2 1 0 1.537367 0.215416 -1.328164 3 6 0 0.731709 -1.074171 0.256641 4 1 0 1.211516 -1.991272 -0.075304 5 1 0 0.735914 -1.078811 1.341570 6 6 0 2.137442 0.986378 0.499436 7 1 0 2.130764 0.917382 1.571790 8 1 0 2.680837 1.811118 0.079361 9 6 0 -1.511598 0.110356 0.256784 10 1 0 -1.537367 0.215415 1.328164 11 6 0 -2.137443 0.986376 -0.499436 12 1 0 -2.680838 1.811116 -0.079361 13 1 0 -2.130765 0.917381 -1.571790 14 6 0 -0.731708 -1.074171 -0.256641 15 1 0 -0.735913 -1.078812 -1.341570 16 1 0 -1.211514 -1.991273 0.075304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508290 2.196298 0.000000 4 H 2.130687 2.558380 1.086957 0.000000 5 H 2.137882 3.073244 1.084947 1.751089 0.000000 6 C 1.315660 2.072341 2.506171 3.170814 2.634098 7 H 2.092448 3.042139 2.766452 3.466728 2.446098 8 H 2.091101 2.415557 3.486462 4.079338 3.705076 9 C 3.066507 3.437919 2.536834 3.455788 2.764451 10 H 3.437919 4.063259 2.821329 3.794146 2.615914 11 C 3.760557 3.845179 3.612414 4.501311 3.988794 12 H 4.527757 4.679639 4.481434 5.441378 4.695202 13 H 3.955672 3.742633 3.937410 4.676598 4.548659 14 C 2.536834 2.821329 1.550822 2.156403 2.169842 15 H 2.764451 2.615914 2.169842 2.495695 3.060313 16 H 3.455788 3.794146 2.156403 2.427706 2.495695 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.760557 3.955672 4.527757 0.000000 10 H 3.845179 3.742633 4.679639 1.076828 0.000000 11 C 4.390033 4.744716 4.922502 1.315660 2.072341 12 H 4.922502 5.164937 5.364024 2.091101 2.415557 13 H 4.744716 5.295538 5.164937 2.092448 3.042139 14 C 3.612414 3.937410 4.481434 1.508290 2.196298 15 H 3.988794 4.548659 4.695202 2.137882 3.073244 16 H 4.501311 4.676598 5.441378 2.130687 2.558380 11 12 13 14 15 11 C 0.000000 12 H 1.073284 0.000000 13 H 1.074592 1.824469 0.000000 14 C 2.506171 3.486462 2.766452 0.000000 15 H 2.634098 3.705076 2.446098 1.084947 0.000000 16 H 3.170814 4.079338 3.466728 1.086957 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459917 -0.109956 -0.468518 2 1 0 -1.333515 -0.215015 -1.532728 3 6 0 -0.760705 1.074571 0.150300 4 1 0 -1.188598 1.991672 -0.246322 5 1 0 -0.918699 1.079211 1.223671 6 6 0 -2.186662 -0.985977 0.191324 7 1 0 -2.332100 -0.916981 1.253791 8 1 0 -2.665005 -1.810717 -0.301554 9 6 0 1.459917 -0.109956 0.468518 10 1 0 1.333515 -0.215015 1.532728 11 6 0 2.186662 -0.985977 -0.191324 12 1 0 2.665005 -1.810717 0.301554 13 1 0 2.332100 -0.916981 -1.253791 14 6 0 0.760705 1.074571 -0.150300 15 1 0 0.918699 1.079212 -1.223671 16 1 0 1.188598 1.991672 0.246322 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446583 2.1866101 1.7839108 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 218.7382874535 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: "\\icnas4.cc.ic.ac.uk\rp2513\Desktop\Y3 Computational\Day2\Part f and g\EXTRA.