Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 1556. 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 03-Dec-2013 ****************************************** %chk=\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\AN NYGAUCHE1ST HF321G.chk Default route: MaxDisk=10GB -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.37221 -1.03913 0.82608 H -0.74214 -0.669 1.60769 H -1.96895 -1.91235 0.98825 C -1.41443 -0.40196 -0.36924 H -2.0445 -0.7721 -1.15085 C -0.55557 0.85482 -0.60263 H 0.33382 0.79396 -0.01086 H -0.29164 0.9193 -1.63756 C -1.35661 2.10636 -0.1982 H -0.75987 2.97957 -0.36036 H -2.246 2.16721 -0.78997 C -1.73647 2.01354 1.29133 H -2.65657 1.55048 1.58096 C -0.90539 2.51836 2.23528 H -1.16932 2.45387 3.27022 H 0.01471 2.98142 1.94565 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.3552 estimate D2E/DX2 ! ! R4 R(4,5) 1.07 estimate D2E/DX2 ! ! R5 R(4,6) 1.54 estimate D2E/DX2 ! ! R6 R(6,7) 1.07 estimate D2E/DX2 ! ! R7 R(6,8) 1.07 estimate D2E/DX2 ! ! R8 R(6,9) 1.54 estimate D2E/DX2 ! ! R9 R(9,10) 1.07 estimate D2E/DX2 ! ! R10 R(9,11) 1.07 estimate D2E/DX2 ! ! R11 R(9,12) 1.54 estimate D2E/DX2 ! ! R12 R(12,13) 1.07 estimate D2E/DX2 ! ! R13 R(12,14) 1.3552 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 120.0 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0 estimate D2E/DX2 ! ! A4 A(1,4,5) 120.0 estimate D2E/DX2 ! ! A5 A(1,4,6) 120.0 estimate D2E/DX2 ! ! A6 A(5,4,6) 120.0 estimate D2E/DX2 ! ! A7 A(4,6,7) 109.4712 estimate D2E/DX2 ! ! A8 A(4,6,8) 109.4712 estimate D2E/DX2 ! ! A9 A(4,6,9) 109.4712 estimate D2E/DX2 ! ! A10 A(7,6,8) 109.4712 estimate D2E/DX2 ! ! A11 A(7,6,9) 109.4712 estimate D2E/DX2 ! ! A12 A(8,6,9) 109.4712 estimate D2E/DX2 ! ! A13 A(6,9,10) 109.4712 estimate D2E/DX2 ! ! A14 A(6,9,11) 109.4712 estimate D2E/DX2 ! ! A15 A(6,9,12) 109.4712 estimate D2E/DX2 ! ! A16 A(10,9,11) 109.4712 estimate D2E/DX2 ! ! A17 A(10,9,12) 109.4712 estimate D2E/DX2 ! ! A18 A(11,9,12) 109.4712 estimate D2E/DX2 ! ! A19 A(9,12,13) 120.0 estimate D2E/DX2 ! ! A20 A(9,12,14) 120.0 estimate D2E/DX2 ! ! A21 A(13,12,14) 120.0 estimate D2E/DX2 ! ! A22 A(12,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -179.9999 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 0.0001 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 30.0 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 150.0 estimate D2E/DX2 ! ! D7 D(1,4,6,9) -90.0 estimate D2E/DX2 ! ! D8 D(5,4,6,7) -150.0 estimate D2E/DX2 ! ! D9 D(5,4,6,8) -30.0 estimate D2E/DX2 ! ! D10 D(5,4,6,9) 90.0 estimate D2E/DX2 ! ! D11 D(4,6,9,10) -180.0 estimate D2E/DX2 ! ! D12 D(4,6,9,11) -60.0 estimate D2E/DX2 ! ! D13 D(4,6,9,12) 60.0 estimate D2E/DX2 ! ! D14 D(7,6,9,10) 60.0 estimate D2E/DX2 ! ! D15 D(7,6,9,11) 180.0 estimate D2E/DX2 ! ! D16 D(7,6,9,12) -60.0 estimate D2E/DX2 ! ! D17 D(8,6,9,10) -60.0 estimate D2E/DX2 ! ! D18 D(8,6,9,11) 60.0 estimate D2E/DX2 ! ! D19 D(8,6,9,12) 180.0 estimate D2E/DX2 ! ! D20 D(6,9,12,13) -90.0 estimate D2E/DX2 ! ! D21 D(6,9,12,14) 90.0 estimate D2E/DX2 ! ! D22 D(10,9,12,13) 150.0 estimate D2E/DX2 ! ! D23 D(10,9,12,14) -30.0 estimate D2E/DX2 ! ! D24 D(11,9,12,13) 30.0 estimate D2E/DX2 ! ! D25 D(11,9,12,14) -150.0 estimate D2E/DX2 ! ! D26 D(9,12,14,15) 180.0 estimate D2E/DX2 ! ! D27 D(9,12,14,16) 0.0 estimate D2E/DX2 ! ! D28 D(13,12,14,15) 0.0 estimate D2E/DX2 ! ! D29 D(13,12,14,16) -180.0 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 -1.372213 -1.039131 0.826084 2 1 0 -0.742144 -0.668995 1.607693 3 1 0 -1.968954 -1.912346 0.988245 4 6 0 -1.414426 -0.401960 -0.369239 5 1 0 -2.044496 -0.772095 -1.150848 6 6 0 -0.555565 0.854816 -0.602630 7 1 0 0.333820 0.793964 -0.010861 8 1 0 -0.291639 0.919305 -1.637562 9 6 0 -1.356611 2.106360 -0.198198 10 1 0 -0.759870 2.979575 -0.360359 11 1 0 -2.245996 2.167212 -0.789967 12 6 0 -1.736467 2.013545 1.291331 13 1 0 -2.656567 1.550480 1.580962 14 6 0 -0.905394 2.518358 2.235285 15 1 0 -1.169321 2.453870 3.270217 16 1 0 0.014706 2.981423 1.945653 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.853294 0.000000 4 C 1.355200 2.105120 2.105120 0.000000 5 H 2.105120 3.052261 2.425200 1.070000 0.000000 6 C 2.509019 2.691159 3.490808 1.540000 2.272510 7 H 2.640315 2.432624 3.691219 2.148263 3.067328 8 H 3.327561 3.641061 4.210284 2.148263 2.483995 9 C 3.308098 3.367700 4.234691 2.514809 3.109057 10 H 4.234691 4.145552 5.216465 3.444314 4.043534 11 H 3.695370 4.006796 4.458877 2.732978 2.968226 12 C 3.109335 2.878330 3.944430 2.948875 3.717379 13 H 2.987557 2.931178 3.579845 3.026256 3.637551 14 C 3.854802 3.252652 4.724130 3.946000 4.857008 15 H 4.268021 3.563531 4.991057 4.632654 5.542436 16 H 4.397935 3.743339 5.366611 4.341477 5.283704 6 7 8 9 10 6 C 0.000000 7 H 1.070000 0.000000 8 H 1.070000 1.747303 0.000000 9 C 1.540000 2.148263 2.148263 0.000000 10 H 2.148263 2.468846 2.468846 1.070000 0.000000 11 H 2.148263 3.024610 2.468846 1.070000 1.747303 12 C 2.514809 2.732978 3.444314 1.540000 2.148263 13 H 3.109057 3.471114 4.043534 2.272510 3.067328 14 C 3.308098 3.091012 4.234691 2.509019 2.640315 15 H 4.234691 3.972428 5.216465 3.490808 3.691218 16 H 3.367701 2.952076 4.145553 2.691159 2.432624 11 12 13 14 15 11 H 0.000000 12 C 2.148263 0.000000 13 H 2.483995 1.070000 0.000000 14 C 3.327561 1.355200 2.105120 0.000000 15 H 4.210284 2.105120 2.425200 1.070000 0.000000 16 H 3.641061 2.105120 3.052261 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.668558 -1.245053 0.089337 2 1 0 0.941851 -1.660393 0.755887 3 1 0 2.381548 -1.883065 -0.389708 4 6 0 1.685929 0.089064 -0.148147 5 1 0 2.412635 0.504404 -0.814698 6 6 0 0.659756 1.007325 0.541320 7 1 0 0.390615 0.592315 1.490124 8 1 0 1.088691 1.977013 0.684912 9 6 0 -0.596404 1.127264 -0.341448 10 1 0 -1.309394 1.765277 0.137597 11 1 0 -0.327263 1.542274 -1.290253 12 6 0 -1.213750 -0.268362 -0.548113 13 1 0 -0.907364 -0.871472 -1.377141 14 6 0 -2.145066 -0.732650 0.320020 15 1 0 -2.574002 -1.702338 0.176427 16 1 0 -2.451452 -0.129541 1.149047 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4511602 2.5484459 1.9996011 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 221.8991551849 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= 1.11D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723630. 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) = -231.681011983 A.U. after 12 cycles NFock= 12 Conv=0.53D-08 -V/T= 2.0024 ********************************************************************** 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 -- -11.17473 -11.17417 -11.16516 -11.16442 -11.15721 Alpha occ. eigenvalues -- -11.15673 -1.09587 -1.03279 -0.96886 -0.86203 Alpha occ. eigenvalues -- -0.76445 -0.74543 -0.65674 -0.63879 -0.59199 Alpha occ. eigenvalues -- -0.57649 -0.54925 -0.53311 -0.50949 -0.47363 Alpha occ. eigenvalues -- -0.46209 -0.34958 -0.34932 Alpha virt. eigenvalues -- 0.17092 0.19128 0.28945 0.29766 0.30683 Alpha virt. eigenvalues -- 0.32439 0.34368 0.36303 0.36703 0.37545 Alpha virt. eigenvalues -- 0.38302 0.38629 0.45026 0.48993 0.50681 Alpha virt. eigenvalues -- 0.57114 0.57500 0.86732 0.88804 0.93068 Alpha virt. eigenvalues -- 0.95767 0.98673 1.01478 1.03299 1.04499 Alpha virt. eigenvalues -- 1.06587 1.08023 1.09530 1.10016 1.15765 Alpha virt. eigenvalues -- 1.18918 1.21277 1.30550 1.32073 1.35215 Alpha virt. eigenvalues -- 1.35902 1.37404 1.40241 1.40585 1.45197 Alpha virt. eigenvalues -- 1.46076 1.48554 1.58326 1.63599 1.69977 Alpha virt. eigenvalues -- 1.76321 1.77885 1.99740 2.09288 2.36681 Alpha virt. eigenvalues -- 2.51957 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.231702 0.396629 0.393456 0.526300 -0.040269 -0.089498 2 H 0.396629 0.447794 -0.018188 -0.052057 0.001899 -0.002345 3 H 0.393456 -0.018188 0.467457 -0.051435 -0.001376 0.002529 4 C 0.526300 -0.052057 -0.051435 5.317185 0.400628 0.281819 5 H -0.040269 0.001899 -0.001376 0.400628 0.446611 -0.030747 6 C -0.089498 -0.002345 0.002529 0.281819 -0.030747 5.451517 7 H -0.000423 0.001612 0.000055 -0.044339 0.001596 0.393328 8 H 0.002723 0.000088 -0.000053 -0.042073 -0.001476 0.384242 9 C 0.000027 -0.000060 -0.000069 -0.098916 0.001028 0.236508 10 H -0.000049 0.000004 0.000001 0.004156 -0.000035 -0.041278 11 H 0.000390 0.000026 0.000002 -0.000809 0.000451 -0.044948 12 C -0.004584 0.002862 0.000096 -0.007230 0.000030 -0.097587 13 H 0.000985 -0.000099 0.000019 0.001866 0.000009 0.000554 14 C -0.000809 0.001705 0.000013 -0.000026 -0.000001 0.000895 15 H 0.000004 0.000034 0.000000 -0.000005 0.000000 -0.000049 16 H -0.000004 0.000009 0.000000 -0.000007 0.000000 0.000201 7 8 9 10 11 12 1 C -0.000423 0.002723 0.000027 -0.000049 0.000390 -0.004584 2 H 0.001612 0.000088 -0.000060 0.000004 0.000026 0.002862 3 H 0.000055 -0.000053 -0.000069 0.000001 0.000002 0.000096 4 C -0.044339 -0.042073 -0.098916 0.004156 -0.000809 -0.007230 5 H 0.001596 -0.001476 0.001028 -0.000035 0.000451 0.000030 6 C 0.393328 0.384242 0.236508 -0.041278 -0.044948 -0.097587 7 H 0.479994 -0.021672 -0.044394 -0.001189 0.003107 -0.001990 8 H -0.021672 0.502356 -0.043271 -0.001256 -0.001048 0.004474 9 C -0.044394 -0.043271 5.463028 0.391448 0.386110 0.280445 10 H -0.001189 -0.001256 0.391448 0.486072 -0.021795 -0.044402 11 H 0.003107 -0.001048 0.386110 -0.021795 0.499938 -0.043151 12 C -0.001990 0.004474 0.280445 -0.044402 -0.043151 5.305978 13 H 0.000099 -0.000025 -0.030219 0.001646 -0.001119 0.399025 14 C 0.002390 -0.000042 -0.090657 -0.000216 0.002782 0.522071 15 H -0.000022 0.000001 0.002511 0.000044 -0.000055 -0.050384 16 H 0.000373 -0.000005 -0.001907 0.001579 0.000058 -0.054514 13 14 15 16 1 C 0.000985 -0.000809 0.000004 -0.000004 2 H -0.000099 0.001705 0.000034 0.000009 3 H 0.000019 0.000013 0.000000 0.000000 4 C 0.001866 -0.000026 -0.000005 -0.000007 5 H 0.000009 -0.000001 0.000000 0.000000 6 C 0.000554 0.000895 -0.000049 0.000201 7 H 0.000099 0.002390 -0.000022 0.000373 8 H -0.000025 -0.000042 0.000001 -0.000005 9 C -0.030219 -0.090657 0.002511 -0.001907 10 H 0.001646 -0.000216 0.000044 0.001579 11 H -0.001119 0.002782 -0.000055 0.000058 12 C 0.399025 0.522071 -0.050384 -0.054514 13 H 0.432612 -0.039086 -0.001279 0.001931 14 C -0.039086 5.235909 0.394703 0.400246 15 H -0.001279 0.394703 0.464131 -0.019109 16 H 0.001931 0.400246 -0.019109 0.467366 Mulliken charges: 1 1 C -0.416582 2 H 0.220086 3 H 0.207493 4 C -0.235057 5 H 0.221652 6 C -0.445141 7 H 0.231472 8 H 0.217038 9 C -0.451613 10 H 0.225271 11 H 0.220061 12 C -0.211140 13 H 0.233080 14 C -0.429876 15 H 0.209473 16 H 0.203783 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.010998 4 C -0.013405 6 C 0.003369 9 C -0.006281 12 C 0.021940 14 C -0.016621 Electronic spatial extent (au): = 674.9837 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1377 Y= 0.3442 Z= -0.1464 Tot= 0.3986 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.7603 YY= -37.0842 ZZ= -38.8909 XY= 0.7283 XZ= -2.8710 YZ= 0.4413 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.8485 YY= 1.8276 ZZ= 0.0209 XY= 0.7283 XZ= -2.8710 YZ= 0.4413 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 3.7467 YYY= -1.2971 ZZZ= -0.3719 XYY= 0.1994 XXY= -1.4938 XXZ= -1.1089 XZZ= -1.1754 YZZ= 0.6917 YYZ= -0.5665 XYZ= -0.7383 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -584.9815 YYYY= -257.5995 ZZZZ= -101.8088 XXXY= 5.1991 XXXZ= -29.5843 YYYX= 1.8792 YYYZ= 2.0999 ZZZX= -4.1640 ZZZY= 0.4405 XXYY= -125.6386 XXZZ= -113.4497 YYZZ= -61.3227 XXYZ= 3.8290 YYXZ= -1.9268 ZZXY= 0.8367 N-N= 2.218991551849D+02 E-N=-9.819917278120D+02 KE= 2.311360658241D+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 -0.004641994 0.018455108 -0.049682384 2 1 -0.000145950 -0.003686045 0.002998401 3 1 -0.000411640 -0.001786608 0.005194705 4 6 0.020199678 -0.013606086 0.047615719 5 1 -0.001542596 0.002461830 -0.003818134 6 6 -0.023793738 -0.015784607 -0.001884902 7 1 0.007179027 -0.000280170 0.003846288 8 1 0.005157140 0.000785384 -0.010040316 9 6 -0.005848554 -0.011545970 0.022660233 10 1 0.003541989 0.009079132 -0.001500474 11 1 -0.007467671 0.002412618 -0.007209143 12 6 0.038652475 0.032052963 0.020423583 13 1 -0.000807724 -0.001552956 -0.003051295 14 6 -0.037312091 -0.021413817 -0.032868728 15 1 0.004370208 0.001709945 0.003367203 16 1 0.002871442 0.002699280 0.003949242 ------------------------------------------------------------------- Cartesian Forces: Max 0.049682384 RMS 0.016843896 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.042860567 RMS 0.009414251 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.78933955D-02 EMin= 2.36824064D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.17623269 RMS(Int)= 0.00563324 Iteration 2 RMS(Cart)= 0.00994668 