Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 6932. 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 02-Dec-2013 ****************************************** %chk=H:\3rdyearphylab\MAM_gauche_4.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; -- g4 -- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -0.73255 1.22624 -0.12308 C 0.63005 1.26786 0.62158 C 0.93818 2.03001 1.7548 H 1.34785 1.55664 -0.11752 H 0.83236 0.25432 0.89852 C 0.47627 3.29939 1.86379 H 1.53838 1.61027 2.53485 H 1.16508 4.11519 1.93384 H -0.57724 3.48583 1.8798 C -1.28093 1.59567 1.11094 C -1.63603 1.97076 2.36384 H -0.82943 1.98189 -0.87442 H -1.01558 0.24313 -0.4366 H -2.3431 1.63275 1.23478 H -0.88195 2.18847 3.09107 H -2.67049 2.0492 2.62585 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5534 estimate D2E/DX2 ! ! R2 R(1,10) 1.4 estimate D2E/DX2 ! ! R3 R(1,12) 1.07 estimate D2E/DX2 ! ! R4 R(1,13) 1.07 estimate D2E/DX2 ! ! R5 R(2,3) 1.4 estimate D2E/DX2 ! ! R6 R(2,4) 1.07 estimate D2E/DX2 ! ! R7 R(2,5) 1.07 estimate D2E/DX2 ! ! R8 R(3,6) 1.3552 estimate D2E/DX2 ! ! R9 R(3,7) 1.07 estimate D2E/DX2 ! ! R10 R(6,8) 1.07 estimate D2E/DX2 ! ! R11 R(6,9) 1.07 estimate D2E/DX2 ! ! R12 R(10,11) 1.3552 estimate D2E/DX2 ! ! R13 R(10,14) 1.07 estimate D2E/DX2 ! ! R14 R(11,15) 1.07 estimate D2E/DX2 ! ! R15 R(11,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,10) 85.0651 estimate D2E/DX2 ! ! A2 A(2,1,12) 113.3977 estimate D2E/DX2 ! ! A3 A(2,1,13) 113.3977 estimate D2E/DX2 ! ! A4 A(10,1,12) 113.3977 estimate D2E/DX2 ! ! A5 A(10,1,13) 113.3977 estimate D2E/DX2 ! ! A6 A(12,1,13) 114.7826 estimate D2E/DX2 ! ! A7 A(1,2,3) 126.5617 estimate D2E/DX2 ! ! A8 A(1,2,4) 105.3403 estimate D2E/DX2 ! ! A9 A(1,2,5) 105.3403 estimate D2E/DX2 ! ! A10 A(3,2,4) 105.3403 estimate D2E/DX2 ! ! A11 A(3,2,5) 105.3403 estimate D2E/DX2 ! ! A12 A(4,2,5) 107.9139 estimate D2E/DX2 ! ! A13 A(2,3,6) 120.0 estimate D2E/DX2 ! ! A14 A(2,3,7) 120.0 estimate D2E/DX2 ! ! A15 A(6,3,7) 120.0 estimate D2E/DX2 ! ! A16 A(3,6,8) 120.0 estimate D2E/DX2 ! ! A17 A(3,6,9) 120.0 estimate D2E/DX2 ! ! A18 A(8,6,9) 120.0 estimate D2E/DX2 ! ! A19 A(1,10,14) 120.0 estimate D2E/DX2 ! ! A20 A(11,10,14) 67.87 estimate D2E/DX2 ! ! A21 A(10,11,15) 120.0 estimate D2E/DX2 ! ! A22 A(10,11,16) 120.0 estimate D2E/DX2 ! ! A23 A(15,11,16) 120.0 estimate D2E/DX2 ! ! A24 L(1,10,11,14,-1) 187.87 estimate D2E/DX2 ! ! A25 L(1,10,11,14,-2) 180.0 estimate D2E/DX2 ! ! D1 D(10,1,2,3) -25.9304 estimate D2E/DX2 ! ! D2 D(10,1,2,4) -148.9538 estimate D2E/DX2 ! ! D3 D(10,1,2,5) 97.093 estimate D2E/DX2 ! ! D4 D(12,1,2,3) 87.4567 estimate D2E/DX2 ! ! D5 D(12,1,2,4) -35.5667 estimate D2E/DX2 ! ! D6 D(12,1,2,5) -149.5199 estimate D2E/DX2 ! ! D7 D(13,1,2,3) -139.3175 estimate D2E/DX2 ! ! D8 D(13,1,2,4) 97.6591 estimate D2E/DX2 ! ! D9 D(13,1,2,5) -16.2941 estimate D2E/DX2 ! ! D10 D(2,1,10,14) -173.5559 estimate D2E/DX2 ! ! D11 D(12,1,10,14) 73.057 estimate D2E/DX2 ! ! D12 D(13,1,10,14) -60.1689 estimate D2E/DX2 ! ! D13 D(2,1,11,15) 6.4966 estimate D2E/DX2 ! ! D14 D(2,1,11,16) -173.5034 estimate D2E/DX2 ! ! D15 D(12,1,11,15) -105.2916 estimate D2E/DX2 ! ! D16 D(12,1,11,16) 74.7084 estimate D2E/DX2 ! ! D17 D(13,1,11,15) 118.3001 estimate D2E/DX2 ! ! D18 D(13,1,11,16) -61.6999 estimate D2E/DX2 ! ! D19 D(1,2,3,6) -39.9602 estimate D2E/DX2 ! ! D20 D(1,2,3,7) 140.0398 estimate D2E/DX2 ! ! D21 D(4,2,3,6) 83.0632 estimate D2E/DX2 ! ! D22 D(4,2,3,7) -96.9368 estimate D2E/DX2 ! ! D23 D(5,2,3,6) -162.9836 estimate D2E/DX2 ! ! D24 D(5,2,3,7) 