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000081 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=0.47D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000014628 0.000007108 0.000002989 2 1 -0.000003531 -0.000002596 0.000001130 3 6 -0.000009279 -0.000004947 -0.000002037 4 1 0.000004072 0.000001322 -0.000000556 5 1 0.000001419 0.000001256 -0.000002363 6 6 0.000005296 -0.000006969 -0.000000131 7 1 -0.000002302 0.000001717 -0.000001496 8 1 -0.000002851 0.000003112 0.000000023 9 6 -0.000014623 0.000007107 -0.000002990 10 1 0.000003530 -0.000002596 -0.000001129 11 6 -0.000005293 -0.000006969 0.000000128 12 1 0.000002849 0.000003111 -0.000000021 13 1 0.000002302 0.000001717 0.000001496 14 6 0.000009275 -0.000004950 0.000002039 15 1 -0.000001418 0.000001257 0.000002362 16 1 -0.000004074 0.000001322 0.000000555 ------------------------------------------------------------------- Cartesian Forces: Max 0.000014628 RMS 0.000004749 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000010277 RMS 0.000003236 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 1 2 3 4 5 6 DE= -2.76D-08 DEPred=-3.55D-08 R= 7.78D-01 Trust test= 7.78D-01 RLast= 3.39D-03 DXMaxT set to 5.05D-01 ITU= 0 1 1 1 1 0 Eigenvalues --- 0.00141 0.00312 0.00662 0.01727 0.01848 Eigenvalues --- 0.03202 0.03202 0.03271 0.03732 0.04125 Eigenvalues --- 0.04984 0.05421 0.05443 0.09226 0.09390 Eigenvalues --- 0.12665 0.12760 0.15445 0.16000 0.16000 Eigenvalues --- 0.16000 0.16007 0.16089 0.20603 0.21963 Eigenvalues --- 0.22000 0.22801 0.28647 0.31563 0.32100 Eigenvalues --- 0.35190 0.35284 0.35410 0.35715 0.36315 Eigenvalues --- 0.36412 0.36610 0.36812 0.36876 0.37725 Eigenvalues --- 0.62983 0.65009 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 2 RFO step: Lambda=-1.61031205D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.84594 0.15558 -0.00228 0.00474 -0.00398 Iteration 1 RMS(Cart)= 0.00009062 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R2 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 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 2.93063 0.00001 0.00002 -0.00002 0.00000 2.93063 R7 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R8 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R9 2.03491 0.00000 0.00000 0.00000 0.00000 2.03491 R10 2.48624 0.00000 0.00000 0.00000 0.00000 2.48623 R11 2.85025 0.00001 -0.00001 0.00003 0.00002 2.85028 R12 2.02821 0.00000 0.00000 0.00000 0.00000 2.02821 R13 2.03068 0.00000 0.00000 0.00000 0.00000 2.03068 R14 2.05025 0.00000 0.00000 0.00000 0.00000 2.05025 R15 2.05405 0.00000 0.00001 -0.00001 0.00000 2.05405 A1 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A2 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A3 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A4 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A5 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A6 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A7 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 A8 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A9 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A10 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A11 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A12 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A13 2.08924 0.00000 -0.00001 0.00003 0.00002 2.08926 A14 2.01272 -0.00001 0.00001 -0.00004 -0.00003 2.01269 A15 2.18123 0.00000 0.00000 0.00001 0.00001 2.18124 A16 2.12648 0.00000 0.00001 -0.00001 0.00000 2.12648 A17 2.12690 0.00000 -0.00001 0.00001 0.00000 2.12690 A18 2.02981 0.00000 0.00000 0.00000 0.00000 2.02980 A19 1.95548 0.00001 