RMS(Int)= 0.00037440 Iteration 3 RMS(Cart)= 0.00003519 RMS(Int)= 0.00037367 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00037367 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00083 0.00000 0.00213 0.00213 2.02413 R2 2.02201 0.00247 0.00000 0.00634 0.00634 2.02835 R3 2.56096 -0.04286 0.00000 -0.07692 -0.07692 2.48403 R4 2.02201 0.00285 0.00000 0.00729 0.00729 2.02930 R5 2.91018 -0.00866 0.00000 -0.02856 -0.02856 2.88162 R6 2.02201 0.00811 0.00000 0.02079 0.02079 2.04279 R7 2.02201 0.01103 0.00000 0.02827 0.02827 2.05028 R8 2.91018 0.01348 0.00000 0.04447 0.04447 2.95465 R9 2.02201 0.00961 0.00000 0.02463 0.02463 2.04664 R10 2.02201 0.01033 0.00000 0.02648 0.02648 2.04848 R11 2.91018 -0.01064 0.00000 -0.03512 -0.03512 2.87506 R12 2.02201 0.00054 0.00000 0.00139 0.00139 2.02339 R13 2.56096 -0.04257 0.00000 -0.07641 -0.07641 2.48455 R14 2.02201 0.00208 0.00000 0.00532 0.00532 2.02733 R15 2.02201 0.00257 0.00000 0.00658 0.00658 2.02859 A1 2.09440 -0.00633 0.00000 -0.03557 -0.03557 2.05883 A2 2.09440 0.00292 0.00000 0.01639 0.01639 2.11078 A3 2.09440 0.00341 0.00000 0.01918 0.01918 2.11358 A4 2.09440 -0.00472 0.00000 -0.01464 -0.01465 2.07974 A5 2.09440 0.01680 0.00000 0.07063 0.07062 2.16501 A6 2.09440 -0.01208 0.00000 -0.05599 -0.05600 2.03840 A7 1.91063 -0.00372 0.00000 0.00149 0.00005 1.91068 A8 1.91063 -0.00515 0.00000 -0.02739 -0.02678 1.88385 A9 1.91063 0.01586 0.00000 0.07452 0.07402 1.98465 A10 1.91063 0.00112 0.00000 -0.02103 -0.02139 1.88924 A11 1.91063 -0.00281 0.00000 0.00308 0.00176 1.91239 A12 1.91063 -0.00529 0.00000 -0.03067 -0.03021 1.88042 A13 1.91063 -0.00222 0.00000 -0.00509 -0.00469 1.90594 A14 1.91063 -0.00506 0.00000 -0.01516 -0.01623 1.89440 A15 1.91063 0.01578 0.00000 0.07483 0.07441 1.98505 A16 1.91063 0.00079 0.00000 -0.02460 -0.02498 1.88566 A17 1.91063 -0.00696 0.00000 -0.03719 -0.03736 1.87327 A18 1.91063 -0.00232 0.00000 0.00721 0.00653 1.91717 A19 2.09440 -0.00920 0.00000 -0.04350 -0.04352 2.05088 A20 2.09440 0.01155 0.00000 0.04857 0.04856 2.14295 A21 2.09440 -0.00236 0.00000 -0.00506 -0.00508 2.08932 A22 2.09440 0.00390 0.00000 0.02194 0.02194 2.11634 A23 2.09440 0.00299 0.00000 0.01681 0.01681 2.11120 A24 2.09440 -0.00689 0.00000 -0.03875 -0.03875 2.05564 D1 -3.14159 -0.00102 0.00000 -0.02432 -0.02438 3.11721 D2 0.00000 -0.00075 0.00000 -0.01518 -0.01512 -0.01512 D3 0.00000 -0.00102 0.00000 -0.02433 -0.02439 -0.02439 D4 3.14159 -0.00075 0.00000 -0.01519 -0.01513 3.12646 D5 0.52360 0.00097 0.00000 -0.05169 -0.05146 0.47214 D6 2.61799 -0.00309 0.00000 -0.09331 -0.09310 2.52490 D7 -1.57080 -0.00302 0.00000 -0.10202 -0.10234 -1.67313 D8 -2.61799 0.00125 0.00000 -0.04256 -0.04241 -2.66040 D9 -0.52360 -0.00282 0.00000 -0.08417 -0.08404 -0.60764 D10 1.57080 -0.00274 0.00000 -0.09288 -0.09328 1.47752 D11 3.14159 0.00310 0.00000 0.07714 0.07761 -3.06398 D12 -1.04720 -0.00040 0.00000 0.03461 0.03504 -1.01216 D13 1.04720 0.00332 0.00000 0.07998 0.08025 1.12745 D14 1.04720 -0.00033 0.00000 0.02779 0.02767 1.07487 D15 3.14159 -0.00383 0.00000 -0.01474 -0.01489 3.12670 D16 -1.04720 -0.00011 0.00000 0.03063 0.03031 -1.01689 D17 -1.04720 0.00326 0.00000 0.07044 0.07032 -0.97688 D18 1.04720 -0.00024 0.00000 0.02791 0.02775 1.07495 D19 3.14159 0.00349 0.00000 0.07328 0.07296 -3.06863 D20 -1.57080 0.00103 0.00000 0.03327 0.03255 -1.53824 D21 1.57080 0.00075 0.00000 0.02375 0.02311 1.59391 D22 2.61799 -0.00165 0.00000 0.01645 0.01679 2.63478 D23 -0.52360 -0.00193 0.00000 0.00693 0.00735 -0.51625 D24 0.52360 0.00308 0.00000 0.06494 0.06519 0.58879 D25 -2.61799 0.00279 0.00000 0.05542 0.05575 -2.56225 D26 3.14159 0.00078 0.00000 0.01912 0.01918 -3.12242 D27 0.00000 0.00084 0.00000 0.02043 0.02049 0.02049 D28 0.00000 0.00050 0.00000 0.00960 0.00954 0.00954 D29 -3.14159 0.00056 0.00000 0.01091 0.01085 -3.13074 Item Value Threshold Converged? Maximum Force 0.042861 0.000450 NO RMS Force 0.009414 0.000300 NO Maximum Displacement 0.665959 0.001800 NO RMS Displacement 0.171234 0.001200 NO Predicted change in Energy=-1.011277D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.348100 -1.250743 0.695302 2 1 0 -0.690578 -1.021405 1.509168 3 1 0 -1.956324 -2.131757 0.772578 4 6 0 -1.407048 -0.475843 -0.364864 5 1 0 -2.059719 -0.744958 -1.174044 6 6 0 -0.588942 0.799480 -0.536717 7 1 0 0.322718 0.723163 0.039141 8 1 0 -0.322396 0.886780 -1.584796 9 6 0 -1.357624 2.099087 -0.130775 10 1 0 -0.741967 2.961618 -0.354324 11 1 0 -2.259774 2.166726 -0.727961 12 6 0 -1.710691 2.165206 1.347630 13 1 0 -2.637805 1.726339 1.654756 14 6 0 -0.925586 2.722828 2.242773 15 1 0 -1.190889 2.740428 3.282118 16 1 0 0.003588 3.177429 1.955822 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.071125 0.000000 3 H 1.073356 1.837813 0.000000 4 C 1.314494 2.079173 2.082673 0.000000 5 H 2.063171 3.024995 2.392329 1.073859 0.000000 6 C 2.509503 2.740730 3.489432 1.524888 2.225906 7 H 2.668049 2.496251 3.725927 2.143111 3.050115 8 H 3.289365 3.653675 4.163952 2.126370 2.418590 9 C 3.450197 3.587735 4.367440 2.586022 3.109652 10 H 4.383275 4.397695 5.356028 3.501227 4.018347 11 H 3.812600 4.198964 4.562965 2.800384 2.952441 12 C 3.496529 3.349809 4.342225 3.162274 3.866486 13 H 3.383328 3.370903 4.015913 3.231599 3.800474 14 C 4.285143 3.822655 5.175992 4.154886 4.998643 15 H 4.758757 4.188681 5.533703 4.867402 5.723649 16 H 4.798403 4.279203 5.781762 4.552129 5.425718 6 7 8 9 10 6 C 0.000000 7 H 1.080999 0.000000 8 H 1.084960 1.755025 0.000000 9 C 1.563535 2.178437 2.157675 0.000000 10 H 2.175207 2.509791 2.448480 1.083036 0.000000 11 H 2.167398 3.056400 2.475047 1.084011 1.753624 12 C 2.583466 2.815384 3.487243 1.521418 2.114083 13 H 3.139978 3.518702 4.069481 2.228436 3.025973 14 C 3.396787 3.226905 4.287796 2.491875 2.614507 15 H 4.325866 4.108194 5.279881 3.476630 3.670717 16 H 3.495495 3.130324 4.229576 2.714702 2.437047 11 12 13 14 15 11 H 0.000000 12 C 2.146992 0.000000 13 H 2.452384 1.070733 0.000000 14 C 3.303721 1.314767 2.066506 0.000000 15 H 4.189556 2.084062 2.402134 1.072815 0.000000 16 H 3.653358 2.081644 3.028738 1.073483 1.837609 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 1.973331 -1.136934 0.074836 2 1 0 1.387732 -1.677770 0.790293 3 1 0 2.750233 -1.666422 -0.443003 4 6 0 1.746094 0.136198 -0.160527 5 1 0 2.365170 0.656292 -0.867224 6 6 0 0.649933 0.948025 0.521125 7 1 0 0.434891 0.520657 1.490492 8 1 0 1.023680 1.955715 0.669487 9 6 0 -0.669450 1.047087 -0.311975 10 1 0 -1.365680 1.700055 0.199751 11 1 0 -0.437554 1.490976 -1.273364 12 6 0 -1.367273 -0.289519 -0.515051 13 1 0 -1.077689 -0.874665 -1.363705 14 6 0 -2.287483 -0.744228 0.306574 15 1 0 -2.751575 -1.698610 0.149393 16 1 0 -2.600129 -0.170008 1.157979 --------------------------------------------------------------------- Rotational constants (GHZ): 5.9692213 2.1837265 1.8079043 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 218.8769683667 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= 1.03D-02 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\ANNYGAUCHE1ST HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999769 -0.005397 -0.006661 -0.019698 Ang= -2.46 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723156. 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) = -231.689122768 A.U. after 13 cycles NFock= 13 Conv=0.16D-08 -V/T= 2.0019 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 -0.000693969 -0.000224156 -0.001734258 2 1 0.000070944 -0.001557938 0.003245907 3 1 0.001359097 -0.000753998 0.002076335 4 6 0.002733834 0.007558856 0.000784076 5 1 -0.002159697 0.002696225 -0.001488119 6 6 -0.006363777 -0.003739227 -0.001120759 7 1 0.000719973 0.001653313 0.001558407 8 1 0.002436269 0.001318037 0.000132761 9 6 -0.002527783 -0.002803430 0.004435162 10 1 0.001664357 -0.000973773 -0.004210606 11 1 -0.000260913 0.000870425 -0.000478846 12 6 0.003186986 -0.003131820 -0.006322068 13 1 -0.001736809 -0.003116523 -0.000550045 14 6 -0.001879277 -0.000421974 0.000430367 15 1 0.001971434 0.001480972 0.000740617 16 1 0.001479330 0.001145011 0.002501067 ------------------------------------------------------------------- Cartesian Forces: Max 0.007558856 RMS 0.002587549 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.007893960 RMS 0.002649255 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -8.11D-03 DEPred=-1.01D-02 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 3.59D-01 DXNew= 5.0454D-01 1.0760D+00 Trust test= 8.02D-01 RLast= 3.59D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00235 0.00237 0.00253 0.01239 0.01243 Eigenvalues --- 0.02681 0.02681 0.02681 0.02701 0.03862 Eigenvalues --- 0.03987 0.05305 0.05386 0.09343 0.09412 Eigenvalues --- 0.12866 0.12968 0.14701 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16004 0.20719 0.22001 Eigenvalues --- 0.22026 0.24976 0.27616 0.28519 0.30438 Eigenvalues --- 0.36620 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37554 Eigenvalues --- 0.53930 0.57466 RFO step: Lambda=-3.01294181D-03 EMin= 2.35427296D-03 Quartic linear search produced a step of -0.05626. Iteration 1 RMS(Cart)= 0.09110720 RMS(Int)= 0.00454728 Iteration 2 RMS(Cart)= 0.00572054 RMS(Int)= 0.00011063 Iteration 3 RMS(Cart)= 0.00001210 RMS(Int)= 0.00011002 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02413 0.00218 -0.00012 0.00568 0.00556 2.02970 R2 2.02835 0.00000 -0.00036 0.00090 0.00055 2.02890 R3 2.48403 0.00442 0.00433 -0.00344 0.00089 2.48492 R4 2.02930 0.00176 -0.00041 0.00539 0.00498 2.03428 R5 2.88162 -0.00683 0.00161 -0.02609 -0.02448 2.85714 R6 2.04279 0.00132 -0.00117 0.00624 0.00507 2.04786 R7 2.05028 0.00058 -0.00159 0.00547 0.00388 2.05415 R8 2.95465 -0.00761 -0.00250 -0.01813 -0.02063 2.93402 R9 2.04664 0.00104 -0.00139 0.00609 0.00471 2.05135 R10 2.04848 0.00054 -0.00149 0.00511 0.00362 2.05211 R11 2.87506 -0.00399 0.00198 -0.01786 -0.01588 2.85918 R12 2.02339 0.00262 -0.00008 0.00668 0.00661 2.03000 R13 2.48455 0.00437 0.00430 -0.00345 0.00085 2.48540 R14 2.02733 0.00025 -0.00030 0.00139 0.00109 2.02842 R15 2.02859 0.00110 -0.00037 0.00365 0.00328 2.03187 A1 2.05883 -0.00363 0.00200 -0.02573 -0.02372 2.03510 A2 2.11078 0.00209 -0.00092 0.01422 0.01330 2.12408 A3 2.11358 0.00154 -0.00108 0.01151 0.01043 2.12401 A4 2.07974 0.00173 0.00082 0.00880 0.00947 2.08921 A5 2.16501 0.00123 -0.00397 0.01529 0.01116 2.17618 A6 2.03840 -0.00296 0.00315 -0.02384 -0.02083 2.01756 A7 1.91068 0.00311 0.00000 0.00986 0.00957 1.92025 A8 1.88385 0.00371 0.00151 0.02471 0.02618 1.91003 A9 1.98465 -0.00767 -0.00416 -0.02254 -0.02669 1.95796 A10 1.88924 -0.00128 0.00120 -0.00411 -0.00305 1.88619 A11 1.91239 0.00082 -0.00010 -0.00984 -0.00991 1.90248 A12 1.88042 0.00152 0.00170 0.00295 0.00484 1.88527 A13 1.90594 -0.00043 0.00026 -0.00815 -0.00764 1.89830 A14 1.89440 0.00236 0.00091 -0.00248 -0.00160 1.89279 A15 1.98505 -0.00789 -0.00419 -0.02273 -0.02688 1.95817 A16 1.88566 -0.00142 0.00141 -0.00710 -0.00589 1.87976 A17 1.87327 0.00572 0.00210 0.03778 0.03984 1.91311 A18 1.91717 0.00188 -0.00037 0.00332 0.00271 1.91988 A19 2.05088 -0.00342 0.00245 -0.02308 -0.02067 2.03021 A20 2.14295 0.00347 -0.00273 0.02137 0.01859 2.16154 A21 2.08932 -0.00005 0.00029 0.00157 0.00181 2.09112 A22 2.11634 0.00147 -0.00123 0.01148 0.01024 2.12658 A23 2.11120 0.00223 -0.00095 0.01511 0.01416 2.12536 A24 2.05564 -0.00370 0.00218 -0.02660 -0.02442 2.03122 D1 3.11721 0.00073 0.00137 0.02749 0.02902 -3.13695 D2 -0.01512 0.00017 0.00085 -0.00519 -0.00450 -0.01962 D3 -0.02439 0.00070 0.00137 0.02675 0.02828 0.00389 D4 3.12646 0.00015 0.00085 -0.00594 -0.00524 3.12122 D5 0.47214 -0.00183 0.00290 -0.12321 -0.12056 0.35157 D6 2.52490 0.00047 0.00524 -0.10865 -0.10336 2.42153 D7 -1.67313 0.00018 0.00576 -0.10193 -0.09630 -1.76944 D8 -2.66040 -0.00239 0.00239 -0.15534 -0.15299 -2.81339 D9 -0.60764 -0.00010 0.00473 -0.14078 -0.13579 -0.74343 D10 1.47752 -0.00038 0.00525 -0.13407 -0.12873 1.34879 D11 -3.06398 0.00033 -0.00437 0.02687 0.02259 -3.04139 D12 -1.01216 -0.00028 -0.00197 0.01239 0.01044 -1.00172 D13 1.12745 -0.00149 -0.00451 -0.00060 -0.00504 1.12241 D14 1.07487 0.00109 -0.00156 0.03738 0.03576 1.11064 D15 3.12670 0.00048 0.00084 0.02290 0.02361 -3.13288 D16 -1.01689 -0.00073 -0.00171 0.00991 0.00813 -1.00875 D17 -0.97688 0.00130 -0.00396 0.04598 0.04208 -0.93480 D18 1.07495 0.00069 -0.00156 0.03150 0.02992 1.10487 D19 -3.06863 -0.00052 -0.00410 0.01851 0.01445 -3.05418 D20 -1.53824 0.00076 -0.00183 0.15298 0.15101 -1.38723 D21 1.59391 0.00049 -0.00130 0.13469 0.13333 1.72724 D22 2.63478 0.00226 -0.00094 0.15108 0.15030 2.78508 D23 -0.51625 0.00198 -0.00041 0.13279 0.13261 -0.38364 D24 0.58879 -0.00030 -0.00367 