17.0164 estimate D2E/DX2 ! ! D25 D(2,3,6,8) -118.6624 estimate D2E/DX2 ! ! D26 D(2,3,6,9) 61.3376 estimate D2E/DX2 ! ! D27 D(7,3,6,8) 61.3376 estimate D2E/DX2 ! ! D28 D(7,3,6,9) -118.6624 estimate D2E/DX2 ! ! D29 D(14,10,11,15) 180.0 estimate D2E/DX2 ! ! D30 D(14,10,11,16) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 80 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732552 1.226237 -0.123081 2 6 0 0.630049 1.267860 0.621581 3 6 0 0.938180 2.030008 1.754800 4 1 0 1.347848 1.556638 -0.117522 5 1 0 0.832361 0.254315 0.898521 6 6 0 0.476271 3.299390 1.863792 7 1 0 1.538380 1.610266 2.534848 8 1 0 1.165081 4.115192 1.933838 9 1 0 -0.577239 3.485828 1.879800 10 6 0 -1.280934 1.595669 1.110935 11 6 0 -1.636035 1.970757 2.363844 12 1 0 -0.829425 1.981891 -0.874415 13 1 0 -1.015578 0.243129 -0.436600 14 1 0 -2.343096 1.632747 1.234784 15 1 0 -0.881950 2.188469 3.091069 16 1 0 -2.670490 2.049196 2.625854 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553363 0.000000 3 C 2.638907 1.400000 0.000000 4 H 2.106480 1.070000 1.974208 0.000000 5 H 2.106480 1.070000 1.974208 1.730351 0.000000 6 C 3.115586 2.386178 1.355200 2.778927 3.214191 7 H 3.516987 2.145437 1.070000 2.659746 2.239337 8 H 4.022187 3.180500 2.105120 3.284461 4.011104 9 H 3.023476 2.821355 2.105120 3.378909 3.659584 10 C 1.400000 1.999696 2.351102 2.901918 2.512045 11 C 2.748706 2.943583 2.645945 3.902848 3.344596 12 H 1.070000 2.208599 3.168519 2.343981 2.981503 13 H 1.070000 2.208599 3.436909 2.722664 2.279814 14 H 2.145437 3.057573 3.345893 3.931614 3.478027 15 H 3.358418 3.038426 2.263536 3.958063 3.389259 16 H 3.462587 3.939690 3.712358 4.890375 4.298284 6 7 8 9 10 6 C 0.000000 7 H 2.105120 0.000000 8 H 1.070000 2.602926 0.000000 9 H 1.070000 2.902183 1.853294 0.000000 10 C 2.560708 3.158524 3.606682 2.158481 0.000000 11 C 2.545025 3.199392 3.553837 1.910703 1.355200 12 H 3.307329 4.167456 4.051582 3.148194 2.072352 13 H 4.105867 4.149852 5.036579 4.009108 2.072352 14 H 3.334993 4.093474 4.354138 2.639736 1.070000 15 H 2.141288 2.549842 3.040029 1.800878 2.105120 16 H 3.470710 4.232674 4.411217 2.646168 2.105120 11 12 13 14 15 11 C 0.000000 12 H 3.337224 0.000000 13 H 3.348455 1.802673 0.000000 14 H 1.374395 2.619508 2.546932 0.000000 15 H 1.070000 3.971209 4.030714 2.426844 0.000000 16 H 1.070000 3.955494 3.921637 1.488520 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 1.374293 -0.752477 0.369637 2 6 0 0.059140 -1.251917 -0.289049 3 6 0 -1.136596 -0.534289 -0.412450 4 1 0 -0.200298 -2.145626 0.239038 5 1 0 0.329005 -1.526179 -1.287474 6 6 0 -1.567495 0.245273 0.608909 7 1 0 -1.710262 -0.601322 -1.313180 8 1 0 -2.504667 0.037816 1.081741 9 1 0 -0.970541 1.068236 0.942493 10 6 0 0.912681 0.526773 0.037321 11 6 0 0.308908 1.680648 -0.337643 12 1 0 1.414971 -0.928864 1.424214 13 1 0 2.254132 -1.039512 -0.167387 14 1 0 1.540966 1.379048 0.191538 15 1 0 -0.684719 1.660235 -0.734112 16 1 0 0.825827 2.612105 -0.237227 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6913019 4.2576488 2.6753224 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 239.7124438819 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= 3.63D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4724851. 