0.00002 0.00002 0.00004 1.95552 A20 1.91201 0.00000 -0.00001 0.00002 0.00001 1.91201 A21 1.89175 0.00000 0.00001 0.00000 0.00000 1.89175 A22 1.91958 0.00000 -0.00002 0.00000 -0.00001 1.91956 A23 1.90755 -0.00001 0.00001 -0.00005 -0.00004 1.90750 A24 1.87556 0.00000 -0.00001 0.00001 0.00000 1.87556 D1 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D2 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D3 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D4 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 D5 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D6 2.16308 0.00000 0.00007 0.00001 0.00007 2.16316 D7 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D8 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D9 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D10 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D11 -1.11997 0.00000 0.00008 -0.00011 -0.00002 -1.11999 D12 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D13 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D14 3.05695 0.00000 0.00006 -0.00006 0.00000 3.05695 D15 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D16 0.95069 0.00000 0.00003 -0.00001 0.00002 0.95071 D17 1.01535 0.00000 0.00007 -0.00008 -0.00001 1.01534 D18 -3.13252 0.00000 0.00006 -0.00005 0.00001 -3.13251 D19 -1.09091 0.00000 0.00004 -0.00003 0.00001 -1.09090 D20 -0.00199 0.00000 0.00003 0.00001 0.00004 -0.00196 D21 3.13670 0.00000 -0.00004 -0.00004 -0.00008 3.13662 D22 3.13879 0.00000 0.00003 0.00007 0.00010 3.13889 D23 -0.00570 0.00000 -0.00004 0.00002 -0.00002 -0.00572 D24 -0.97929 0.00000 0.00007 0.00007 0.00014 -0.97915 D25 -3.11029 0.00000 0.00008 0.00003 0.00011 -3.11018 D26 1.11779 0.00000 0.00010 0.00004 0.00014 1.11793 D27 2.16308 0.00000 0.00007 0.00001 0.00007 2.16316 D28 0.03208 0.00000 0.00008 -0.00003 0.00005 0.03213 D29 -2.02302 0.00000 0.00009 -0.00002 0.00008 -2.02294 Item Value Threshold Converged? Maximum Force 0.000010 0.000450 YES RMS Force 0.000003 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000091 0.001200 YES Predicted change in Energy=-2.410514D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0768 -DE/DX = 0.0 ! ! R2 R(1,3) 1.5083 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3157 -DE/DX = 0.0 ! ! R4 R(3,4) 1.087 -DE/DX = 0.0 ! ! R5 R(3,5) 1.0849 -DE/DX = 0.0 ! ! R6 R(3,14) 1.5508 -DE/DX = 0.0 ! ! R7 R(6,7) 1.0746 -DE/DX = 0.0 ! ! R8 R(6,8) 1.0733 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0768 -DE/DX = 0.0 ! ! R10 R(9,11) 1.3157 -DE/DX = 0.0 ! ! R11 R(9,14) 1.5083 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0733 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0746 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0849 -DE/DX = 0.0 ! ! R15 R(14,16) 1.087 -DE/DX = 0.0 ! ! A1 A(2,1,3) 115.3201 -DE/DX = 0.0 ! ! A2 A(2,1,6) 119.7048 -DE/DX = 0.0 ! ! A3 A(3,1,6) 124.9751 -DE/DX = 0.0 ! ! A4 A(1,3,4) 109.2943 -DE/DX = 0.0 ! ! A5 A(1,3,5) 109.9836 -DE/DX = 0.0 ! ! A6 A(1,3,14) 112.0405 -DE/DX = 0.0 ! ! A7 A(4,3,5) 107.4615 -DE/DX = 0.0 ! ! A8 A(4,3,14) 108.389 -DE/DX = 0.0 ! ! A9 A(5,3,14) 109.5498 -DE/DX = 0.0 ! ! A10 A(1,6,7) 121.8623 -DE/DX = 0.0 ! ! A11 A(1,6,8) 121.8382 -DE/DX = 0.0 ! ! A12 A(7,6,8) 