0.13636 0.13255 0.72134 D25 -2.56225 -0.00057 -0.00314 0.11807 0.11487 -2.44738 D26 -3.12242 -0.00009 -0.00108 0.00416 0.00314 -3.11928 D27 0.02049 0.00012 -0.00115 0.01087 0.00977 0.03026 D28 0.00954 -0.00038 -0.00054 -0.01465 -0.01524 -0.00570 D29 -3.13074 -0.00017 -0.00061 -0.00794 -0.00861 -3.13935 Item Value Threshold Converged? Maximum Force 0.007894 0.000450 NO RMS Force 0.002649 0.000300 NO Maximum Displacement 0.329559 0.001800 NO RMS Displacement 0.091678 0.001200 NO Predicted change in Energy=-1.963899D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.350998 -1.271925 0.674611 2 1 0 -0.624599 -1.132909 1.453485 3 1 0 -2.000685 -2.121444 0.769155 4 6 0 -1.440627 -0.443389 -0.342555 5 1 0 -2.183726 -0.611004 -1.103180 6 6 0 -0.579508 0.785133 -0.530045 7 1 0 0.322534 0.700222 0.064494 8 1 0 -0.288659 0.867080 -1.574213 9 6 0 -1.324378 2.088943 -0.135249 10 1 0 -0.697339 2.938882 -0.385837 11 1 0 -2.230461 2.160470 -0.729502 12 6 0 -1.667267 2.127596 1.337892 13 1 0 -2.529716 1.563530 1.641174 14 6 0 -0.960505 2.776073 2.237760 15 1 0 -1.222122 2.765297 3.278727 16 1 0 -0.093081 3.351824 1.969089 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074069 0.000000 3 H 1.073645 1.827326 0.000000 4 C 1.314965 2.089760 2.089362 0.000000 5 H 2.071423 3.039703 2.412586 1.076495 0.000000 6 C 2.505570 2.759585 3.486525 1.511934 2.202543 7 H 2.657502 2.487313 3.722324 2.140624 3.060084 8 H 3.280414 3.644141 4.165775 2.135729 2.449057 9 C 3.457168 3.659794 4.359208 2.543461 2.994174 10 H 4.391209 4.468543 5.351599 3.463251 3.914794 11 H 3.811342 4.265041 4.542418 2.748390 2.796942 12 C 3.478033 3.425115 4.299880 3.079811 3.704793 13 H 3.219227 3.306884 3.823523 3.024735 3.518492 14 C 4.356857 4.001007 5.217705 4.153730 4.912274 15 H 4.805954 4.345636 5.548365 4.843252 5.614730 16 H 4.963575 4.545458 5.919075 4.643621 5.432645 6 7 8 9 10 6 C 0.000000 7 H 1.083681 0.000000 8 H 1.087012 1.756917 0.000000 9 C 1.552616 2.163507 2.153202 0.000000 10 H 2.161786 2.500907 2.423143 1.085527 0.000000 11 H 2.158004 3.046397 2.481328 1.085928 1.753423 12 C 2.544527 2.760117 3.459742 1.513013 2.137799 13 H 3.020498 3.371431 3.980715 2.210107 3.059080 14 C 3.430706 3.267787 4.315874 2.497143 2.641784 15 H 4.340593 4.120897 5.293921 3.481830 3.706016 16 H 3.615271 3.291080 4.332111 2.745760 2.466034 11 12 13 14 15 11 H 0.000000 12 C 2.142985 0.000000 13 H 2.462924 1.074229 0.000000 14 C 3.285787 1.315217 2.070892 0.000000 15 H 4.177135 2.090850 2.415703 1.073392 0.000000 16 H 3.642816 2.091699 3.040183 1.075220 1.825897 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.012099 -1.107747 0.100172 2 1 0 1.521805 -1.638779 0.894679 3 1 0 2.762897 -1.646422 -0.446497 4 6 0 1.707746 0.138434 -0.188851 5 1 0 2.216610 0.638615 -0.994901 6 6 0 0.647020 0.951281 0.518315 7 1 0 0.431057 0.516648 1.487242 8 1 0 1.012011 1.962916 0.676341 9 6 0 -0.668656 1.037998 -0.301497 10 1 0 -1.351611 1.713115 0.204626 11 1 0 -0.440593 1.466136 -1.273054 12 6 0 -1.325324 -0.314238 -0.473116 13 1 0 -0.913357 -0.950675 -1.234167 14 6 0 -2.326197 -0.741576 0.265418 15 1 0 -2.755119 -1.716021 0.128837 16 1 0 -2.763826 -0.130442 1.034245 --------------------------------------------------------------------- Rotational constants (GHZ): 6.0956842 2.1802591 1.8050175 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 219.4876769606 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.97D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\ANNYGAUCHE1ST HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999972 0.005944 0.002155 -0.004048 Ang= 0.86 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723245. 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) = -231.691276258 A.U. after 13 cycles NFock= 13 Conv=0.28D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000279896 -0.001590005 0.000520461 2 1 0.000210791 -0.000395785 0.000090578 3 1 0.000169148 -0.000008887 0.000397685 4 6 -0.000363170 0.002664649 -0.001684774 5 1 -0.000564982 0.000233449 0.000124426 6 6 0.000768286 -0.001853371 0.000037869 7 1 -0.000338137 0.000569981 0.000168085 8 1 0.000578039 -0.000952454 0.000883069 9 6 -0.001417551 0.001067554 0.000274708 10 1 -0.000336963 -0.000620045 0.000147982 11 1 -0.000098046 0.001002447 0.000427500 12 6 0.000196231 -0.000939665 -0.002461687 13 1 0.000509972 -0.000889918 -0.000255578 14 6 0.000178222 0.001675046 0.000869991 15 1 0.000259655 0.000005491 0.000101155 16 1 -0.000031390 0.000031514 0.000358530 ------------------------------------------------------------------- Cartesian Forces: Max 0.002664649 RMS 0.000879059 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002082065 RMS 0.000629244 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 2 3 DE= -2.15D-03 DEPred=-1.96D-03 R= 1.10D+00 TightC=F SS= 1.41D+00 RLast= 4.70D-01 DXNew= 8.4853D-01 1.4091D+00 Trust test= 1.10D+00 RLast= 4.70D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00190 0.00237 0.00246 0.01255 0.01291 Eigenvalues --- 0.02680 0.02681 0.02684 0.02725 0.04003 Eigenvalues --- 0.04209 0.05365 0.05454 0.09070 0.09593 Eigenvalues --- 0.12602 0.12957 0.14612 0.15998 0.15999 Eigenvalues --- 0.16000 0.16001 0.16047 0.20466 0.21984 Eigenvalues --- 0.22002 0.24225 0.27326 0.28521 0.32704 Eigenvalues --- 0.36828 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37241 0.37602 Eigenvalues --- 0.53930 0.55518 RFO step: Lambda=-1.28928701D-03 EMin= 1.90173796D-03 Quartic linear search produced a step of 0.47414. Iteration 1 RMS(Cart)= 0.15761833 RMS(Int)= 0.01037950 Iteration 2 RMS(Cart)= 0.01525294 RMS(Int)= 0.00011429 Iteration 3 RMS(Cart)= 0.00015939 RMS(Int)= 0.00006183 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00006183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02970 0.00016 0.00264 -0.00102 0.00161 2.03131 R2 2.02890 -0.00006 0.00026 -0.00063 -0.00037 2.02852 R3 2.48492 0.00208 0.00042 0.00813 0.00856 2.49348 R4 2.03428 0.00027 0.00236 -0.00070 0.00166 2.03594 R5 2.85714 -0.00065 -0.01161 0.00479 -0.00681 2.85033 R6 2.04786 -0.00023 0.00240 -0.00308 -0.00067 2.04719 R7 2.05415 -0.00077 0.00184 -0.00497 -0.00313 2.05102 R8 2.93402 0.00134 -0.00978 0.00989 0.00011 2.93413 R9 2.05135 -0.00071 0.00223 -0.00486 -0.00262 2.04873 R10 2.05211 -0.00009 0.00172 -0.00240 -0.00068 2.05142 R11 2.85918 -0.00161 -0.00753 -0.00170 -0.00923 2.84995 R12 2.03000 -0.00001 0.00313 -0.00188 0.00125 2.03125 R13 2.48540 0.00197 0.00040 0.00785 0.00825 2.49366 R14 2.02842 0.00003 0.00052 -0.00039 0.00012 2.02854 R15 2.03187 -0.00010 0.00156 -0.00151 0.00005 2.03192 A1 2.03510 -0.00048 -0.01125 0.00402 -0.00724 2.02786 A2 2.12408 0.00012 0.00630 -0.00337 0.00292 2.12700 A3 2.12401 0.00037 0.00494 -0.00064 0.00429 2.12830 A4 2.08921 -0.00012 0.00449 -0.00254 0.00185 2.09106 A5 2.17618 0.00019 0.00529 -0.00483 0.00037 2.17654 A6 2.01756 -0.00006 -0.00988 0.00793 -0.00204 2.01553 A7 1.92025 0.00075 0.00454 0.00595 0.01030 1.93055 A8 1.91003 -0.00033 0.01241 -0.01351 -0.00108 1.90895 A9 1.95796 -0.00091 -0.01265 -0.00110 -0.01375 1.94421 A10 1.88619 -0.00030 -0.00145 -0.00093 -0.00246 1.88373 A11 1.90248 0.00003 -0.00470 0.00444 -0.00026 1.90221 A12 1.88527 0.00077 0.00230 0.00515 0.00754 1.89281 A13 1.89830 0.00064 -0.00362 0.00848 0.00500 1.90330 A14 1.89279 0.00074 -0.00076 0.00817 0.00731 1.90011 A15 1.95817 -0.00129 -0.01274 -0.00355 -0.01627 1.94189 A16 1.87976 -0.00038 -0.00279 0.00036 -0.00257 1.87719 A17 1.91311 0.00021 0.01889 -0.01012 0.00877 1.92188 A18 1.91988 0.00012 0.00128 -0.00289 -0.00173 1.91814 A19 2.03021 -0.00080 -0.00980 0.00170 -0.00812 2.02208 A20 2.16154 0.00074 0.00881 -0.00263 0.00616 2.16770 A21 2.09112 0.00006 0.00086 0.00107 0.00190 2.09303 A22 2.12658 0.00007 0.00485 -0.00313 0.00171 2.12829 A23 2.12536 0.00032 0.00671 -0.00195 0.00476 2.13012 A24 2.03122 -0.00039 -0.01158 0.00514 -0.00645 2.02478 D1 -3.13695 -0.00036 0.01376 -0.03008 -0.01626 3.12997 D2 -0.01962 -0.00017 -0.00213 -0.00094 -0.00313 -0.02276 D3 0.00389 -0.00017 0.01341 -0.02066 -0.00719 -0.00330 D4 3.12122 0.00002 -0.00249 0.00849 0.00594 3.12716 D5 0.35157 -0.00069 -0.05716 -0.15434 -0.21162 0.13995 D6 2.42153 -0.00080 -0.04901 -0.16010 -0.20908 2.21245 D7 -1.76944 -0.00064 -0.04566 -0.16342 -0.20912 -1.97856 D8 -2.81339 -0.00051 -0.07254 -0.12639 -0.19896 -3.01235 D9 -0.74343 -0.00062 -0.06438 -0.13215 -0.19642 -0.93985 D10 1.34879 -0.00046 -0.06104 -0.13547 -0.19645 1.15233 D11 -3.04139 0.00029 0.01071 0.04192 0.05270 -2.98869 D12 -1.00172 0.00060 0.00495 0.05147 0.05647 -0.94525 D13 1.12241 0.00042 -0.00239 0.05114 0.04881 1.17122 D14 1.11064 -0.00008 0.01696 0.03202 0.04893 1.15957 D15 -3.13288 0.00022 0.01119 0.04156 0.05270 -3.08018 D16 -1.00875 0.00005 0.00386 0.04124 0.04504 -0.96371 D17 -0.93480 -0.00017 0.01995 0.02786 0.04781 -0.88699 D18 1.10487 0.00014 0.01419 0.03740 0.05158 1.15645 D19 -3.05418 -0.00004 0.00685 0.03708 0.04392 -3.01026 D20 -1.38723 0.00061 0.07160 0.14156 0.21305 -1.17419 D21 1.72724 0.00061 0.06322 0.14755 0.21069 1.93793 D22 2.78508 0.00051 0.07126 0.14015 0.21150 2.99658 D23 -0.38364 0.00050 0.06288 0.14613 0.20914 -0.17449 D24 0.72134 0.00077 0.06285 0.14756 0.21037 0.93171 D25 -2.44738 0.00077 0.05446 0.15355 0.20801 -2.23936 D26 -3.11928 0.00014 0.00149 0.00450 0.00602 -3.11326 D27 0.03026 0.00000 0.00463 -0.00427 0.00040 0.03066 D28 -0.00570 0.00013 -0.00723 0.01069 0.00343 -0.00227 D29 -3.13935 -0.00001 -0.00408 0.00192 -0.00219 -3.14154 Item Value Threshold Converged? Maximum Force 0.002082 0.000450 NO RMS Force 0.000629 0.000300 NO Maximum Displacement 0.573107 0.001800 NO RMS Displacement 0.164579 0.001200 NO Predicted change in Energy=-1.213077D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.355347 -1.390515 0.574202 2 1 0 -0.528437 -1.405483 1.260828 3 1 0 -2.052368 -2.202944 0.654287 4 6 0 -1.499610 -0.432678 -0.321786 5 1 0 -2.335536 -0.456194 -1.001058 6 6 0 -0.569975 0.744874 -0.477367 7 1 0 0.305558 0.624974 0.149259 8 1 0 -0.236920 0.806911 -1.508493 9 6 0 -1.276796 2.077158 -0.108291 10 1 0 -0.632770 2.906221 -0.378921 11 1 0 -2.187167 2.165296 -0.693021 12 6 0 -1.604081 2.133361 1.362826 13 1 0 -2.347675 1.436476 1.704597 14 6 0 -1.018104 2.945015 2.222567 15 1 0 -1.261656 2.936809 3.267998 16 1 0 -0.270254 3.655099 1.918180 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074923 0.000000 3 H 1.073449 1.823788 0.000000 4 C 1.319492 2.096233 2.095734 0.000000 5 H 2.077299 3.046783 2.423114 1.077374 0.000000 6 C 2.506490 2.765335 3.488231 1.508328 2.198641 7 H 2.646012 2.460465 3.716449 2.144561 3.076936 8 H 3.227565 3.556516 4.127068 2.130549 2.501422 9 C 3.535070 3.816191 4.416141 2.528735 2.887185 10 H 4.460101 4.614158 5.402439 3.450061 3.819988 11 H 3.865432 4.395380 4.573284 2.712935 2.643692 12 C 3.619599 3.700112 4.416619 3.071381 3.581726 13 H 3.202247 3.403423 3.799438 2.884298 3.301956 14 C 4.650554 4.482359 5.480025 4.256100 4.867813 15 H 5.098141 4.839612 5.820118 4.929159 5.557924 16 H 5.333097 5.109624 6.252201 4.820652 5.448859 6 7 8 9 10 6 C 0.000000 7 H 1.083325 0.000000 8 H 1.085355 1.753718 0.000000 9 C 1.552673 2.163103 2.157646 0.000000 10 H 2.164500 2.522602 2.416555 1.084139 0.000000 11 H 2.163196 3.048886 2.512701 1.085565 1.750366 12 C 2.526575 2.719319 3.445732 1.508131 2.138794 13 H 2.898188 3.180764 3.895585 2.200867 3.072799 14 C 3.511564 3.381313 4.370646 2.500599 2.630157 15 H 4.394401 4.186559 5.329298 3.484043 3.700871 16 H 3.781255 3.555601 4.455937 2.758552 2.443135 11 12 13 14 15 11 H 0.000000 12 C 2.137174 0.000000 13 H 2.511078 1.074889 0.000000 14 C 3.236560 1.319586 2.076473 0.000000 15 H 4.140226 2.095821 2.423770 1.073457 0.000000 16 H 3.565451 2.098381 3.046897 1.075245 1.822313 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.189082 -1.013719 0.123610 2 1 0 1.886858 -1.491383 1.037917 3 1 0 2.925416 -1.532034 -0.460732 4 6 0 1.689728 0.147927 -0.253591 5 1 0 2.024376 0.602087 -1.171461 6 6 0 0.642017 0.920463 0.508343 7 1 0 0.457981 0.463773 1.473309 8 1 0 0.994446 1.932639 0.679481 9 6 0 -0.693850 0.991946 -0.279783 10 1 0 -1.365013 1.679055 0.222988 11 1 0 -0.496607 1.392121 -1.269433 12 6 0 -1.334655 -0.368450 -0.394460 13 1 0 -0.808960 -1.084774 -0.999366 14 6 0 -2.451018 -0.716416 0.217062 15 1 0 -2.862076 -1.704230 0.130081 16 1 0 -3.004244 -0.027759 0.830123 --------------------------------------------------------------------- Rotational constants (GHZ): 6.6197996 2.0231025 1.7196595 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 218.4328871038 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\ANNYGAUCHE1ST HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999887 0.010918 -0.001723 -0.010218 Ang= 1.72 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722956. 