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) = -231.324829253 A.U. after 15 cycles NFock= 15 Conv=0.62D-08 -V/T= 1.9958 ********************************************************************** 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 -- -11.17862 -11.17520 -11.16576 -11.16396 -11.15667 Alpha occ. eigenvalues -- -11.13390 -1.16058 -1.05856 -1.01580 -0.89331 Alpha occ. eigenvalues -- -0.76269 -0.71994 -0.71031 -0.66535 -0.61373 Alpha occ. eigenvalues -- -0.59332 -0.57743 -0.53624 -0.52143 -0.48056 Alpha occ. eigenvalues -- -0.35842 -0.32767 -0.26904 Alpha virt. eigenvalues -- 0.11372 0.17786 0.26407 0.29206 0.31860 Alpha virt. eigenvalues -- 0.34378 0.35251 0.35941 0.37955 0.40422 Alpha virt. eigenvalues -- 0.41114 0.41624 0.44123 0.47648 0.53691 Alpha virt. eigenvalues -- 0.58522 0.61540 0.92307 0.93513 0.95129 Alpha virt. eigenvalues -- 0.97584 1.02055 1.03618 1.06942 1.08899 Alpha virt. eigenvalues -- 1.11903 1.12267 1.14971 1.18535 1.21967 Alpha virt. eigenvalues -- 1.27420 1.29345 1.30038 1.32729 1.33515 Alpha virt. eigenvalues -- 1.35655 1.38232 1.38908 1.41660 1.43092 Alpha virt. eigenvalues -- 1.43465 1.46503 1.52440 1.61033 1.69790 Alpha virt. eigenvalues -- 1.81217 1.95525 2.05403 2.24351 2.37429 Alpha virt. eigenvalues -- 2.66536 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.535842 0.240007 -0.055854 -0.059532 -0.031180 0.018500 2 C 0.240007 5.845536 0.237031 0.412671 0.349737 -0.161506 3 C -0.055854 0.237031 5.545735 -0.082747 -0.065628 0.514179 4 H -0.059532 0.412671 -0.082747 0.512735 -0.021058 -0.012718 5 H -0.031180 0.349737 -0.065628 -0.021058 0.535645 0.008626 6 C 0.018500 -0.161506 0.514179 -0.012718 0.008626 5.469642 7 H 0.003249 -0.053192 0.397690 -0.001769 -0.000133 -0.037077 8 H -0.000389 0.006164 -0.052557 0.000282 -0.000190 0.380815 9 H 0.003420 -0.005243 -0.078708 -0.000492 0.000315 0.406910 10 C 0.063161 -0.352021 -0.079800 0.021716 -0.001474 -0.058821 11 C -0.014138 -0.028879 -0.041997 0.000691 0.001356 -0.072658 12 H 0.416446 -0.042358 0.001637 -0.002666 0.002853 0.002705 13 H 0.419322 -0.036352 0.002021 0.000732 -0.003765 -0.000130 14 H -0.045006 0.020739 0.003540 -0.000377 -0.000725 0.000750 15 H -0.000587 0.008642 0.005397 -0.000166 -0.000574 -0.011437 16 H 0.001022 -0.000984 0.000955 0.000014 0.000007 0.001564 7 8 9 10 11 12 1 C 0.003249 -0.000389 0.003420 0.063161 -0.014138 0.416446 2 C -0.053192 0.006164 -0.005243 -0.352021 -0.028879 -0.042358 3 C 0.397690 -0.052557 -0.078708 -0.079800 -0.041997 0.001637 4 H -0.001769 0.000282 -0.000492 0.021716 0.000691 -0.002666 5 H -0.000133 -0.000190 0.000315 -0.001474 0.001356 0.002853 6 C -0.037077 0.380815 0.406910 -0.058821 -0.072658 0.002705 7 H 0.445462 -0.003202 0.003931 0.000534 0.000702 0.000001 8 H -0.003202 0.488352 -0.028331 0.001253 0.001374 -0.000050 9 H 0.003931 -0.028331 0.493551 -0.015117 -0.035360 0.000362 10 C 0.000534 0.001253 -0.015117 6.126450 0.486103 -0.061275 11 C 0.000702 0.001374 -0.035360 0.486103 5.540172 -0.000838 12 H 0.000001 -0.000050 0.000362 -0.061275 -0.000838 0.438659 13 H -0.000035 0.000002 -0.000009 -0.056727 0.000243 -0.012807 14 H -0.000028 -0.000003 0.000016 0.366030 -0.209237 -0.003261 15 H -0.001430 0.000912 -0.014520 -0.089283 0.370793 -0.000100 16 H -0.000038 0.000006 -0.000541 -0.106585 0.479946 0.000023 13 14 15 16 1 C 0.419322 -0.045006 -0.000587 0.001022 2 C -0.036352 0.020739 0.008642 -0.000984 3 C 0.002021 0.003540 0.005397 0.000955 4 H 0.000732 -0.000377 -0.000166 0.000014 5 H -0.003765 -0.000725 -0.000574 0.000007 6 C -0.000130 0.000750 -0.011437 0.001564 7 H -0.000035 -0.000028 -0.001430 -0.000038 8 H 0.000002 -0.000003 0.000912 0.000006 9 H -0.000009 0.000016 -0.014520 -0.000541 10 C -0.056727 0.366030 -0.089283 -0.106585 11 C 0.000243 -0.209237 0.370793 