116.2993 -DE/DX = 0.0 ! ! A13 A(10,9,11) 119.7048 -DE/DX = 0.0 ! ! A14 A(10,9,14) 115.3201 -DE/DX = 0.0 ! ! A15 A(11,9,14) 124.9751 -DE/DX = 0.0 ! ! A16 A(9,11,12) 121.8382 -DE/DX = 0.0 ! ! A17 A(9,11,13) 121.8623 -DE/DX = 0.0 ! ! A18 A(12,11,13) 116.2993 -DE/DX = 0.0 ! ! A19 A(3,14,9) 112.0405 -DE/DX = 0.0 ! ! A20 A(3,14,15) 109.5498 -DE/DX = 0.0 ! ! A21 A(3,14,16) 108.389 -DE/DX = 0.0 ! ! A22 A(9,14,15) 109.9836 -DE/DX = 0.0 ! ! A23 A(9,14,16) 109.2943 -DE/DX = 0.0 ! ! A24 A(15,14,16) 107.4615 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) 64.0448 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -178.2065 -DE/DX = 0.0 ! ! D3 D(2,1,3,14) -56.1091 -DE/DX = 0.0 ! ! D4 D(6,1,3,4) -115.9105 -DE/DX = 0.0 ! ! D5 D(6,1,3,5) 1.8382 -DE/DX = 0.0 ! ! D6 D(6,1,3,14) 123.9356 -DE/DX = 0.0 ! ! D7 D(2,1,6,7) 179.7198 -DE/DX = 0.0 ! ! D8 D(2,1,6,8) -0.1143 -DE/DX = 0.0 ! ! D9 D(3,1,6,7) -0.3267 -DE/DX = 0.0 ! ! D10 D(3,1,6,8) 179.8392 -DE/DX = 0.0 ! ! D11 D(1,3,14,9) -64.1694 -DE/DX = 0.0 ! ! D12 D(1,3,14,15) 58.1754 -DE/DX = 0.0 ! ! D13 D(1,3,14,16) 175.1506 -DE/DX = 0.0 ! ! D14 D(4,3,14,9) 175.1506 -DE/DX = 0.0 ! ! D15 D(4,3,14,15) -62.5047 -DE/DX = 0.0 ! ! D16 D(4,3,14,16) 54.4705 -DE/DX = 0.0 ! ! D17 D(5,3,14,9) 58.1754 -DE/DX = 0.0 ! ! D18 D(5,3,14,15) -179.4799 -DE/DX = 0.0 ! ! D19 D(5,3,14,16) -62.5047 -DE/DX = 0.0 ! ! D20 D(10,9,11,12) -0.1143 -DE/DX = 0.0 ! ! D21 D(10,9,11,13) 179.7198 -DE/DX = 0.0 ! ! D22 D(14,9,11,12) 179.8392 -DE/DX = 0.0 ! ! D23 D(14,9,11,13) -0.3267 -DE/DX = 0.0 ! ! D24 D(10,9,14,3) -56.1091 -DE/DX = 0.0 ! ! D25 D(10,9,14,15) -178.2065 -DE/DX = 0.0 ! ! D26 D(10,9,14,16) 64.0448 -DE/DX = 0.0 ! ! D27 D(11,9,14,3) 123.9356 -DE/DX = 0.0 ! ! D28 D(11,9,14,15) 1.8382 -DE/DX = 0.0 ! ! D29 D(11,9,14,16) -115.9105 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.511598 0.110357 -0.256784 2 1 0 1.537367 0.215416 -1.328164 3 6 0 0.731709 -1.074171 0.256641 4 1 0 1.211516 -1.991272 -0.075304 5 1 0 0.735914 -1.078811 1.341570 6 6 0 2.137442 0.986378 0.499436 7 1 0 2.130764 0.917382 1.571790 8 1 0 2.680837 1.811118 0.079361 9 6 0 -1.511598 0.110356 0.256784 10 1 0 -1.537367 0.215415 1.328164 11 6 0 -2.137443 0.986376 -0.499436 12 1 0 -2.680838 1.811116 -0.079361 13 1 0 -2.130765 0.917381 -1.571790 14 6 0 -0.731708 -1.074171 -0.256641 15 1 0 -0.735913 -1.078812 -1.341570 16 1 0 -1.211514 -1.991273 0.075304 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076828 0.000000 3 C 1.508290 2.196298 0.000000 4 H 2.130687 2.558380 1.086957 0.000000 5 H 2.137882 3.073244 1.084947 1.751089 0.000000 6 C 1.315660 2.072341 2.506171 3.170814 2.634098 7 H 2.092448 3.042139 2.766452 3.466728 2.446098 8 H 2.091101 2.415557 3.486462 4.079338 3.705076 9 C 3.066507 3.437919 2.536834 3.455788 2.764451 10 H 3.437919 4.063259 2.821329 3.794146 2.615914 11 C 3.760557 3.845179 3.612414 4.501311 3.988794 12 H 4.527757 4.679639 4.481434 5.441378 4.695202 13 H 3.955672 3.742633 3.937410 4.676598 4.548659 14 C 2.536834 2.821329 1.550822 2.156403 2.169842 15 H 2.764451 2.615914 2.169842 2.495695 3.060313 16 H 3.455788 3.794146 2.156403 2.427706 2.495695 6 7 8 9 10 6 C 0.000000 7 H 1.074592 0.000000 8 H 1.073284 1.824469 0.000000 9 C 3.760557 