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) = -231.692393839 A.U. after 13 cycles NFock= 13 Conv=0.29D-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 -0.000303100 0.001845640 -0.002873423 2 1 -0.000440157 0.000684126 -0.000139979 3 1 -0.000170946 0.000016535 -0.000369746 4 6 0.001631156 -0.004057776 0.003066055 5 1 -0.000111418 0.000233582 0.000603888 6 6 -0.000924728 0.000057147 -0.000518960 7 1 -0.000317216 -0.000417147 0.000253106 8 1 0.000248820 -0.000308621 -0.000883983 9 6 0.000407762 0.000386369 0.000232259 10 1 0.000069504 0.000398904 0.000759106 11 1 -0.000517535 0.000042021 -0.000528621 12 6 0.002400983 0.003858458 0.003107761 13 1 0.000609612 -0.000206206 0.000016676 14 6 -0.001931561 -0.001843985 -0.002241678 15 1 -0.000506100 -0.000222068 -0.000070064 16 1 -0.000145077 -0.000466982 -0.000412398 ------------------------------------------------------------------- Cartesian Forces: Max 0.004057776 RMS 0.001363403 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004479760 RMS 0.000943947 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 3 4 DE= -1.12D-03 DEPred=-1.21D-03 R= 9.21D-01 TightC=F SS= 1.41D+00 RLast= 7.34D-01 DXNew= 1.4270D+00 2.2024D+00 Trust test= 9.21D-01 RLast= 7.34D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00167 0.00238 0.00283 0.01263 0.01298 Eigenvalues --- 0.02681 0.02683 0.02684 0.02819 0.04085 Eigenvalues --- 0.04314 0.05374 0.05464 0.08959 0.09439 Eigenvalues --- 0.12589 0.12858 0.14634 0.15998 0.15999 Eigenvalues --- 0.16000 0.16010 0.16054 0.20333 0.21954 Eigenvalues --- 0.22000 0.24882 0.27341 0.28534 0.32625 Eigenvalues --- 0.36891 0.37217 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37352 0.37680 Eigenvalues --- 0.53929 0.61898 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.03579412D-04. DidBck=F Rises=F RFO-DIIS coefs: 1.28171 -0.28171 Iteration 1 RMS(Cart)= 0.11248718 RMS(Int)= 0.00562877 Iteration 2 RMS(Cart)= 0.00843127 RMS(Int)= 0.00002853 Iteration 3 RMS(Cart)= 0.00003249 RMS(Int)= 0.00000782 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000782 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03131 -0.00044 0.00045 -0.00081 -0.00036 2.03095 R2 2.02852 0.00007 -0.00010 0.00029 0.00019 2.02871 R3 2.49348 -0.00425 0.00241 -0.00990 -0.00749 2.48599 R4 2.03594 -0.00030 0.00047 -0.00047 0.00000 2.03594 R5 2.85033 0.00065 -0.00192 0.00007 -0.00185 2.84848 R6 2.04719 -0.00006 -0.00019 0.00037 0.00018 2.04737 R7 2.05102 0.00090 -0.00088 0.00359 0.00271 2.05373 R8 2.93413 0.00170 0.00003 0.00422 0.00425 2.93837 R9 2.04873 0.00016 -0.00074 0.00116 0.00042 2.04914 R10 2.05142 0.00072 -0.00019 0.00282 0.00263 2.05405 R11 2.84995 0.00034 -0.00260 0.00010 -0.00250 2.84746 R12 2.03125 -0.00028 0.00035 -0.00010 0.00025 2.03149 R13 2.49366 -0.00448 0.00233 -0.01045 -0.00812 2.48553 R14 2.02854 0.00005 0.00003 0.00027 0.00031 2.02885 R15 2.03192 -0.00029 0.00001 -0.00059 -0.00058 2.03134 A1 2.02786 0.00058 -0.00204 0.00216 0.00010 2.02796 A2 2.12700 -0.00040 0.00082 -0.00162 -0.00083 2.12617 A3 2.12830 -0.00018 0.00121 -0.00044 0.00074 2.12904 A4 2.09106 -0.00064 0.00052 -0.00255 -0.00204 2.08902 A5 2.17654 0.00109 0.00010 0.00714 0.00723 2.18378 A6 2.01553 -0.00046 -0.00057 -0.00468 -0.00527 2.01026 A7 1.93055 -0.00093 0.00290 -0.00759 -0.00469 1.92587 A8 1.90895 -0.00079 -0.00030 -0.00133 -0.00164 1.90731 A9 1.94421 0.00202 -0.00387 0.00814 0.00427 1.94847 A10 1.88373 0.00035 -0.00069 0.00102 0.00032 1.88405 A11 1.90221 -0.00030 -0.00007 -0.00137 -0.00143 1.90079 A12 1.89281 -0.00039 0.00212 0.00108 0.00319 1.89600 A13 1.90330 0.00030 0.00141 0.00452 0.00594 1.90924 A14 1.90011 -0.00090 0.00206 -0.00651 -0.00446 1.89564 A15 1.94189 0.00166 -0.00458 0.00605 0.00146 1.94336 A16 1.87719 0.00029 -0.00072 0.00066 -0.00007 1.87713 A17 1.92188 -0.00127 0.00247 -0.00569 -0.00322 1.91866 A18 1.91814 -0.00012 -0.00049 0.00080 0.00032 1.91846 A19 2.02208 -0.00030 -0.00229 -0.00364 -0.00594 2.01614 A20 2.16770 0.00061 0.00174 0.00535 0.00708 2.17479 A21 2.09303 -0.00030 0.00054 -0.00153 -0.00100 2.09202 A22 2.12829 -0.00032 0.00048 -0.00147 -0.00099 2.12730 A23 2.13012 -0.00040 0.00134 -0.00165 -0.00032 2.12980 A24 2.02478 0.00072 -0.00182 0.00312 0.00130 2.02607 D1 3.12997 0.00045 -0.00458 0.02985 0.02527 -3.12794 D2 -0.02276 0.00043 -0.00088 0.01957 0.01869 -0.00407 D3 -0.00330 0.00013 -0.00202 0.01411 0.01209 0.00879 D4 3.12716 0.00011 0.00167 0.00383 0.00550 3.13266 D5 0.13995 0.00020 -0.05962 -0.00804 -0.06767 0.07228 D6 2.21245 -0.00043 -0.05890 -0.01222 -0.07112 2.14133 D7 -1.97856 -0.00015 -0.05891 -0.00661 -0.06551 -2.04407 D8 -3.01235 0.00018 -0.05605 -0.01791 -0.07397 -3.08632 D9 -0.93985 -0.00045 -0.05533 -0.02209 -0.07742 -1.01727 D10 1.15233 -0.00018 -0.05534 -0.01648 -0.07182 1.08051 D11 -2.98869 -0.00008 0.01485 -0.01204 0.00281 -2.98588 D12 -0.94525 -0.00007 0.01591 -0.01238 0.00353 -0.94172 D13 1.17122 0.00024 0.01375 -0.01185 0.00190 1.17312 D14 1.15957 -0.00003 0.01378 -0.00689 0.00689 1.16646 D15 -3.08018 -0.00002 0.01485 -0.00723 0.00762 -3.07256 D16 -0.96371 0.00029 0.01269 -0.00670 0.00598 -0.95773 D17 -0.88699 -0.00006 0.01347 -0.00796 0.00551 -0.88148 D18 1.15645 -0.00005 0.01453 -0.00830 0.00623 1.16269 D19 -3.01026 0.00025 0.01237 -0.00777 0.00460 -3.00566 D20 -1.17419 0.00052 0.06002 0.13868 0.19869 -0.97549 D21 1.93793 0.00060 0.05935 0.14553 0.20487 2.14279 D22 2.99658 -0.00010 0.05958 0.13282 0.19241 -3.09420 D23 -0.17449 -0.00002 0.05892 0.13966 0.19858 0.02409 D24 0.93171 0.00039 0.05926 0.13498 0.19425 1.12596 D25 -2.23936 0.00047 0.05860 0.14182 0.20043 -2.03894 D26 -3.11326 -0.00023 0.00170 -0.01481 -0.01311 -3.12637 D27 0.03066 -0.00017 0.00011 -0.01055 -0.01044 0.02022 D28 -0.00227 -0.00015 0.00097 -0.00773 -0.00675 -0.00903 D29 -3.14154 -0.00009 -0.00062 -0.00347 -0.00408 3.13756 Item Value Threshold Converged? Maximum Force 0.004480 0.000450 NO RMS Force 0.000944 0.000300 NO Maximum Displacement 0.379848 0.001800 NO RMS Displacement 0.112104 0.001200 NO Predicted change in Energy=-2.945797D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.375149 -1.445108 0.515960 2 1 0 -0.519812 -1.521941 1.162138 3 1 0 -2.098029 -2.235272 0.590724 4 6 0 -1.528490 -0.436684 -0.314813 5 1 0 -2.405787 -0.387500 -0.938244 6 6 0 -0.566420 0.713340 -0.469645 7 1 0 0.309369 0.557650 0.148867 8 1 0 -0.239608 0.770962 -1.504528 9 6 0 -1.224033 2.067466 -0.080200 10 1 0 -0.560800 2.881147 -0.352012 11 1 0 -2.140017 2.185813 -0.653300 12 6 0 -1.529876 2.124731 1.394131 13 1 0 -2.146668 1.328698 1.770388 14 6 0 -1.077654 3.047077 2.215565 15 1 0 -1.312532 3.037984 3.263138 16 1 0 -0.455631 3.856016 1.877636 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074733 0.000000 3 H 1.073547 1.823766 0.000000 4 C 1.315529 2.092032 2.092675 0.000000 5 H 2.072549 3.042279 2.417999 1.077374 0.000000 6 C 2.506863 2.767918 3.487767 1.507351 2.194244 7 H 2.642612 2.457429 3.713652 2.140426 3.073628 8 H 3.206679 3.528034 4.108680 2.129565 2.520921 9 C 3.566009 3.863052 4.441572 2.533476 2.856508 10 H 4.486984 4.656341 5.424902 3.456271 3.798908 11 H 3.890472 4.434897 4.592967 2.714042 2.602646 12 C 3.679521 3.791077 4.469662 3.079178 3.538149 13 H 3.140514 3.338079 3.754445 2.801210 3.217012 14 C 4.812161 4.721951 5.620008 4.329279 4.848378 15 H 5.258234 5.082865 5.963726 4.992163 5.529987 16 H 5.549918 5.425724 6.438742 4.938130 5.453413 6 7 8 9 10 6 C 0.000000 7 H 1.083422 0.000000 8 H 1.086788 1.755162 0.000000 9 C 1.554920 2.164102 2.163035 0.000000 10 H 2.171003 2.531148 2.425765 1.084360 0.000000 11 H 2.162894 3.048586 2.517528 1.086957 1.751626 12 C 2.528623 2.718317 3.449595 1.506809 2.135484 13 H 2.809554 3.042361 3.830537 2.195839 3.070774 14 C 3.594168 3.520273 4.440959 2.500321 2.624333 15 H 4.460305 4.298988 5.387132 3.482477 3.695809 16 H 3.924081 3.801722 4.582931 2.760883 2.435726 11 12 13 14 15 11 H 0.000000 12 C 2.137283 0.000000 13 H 2.570788 1.075020 0.000000 14 C 3.178172 1.315288 2.072149 0.000000 15 H 4.092604 2.091520 2.417798 1.073619 0.000000 16 H 3.468771 2.094070 3.042769 1.074938 1.822929 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.268332 -0.970463 0.131629 2 1 0 2.041432 -1.397502 1.091424 3 1 0 2.989287 -1.498335 -0.463416 4 6 0 1.690506 0.133402 -0.290526 5 1 0 1.934335 0.524632 -1.264292 6 6 0 0.663561 0.923768 0.479419 7 1 0 0.519051 0.495258 1.463949 8 1 0 1.017063 1.943555 0.606620 9 6 0 -0.703940 0.960558 -0.259746 10 1 0 -1.364041 1.661525 0.239001 11 1 0 -0.542087 1.325289 -1.270810 12 6 0 -1.341369 -0.404124 -0.302175 13 1 0 -0.741634 -1.181986 -0.739114 14 6 0 -2.535242 -0.686021 0.172362 15 1 0 -2.941979 -1.678759 0.131198 16 1 0 -3.162517 0.063607 0.619660 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9981938 1.9418629 1.6645094 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8976661866 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\ANNYGAUCHE1ST HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999899 0.013926 -0.001850 -0.001940 Ang= 1.63 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722997. 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) = -231.692610712 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000224175 -0.001023438 0.001498493 2 1 0.000211175 -0.000051645 -0.000483794 3 1 -0.000097800 0.000140059 -0.000321606 4 6 -0.001195961 0.000488574 -0.000710835 5 1 0.000254616 -0.000485814 -0.000372614 6 6 0.000510575 0.001514123 0.000300993 7 1 0.000331357 -0.000386933 -0.000183932 8 1 -0.000175961 0.000015810 0.000121493 9 6 0.000365422 -0.001040286 -0.001029101 10 1 -0.000066608 -0.000001233 0.000128052 11 1 -0.000250218 0.000014397 0.000069999 12 6 -0.000291704 -0.000468557 0.000369754 13 1 -0.000214429 0.000144257 -0.000112519 14 6 0.000406264 0.001586954 0.000972811 15 1 -0.000212931 -0.000195395 -0.000117805 16 1 0.000202029 -0.000250874 -0.000129390 ------------------------------------------------------------------- Cartesian Forces: Max 0.001586954 RMS 0.000578902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001801649 RMS 0.000452383 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -2.17D-04 DEPred=-2.95D-04 R= 7.36D-01 TightC=F SS= 1.41D+00 RLast= 5.18D-01 DXNew= 2.4000D+00 1.5548D+00 Trust test= 7.36D-01 RLast= 5.18D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 0 Eigenvalues --- 0.00194 0.00244 0.00285 0.01263 0.01335 Eigenvalues --- 0.02679 0.02681 0.02693 0.02872 0.04073 Eigenvalues --- 0.04397 0.05366 0.05481 0.08987 0.09450 Eigenvalues --- 0.12593 0.12910 0.14670 0.15970 0.16000 Eigenvalues --- 0.16001 0.16020 0.16055 0.20646 0.21989 Eigenvalues --- 0.22107 0.24268 0.27454 0.28534 0.32118 Eigenvalues --- 0.36872 0.37208 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37236 0.37375 0.37523 Eigenvalues --- 0.53931 0.62786 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 3 RFO step: Lambda=-3.22826954D-05. DidBck=T Rises=F RFO-DIIS coefs: 0.77600 0.23505 -0.01105 Iteration 1 RMS(Cart)= 0.02277023 RMS(Int)= 0.00021056 Iteration 2 RMS(Cart)= 0.00026276 RMS(Int)= 0.00001024 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00001024 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03095 -0.00012 0.00010 -0.00047 -0.00038 2.03057 R2 2.02871 -0.00006 -0.00005 -0.00017 -0.00022 2.02849 R3 2.48599 0.00119 0.00177 0.00051 0.00228 2.48827 R4 2.03594 -0.00001 0.00002 -0.00031 -0.00029 2.03565 R5 2.84848 0.00106 0.00034 0.00335 0.00369 2.85217 R6 2.04737 0.00022 -0.00005 0.00018 0.00013 2.04750 R7 2.05373 -0.00017 -0.00064 0.00019 -0.00046 2.05328 R8 2.93837 -0.00012 -0.00095 -0.00080 -0.00175 2.93663 R9 2.04914 -0.00007 -0.00012 -0.00022 -0.00034 2.04880 R10 2.05405 0.00018 -0.00060 0.00060 0.00001 2.05406 R11 2.84746 0.00102 0.00046 0.00375 0.00421 2.85166 R12 2.03149 -0.00002 -0.00004 -0.00001 -0.00005 2.03144 R13 2.48553 0.00139 0.00191 0.00064 0.00255 2.48808 R14 2.02885 -0.00007 -0.00007 -0.00018 -0.00025 2.02860 R15 2.03134 -0.00003 0.00013 -0.00033 -0.00019 2.03114 A1 2.02796 0.00037 -0.00010 0.00309 0.00297 2.03093 A2 2.12617 -0.00005 0.00022 -0.00094 -0.00074 2.12544 A3 2.12904 -0.00032 -0.00012 -0.00211 -0.00225 2.12680 A4 2.08902 -0.00010 0.00048 -0.00067 -0.00023 2.08879 A5 2.18378 -0.00019 -0.00162 -0.00014 -0.00179 2.18199 A6 2.01026 0.00029 0.00116 0.00103 0.00215 2.01241 A7 1.92587 -0.00036 0.00116 -0.00160 -0.00046 1.92541 A8 1.90731 -0.00040 0.00036 -0.00293 -0.00257 1.90474 A9 1.94847 0.00093 -0.00111 0.00422 0.00311 1.95158 A10 1.88405 0.00004 -0.00010 -0.00071 -0.00081 1.88324 