0.479946 12 H -0.012807 -0.003261 -0.000100 0.000023 13 H 0.428073 -0.004385 -0.000110 0.000046 14 H -0.004385 0.673342 0.025282 -0.073083 15 H -0.000110 0.025282 0.542049 -0.039004 16 H 0.000046 -0.073083 -0.039004 0.534396 Mulliken charges: 1 1 C -0.494283 2 C -0.439991 3 C -0.250895 4 H 0.232683 5 H 0.226187 6 C -0.449345 7 H 0.245336 8 H 0.205563 9 H 0.269817 10 C -0.244144 11 C -0.478271 12 H 0.260668 13 H 0.263882 14 H 0.246405 15 H 0.204135 16 H 0.202253 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.030267 2 C 0.018879 3 C -0.005559 6 C 0.026035 10 C 0.002261 11 C -0.071883 Electronic spatial extent (au): = 547.9945 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.9857 Y= -0.4696 Z= 0.1869 Tot= 1.1078 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6963 YY= -38.7703 ZZ= -39.4735 XY= -0.5190 XZ= 1.1067 YZ= 0.4219 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.2837 YY= 0.2098 ZZ= -0.4934 XY= -0.5190 XZ= 1.1067 YZ= 0.4219 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 4.3566 YYY= 4.5243 ZZZ= 0.3746 XYY= 4.9091 XXY= -3.4933 XXZ= -0.0241 XZZ= -1.4762 YZZ= -3.7003 YYZ= 1.9824 XYZ= -0.2344 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -335.7662 YYYY= -306.6659 ZZZZ= -100.5924 XXXY= -4.1368 XXXZ= -2.8596 YYYX= 4.1352 YYYZ= -2.0461 ZZZX= 6.1307 ZZZY= 1.7507 XXYY= -108.0490 XXZZ= -68.9104 YYZZ= -71.8798 XXYZ= 0.5531 YYXZ= 0.7624 ZZXY= -2.8410 N-N= 2.397124438819D+02 E-N=-1.017888744116D+03 KE= 2.322911787630D+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 0.069775063 0.019966420 0.037029569 2 6 0.052144628 -0.103480987 -0.092064606 3 6 -0.008132744 0.088058992 0.041128174 4 1 0.025463758 -0.004241691 -0.005544197 5 1 0.004614372 -0.017742474 -0.008838330 6 6 0.037034089 0.014820774 0.003432701 7 1 0.036935840 0.005357206 -0.018280618 8 1 0.002234714 0.005049111 0.043122075 9 1 0.020327072 0.025550913 -0.045189066 10 6 -0.255148164 0.015562262 0.090846945 11 6 0.077585111 -0.017189684 0.037111857 12 1 -0.003976351 0.003798210 -0.006180307 13 1 -0.000942114 -0.003174717 -0.004348956 14 1 -0.040610850 -0.035284301 -0.113021813 15 1 -0.016163254 -0.000258933 0.022266881 16 1 -0.001141169 0.003208900 0.018529691 ------------------------------------------------------------------- Cartesian Forces: Max 0.255148164 RMS 0.055087046 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.378533069 RMS 0.073231855 Search for a local minimum. Step number 1 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00230 0.00527 0.00792 0.02089 0.02284 Eigenvalues --- 0.02326 0.02675 0.02681 0.02681 0.03299 Eigenvalues --- 0.04048 0.05536 0.05626 0.07081 0.07755 Eigenvalues --- 0.08058 0.11696 0.14183 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.16000 0.21284 Eigenvalues --- 0.22000 0.22274 0.27367 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.45618 0.45621 Eigenvalues --- 0.53927 0.53930 RFO step: Lambda=-5.24986985D-01 EMin= 2.30000000D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.394 Iteration 1 RMS(Cart)= 0.25453394 RMS(Int)= 0.00866421 Iteration 2 RMS(Cart)= 0.01949197 RMS(Int)= 0.00141532 Iteration 3 RMS(Cart)= 0.00027631 RMS(Int)= 0.00141300 Iteration 4 RMS(Cart)= 0.00000097 RMS(Int)= 0.00141300 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93543 0.11060 0.00000 0.05462 0.05462 2.99005 R2 2.64562 0.13147 0.00000 0.05292 0.05292 2.69853 R3 2.02201 0.00738 0.00000 0.00324 0.00324 2.02525 R4 2.02201 0.00444 0.00000 0.00195 0.00195 2.02396 R5 2.64562 0.11464 0.00000 0.04608 0.04608 