3.955672 4.527757 0.000000 10 H 3.845179 3.742633 4.679639 1.076828 0.000000 11 C 4.390033 4.744716 4.922502 1.315660 2.072341 12 H 4.922502 5.164937 5.364024 2.091101 2.415557 13 H 4.744716 5.295538 5.164937 2.092448 3.042139 14 C 3.612414 3.937410 4.481434 1.508290 2.196298 15 H 3.988794 4.548659 4.695202 2.137882 3.073244 16 H 4.501311 4.676598 5.441378 2.130687 2.558380 11 12 13 14 15 11 C 0.000000 12 H 1.073284 0.000000 13 H 1.074592 1.824469 0.000000 14 C 2.506171 3.486462 2.766452 0.000000 15 H 2.634098 3.705076 2.446098 1.084947 0.000000 16 H 3.170814 4.079338 3.466728 1.086957 1.751089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.459917 -0.109956 -0.468518 2 1 0 -1.333515 -0.215015 -1.532728 3 6 0 -0.760705 1.074571 0.150300 4 1 0 -1.188598 1.991672 -0.246322 5 1 0 -0.918699 1.079211 1.223671 6 6 0 -2.186662 -0.985977 0.191324 7 1 0 -2.332100 -0.916981 1.253791 8 1 0 -2.665005 -1.810717 -0.301554 9 6 0 1.459917 -0.109956 0.468518 10 1 0 1.333515 -0.215015 1.532728 11 6 0 2.186662 -0.985977 -0.191324 12 1 0 2.665005 -1.810717 0.301554 13 1 0 2.332100 -0.916981 -1.253791 14 6 0 0.760705 1.074571 -0.150300 15 1 0 0.918699 1.079212 -1.223671 16 1 0 1.188598 1.991672 0.246322 --------------------------------------------------------------------- Rotational constants (GHZ): 5.7446583 2.1866101 1.7839108 ********************************************************************** 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 -- 1.72967 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 5.266748 0.398152 0.267077 -0.048813 -0.050528 0.549010 2 H 0.398152 0.461019 -0.041260 -0.000154 0.002267 -0.040205 3 C 0.267077 -0.041260 5.458653 0.387702 0.391223 -0.078349 4 H -0.048813 -0.000154 0.387702 0.503809 -0.023223 0.000533 5 H -0.050528 0.002267 0.391223 -0.023223 0.501007 0.001954 6 C 0.549010 -0.040205 -0.078349 0.000533 0.001954 5.187656 7 H -0.055068 0.002328 -0.001964 0.000080 0.002358 0.399978 8 H -0.051146 -0.002165 0.002631 -0.000064 0.000056 0.396374 9 C 0.001762 0.000186 -0.090307 0.003923 -0.001258 0.000696 10 H 0.000186 0.000019 -0.000404 -0.000024 0.001946 0.000060 11 C 0.000696 0.000060 0.000848 -0.000049 0.000080 -0.000064 12 H 0.000006 0.000001 -0.000071 0.000001 0.000001 0.000004 13 H 0.000027 0.000028 0.000001 0.000000 0.000004 0.000000 14 C -0.090307 -0.000404 0.248416 -0.045026 -0.041200 0.000848 15 H -0.001258 0.001946 -0.041200 -0.001294 0.002908 0.000080 16 H 0.003923 -0.000024 -0.045026 -0.001409 -0.001294 -0.000049 7 8 9 10 11 12 1 C -0.055068 -0.051146 0.001762 0.000186 0.000696 0.000006 2 H 0.002328 -0.002165 0.000186 0.000019 0.000060 0.000001 3 C -0.001964 0.002631 -0.090307 -0.000404 0.000848 -0.000071 4 H 0.000080 -0.000064 0.003923 -0.000024 -0.000049 0.000001 5 H 0.002358 0.000056 -0.001258 0.001946 0.000080 0.000001 6 C 0.399978 0.396374 0.000696 0.000060 -0.000064 0.000004 7 H 0.472004 -0.021818 0.000027 0.000028 0.000000 0.000000 8 H -0.021818 0.467188 0.000006 0.000001 0.000004 0.000000 9 C 0.000027 0.000006 5.266748 0.398152 0.549010 -0.051146 10 H 0.000028 0.000001 0.398152 0.461019 -0.040205 -0.002165 11 C 0.000000 0.000004 0.549010 -0.040205 5.187656 0.396374 12 H 0.000000 0.000000 -0.051146 -0.002165 0.396374 0.467188 13 H 0.000000 0.000000 -0.055068 0.002328 0.399978 -0.021818 14 C 0.000001 -0.000071 0.267077 -0.041260 -0.078349 0.002631 15 H 0.000004 0.000001 -0.050528 0.002267 0.001954 0.000056 16 H 0.000000 0.000001 -0.048813 -0.000154 0.000533 -0.000064 13 14 15 16 1 C 0.000027 -0.090307 -0.001258 0.003923 2 H 0.000028 -0.000404 0.001946 -0.000024 3 C 0.000001 0.248416 -0.041200 -0.045026 4 H 0.000000 -0.045026 -0.001294 -0.001409 5 H 0.000004 -0.041200 0.002908 -0.001294 6 C 0.000000 0.000848 0.000080 -0.000049 7 H 0.000000 0.000001 0.000004 0.000000 8 H 0.000000 -0.000071 0.000001 0.000001 9 C -0.055068 0.267077 -0.050528 -0.048813 10 H 0.002328 -0.041260 0.002267 -0.000154 11 C 0.399978 -0.078349 0.001954 0.000533 12 H -0.021818 0.002631 0.000056 -0.000064 13 H 0.472004 -0.001964 0.002358 0.000080 14 C -0.001964 5.458653 0.391223 0.387702 15 H 0.002358 0.391223 0.501007 -0.023223 16 H 0.000080 0.387702 -0.023223 0.503809 Mulliken charges: 1 1 C -0.190465 2 H 0.218208 3 C -0.457970 4 H 0.224008 5 H 0.213698 6 C -0.418525 7 H 0.202042 8 H 0.209003 9 C -0.190465 10 H 0.218208 11 C -0.418525 12 H 0.209003 13 H 0.202042 14 C -0.457970 15 H 0.213698 16 H 0.224008 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.027743 3 C -0.020263 6 C -0.007480 9 C 0.027743 11 C -0.007480 14 C -0.020263 Electronic spatial extent (au): = 735.8181 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= 1.2403 ZZZ= 0.0000 XYY= 0.0000 XXY= -8.2178 XXZ= 0.0000 XZZ= 0.0000 YZZ= -0.8673 YYZ= 0.0000 XYZ= -0.3099 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -712.1546 YYYY= -250.2974 ZZZZ= -92.9469 XXXY= 0.0000 XXXZ= -8.4501 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -3.2492 ZZZY= 0.0000 XXYY= -136.6653 XXZZ= -121.0232 YYZZ= -59.6704 XXYZ= 0.0000 YYXZ= 3.8721 ZZXY= 0.0000 N-N= 2.187382874535D+02 E-N=-9.757276549397D+02 KE= 2.312793205908D+02 1|1| IMPERIAL COLLEGE-CHWS-280|FOpt|RHF|3-21G|C6H10|RP2513|25-Jan-2016 |0||# opt hf/3-21g geom=connectivity integral=grid=ultrafine||Title Ca rd Required||0,1|C,1.5115980019,0.1103569541,-0.2567837984|H,1.5373667 059,0.2154160042,-1.3281644382|C,0.7317088305,-1.0741705848,0.25664107 19|H,1.2115157657,-1.9912717122,-0.0753037098|H,0.7359142069,-1.078811 0194,1.3415696973|C,2.1374422651,0.9863776486,0.499435835|H,2.13076428 07,0.9173824967,1.5717898592|H,2.6808367619,1.8111182581,0.0793610279| C,-1.5115982379,0.1103557418,0.2567838029|H,-1.5373670046,0.2154147646 ,1.3281644432|C,-2.1374432029,0.9863759452,-0.4994358197|H,-2.68083833 33,1.8111161385,-0.0793610185|H,-2.130765159,0.9173808094,-1.571789845 5|C,-0.7317081026,-1.0741711649,-0.2566410878|H,-0.7359134894,-1.07881 15948,-1.3415697121|H,-1.2115142889,-1.9912726851,0.0753036924||Versio n=EM64W-G09RevD.01|State=1-A|HF=-231.691667|RMSD=4.744e-009|RMSF=4.749 e-006|Dipole=0.,-0.1497263,0.|Quadrupole=-2.2073342,0.3270818,1.880252 5,-0.0000011,-0.1181144,0.|PG=C01 [X(C6H10)]||@ ... IT CAN BE VERY DIFFICULT, IN THESE COMPLEX TIMES, TO UNDERSTAND JUST HOW SCIENTISTS DO WHAT THEY DO. DON MOSER IN THE FEBRUARY 1979 SMITHSONIAN Job cpu time: 0 days 0 hours 0 minutes 25.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Jan 25 14:28:09 2016.