A11 1.90079 0.00019 0.00032 0.00361 0.00392 1.90470 A12 1.89600 -0.00044 -0.00063 -0.00275 -0.00337 1.89263 A13 1.90924 -0.00054 -0.00128 -0.00147 -0.00274 1.90650 A14 1.89564 -0.00031 0.00108 -0.00108 0.00000 1.89564 A15 1.94336 0.00180 -0.00051 0.00677 0.00626 1.94961 A16 1.87713 0.00027 -0.00001 0.00006 0.00004 1.87717 A17 1.91866 -0.00068 0.00082 -0.00362 -0.00280 1.91587 A18 1.91846 -0.00059 -0.00009 -0.00086 -0.00096 1.91750 A19 2.01614 -0.00002 0.00124 -0.00012 0.00111 2.01725 A20 2.17479 -0.00007 -0.00152 0.00023 -0.00131 2.17348 A21 2.09202 0.00009 0.00025 0.00016 0.00038 2.09241 A22 2.12730 -0.00026 0.00024 -0.00206 -0.00182 2.12548 A23 2.12980 -0.00007 0.00012 -0.00113 -0.00100 2.12880 A24 2.02607 0.00033 -0.00036 0.00319 0.00283 2.02891 D1 -3.12794 -0.00058 -0.00584 -0.01120 -0.01704 3.13821 D2 -0.00407 -0.00024 -0.00422 0.00445 0.00023 -0.00384 D3 0.00879 -0.00008 -0.00279 -0.00168 -0.00446 0.00433 D4 3.13266 0.00026 -0.00117 0.01398 0.01280 -3.13772 D5 0.07228 0.00018 0.01282 -0.01329 -0.00048 0.07180 D6 2.14133 -0.00022 0.01362 -0.01692 -0.00331 2.13803 D7 -2.04407 -0.00045 0.01236 -0.01961 -0.00725 -2.05132 D8 -3.08632 0.00051 0.01437 0.00172 0.01609 -3.07023 D9 -1.01727 0.00010 0.01517 -0.00191 0.01326 -1.00400 D10 1.08051 -0.00012 0.01392 -0.00460 0.00932 1.08983 D11 -2.98588 0.00026 -0.00005 0.01896 0.01892 -2.96697 D12 -0.94172 0.00010 -0.00017 0.01759 0.01743 -0.92429 D13 1.17312 0.00030 0.00011 0.02008 0.02020 1.19332 D14 1.16646 -0.00003 -0.00100 0.01576 0.01475 1.18121 D15 -3.07256 -0.00019 -0.00112 0.01439 0.01326 -3.05930 D16 -0.95773 0.00001 -0.00084 0.01688 0.01603 -0.94169 D17 -0.88148 0.00006 -0.00071 0.01614 0.01543 -0.86604 D18 1.16269 -0.00010 -0.00083 0.01478 0.01395 1.17664 D19 -3.00566 0.00010 -0.00055 0.01726 0.01672 -2.98894 D20 -0.97549 -0.00032 -0.04215 0.00266 -0.03950 -1.01499 D21 2.14279 -0.00013 -0.04356 0.01610 -0.02746 2.11533 D22 -3.09420 -0.00037 -0.04076 0.00249 -0.03828 -3.13247 D23 0.02409 -0.00017 -0.04217 0.01593 -0.02624 -0.00215 D24 1.12596 0.00007 -0.04119 0.00513 -0.03606 1.08990 D25 -2.03894 0.00026 -0.04260 0.01857 -0.02403 -2.06296 D26 -3.12637 -0.00017 0.00300 -0.01312 -0.01011 -3.13648 D27 0.02022 -0.00034 0.00234 -0.01628 -0.01393 0.00628 D28 -0.00903 0.00003 0.00155 0.00086 0.00241 -0.00661 D29 3.13756 -0.00014 0.00089 -0.00230 -0.00141 3.13615 Item Value Threshold Converged? Maximum Force 0.001802 0.000450 NO RMS Force 0.000452 0.000300 NO Maximum Displacement 0.072631 0.001800 NO RMS Displacement 0.022767 0.001200 NO Predicted change in Energy=-5.599285D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.372135 -1.457291 0.506564 2 1 0 -0.520087 -1.532031 1.156987 3 1 0 -2.085577 -2.257423 0.561730 4 6 0 -1.527501 -0.443337 -0.318999 5 1 0 -2.393439 -0.404096 -0.958544 6 6 0 -0.569436 0.714512 -0.458633 7 1 0 0.302630 0.558567 0.165175 8 1 0 -0.235001 0.777584 -1.490505 9 6 0 -1.235574 2.064895 -0.074412 10 1 0 -0.578145 2.880060 -0.355012 11 1 0 -2.154256 2.173330 -0.645158 12 6 0 -1.537666 2.137939 1.402271 13 1 0 -2.178553 1.363775 1.783772 14 6 0 -1.064344 3.058210 2.216270 15 1 0 -1.304857 3.065443 3.262444 16 1 0 -0.417197 3.844244 1.871854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074534 0.000000 3 H 1.073430 1.825180 0.000000 4 C 1.316737 2.092528 2.092377 0.000000 5 H 2.073360 3.042557 2.416781 1.077221 0.000000 6 C 2.508518 2.767602 3.488871 1.509305 2.197312 7 H 2.642928 2.455840 3.713568 2.141872 3.075426 8 H 3.205624 3.524884 4.104579 2.129232 2.517579 9 C 3.572391 3.868610 4.450799 2.536981 2.866750 10 H 4.492811 4.664339 5.431989 3.456522 3.800688 11 H 3.888392 4.432599 4.592698 2.710378 2.607403 12 C 3.708823 3.816321 4.508427 3.102557 3.573197 13 H 3.199998 3.395447 3.822970 2.848012 3.269838 14 C 4.838139 4.742216 5.660069 4.347751 4.881957 15 H 5.296652 5.117185 6.019657 5.018749 5.571306 16 H 5.557176 5.424569 6.459896 4.941251 5.474037 6 7 8 9 10 6 C 0.000000 7 H 1.083492 0.000000 8 H 1.086547 1.754506 0.000000 9 C 1.553995 2.166218 2.159545 0.000000 10 H 2.168043 2.536866 2.414021 1.084179 0.000000 11 H 2.162081 3.049654 2.519178 1.086961 1.751507 12 C 2.535069 2.722409 3.451906 1.509035 2.135291 13 H 2.835345 3.069933 3.852519 2.198551 3.071616 14 C 3.590677 3.510531 4.430491 2.502643 2.622903 15 H 4.462525 4.296687 5.382324 3.484322 3.694383 16 H 3.905070 3.771814 4.554454 2.761118 2.431972 11 12 13 14 15 11 H 0.000000 12 C 2.138552 0.000000 13 H 2.560405 1.074993 0.000000 14 C 3.187271 1.316635 2.073555 0.000000 15 H 4.097157 2.091580 2.417745 1.073489 0.000000 16 H 3.484921 2.094621 3.043495 1.074835 1.824339 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.283783 -0.966193 0.130923 2 1 0 2.052699 -1.402084 1.085502 3 1 0 3.021665 -1.475295 -0.459499 4 6 0 1.699363 0.137129 -0.287323 5 1 0 1.959025 0.546555 -1.249275 6 6 0 0.658949 0.912073 0.484040 7 1 0 0.511975 0.472611 1.463441 8 1 0 1.006058 1.932082 0.624324 9 6 0 -0.702190 0.954626 -0.264554 10 1 0 -1.360012 1.660259 0.230214 11 1 0 -0.531422 1.318296 -1.274538 12 6 0 -1.355381 -0.404865 -0.312658 13 1 0 -0.776618 -1.181653 -0.778750 14 6 0 -2.545575 -0.678855 0.179173 15 1 0 -2.966587 -1.664832 0.124612 16 1 0 -3.150480 0.070573 0.656369 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0486894 1.9209197 1.6545066 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5651352749 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.82D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\ANNYGAUCHE1ST HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001801 0.000237 0.000039 Ang= -0.21 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692653095 A.U. after 10 cycles NFock= 10 Conv=0.78D-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 0.000121218 0.000129813 -0.000324319 2 1 -0.000072627 0.000060210 0.000022504 3 1 -0.000142032 0.000121915 0.000141593 4 6 0.000451142 -0.000495481 -0.000081456 5 1 -0.000072518 0.000066474 0.000091616 6 6 -0.000497115 0.000444571 0.000342816 7 1 0.000107001 -0.000107751 -0.000042936 8 1 -0.000052231 -0.000159320 -0.000109933 9 6 0.000723167 -0.000584524 0.000252321 10 1 -0.000032811 0.000238502 0.000098983 11 1 -0.000175699 0.000097184 0.000180987 12 6 -0.000359292 0.000746307 -0.000226052 13 1 -0.000000531 -0.000154590 -0.000051458 14 6 0.000018923 -0.000323215 -0.000265088 15 1 0.000086194 -0.000108341 0.000013743 16 1 -0.000102790 0.000028245 -0.000043320 ------------------------------------------------------------------- Cartesian Forces: Max 0.000746307 RMS 0.000263900 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000479220 RMS 0.000137460 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 4 5 6 DE= -4.24D-05 DEPred=-5.60D-05 R= 7.57D-01 TightC=F SS= 1.41D+00 RLast= 1.02D-01 DXNew= 2.6148D+00 3.0484D-01 Trust test= 7.57D-01 RLast= 1.02D-01 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00250 0.00304 0.01271 0.01544 Eigenvalues --- 0.02654 0.02681 0.02847 0.03026 0.04018 Eigenvalues --- 0.04541 0.05363 0.05494 0.08923 0.09201 Eigenvalues --- 0.12621 0.12936 0.14576 0.15796 0.16000 Eigenvalues --- 0.16001 0.16021 0.16056 0.20581 0.21527 Eigenvalues --- 0.21992 0.22722 0.27957 0.28885 0.31946 Eigenvalues --- 0.36824 0.37176 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37240 0.37393 0.37514 Eigenvalues --- 0.53943 0.63142 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 3 RFO step: Lambda=-3.83592893D-06. DidBck=T Rises=F RFO-DIIS coefs: 0.74709 0.21346 0.00198 0.03747 Iteration 1 RMS(Cart)= 0.01107441 RMS(Int)= 0.00003788 Iteration 2 RMS(Cart)= 0.00005643 RMS(Int)= 0.00000172 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03057 -0.00005 0.00005 -0.00018 -0.00013 2.03044 R2 2.02849 0.00001 0.00006 -0.00005 0.00002 2.02851 R3 2.48827 -0.00035 -0.00060 0.00028 -0.00033 2.48795 R4 2.03565 0.00001 0.00001 0.00001 0.00002 2.03567 R5 2.85217 -0.00011 -0.00061 0.00078 0.00017 2.85235 R6 2.04750 0.00008 -0.00002 0.00030 0.00029 2.04779 R7 2.05328 0.00008 0.00013 0.00002 0.00015 2.05343 R8 2.93663 -0.00013 0.00027 -0.00067 -0.00040 2.93622 R9 2.04880 0.00013 0.00017 0.00016 0.00032 2.04913 R10 2.05406 0.00006 -0.00008 0.00029 0.00021 2.05427 R11 2.85166 -0.00048 -0.00062 -0.00018 -0.00080 2.85086 R12 2.03144 0.00009 -0.00004 0.00022 0.00018 2.03162 R13 2.48808 -0.00046 -0.00063 0.00021 -0.00042 2.48766 R14 2.02860 -0.00001 0.00005 -0.00007 -0.00003 2.02857 R15 2.03114 -0.00003 0.00007 -0.00010 -0.00003 2.03111 A1 2.03093 0.00003 -0.00048 0.00088 0.00040 2.03133 A2 2.12544 0.00000 0.00011 -0.00011 0.00000 2.12544 A3 2.12680 -0.00003 0.00038 -0.00076 -0.00038 2.12641 A4 2.08879 -0.00002 0.00007 -0.00024 -0.00016 2.08862 A5 2.18199 0.00003 0.00015 -0.00012 0.00004 2.18203 A6 2.01241 -0.00002 -0.00026 0.00036 0.00011 2.01251 A7 1.92541 -0.00011 -0.00009 -0.00052 -0.00061 1.92481 A8 1.90474 -0.00012 0.00075 -0.00222 -0.00147 1.90327 A9 1.95158 0.00011 -0.00044 0.00165 0.00121 1.95279 A10 1.88324 -0.00001 0.00028 -0.00077 -0.00049 1.88275 A11 1.90470 0.00006 -0.00092 0.00226 0.00134 1.90604 A12 1.89263 0.00007 0.00044 -0.00049 -0.00004 1.89259 A13 1.90650 0.00014 0.00027 0.00116 0.00143 1.90793 A14 1.89564 0.00010 -0.00010 0.00055 0.00046 1.89610 A15 1.94961 0.00013 -0.00103 0.00280 0.00177 1.95139 A16 1.87717 0.00000 0.00009 -0.00024 -0.00015 1.87701 A17 1.91587 -0.00009 0.00051 -0.00107 -0.00057 1.91530 A18 1.91750 -0.00029 0.00029 -0.00328 -0.00299 1.91452 A19 2.01725 -0.00010 0.00026 -0.00075 -0.00049 2.01676 A20 2.17348 -0.00001 -0.00018 0.00002 -0.00016 2.17332 A21 2.09241 0.00012 -0.00013 0.00070 0.00057 2.09297 A22 2.12548 -0.00003 0.00043 -0.00070 -0.00027 2.12521 A23 2.12880 -0.00002 0.00009 -0.00022 -0.00013 2.12867 A24 2.02891 0.00005 -0.00053 0.00092 0.00040 2.02930 D1 3.13821 0.00015 0.00392 -0.00080 0.00312 3.14133 D2 -0.00384 -0.00001 -0.00068 -0.00289 -0.00357 -0.00741 D3 0.00433 -0.00012 0.00092 -0.00289 -0.00197 0.00236 D4 -3.13772 -0.00028 -0.00368 -0.00498 -0.00866 3.13681 D5 0.07180 0.00016 0.01072 -0.00277 0.00795 0.07976 D6 2.13803 0.00001 0.01148 -0.00537 0.00611 2.14414 D7 -2.05132 0.00009 0.01226 -0.00641 0.00585 -2.04547 D8 -3.07023 0.00000 0.00630 -0.00478 0.00153 -3.06870 D9 -1.00400 -0.00015 0.00706 -0.00738 -0.00032 -1.00432 D10 1.08983 -0.00007 0.00784 -0.00842 -0.00058 1.08925 D11 -2.96697 -0.00007 -0.00687 -0.00513 -0.01200 -2.97897 D12 -0.92429 0.00007 -0.00666 -0.00446 -0.01113 -0.93542 D13 1.19332 -0.00014 -0.00701 -0.00641 -0.01343 1.17989 D14 1.18121 -0.00004 -0.00584 -0.00713 -0.01297 1.16824 D15 -3.05930 0.00009 -0.00563 -0.00646 -0.01209 -3.07139 D16 -0.94169 -0.00011 -0.00598 -0.00841 -0.01439 -0.95609 D17 -0.86604 -0.00010 -0.00591 -0.00719 -0.01310 -0.87914 D18 1.17664 0.00003 -0.00571 -0.00652 -0.01223 1.16441 D19 -2.98894 -0.00017 -0.00606 -0.00847 -0.01453 -3.00347 D20 -1.01499 0.00013 -0.00583 0.00234 -0.00349 -1.01848 D21 2.11533 -0.00001 -0.00903 -0.00112 -0.01015 2.10518 D22 -3.13247 -0.00007 -0.00584 -0.00026 -0.00609 -3.13856 D23 -0.00215 -0.00021 -0.00903 -0.00372 -0.01275 -0.01490 D24 1.08990 0.00015 -0.00643 0.00265 -0.00378 1.08612 D25 -2.06296 0.00001 -0.00963 -0.00081 -0.01044 -2.07340 D26 -3.13648 0.00019 0.00285 0.00365 0.00650 -3.12998 D27 0.00628 0.00017 0.00392 0.00115 0.00507 0.01135 D28 -0.00661 0.00004 -0.00047 0.00004 -0.00044 -0.00705 D29 3.13615 0.00002 0.00060 -0.00246 -0.00186 3.13429 Item Value Threshold Converged? Maximum Force 0.000479 0.000450 NO RMS Force 0.000137 0.000300 YES Maximum Displacement 0.032750 0.001800 NO RMS Displacement 0.011094 0.001200 NO Predicted change in Energy=-9.404606D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.367804 -1.451858 0.513766 2 1 0 -0.513422 -1.523430 1.161364 3 1 0 -2.084008 -2.248765 0.579061 4 6 0 -1.525698 -0.442581 -0.316758 5 1 0 -2.395515 -0.405115 -0.951140 6 6 0 -0.569722 0.716250 -0.463384 7 1 0 0.306794 0.560651 0.154510 8 1 0 -0.242132 0.777089 -1.497666 9 6 0 -1.233627 2.067136 -0.077925 10 1 0 -0.573403 2.882428 -0.352188 11 1 0 -2.149886 2.180200 -0.651868 12 6 0 -1.545280 2.137848 1.396449 13 1 0 -2.194275 1.366787 1.770724 14 6 0 -1.065443 3.048028 2.217589 15 1 0 -1.308776 3.050420 3.263118 16 1 0 -0.408940 3.829291 1.880153 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074465 0.000000 3 H 1.073439 1.825357 0.000000 4 C 1.316564 2.092315 2.092009 0.000000 5 H 2.073116 3.042297 2.416112 1.077230 0.000000 6 C 2.508476 2.767515 3.488706 1.509397 2.197473 7 H 2.642638 2.455586 3.713354 2.141634 3.075328 8 H 3.206431 3.526531 4.106226 2.128304 2.516616 9 C 3.570913 3.866095 4.447671 2.537917 2.867841 10 H 4.490766 4.658971 5.429391 3.458873 3.806149 11 H 