2.69170 R6 2.02201 0.01977 0.00000 0.00869 0.00869 2.03070 R7 2.02201 0.01539 0.00000 0.00677 0.00677 2.02877 R8 2.56096 0.02234 0.00000 0.00828 0.00828 2.56924 R9 2.02201 0.00529 0.00000 0.00233 0.00233 2.02433 R10 2.02201 0.00811 0.00000 0.00357 0.00357 2.02557 R11 2.02201 -0.01624 0.00000 -0.00714 -0.00714 2.01487 R12 2.56096 0.05325 0.00000 0.01967 0.01967 2.58063 R13 2.02201 0.02601 0.00000 0.01143 0.01143 2.03344 R14 2.02201 0.00369 0.00000 0.00162 0.00162 2.02363 R15 2.02201 0.00588 0.00000 0.00258 0.00258 2.02459 A1 1.48467 0.37853 0.00000 0.20629 0.20782 1.69248 A2 1.97916 -0.09881 0.00000 -0.05044 -0.05497 1.92419 A3 1.97916 -0.09773 0.00000 -0.04992 -0.04575 1.93342 A4 1.97916 -0.05176 0.00000 -0.01972 -0.01926 1.95991 A5 1.97916 -0.14844 0.00000 -0.08331 -0.08271 1.89646 A6 2.00333 0.07114 0.00000 0.02929 0.02521 2.02854 A7 2.20892 0.12117 0.00000 0.06445 0.06444 2.27336 A8 1.83854 0.00046 0.00000 0.00186 0.00226 1.84080 A9 1.83854 -0.06420 0.00000 -0.03489 -0.03536 1.80318 A10 1.83854 -0.07934 0.00000 -0.04518 -0.04516 1.79337 A11 1.83854 0.00725 0.00000 0.00786 0.00786 1.84639 A12 1.88345 0.00497 0.00000 0.00013 -0.00003 1.88342 A13 2.09440 0.07049 0.00000 0.03732 0.03724 2.13163 A14 2.09440 -0.04271 0.00000 -0.02296 -0.02304 2.07135 A15 2.09440 -0.02778 0.00000 -0.01436 -0.01444 2.07995 A16 2.09440 -0.01146 0.00000 -0.00660 -0.00660 2.08779 A17 2.09440 0.03082 0.00000 0.01774 0.01774 2.11214 A18 2.09440 -0.01936 0.00000 -0.01114 -0.01115 2.08325 A19 2.09440 -0.09373 0.00000 -0.05284 -0.05274 2.04166 A20 1.18455 0.15383 0.00000 0.08970 0.08955 1.27411 A21 2.09440 0.02368 0.00000 0.01364 0.01366 2.10806 A22 2.09440 0.00611 0.00000 0.00352 0.00338 2.09778 A23 2.09440 -0.02980 0.00000 -0.01716 -0.01718 2.07721 A24 3.27895 0.06010 0.00000 0.03686 0.03682 3.31577 A25 3.14159 -0.06981 0.00000 -0.04969 -0.05052 3.09108 D1 -0.45257 -0.08811 0.00000 -0.06104 -0.06012 -0.51269 D2 -2.59973 -0.06885 0.00000 -0.04809 -0.04760 -2.64733 D3 1.69459 -0.04752 0.00000 -0.03430 -0.03390 1.66069 D4 1.52641 0.01040 0.00000 0.00225 0.00124 1.52764 D5 -0.62076 0.02966 0.00000 0.01520 0.01376 -0.60699 D6 -2.60962 0.05100 0.00000 0.02899 0.02746 -2.58215 D7 -2.43155 -0.08100 0.00000 -0.05484 -0.05381 -2.48535 D8 1.70447 -0.06174 0.00000 -0.04189 -0.04128 1.66319 D9 -0.28439 -0.04041 0.00000 -0.02810 -0.02758 -0.31197 D10 -3.02912 0.01045 0.00000 0.00732 0.00704 -3.02208 D11 1.27509 -0.04100 0.00000 -0.02523 -0.02592 1.24916 D12 -1.05014 0.05408 0.00000 0.03453 0.03064 -1.01950 D13 0.11339 -0.01504 0.00000 -0.01071 -0.00657 0.10682 D14 -3.02821 -0.00150 0.00000 -0.00074 0.00383 -3.02437 D15 -1.83769 -0.05480 0.00000 -0.03519 -0.03609 -1.87378 D16 1.30391 -0.04126 0.00000 -0.02521 -0.02569 1.27822 D17 2.06473 0.02815 0.00000 0.01518 0.01377 2.07850 D18 -1.07687 0.04169 0.00000 0.02515 0.02417 -1.05269 D19 -0.69744 -0.04874 0.00000 -0.03361 -0.03296 -0.73039 D20 2.44416 -0.01507 0.00000 -0.00939 -0.00878 2.43537 D21 1.44973 -0.03432 0.00000 -0.02670 -0.02701 1.42272 D22 -1.69187 -0.00065 0.00000 -0.00248 -0.00283 -1.69470 D23 -2.84460 -0.05918 0.00000 -0.04230 -0.04258 -2.88718 D24 0.29699 -0.02551 0.00000 -0.01808 -0.01840 0.27859 D25 -2.07105 -0.02040 0.00000 -0.01451 -0.01447 -2.08552 D26 1.07054 -0.02450 0.00000 -0.01743 -0.01740 1.05314 D27 1.07054 -0.05407 0.00000 -0.03873 -0.03876 1.03178 D28 -2.07105 -0.05817 0.00000 -0.04166 -0.04169 -2.11274 D29 3.14159 0.02856 0.00000 0.01998 0.01824 -3.12336 D30 0.00000 0.00505 0.00000 0.00360 0.00031 