3.893867 4.436519 4.597310 2.716779 2.614145 12 C 3.700894 3.811161 4.494522 3.097430 3.563809 13 H 3.194958 3.398520 3.808469 2.842250 3.254025 14 C 4.821141 4.724252 5.637221 4.338098 4.871769 15 H 5.275692 5.096083 5.990535 5.006358 5.557130 16 H 5.538679 5.401776 6.437503 4.931780 5.467439 6 7 8 9 10 6 C 0.000000 7 H 1.083644 0.000000 8 H 1.086626 1.754381 0.000000 9 C 1.553783 2.167123 2.159385 0.000000 10 H 2.169033 2.534193 2.419568 1.084351 0.000000 11 H 2.162313 3.050978 2.514681 1.087072 1.751637 12 C 2.536067 2.731326 3.453370 1.508611 2.134637 13 H 2.837888 3.085021 3.852399 2.197917 3.071017 14 C 3.587554 3.510894 4.431492 2.501964 2.621694 15 H 4.458852 4.297960 5.382455 3.483542 3.693159 16 H 3.899876 3.764854 4.555592 2.760321 2.430420 11 12 13 14 15 11 H 0.000000 12 C 2.136106 0.000000 13 H 2.555888 1.075087 0.000000 14 C 3.187935 1.316412 2.073770 0.000000 15 H 4.097788 2.091213 2.417844 1.073474 0.000000 16 H 3.487338 2.094329 3.043570 1.074817 1.824536 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275640 -0.970111 0.133307 2 1 0 2.043752 -1.401778 1.089532 3 1 0 3.005883 -1.487646 -0.459293 4 6 0 1.697216 0.135378 -0.287001 5 1 0 1.955514 0.538703 -1.251904 6 6 0 0.659746 0.916584 0.482189 7 1 0 0.515740 0.483453 1.465013 8 1 0 1.010380 1.936435 0.615292 9 6 0 -0.703278 0.958819 -0.262540 10 1 0 -1.363293 1.659419 0.236815 11 1 0 -0.536645 1.327699 -1.271444 12 6 0 -1.353168 -0.401443 -0.319443 13 1 0 -0.774558 -1.172241 -0.795774 14 6 0 -2.536774 -0.684355 0.182533 15 1 0 -2.953123 -1.672189 0.126113 16 1 0 -3.139944 0.058915 0.671375 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9995337 1.9303996 1.6597476 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6418462500 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\ANNYGAUCHE1ST HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000001 -0.000191 0.000055 Ang= 0.02 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692660331 A.U. after 9 cycles NFock= 9 Conv=0.91D-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 -0.000033679 0.000122657 -0.000075437 2 1 -0.000027335 0.000009426 0.000028750 3 1 0.000048843 -0.000057720 -0.000044287 4 6 0.000009987 0.000058579 0.000210962 5 1 -0.000009681 0.000019585 -0.000009802 6 6 -0.000110829 0.000065661 0.000009847 7 1 -0.000040431 0.000035913 0.000025361 8 1 0.000041827 0.000040790 -0.000051401 9 6 -0.000014323 -0.000165646 0.000086134 10 1 0.000008392 -0.000021729 -0.000022921 11 1 -0.000015519 -0.000000794 -0.000094722 12 6 0.000251337 -0.000044652 0.000007229 13 1 -0.000028786 0.000040689 -0.000006249 14 6 0.000015260 -0.000181537 -0.000055274 15 1 -0.000041189 0.000056240 -0.000002144 16 1 -0.000053875 0.000022536 -0.000006047 ------------------------------------------------------------------- Cartesian Forces: Max 0.000251337 RMS 0.000074130 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000331531 RMS 0.000065071 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 DE= -7.24D-06 DEPred=-9.40D-06 R= 7.69D-01 TightC=F SS= 1.41D+00 RLast= 4.77D-02 DXNew= 2.6148D+00 1.4305D-01 Trust test= 7.69D-01 RLast= 4.77D-02 DXMaxT set to 1.55D+00 ITU= 1 1 1 1 1 1 0 Eigenvalues --- 0.00202 0.00254 0.00298 0.01275 0.01647 Eigenvalues --- 0.02673 0.02713 0.02901 0.03173 0.04182 Eigenvalues --- 0.04560 0.05365 0.05489 0.09020 0.09405 Eigenvalues --- 0.12624 0.13007 0.14600 0.15781 0.16000 Eigenvalues --- 0.16001 0.16027 0.16057 0.20700 0.21525 Eigenvalues --- 0.21992 0.22602 0.27951 0.28651 0.33742 Eigenvalues --- 0.36730 0.37156 0.37229 0.37230 0.37230 Eigenvalues --- 0.37230 0.37235 0.37294 0.37396 0.37526 Eigenvalues --- 0.53939 0.62660 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 3 RFO step: Lambda=-6.22162889D-07. DidBck=T Rises=F RFO-DIIS coefs: 0.72268 0.20929 0.06835 -0.01166 0.01134 Iteration 1 RMS(Cart)= 0.00172763 RMS(Int)= 0.00000242 Iteration 2 RMS(Cart)= 0.00000368 RMS(Int)= 0.00000068 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000068 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 -0.00001 0.00004 -0.00005 -0.00001 2.03044 R2 2.02851 0.00001 0.00001 0.00001 0.00002 2.02853 R3 2.48795 -0.00012 -0.00016 -0.00005 -0.00022 2.48773 R4 2.03567 0.00001 0.00000 0.00005 0.00004 2.03572 R5 2.85235 -0.00010 -0.00022 -0.00010 -0.00032 2.85203 R6 2.04779 -0.00002 -0.00008 0.00006 -0.00002 2.04777 R7 2.05343 0.00006 0.00003 0.00011 0.00013 2.05356 R8 2.93622 -0.00033 0.00023 -0.00096 -0.00073 2.93549 R9 2.04913 -0.00001 -0.00004 0.00005 0.00001 2.04913 R10 2.05427 0.00006 -0.00005 0.00020 0.00015 2.05442 R11 2.85086 -0.00010 0.00004 -0.00046 -0.00042 2.85044 R12 2.03162 -0.00001 -0.00006 0.00004 -0.00002 2.03160 R13 2.48766 -0.00014 -0.00015 -0.00011 -0.00026 2.48740 R14 2.02857 0.00001 0.00002 0.00000 0.00002 2.02859 R15 2.03111 -0.00001 0.00002 -0.00005 -0.00003 2.03108 A1 2.03133 -0.00002 -0.00023 0.00006 -0.00017 2.03116 A2 2.12544 0.00000 0.00002 0.00001 0.00003 2.12547 A3 2.12641 0.00002 0.00021 -0.00008 0.00014 2.12655 A4 2.08862 0.00001 0.00004 -0.00002 0.00003 2.08865 A5 2.18203 0.00002 0.00011 0.00003 0.00014 2.18216 A6 2.01251 -0.00003 -0.00015 0.00000 -0.00015 2.01236 A7 1.92481 0.00005 0.00008 -0.00002 0.00006 1.92486 A8 1.90327 0.00007 0.00059 -0.00024 0.00036 1.90363 A9 1.95279 -0.00012 -0.00039 0.00002 -0.00037 1.95242 A10 1.88275 0.00000 0.00022 -0.00010 0.00011 1.88287 A11 1.90604 -0.00001 -0.00063 0.00030 -0.00034 1.90570 A12 1.89259 0.00002 0.00016 0.00004 0.00020 1.89279 A13 1.90793 0.00003 -0.00027 0.00030 0.00004 1.90797 A14 1.89610 0.00001 -0.00021 0.00023 0.00002 1.89611 A15 1.95139 -0.00017 -0.00073 0.00019 -0.00054 1.95085 A16 1.87701 -0.00003 0.00007 -0.00014 -0.00007 1.87694 A17 1.91530 0.00006 0.00025 -0.00018 0.00007 1.91536 A18 1.91452 0.00011 0.00091 -0.00041 0.00051 1.91502 A19 2.01676 0.00000 0.00015 -0.00025 -0.00009 2.01666 A20 2.17332 0.00002 0.00007 0.00009 0.00015 2.17347 A21 2.09297 -0.00002 -0.00021 0.00018 -0.00003 2.09295 A22 2.12521 0.00003 0.00018 -0.00001 0.00016 2.12538 A23 2.12867 -0.00001 0.00005 -0.00008 -0.00003 2.12863 A24 2.02930 -0.00001 -0.00023 0.00010 -0.00013 2.02917 D1 3.14133 0.00002 0.00049 -0.00055 -0.00007 3.14126 D2 -0.00741 0.00005 0.00102 0.00060 0.00161 -0.00580 D3 0.00236 0.00006 0.00093 -0.00024 0.00069 0.00306 D4 3.13681 0.00009 0.00146 0.00091 0.00237 3.13918 D5 0.07976 -0.00005 0.00020 -0.00064 -0.00043 0.07932 D6 2.14414 0.00001 0.00088 -0.00092 -0.00004 2.14409 D7 -2.04547 0.00001 0.00122 -0.00101 0.00021 -2.04526 D8 -3.06870 -0.00002 0.00071 0.00047 0.00118 -3.06752 D9 -1.00432 0.00004 0.00139 0.00018 0.00157 -1.00275 D10 1.08925 0.00004 0.00173 0.00009 0.00182 1.09108 D11 -2.97897 -0.00002 0.00144 -0.00094 0.00050 -2.97846 D12 -0.93542 -0.00003 0.00126 -0.00081 0.00045 -0.93497 D13 1.17989 0.00000 0.00180 -0.00105 0.00075 1.18064 D14 1.16824 0.00001 0.00204 -0.00113 0.00091 1.16915 D15 -3.07139 0.00000 0.00186 -0.00100 0.00085 -3.07054 D16 -0.95609 0.00003 0.00239 -0.00124 0.00116 -0.95493 D17 -0.87914 0.00001 0.00204 -0.00120 0.00085 -0.87829 D18 1.16441 0.00000 0.00186 -0.00107 0.00079 1.16520 D19 -3.00347 0.00003 0.00240 -0.00130 0.00109 -3.00237 D20 -1.01848 -0.00002 0.00130 -0.00018 0.00112 -1.01736 D21 2.10518 0.00003 0.00236 0.00087 0.00323 2.10841 D22 -3.13856 0.00002 0.00196 -0.00057 0.00139 -3.13718 D23 -0.01490 0.00006 0.00301 0.00049 0.00350 -0.01140 D24 1.08612 -0.00005 0.00118 -0.00005 0.00113 1.08725 D25 -2.07340 0.00000 0.00223 0.00101 0.00324 -2.07015 D26 -3.12998 -0.00008 -0.00119 -0.00112 -0.00231 -3.13229 D27 0.01135 0.00003 -0.00047 0.00091 0.00044 0.01179 D28 -0.00705 -0.00003 -0.00008 -0.00003 -0.00011 -0.00716 D29 3.13429 0.00007 0.00064 0.00200 0.00264 3.13692 Item Value Threshold Converged? Maximum Force 0.000332 0.000450 YES RMS Force 0.000065 0.000300 YES Maximum Displacement 0.006778 0.001800 NO RMS Displacement 0.001727 0.001200 NO Predicted change in Energy=-9.541336D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.368810 -1.451517 0.513606 2 1 0 -0.515150 -1.522962 1.162161 3 1 0 -2.084334 -2.249167 0.577453 4 6 0 -1.526172 -0.442134 -0.316709 5 1 0 -2.395263 -0.404843 -0.952135 6 6 0 -0.569748 0.716096 -0.463421 7 1 0 0.306611 0.560290 0.154624 8 1 0 -0.242029 0.777108 -1.497725 9 6 0 -1.233151 2.066643 -0.077475 10 1 0 -0.573112 2.881957 -0.352135 11 1 0 -2.149859 2.179843 -0.650825 12 6 0 -1.543074 2.136633 1.397070 13 1 0 -2.190689 1.364673 1.771849 14 6 0 -1.065299 3.048369 2.217467 15 1 0 -1.308946 3.051419 3.262932 16 1 0 -0.412113 3.831972 1.879067 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074460 0.000000 3 H 1.073451 1.825266 0.000000 4 C 1.316449 2.092226 2.091994 0.000000 5 H 2.073048 3.042246 2.416164 1.077254 0.000000 6 C 2.508312 2.767468 3.488578 1.509228 2.197237 7 H 2.642587 2.455679 3.713280 2.141518 3.075145 8 H 3.206534 3.527026 4.105947 2.128468 2.516167 9 C 3.570046 3.864905 4.447434 2.537136 2.867713 10 H 4.490171 4.658300 5.429214 3.458202 3.805692 11 H 3.892648 4.435083 4.596640 2.715766 2.613736 12 C 3.699418 3.808470 4.494438 3.096347 3.564280 13 H 3.192112 3.393756 3.807589 2.840459 3.254708 14 C 4.821227 4.723706 5.638436 4.337979 4.872356 15 H 5.276249 5.095911 5.992432 5.006589 5.558113 16 H 5.540308 5.403692 6.439781 4.932601 5.468016 6 7 8 9 10 6 C 0.000000 7 H 1.083632 0.000000 8 H 1.086696 1.754501 0.000000 9 C 1.553395 2.166527 2.159244 0.000000 10 H 2.168721 2.533941 2.419170 1.084355 0.000000 11 H 2.162043 3.050564 2.514900 1.087151 1.751659 12 C 2.535096 2.729443 3.452660 1.508387 2.134491 13 H 2.836288 3.082037 3.851314 2.197644 3.070832 14 C 3.587788 3.511124 4.431597 2.501743 2.621601 15 H 4.459355 4.298526 5.382811 3.483367 3.693084 16 H 3.901382 3.767516 4.556737 2.760172 2.430373 11 12 13 14 15 11 H 0.000000 12 C 2.136335 0.000000 13 H 2.556466 1.075075 0.000000 14 C 3.187115 1.316276 2.073622 0.000000 15 H 4.096861 2.091194 2.417832 1.073485 0.000000 16 H 3.485634 2.094175 3.043418 1.074803 1.824460 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275307 -0.970061 0.133021 2 1 0 2.042606 -1.402497 1.088696 3 1 0 3.006956 -1.486595 -0.458739 4 6 0 1.696878 0.135345 -0.287140 5 1 0 1.956069 0.539495 -1.251484 6 6 0 0.659762 0.916686 0.482058 7 1 0 0.515543 0.483497 1.464812 8 1 0 1.010252 1.936657 0.615188 9 6 0 -0.702924 0.958390 -0.262513 10 1 0 -1.362918 1.659445 0.236242 11 1 0 -0.536285 1.326500 -1.271782 12 6 0 -1.352348 -0.401922 -0.317568 13 1 0 -0.773062 -1.173356 -0.792019 14 6 0 -2.537169 -0.683834 0.181738 15 1 0 -2.954115 -1.671409 0.124967 16 1 0 -3.142073 0.060646 0.666549 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0044561 1.9308189 1.6599458 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6685279967 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\ANNYGAUCHE1ST HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000086 0.000052 0.000024 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661135 A.U. after 8 cycles NFock= 8 Conv=0.98D-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 -0.000000295 -0.000025323 0.000011887 2 1 -0.000002725 0.000002384 0.000010837 3 1 0.000001412 -0.000000882 0.000005541 4 6 0.000021085 -0.000008243 -0.000055017 5 1 -0.000012629 0.000017368 0.000015106 6 6 -0.000036098 0.000074345 0.000017658 7 1 -0.000008619 0.000002666 0.000000899 8 1 0.000010826 -0.000012883 -0.000003088 9 6 0.000037964 -0.000060642 -0.000009974 10 1 -0.000001801 -0.000001774 -0.000017569 11 1 -0.000000507 0.000005799 -0.000014456 12 6 -0.000042354 -0.000008740 -0.000016208 13 1 0.000030671 -0.000016072 0.000015672 14 6 -0.000050766 0.000061604 0.000026542 15 1 0.000020719 -0.000008250 0.000004152 16 1 0.000033117 -0.000021357 0.000008018 ------------------------------------------------------------------- Cartesian Forces: Max 0.000074345 RMS 0.000025517 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000055474 RMS 0.000014642 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 DE= -8.04D-07 DEPred=-9.54D-07 R= 8.43D-01 Trust test= 8.43D-01 RLast= 8.65D-03 DXMaxT set to 1.55D+00 ITU= 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00203 0.00251 0.00313 0.01282 0.01740 Eigenvalues --- 0.02664 0.02792 0.03008 0.03619 0.04238 Eigenvalues --- 0.04602 0.05357 0.05506 0.09056 0.09331 Eigenvalues --- 0.12609 0.12975 0.14593 0.15783 0.15989 Eigenvalues --- 0.16000 0.16012 0.16057 0.20664 0.21396 Eigenvalues --- 0.21995 0.22413 0.27932 0.29232 0.31016 Eigenvalues --- 0.36672 0.37158 0.37214 0.37229 0.37230 Eigenvalues --- 0.37230 0.37239 0.37248 0.37348 0.37516 Eigenvalues --- 0.53952 0.64412 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-4.36457231D-08. DidBck=T