0.00031 Item Value Threshold Converged? Maximum Force 0.378533 0.000450 NO RMS Force 0.073232 0.000300 NO Maximum Displacement 0.851700 0.001800 NO RMS Displacement 0.265647 0.001200 NO Predicted change in Energy=-1.962827D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.762310 1.227042 -0.027545 2 6 0 0.678817 1.316008 0.619608 3 6 0 1.154281 2.110601 1.701934 4 1 0 1.337315 1.591097 -0.183802 5 1 0 0.892509 0.298743 0.888089 6 6 0 0.801193 3.415032 1.851095 7 1 0 1.828934 1.668383 2.406790 8 1 0 1.558891 4.173175 1.843723 9 1 0 -0.219716 3.697394 1.972949 10 6 0 -1.501411 1.555227 1.149408 11 6 0 -1.991743 1.848292 2.389800 12 1 0 -0.870526 1.967074 -0.795151 13 1 0 -0.991985 0.218770 -0.306378 14 1 0 -2.572935 1.475871 1.090923 15 1 0 -1.332650 2.113397 3.191082 16 1 0 -3.047794 1.831488 2.569522 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.582267 0.000000 3 C 2.728570 1.424385 0.000000 4 H 2.136674 1.074598 1.964533 0.000000 5 H 2.106786 1.073580 2.003421 1.736946 0.000000 6 C 3.280416 2.436686 1.359581 2.784776 3.262970 7 H 3.582640 2.154288 1.071231 2.637960 2.249279 8 H 4.191577 3.230540 2.106662 3.290453 4.045803 9 H 3.224752 2.882689 2.116419 3.392995 3.736950 10 C 1.428003 2.256392 2.768830 3.136415 2.716227 11 C 2.782267 3.247891 3.231011 4.215709 3.602103 12 H 1.071717 2.196791 3.218054 2.321565 2.953796 13 H 1.071033 2.202944 3.495540 2.706278 2.232591 14 H 2.142720 3.289618 3.829929 4.114396 3.665525 15 H 3.386808 3.360700 2.898688 4.334899 3.680771 16 H 3.511915 4.237395 4.299773 5.183412 4.550001 6 7 8 9 10 6 C 0.000000 7 H 2.101388 0.000000 8 H 1.071887 2.581463 0.000000 9 H 1.066223 2.915831 1.845673 0.000000 10 C 3.041910 3.561602 4.086706 2.628657 0.000000 11 C 3.247363 3.824948 4.279051 2.594807 1.365608 12 H 3.448745 4.198657 4.211009 3.328654 2.085412 13 H 4.252795 4.173756 5.173705 4.229960 2.040820 14 H 3.965217 4.598371 4.991407 3.354217 1.076050 15 H 2.836036 3.287668 3.797244 2.287251 2.123315 16 H 4.223558 4.882167 5.218412 3.440280 2.117628 11 12 13 14 15 11 C 0.000000 12 H 3.378631 0.000000 13 H 3.305183 1.819401 0.000000 14 H 1.470905 2.587809 2.456045 0.000000 15 H 1.070858 4.015597 3.992229 2.520995 0.000000 16 H 1.071367 4.009976 3.885616 1.593176 1.845950 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 0.706364 -1.325305 0.377619 2 6 0 -0.704614 -1.065992 -0.289813 3 6 0 -1.439482 0.143866 -0.448197 4 1 0 -1.393996 -1.694109 0.244025 5 1 0 -0.588355 -1.468710 -1.278184 6 6 0 -1.527372 1.071477 0.541891 7 1 0 -1.956085 0.314534 -1.370980 8 1 0 -2.487575 1.329750 0.942200 9 1 0 -0.654610 1.545597 0.929611 10 6 0 1.268356 -0.042468 0.098895 11 6 0 1.604302 1.218190 -0.304548 12 1 0 0.592930 -1.499769 1.428939 13 1 0 1.254715 -2.065639 -0.168575 14 1 0 2.309976 0.095092 0.331248 15 1 0 0.873059 1.866700 -0.742106 16 1 0 2.604617 1.577954 -0.171262 --------------------------------------------------------------------- Rotational constants (GHZ): 4.7435384 3.1431354 2.1852217 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 227.1161247868 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= 4.17D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.955280 -0.002821 0.029681 0.294196 Ang= -34.40 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=4724018. 