Rises=F RFO-DIIS coefs: 0.70083 0.21609 0.06254 0.02269 -0.00215 Iteration 1 RMS(Cart)= 0.00089631 RMS(Int)= 0.00000050 Iteration 2 RMS(Cart)= 0.00000051 RMS(Int)= 0.00000022 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00000 0.00002 -0.00002 0.00000 2.03044 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48773 0.00004 0.00003 0.00001 0.00004 2.48777 R4 2.03572 0.00000 -0.00001 0.00001 0.00001 2.03572 R5 2.85203 0.00001 0.00000 0.00000 0.00000 2.85203 R6 2.04777 -0.00001 -0.00002 0.00000 -0.00002 2.04775 R7 2.05356 0.00001 -0.00004 0.00006 0.00002 2.05358 R8 2.93549 -0.00006 0.00030 -0.00050 -0.00020 2.93529 R9 2.04913 0.00000 -0.00002 0.00002 -0.00001 2.04913 R10 2.05442 0.00001 -0.00006 0.00009 0.00003 2.05445 R11 2.85044 0.00004 0.00010 -0.00003 0.00007 2.85051 R12 2.03160 0.00000 -0.00001 0.00000 -0.00001 2.03159 R13 2.48740 0.00005 0.00004 0.00001 0.00005 2.48745 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00001 -0.00002 0.00000 2.03108 A1 2.03116 -0.00001 -0.00004 0.00002 -0.00002 2.03114 A2 2.12547 0.00000 0.00000 -0.00001 0.00000 2.12547 A3 2.12655 0.00000 0.00004 -0.00001 0.00003 2.12658 A4 2.08865 0.00000 0.00001 0.00001 0.00001 2.08866 A5 2.18216 0.00000 0.00001 0.00001 0.00002 2.18218 A6 2.01236 -0.00001 -0.00002 -0.00002 -0.00003 2.01233 A7 1.92486 0.00000 0.00003 -0.00004 -0.00001 1.92485 A8 1.90363 -0.00001 0.00006 -0.00009 -0.00003 1.90360 A9 1.95242 0.00001 -0.00004 0.00004 0.00000 1.95241 A10 1.88287 0.00000 0.00002 -0.00004 -0.00001 1.88285 A11 1.90570 -0.00001 -0.00009 0.00003 -0.00006 1.90564 A12 1.89279 0.00001 0.00002 0.00010 0.00012 1.89291 A13 1.90797 0.00000 -0.00006 0.00003 -0.00003 1.90794 A14 1.89611 0.00000 -0.00005 0.00004 -0.00002 1.89610 A15 1.95085 0.00000 -0.00011 0.00006 -0.00005 1.95080 A16 1.87694 -0.00001 0.00003 -0.00012 -0.00009 1.87686 A17 1.91536 0.00001 0.00008 -0.00004 0.00004 1.91541 A18 1.91502 0.00001 0.00012 0.00002 0.00013 1.91516 A19 2.01666 0.00000 0.00003 -0.00002 0.00001 2.01667 A20 2.17347 0.00001 0.00001 0.00004 0.00005 2.17352 A21 2.09295 -0.00002 -0.00005 -0.00002 -0.00007 2.09287 A22 2.12538 0.00001 0.00001 0.00002 0.00003 2.12541 A23 2.12863 0.00000 0.00004 -0.00006 -0.00002 2.12861 A24 2.02917 0.00000 -0.00005 0.00004 -0.00001 2.02916 D1 3.14126 0.00002 0.00017 0.00044 0.00061 -3.14132 D2 -0.00580 0.00000 -0.00015 0.00020 0.00005 -0.00575 D3 0.00306 0.00000 0.00007 0.00033 0.00040 0.00346 D4 3.13918 -0.00001 -0.00024 0.00008 -0.00016 3.13902 D5 0.07932 0.00001 -0.00067 0.00041 -0.00026 0.07906 D6 2.14409 0.00000 -0.00058 0.00028 -0.00030 2.14379 D7 -2.04526 0.00001 -0.00054 0.00037 -0.00017 -2.04543 D8 -3.06752 -0.00001 -0.00097 0.00017 -0.00080 -3.06832 D9 -1.00275 -0.00002 -0.00088 0.00004 -0.00084 -1.00359 D10 1.09108 0.00000 -0.00084 0.00014 -0.00071 1.09037 D11 -2.97846 0.00001 0.00046 0.00060 0.00106 -2.97740 D12 -0.93497 0.00000 0.00044 0.00049 0.00093 -0.93403 D13 1.18064 0.00000 0.00048 0.00058 0.00106 1.18170 D14 1.16915 0.00001 0.00052 0.00061 0.00112 1.17027 D15 -3.07054 0.00000 0.00049 0.00050 0.00100 -3.06954 D16 -0.95493 0.00000 0.00053 0.00059 0.00112 -0.95381 D17 -0.87829 0.00001 0.00053 0.00058 0.00111 -0.87719 D18 1.16520 0.00000 0.00051 0.00047 0.00098 1.16618 D19 -3.00237 0.00000 0.00055 0.00056 0.00110 -3.00127 D20 -1.01736 0.00001 0.00119 0.00022 0.00141 -1.01595 D21 2.10841 -0.00001 0.00088 -0.00016 0.00072 2.10913 D22 -3.13718 0.00001 0.00129 0.00016 0.00145 -3.13572 D23 -0.01140 0.00000 0.00098 -0.00022 0.00075 -0.01064 D24 1.08725 0.00001 0.00113 0.00032 0.00145 1.08870 D25 -2.07015 -0.00001 0.00082 -0.00007 0.00075 -2.06940 D26 -3.13229 0.00003 0.00033 0.00039 0.00072 -3.13158 D27 0.01179 -0.00003 -0.00029 -0.00016 -0.00045 0.01134 D28 -0.00716 0.00001 0.00001 -0.00001 -0.00001 -0.00717 D29 3.13692 -0.00004 -0.00061 -0.00056 -0.00118 3.13575 Item Value Threshold Converged? Maximum Force 0.000055 0.000450 YES RMS Force 0.000015 0.000300 YES Maximum Displacement 0.003444 0.001800 NO RMS Displacement 0.000896 0.001200 YES Predicted change in Energy=-1.124540D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369154 -1.451849 0.513041 2 1 0 -0.515811 -1.523444 1.162001 3 1 0 -2.084762 -2.249458 0.576464 4 6 0 -1.526136 -0.442225 -0.317084 5 1 0 -2.395190 -0.404484 -0.952538 6 6 0 -0.569663 0.716057 -0.463058 7 1 0 0.306283 0.560217 0.155541 8 1 0 -0.241252 0.777136 -1.497149 9 6 0 -1.233293 2.066428 -0.077313 10 1 0 -0.573572 2.881835 -0.352448 11 1 0 -2.150172 2.179230 -0.650497 12 6 0 -1.542716 2.136692 1.397360 13 1 0 -2.188866 1.363851 1.772841 14 6 0 -1.065564 3.049224 2.217275 15 1 0 -1.308299 3.052049 3.262952 16 1 0 -0.412971 3.833122 1.878417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074462 0.000000 3 H 1.073451 1.825255 0.000000 4 C 1.316469 2.092243 2.092028 0.000000 5 H 2.073076 3.042271 2.416224 1.077257 0.000000 6 C 2.508340 2.767505 3.488611 1.509227 2.197215 7 H 2.642594 2.455696 3.713293 2.141500 3.075134 8 H 3.206462 3.526915 4.105931 2.128455 2.516402 9 C 3.570048 3.864952 4.447392 2.537042 2.867303 10 H 4.490305 4.658688 5.429249 3.458034 3.805035 11 H 3.892112 4.434645 4.595975 2.715255 2.612822 12 C 3.699969 3.808743 4.495108 3.096838 3.564591 13 H 3.191737 3.392449 3.807644 2.840582 3.255344 14 C 4.822471 4.724946 5.639774 4.338815 4.872752 15 H 5.277386 5.096780 5.993837 5.007400 5.558714 16 H 5.541611 5.405241 6.441098 4.933351 5.468162 6 7 8 9 10 6 C 0.000000 7 H 1.083620 0.000000 8 H 1.086706 1.754490 0.000000 9 C 1.553288 2.166376 2.159249 0.000000 10 H 2.168604 2.534188 2.418788 1.084353 0.000000 11 H 2.161947 3.050422 2.515286 1.087167 1.751615 12 C 2.534993 2.728770 3.452592 1.508423 2.134551 13 H 2.835612 3.080139 3.851009 2.197681 3.070880 14 C 3.588003 3.511106 4.431571 2.501830 2.621746 15 H 4.459326 4.297918 5.382600 3.483453 3.693225 16 H 3.901685 3.767962 4.556642 2.760256 2.430534 11 12 13 14 15 11 H 0.000000 12 C 2.136476 0.000000 13 H 2.557128 1.075072 0.000000 14 C 3.187064 1.316301 2.073599 0.000000 15 H 4.097029 2.091235 2.417818 1.073485 0.000000 16 H 3.485488 2.094186 3.043394 1.074801 1.824452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275855 -0.969784 0.132812 2 1 0 2.043101 -1.402654 1.088279 3 1 0 3.007666 -1.485971 -0.459050 4 6 0 1.697132 0.135602 -0.287059 5 1 0 1.955961 0.539906 -1.251439 6 6 0 0.659636 0.916354 0.482222 7 1 0 0.515199 0.482623 1.464693 8 1 0 1.009946 1.936311 0.616016 9 6 0 -0.702767 0.958082 -0.262641 10 1 0 -1.362661 1.659562 0.235643 11 1 0 -0.535784 1.325797 -1.272014 12 6 0 -1.352514 -0.402137 -0.317171 13 1 0 -0.772748 -1.174266 -0.789895 14 6 0 -2.537861 -0.683407 0.181314 15 1 0 -2.954723 -1.671073 0.125537 16 1 0 -3.142842 0.061503 0.665364 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080007 1.9301783 1.6595839 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6648898679 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "\\ic.ac.uk\homes\dd611\Desktop\3rdyearlab\Y3C physical\week one\gauche 3\ANNYGAUCHE1ST HF321G.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000001 0.000018 -0.000002 Ang= 0.00 deg. Keep R1 ints in memory in canonical form, NReq=4722955. 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) = -231.692661216 A.U. after 8 cycles NFock= 8 Conv=0.49D-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 -0.000004276 -0.000002891 0.000006162 2 1 0.000006418 -0.000005430 -0.000003337 3 1 -0.000000930 0.000002002 0.000003312 4 6 -0.000004938 -0.000003901 0.000000154 5 1 0.000003826 -0.000001485 -0.000004896 6 6 -0.000011064 0.000024668 0.000005373 7 1 0.000006873 -0.000007184 -0.000003529 8 1 0.000003972 -0.000005551 0.000002092 9 6 0.000008062 -0.000012542 -0.000013674 10 1 -0.000002729 0.000008806 -0.000003964 11 1 -0.000000220 0.000008227 0.000003222 12 6 -0.000001076 -0.000013039 0.000003194 13 1 -0.000009163 0.000000222 0.000000231 14 6 0.000012314 -0.000003182 0.000008857 15 1 -0.000003877 0.000003464 -0.000002672 16 1 -0.000003192 0.000007818 -0.000000526 ------------------------------------------------------------------- Cartesian Forces: Max 0.000024668 RMS 0.000007018 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000011041 RMS 0.000004316 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 4 5 6 7 8 9 DE= -8.11D-08 DEPred=-1.12D-07 R= 7.21D-01 Trust test= 7.21D-01 RLast= 4.77D-03 DXMaxT set to 1.55D+00 ITU= 0 0 1 1 1 1 1 1 0 Eigenvalues --- 0.00192 0.00265 0.00330 0.01293 0.01762 Eigenvalues --- 0.02692 0.02961 0.03055 0.04091 0.04350 Eigenvalues --- 0.04582 0.05358 0.05457 0.08948 0.09464 Eigenvalues --- 0.12633 0.13034 0.14594 0.15772 0.16000 Eigenvalues --- 0.16003 0.16019 0.16050 0.20661 0.21423 Eigenvalues --- 0.21962 0.22275 0.27556 0.29051 0.30871 Eigenvalues --- 0.36638 0.37158 0.37214 0.37229 0.37230 Eigenvalues --- 0.37230 0.37238 0.37309 0.37341 0.37554 Eigenvalues --- 0.53949 0.64240 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-3.82621881D-09. DidBck=F Rises=F RFO-DIIS coefs: 0.81143 0.16530 0.02210 0.00030 0.00087 Iteration 1 RMS(Cart)= 0.00029837 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000001 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03044 0.00000 0.00000 0.00001 0.00001 2.03045 R2 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R3 2.48777 0.00001 0.00000 0.00001 0.00001 2.48778 R4 2.03572 0.00000 0.00000 0.00000 0.00000 2.03572 R5 2.85203 0.00001 0.00000 0.00003 0.00003 2.85205 R6 2.04775 0.00000 0.00000 0.00001 0.00001 2.04776 R7 2.05358 0.00000 -0.00001 0.00001 0.00000 2.05358 R8 2.93529 0.00000 0.00006 -0.00008 -0.00003 2.93526 R9 2.04913 0.00001 0.00000 0.00001 0.00001 2.04914 R10 2.05445 0.00000 -0.00001 0.00001 0.00000 2.05445 R11 2.85051 0.00001 -0.00001 0.00005 0.00004 2.85055 R12 2.03159 0.00001 0.00000 0.00001 0.00001 2.03160 R13 2.48745 0.00001 0.00000 0.00002 0.00002 2.48746 R14 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R15 2.03108 0.00000 0.00000 0.00001 0.00001 2.03109 A1 2.03114 0.00000 0.00001 -0.00001 -0.00001 2.03113 A2 2.12547 0.00000 0.00000 0.00000 0.00000 2.12547 A3 2.12658 0.00000 -0.00001 0.00001 0.00000 2.12658 A4 2.08866 0.00000 0.00000 0.00001 0.00001 2.08867 A5 2.18218 0.00000 -0.00001 0.00001 0.00001 2.18219 A6 2.01233 0.00000 0.00001 -0.00003 -0.00002 2.01231 A7 1.92485 -0.00001 0.00000 -0.00005 -0.00005 1.92480 A8 1.90360 0.00000 0.00000 -0.00002 -0.00002 1.90359 A9 1.95241 0.00000 0.00001 0.00002 0.00003 1.95244 A10 1.88285 0.00000 0.00000 -0.00006 -0.00006 1.88280 A11 1.90564 0.00001 0.00002 0.00003 0.00005 1.90569 A12 1.89291 0.00000 -0.00002 0.00007 0.00004 1.89295 A13 1.90794 0.00000 0.00001 0.00004 0.00005 1.90799 A14 1.89610 0.00001 0.00000 0.00003 0.00003 1.89613 A15 1.95080 -0.00001 0.00001 -0.00001 0.00000 1.95080 A16 1.87686 -0.00001 0.00002 -0.00008 -0.00006 1.87680 A17 1.91541 0.00000 -0.00001 0.00003 0.00003 1.91543 A18 1.91516 0.00000 -0.00003 -0.00001 -0.00005 1.91511 A19 2.01667 0.00000 0.00000 0.00000 0.00000 2.01667 A20 2.17352 0.00000 -0.00001 0.00002 0.00001 2.17353 A21 2.09287 0.00000 0.00001 -0.00002 -0.00001 2.09287 A22 2.12541 0.00000 -0.00001 0.00000 0.00000 2.12541 A23 2.12861 0.00000 0.00001 0.00000 0.00001 2.12862 A24 2.02916 0.00000 0.00000 -0.00001 -0.00001 2.02915 D1 -3.14132 -0.00001 -0.00010 -0.00007 -0.00018 -3.14149 D2 -0.00575 -0.00001 -0.00004 -0.00014 -0.00018 -0.00593 D3 0.00346 0.00000 -0.00009 0.00000 -0.00008 0.00337 D4 3.13902 0.00000 -0.00003 -0.00006 -0.00009 3.13893 D5 0.07906 0.00000 0.00005 -0.00024 -0.00019 0.07887 D6 2.14379 -0.00001 0.00005 -0.00035 -0.00030 2.14349 D7 -2.04543 0.00000 0.00003 -0.00026 -0.00024 -2.04567 D8 -3.06832 0.00000 0.00011 -0.00030 -0.00020 -3.06852 D9 -1.00359 0.00000 0.00011 -0.00041 -0.00030 -1.00390 D10 1.09037 0.00000 0.00008 -0.00033 -0.00025 1.09012 D11 -2.97740 0.00000 -0.00021 -0.00008 -0.00029 -2.97770 D12 -0.93403 0.00000 -0.00019 -0.00014 -0.00032 -0.93436 D13 1.18170 0.00000 -0.00022 -0.00014 -0.00036 1.18134 D14 1.17027 0.00000 -0.00023 -0.00005 -0.00029 1.16999 D15 -3.06954 0.00000 -0.00021 -0.00011 -0.00032 -3.06986 D16 -0.95381 0.00000 -0.00024 -0.00012 -0.00035 -0.95416 D17 -0.87719 0.00000 -0.00023 -0.00004 -0.00027 -0.87746 D18 1.16618 0.00000 -0.00020 -0.00010 -0.00030 1.16588 D19 -3.00127 0.00000 -0.00023 -0.00011 -0.00034 -3.00161 D20 -1.01595 0.00000 -0.00025 0.00016 -0.00009 -1.01604 D21 2.10913 0.00000 -0.00017 0.00029 0.00011 2.10925 D22 -3.13572 -0.00001 -0.00027 0.00009 -0.00017 -3.13590 D23 -0.01064 0.00000 -0.00019 0.00022 0.00003 -0.01061 D24 1.08870 0.00000 -0.00026 0.00018 -0.00008 1.08862 D25 -2.06940 0.00001 -0.00018 0.00031 0.00012 -2.06928 D26 -3.13158 -0.00001 -0.00008 -0.00014 -0.00022 -3.13179 D27 0.01134 0.00000 0.00008 -0.00010 -0.00002 0.01132 D28 -0.00717 0.00000 0.00000 -0.00001 0.00000 -0.00718 D29 3.13575 0.00001 0.00016 0.00003 0.00019 3.13594 Item Value Threshold Converged? Maximum Force 0.000011 0.000450 YES RMS Force 0.000004 0.000300 YES Maximum Displacement 0.000934 0.001800 YES RMS Displacement 0.000298 0.001200 YES Predicted change in Energy=-8.790932D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0745 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0735 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3165 -DE/DX = 0.0 ! ! R4 R(4,5) 1.0773 -DE/DX = 0.0 ! ! R5 R(4,6) 1.5092 -DE/DX = 0.0 ! ! R6 R(6,7) 1.0836 -DE/DX = 0.0 ! ! R7 R(6,8) 1.0867 -DE/DX = 0.0 ! ! R8 R(6,9) 1.5533 -DE/DX = 0.0 ! ! R9 R(9,10) 1.0844 -DE/DX = 0.0 ! ! R10 R(9,11) 1.0872 -DE/DX = 0.0 ! ! R11 R(9,12) 1.5084 -DE/DX = 0.0 ! ! R12 R(12,13) 1.0751 -DE/DX = 0.0 ! ! R13 R(12,14) 1.3163 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0748 -DE/DX = 0.0 ! ! A1 A(2,1,3) 116.3756 -DE/DX = 0.0 ! ! A2 A(2,1,4) 121.7802 -DE/DX = 0.0 ! ! A3 A(3,1,4) 121.844 -DE/DX = 0.0 ! ! A4 A(1,4,5) 119.6716 -DE/DX = 0.0 ! ! A5 A(1,4,6) 125.0298 -DE/DX = 0.0 ! ! A6 A(5,4,6) 115.2978 -DE/DX = 0.0 ! ! A7 A(4,6,7) 110.2859 -DE/DX = 0.0 ! ! A8 A(4,6,8) 109.0685 -DE/DX = 0.0 ! ! A9 A(4,6,9) 111.8651 -DE/DX = 0.0 ! ! A10 A(7,6,8) 107.8796 -DE/DX = 0.0 ! ! A11 A(7,6,9) 109.185 -DE/DX = 0.0 ! ! A12 A(8,6,9) 108.4556 -DE/DX = 0.0 ! ! A13 A(6,9,10) 109.317 -DE/DX = 0.0 ! ! A14 A(6,9,11) 108.6383 -DE/DX = 0.0 ! ! A15 A(6,9,12) 111.7724 -DE/DX = 0.0 ! ! A16 A(10,9,11) 107.5361 -DE/DX = 0.0 ! ! A17 A(10,9,12) 109.7446 -DE/DX = 0.0 ! ! A18 A(11,9,12) 109.7306 -DE/DX = 0.0 ! ! A19 A(9,12,13) 115.5469 -DE/DX = 0.0 ! ! A20 A(9,12,14) 124.5336 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.9128 -DE/DX = 0.0 ! ! A22 A(12,14,15) 121.777 -DE/DX = 0.0 ! ! A23 A(12,14,16) 121.9606 -DE/DX = 0.0 ! ! A24 A(15,14,16) 116.2624 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -179.9841 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -0.3294 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 0.1981 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 179.8529 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 4.5299 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 122.8301 -DE/DX = 0.0 ! ! D7 D(1,4,6,9) -117.1947 -DE/DX = 0.0 ! ! D8 D(5,4,6,7) -175.8019 -DE/DX = 0.0 ! ! D9 D(5,4,6,8) -57.5017 -DE/DX = 0.0 ! ! D10 D(5,4,6,9) 62.4735 -DE/DX = 0.0 ! ! D11 D(4,6,9,10) -170.5926 -DE/DX = 0.0 ! ! D12 D(4,6,9,11) -53.5162 -DE/DX = 0.0 ! ! D13 D(4,6,9,12) 67.7064 -DE/DX = 0.0 ! ! D14 D(7,6,9,10) 67.0517 -DE/DX = 0.0 ! ! D15 D(7,6,9,11) -175.8719 -DE/DX = 0.0 ! ! D16 D(7,6,9,12) -54.6493 -DE/DX = 0.0 ! ! D17 D(8,6,9,10) -50.2591 -DE/DX = 0.0 ! ! D18 D(8,6,9,11) 66.8173 -DE/DX = 0.0 ! ! D19 D(8,6,9,12) -171.9601 -DE/DX = 0.0 ! ! D20 D(6,9,12,13) -58.2096 -DE/DX = 0.0 ! ! D21 D(6,9,12,14) 120.8443 -DE/DX = 0.0 ! ! D22 D(10,9,12,13) -179.6638 -DE/DX = 0.0 ! ! D23 D(10,9,12,14) -0.6098 -DE/DX = 0.0 ! ! D24 D(11,9,12,13) 62.3781 -DE/DX = 0.0 ! ! D25 D(11,9,12,14) -118.5679 -DE/DX = 0.0 ! ! D26 D(9,12,14,15) -179.4261 -DE/DX = 0.0 ! ! D27 D(9,12,14,16) 0.6497 -DE/DX = 0.0 ! ! D28 D(13,12,14,15) -0.4109 -DE/DX = 0.0 ! ! D29 D(13,12,14,16) 179.665 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.369154 -1.451849 0.513041 2 1 0 -0.515811 -1.523444 1.162001 3 1 0 -2.084762 -2.249458 0.576464 4 6 0 -1.526136 -0.442225 -0.317084 5 1 0 -2.395190 -0.404484 -0.952538 6 6 0 -0.569663 0.716057 -0.463058 7 1 0 0.306283 0.560217 0.155541 8 1 0 -0.241252 0.777136 -1.497149 9 6 0 -1.233293 2.066428 -0.077313 10 1 0 -0.573572 2.881835 -0.352448 11 1 0 -2.150172 2.179230 -0.650497 12 6 0 -1.542716 2.136692 1.397360 13 1 0 -2.188866 1.363851 1.772841 14 6 0 -1.065564 3.049224 2.217275 15 1 0 -1.308299 3.052049 3.262952 16 1 0 -0.412971 3.833122 1.878417 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074462 0.000000 3 H 1.073451 1.825255 0.000000 4 C 1.316469 2.092243 2.092028 0.000000 5 H 2.073076 3.042271 2.416224 1.077257 0.000000 6 C 2.508340 2.767505 3.488611 1.509227 2.197215 7 H 2.642594 2.455696 3.713293 2.141500 3.075134 8 H 3.206462 3.526915 4.105931 2.128455 2.516402 9 C 3.570048 3.864952 4.447392 2.537042 2.867303 10 H 4.490305 4.658688 5.429249 3.458034 3.805035 11 H 3.892112 4.434645 4.595975 2.715255 2.612822 12 C 3.699969 3.808743 4.495108 3.096838 3.564591 13 H 3.191737 3.392449 3.807644 2.840582 3.255344 14 C 4.822471 4.724946 5.639774 4.338815 4.872752 15 H 5.277386 5.096780 5.993837 5.007400 5.558714 16 H 5.541611 5.405241 6.441098 4.933351 5.468162 6 7 8 9 10 6 C 0.000000 7 H 1.083620 0.000000 8 H 1.086706 1.754490 0.000000 9 C 1.553288 2.166376 2.159249 0.000000 10 H 2.168604 2.534188 2.418788 1.084353 0.000000 11 H 2.161947 3.050422 2.515286 1.087167 1.751615 12 C 2.534993 2.728770 3.452592 1.508423 2.134551 13 H 2.835612 3.080139 3.851009 2.197681 3.070880 14 C 3.588003 3.511106 4.431571 2.501830 2.621746 15 H 4.459326 4.297918 5.382600 3.483453 3.693225 16 H 3.901685 3.767962 4.556642 2.760256 2.430534 11 12 13 14 15 11 H 0.000000 12 C 2.136476 0.000000 13 H 2.557128 1.075072 0.000000 14 C 3.187064 1.316301 2.073599 0.000000 15 H 4.097029 2.091235 2.417818 1.073485 0.000000 16 H 3.485488 2.094186 3.043394 1.074801 1.824452 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.275855 -0.969784 0.132812 2 1 0 2.043101 -1.402654 1.088279 3 1 0 3.007666 -1.485971 -0.459050 4 6 0 1.697132 0.135602 -0.287059 5 1 0 1.955961 0.539906 -1.251439 6 6 0 0.659636 0.916354 0.482222 7 1 0 0.515199 0.482623 1.464693 8 1 0 1.009946 1.936311 0.616016 9 6 0 -0.702767 0.958082 -0.262641 10 1 0 -1.362661 1.659562 0.235643 11 1 0 -0.535784 1.325797 -1.272014 12 6 0 -1.352514 -0.402137 -0.317171 13 1 0 -0.772748 -1.174266 -0.789895 14 6 0 -2.537861 -0.683407 0.181314 15 1 0 -2.954723 -1.671073 0.125537 16 1 0 -3.142842 0.061503 0.665364 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080007 1.9301783 1.6595839 ********************************************************************** 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 -- -11.17353 -11.16858 -11.16830 -11.16781 -11.15878 Alpha occ. eigenvalues -- -11.15412 -1.09976 -1.04994 -0.97707 -0.86554 Alpha occ. eigenvalues -- -0.76629 -0.74785 -0.65285 -0.63720 -0.60048 Alpha occ. eigenvalues -- -0.59746 -0.54804 -0.52247 -0.50761 -0.47399 Alpha occ. eigenvalues -- -0.46479 -0.36991 -0.35245 Alpha virt. eigenvalues -- 0.18422 0.19629 0.29151 0.30100 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33292 0.35807 0.36383 0.37592 Alpha virt. eigenvalues -- 0.38116 0.38941 0.43550 0.50526 0.52540 Alpha virt. eigenvalues -- 0.59832 0.60600 0.86678 0.87429 0.94276 Alpha virt. eigenvalues -- 0.95010 0.96971 1.01303 1.02700 1.04080 Alpha virt. eigenvalues -- 1.08677 1.10364 1.11573 1.11996 1.14073 Alpha virt. eigenvalues -- 1.17224 1.19479 1.29577 1.31552 1.34792 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40007 1.40320 1.43620 Alpha virt. eigenvalues -- 1.44694 1.53743 1.59661 1.63879 1.66028 Alpha virt. eigenvalues -- 1.73923 1.77063 2.01321 2.08155 2.33009 Alpha virt. eigenvalues -- 2.48422 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.195661 0.399409 0.395995 0.541970 -0.041058 -0.078906 2 H 0.399409 0.464953 -0.021369 -0.054380 0.002299 -0.001786 3 H 0.395995 -0.021369 0.466342 -0.051578 -0.002096 0.002579 4 C 0.541970 -0.054380 -0.051578 5.288902 0.397758 0.270155 5 H -0.041058 0.002299 -0.002096 0.397758 0.460400 -0.040629 6 C -0.078906 -0.001786 0.002579 0.270155 -0.040629 5.455974 7 H 0.001849 0.002247 0.000054 -0.048850 0.002209 0.388730 8 H 0.001061 0.000055 -0.000063 -0.048691 -0.000655 0.386857 9 C 0.000615 0.000001 -0.000071 -0.091485 0.000038 0.248858 10 H -0.000048 0.000000 0.000001 0.003526 -0.000037 -0.037512 11 H 0.000181 0.000006 0.000000 -0.001455 0.001979 -0.048720 12 C 0.000109 0.000067 0.000002 -0.000164 0.000154 -0.090468 13 H 0.001675 0.000050 0.000035 0.004260 0.000078 -0.001727 14 C 0.000054 0.000004 0.000000 0.000198 0.000000 0.000539 15 H 0.000000 0.000000 0.000000 0.000001 0.000000 -0.000070 16 H 0.000000 0.000000 0.000000 -0.000001 0.000000 0.000012 7 8 9 10 11 12 1 C 0.001849 0.001061 0.000615 -0.000048 0.000181 0.000109 2 H 0.002247 0.000055 0.000001 0.000000 0.000006 0.000067 3 H 0.000054 -0.000063 -0.000071 0.000001 0.000000 0.000002 4 C -0.048850 -0.048691 -0.091485 0.003526 -0.001455 -0.000164 5 H 0.002209 -0.000655 0.000038 -0.000037 0.001979 0.000154 6 C 0.388730 0.386857 0.248858 -0.037512 -0.048720 -0.090468 7 H 0.489408 -0.021915 -0.041349 -0.000743 0.003158 -0.000314 8 H -0.021915 0.503813 -0.044837 -0.002193 -0.000456 0.004085 9 C -0.041349 -0.044837 5.462640 0.393966 0.383744 0.265652 10 H -0.000743 -0.002193 0.393966 0.491675 -0.023279 -0.050614 11 H 0.003158 -0.000456 0.383744 -0.023279 0.514251 -0.048365 12 C -0.000314 0.004085 0.265652 -0.050614 -0.048365 5.290726 13 H 0.000339 0.000020 -0.039533 0.002173 -0.000048 0.394985 14 C 0.000863 -0.000026 -0.080365 0.001973 0.000665 0.544567 15 H -0.000011 0.000001 0.002671 0.000058 -0.000066 -0.051774 16 H 0.000046 -0.000001 -0.001840 0.002396 0.000083 -0.054822 13 14 15 16 1 C 0.001675 0.000054 0.000000 0.000000 2 H 0.000050 0.000004 0.000000 0.000000 3 H 0.000035 0.000000 0.000000 0.000000 4 C 0.004260 0.000198 0.000001 -0.000001 5 H 0.000078 0.000000 0.000000 0.000000 6 C -0.001727 0.000539 -0.000070 0.000012 7 H 0.000339 0.000863 -0.000011 0.000046 8 H 0.000020 -0.000026 0.000001 -0.000001 9 C -0.039533 -0.080365 0.002671 -0.001840 10 H 0.002173 0.001973 0.000058 0.002396 11 H -0.000048 0.000665 -0.000066 0.000083 12 C 0.394985 0.544567 -0.051774 -0.054822 13 H 0.441876 -0.038969 -0.001941 0.002189 14 C -0.038969 5.195735 0.396779 0.399799 15 H -0.001941 0.396779 0.467841 -0.021971 16 H 0.002189 0.399799 -0.021971 0.472545 Mulliken charges: 1 1 C -0.418568 2 H 0.208445 3 H 0.210168 4 C -0.210166 5 H 0.219561 6 C -0.453886 7 H 0.224278 8 H 0.222947 9 C -0.458705 10 H 0.218662 11 H 0.218323 12 C -0.203826 13 H 0.234537 14 C -0.421817 15 H 0.208481 16 H 0.201566 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.000045 4 C 0.009396 6 C -0.006662 9 C -0.021720 12 C 0.030711 14 C -0.011770 Electronic spatial extent (au): = 772.0317 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.1588 Y= 0.2968 Z= -0.0514 Tot= 0.3405 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0497 YY= -37.4368 ZZ= -39.2202 XY= -0.8896 XZ= -2.1026 YZ= -0.1642 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1475 YY= 1.4655 ZZ= -0.3180 XY= -0.8896 XZ= -2.1026 YZ= -0.1642 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -5.7480 YYY= -0.4744 ZZZ= -0.0851 XYY= -0.1302 XXY= -4.9237 XXZ= 1.0502 XZZ= 4.0050 YZZ= 0.8159 YYZ= 0.1344 XYZ= -1.8091 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.8358 YYYY= -212.8843 ZZZZ= -90.0043 XXXY= -11.2196 XXXZ= -30.3017 YYYX= 2.8065 YYYZ= 1.4199 ZZZX= -2.5825 ZZZY= -2.9714 XXYY= -148.5297 XXZZ= -145.8801 YYZZ= -50.9579 XXYZ= 1.2975 YYXZ= 0.0195 ZZXY= -3.3512 N-N= 2.176648898679D+02 E-N=-9.735466231317D+02 KE= 2.312811561645D+02 1|1| IMPERIAL COLLEGE-CHWS-264|FOpt|RHF|3-21G|C6H10|DD611|03-Dec-2013| 0||# opt hf/3-21g geom=connectivity||Title Card Required||0,1|C,-1.369 1542275,-1.4518485893,0.5130409914|H,-0.5158111249,-1.5234439607,1.162 0008613|H,-2.0847619267,-2.249457966,0.5764636831|C,-1.5261355199,-0.4 422247883,-0.3170839032|H,-2.395190486,-0.4044838625,-0.9525376649|C,- 0.569663001,0.7160571469,-0.4630578875|H,0.306283266,0.5602167373,0.15 55414225|H,-0.2412517641,0.7771355774,-1.497149261|C,-1.2332925137,2.0 664275732,-0.0773127713|H,-0.5735716311,2.8818350727,-0.3524479762|H,- 2.1501716506,2.1792299444,-0.6504966089|C,-1.5427164982,2.1366920622,1 .3973600603|H,-2.1888661005,1.3638505173,1.7728405686|C,-1.0655638915, 3.0492235806,2.2172746814|H,-1.3082986893,3.0520486076,3.2629520597|H, -0.412971381,3.8331218471,1.8784170546||Version=EM64W-G09RevD.01|State =1-A|HF=-231.6926612|RMSD=4.874e-009|RMSF=7.018e-006|Dipole=0.0019428, -0.0091551,-0.1336383|Quadrupole=-0.0936847,-0.413144,0.5068286,1.5641 912,0.5075202,-0.9792169|PG=C01 [X(C6H10)]||@ ALL MY ATTEMPTS TO ADAPT THE THEORETICAL FOUNDATIONS OF PHYSICS TO THESE NEW NOTIONS FAILED COMPLETELY. IT WAS AS IF THE GROUND HAD BEEN PULLED OUT FROM UNDER ONE WITH NO FIRM FOUNDATION TO BE SEEN ANYWHERE, UPON WHICH ONE COULD HAVE BUILT. -- A.EINSTEIN Job cpu time: 0 days 0 hours 0 minutes 29.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Tue Dec 03 18:23:22 2013.