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) = -231.446153799 A.U. after 15 cycles NFock= 15 Conv=0.57D-08 -V/T= 1.9991 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 0.068871799 0.031659015 0.055883677 2 6 0.001612978 -0.083970003 -0.057380513 3 6 -0.024936980 0.075787394 0.039707669 4 1 0.014450443 -0.006013728 -0.007238850 5 1 0.006514908 -0.012940804 -0.006562024 6 6 0.016461766 -0.016923772 0.004376933 7 1 0.033685035 0.002814708 -0.023080760 8 1 0.002880039 0.004505784 0.042075632 9 1 -0.006553919 0.010150222 -0.040344879 10 6 -0.195831517 0.006660185 0.061735351 11 6 0.103228534 0.012135063 0.022258847 12 1 -0.007779999 -0.000142244 -0.007199144 13 1 0.001834669 -0.002598372 -0.010815359 14 1 -0.011433174 -0.026113791 -0.100195299 15 1 -0.004756212 0.001811762 0.015829432 16 1 0.001751630 0.003178581 0.010949287 ------------------------------------------------------------------- Cartesian Forces: Max 0.195831517 RMS 0.045308443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.164914331 RMS 0.033951829 Search for a local minimum. Step number 2 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.21D-01 DEPred=-1.96D-01 R= 6.18D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 5.0454D-01 1.0222D+00 Trust test= 6.18D-01 RLast= 3.41D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.601 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.37945178 RMS(Int)= 0.03229533 Iteration 2 RMS(Cart)= 0.15279075 RMS(Int)= 0.00943567 Iteration 3 RMS(Cart)= 0.00984583 RMS(Int)= 0.00855006 Iteration 4 RMS(Cart)= 0.00016972 RMS(Int)= 0.00854997 Iteration 5 RMS(Cart)= 0.00000634 RMS(Int)= 0.00854997 Iteration 6 RMS(Cart)= 0.00000028 RMS(Int)= 0.00854997 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.99005 0.01887 0.10924 0.00000 0.10924 3.09929 R2 2.69853 0.06353 0.10584 0.00000 0.10596 2.80449 R3 2.02525 0.00584 0.00649 0.00000 0.00649 2.03174 R4 2.02396 0.00487 0.00390 0.00000 0.00390 2.02786 R5 2.69170 0.06705 0.09216 0.00000 0.09216 2.78386 R6 2.03070 0.01273 0.01738 0.00000 0.01738 2.04807 R7 2.02877 0.01192 0.01353 0.00000 0.01353 2.04230 R8 2.56924 -0.00483 0.01656 0.00000 0.01656 2.58580 R9 2.02433 0.00487 0.00465 0.00000 0.00465 2.02898 R10 2.02557 0.00493 0.00713 0.00000 0.00713 2.03270 R11 2.01487 0.00435 -0.01428 0.00000 -0.01428 2.00059 R12 2.58063 0.01229 0.03934 0.00000 0.03920 2.61983 R13 2.03344 0.01876 0.02286 0.00000 0.02286 2.05630 R14 2.02363 0.00937 0.00324 0.00000 0.00324 2.02687 R15 2.02459 0.00006 0.00517 0.00000 0.00517 2.02976 A1 1.69248 0.11225 0.41563 0.00000 0.41612 2.10861 A2 1.92419 -0.01850 -0.10994 0.00000 -0.13344 1.79075 A3 1.93342 -0.02165 -0.09149 0.00000 -0.06863 1.86479 A4 1.95991 -0.02924 -0.03851 0.00000 -0.03807 1.92184 A5 1.89646 -0.03232 -0.16541 0.00000 -0.15787 1.73858 A6 2.02854 0.00564 0.05042 0.00000 0.02685 2.05540 A7 2.27336 -0.03977 0.12888 0.00000 0.12846 2.40182 A8 1.84080 0.01781 0.00452 0.00000 0.00686 1.84766 A9 1.80318 0.00692 -0.07071 0.00000 -0.07332 1.72986 A10 1.79337 0.00563 -0.09033 0.00000 -0.08995 1.70343 A11 1.84639 0.02042 0.01571 0.00000 0.01537 1.86176 A12 1.88342 -0.00970 -0.00006 0.00000 -0.00085 1.88258 A13 2.13163 0.02457 0.07448 0.00000 0.07402 2.20565 A14 2.07135 -0.01944 -0.04608 0.00000 -0.04653 2.02482 A15 2.07995 -0.00518 -0.02889 0.00000 -0.02937 2.05059 A16 2.08779 0.00520 -0.01320 0.00000 -0.01321 2.07458 A17 2.11214 0.00301 0.03549 0.00000 0.03548 2.14762 A18 2.08325 -0.00821 -0.02229 0.00000 -0.02230 2.06095 A19 2.04166 -0.04321 -0.10547 0.00000 -0.10201 1.93965 A20 1.27411 0.16491 0.17911 0.00000 0.17728 1.45139 A21 2.10806 0.01056 0.02733 0.00000 0.02873 2.13679 A22 2.09778 0.00629 0.00677 0.00000 0.00463 2.10241 A23 2.07721 -0.01690 -0.03437 0.00000 -0.03456 2.04265 A24 3.31577 0.12171 0.07364 0.00000 0.07527 3.39104 A25 3.09108 -0.00605 -0.10103 0.00000 -0.09419 2.99688 D1 -0.51269 -0.00944 -0.12025 0.00000 -0.11100 -0.62370 D2 -2.64733 -0.00491 -0.09519 0.00000 -0.08850 -2.73583 D3 1.66069 -0.00368 -0.06780 0.00000 -0.06160 1.59909 D4 1.52764 0.00539 0.00247 0.00000 -0.00579 1.52185 D5 -0.60699 0.00992 0.02752 0.00000 0.01671 -0.59028 D6 -2.58215 0.01115 0.05492 0.00000 0.04362 -2.53854 D7 -2.48535 -0.01933 -0.10761 0.00000 -0.10300 -2.58835 D8 1.66319 -0.01480 -0.08256 0.00000 -0.08050 1.58270 D9 -0.31197 -0.01357 -0.05516 0.00000 -0.05359 -0.36556 D10 -3.02208 0.00222 0.01409 0.00000 0.01149 -3.01059 D11 1.24916 -0.02466 -0.05184 0.00000 -0.05827 1.19089 D12 -1.01950 0.01720 0.06129 0.00000 0.03892 -0.98058 D13 0.10682 0.00206 -0.01313 0.00000 0.01424 0.12106 D14 -3.02437 0.00424 0.00767 0.00000 0.03522 -2.98915 D15 -1.87378 -0.00350 -0.07218 0.00000 -0.07654 -1.95032 D16 1.27822 -0.00132 -0.05138 0.00000 -0.05556 1.22266 D17 2.07850 -0.00038 0.02754 0.00000 0.02187 2.10037 D18 -1.05269 0.00180 0.04834 0.00000 0.04286 -1.00983 D19 -0.73039 -0.00500 -0.06591 0.00000 -0.06213 -0.79252 D20 2.43537 -0.00221 -0.01756 0.00000 -0.01403 2.42134 D21 1.42272 -0.00380 -0.05401 0.00000 -0.05579 1.36693 D22 -1.69470 -0.00101 -0.00566 0.00000 -0.00769 -1.70239 D23 -2.88718 -0.00474 -0.08516 0.00000 -0.08679 -2.97397 D24 0.27859 -0.00195 -0.03681 0.00000 -0.03869 0.23990 D25 -2.08552 -0.03514 -0.02894 0.00000 -0.02877 -2.11429 D26 1.05314 -0.03434 -0.03480 0.00000 -0.03462 1.01852 D27 1.03178 -0.03813 -0.07753 0.00000 -0.07770 0.95408 D28 -2.11274 -0.03733 -0.08338 0.00000 -0.08355 -2.19629 D29 -3.12336 -0.00195 0.03647 0.00000 0.02036 -3.10300 D30 0.00031 -0.00513 0.00061 0.00000 -0.01886 -0.01855 Item Value Threshold Converged? Maximum Force 0.164914 0.000450 NO RMS Force 0.033952 0.000300 NO Maximum Displacement 1.649483 0.001800 NO RMS Displacement 0.510169 0.001200 NO Predicted change in Energy=-1.308960D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.830379 1.280955 0.237731 2 6 0 0.740842 1.444199 0.678712 3 6 0 1.531514 2.279578 1.599129 4 1 0 1.280489 1.682436 -0.230482 5 1 0 0.955383 0.415628 0.931722 6 6 0 1.427792 3.634816 1.757048 7 1 0 2.303217 1.774214 2.148579 8 1 0 2.294499 4.246278 1.578223 9 1 0 0.528504 4.115835 2.041093 10 6 0 -1.920664 1.461148 1.228329 11 6 0 -2.647870 1.541571 2.405903 12 1 0 -0.927766 2.001370 -0.554398 13 1 0 -0.979028 0.246576 -0.006204 14 1 0 -2.885213 1.190072 0.803792 15 1 0 -2.205518 1.841899 3.335712 16 1 0 -3.704932 1.351018 2.407158 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.640076 0.000000 3 C 2.903307 1.473155 0.000000 4 H 2.199131 1.083794 1.940893 0.000000 5 H 2.102227 1.080740 2.061957 1.749632 0.000000 6 C 3.598378 2.536436 1.368344 2.789939 3.356710 7 H 3.703251 2.170353 1.073692 2.591201 2.267852 8 H 4.511643 3.327854 2.109619 3.297410 4.109145 9 H 3.624254 3.006461 2.138504 3.412765 3.886445 10 C 1.484074 2.717717 3.567191 3.524838 3.074530 11 C 2.841156 3.804740 4.320045 4.733115 4.052702 12 H 1.075151 2.148314 3.280722 2.254558 2.875653 13 H 1.073099 2.204851 3.607355 2.686525 2.156440 14 H 2.133314 3.637101 4.618123 4.320327 3.919989 15 H 3.435572 3.987337 4.143995 4.989531 4.219564 16 H 3.601996 4.770861 5.379172 5.649903 4.976987 6 7 8 9 10 6 C 0.000000 7 H 2.093204 0.000000 8 H 1.075660 2.537022 0.000000 9 H 1.058669 2.940127 1.830301 0.000000 10 C 4.026976 4.334287 5.064284 3.702211 0.000000 11 C 4.627495 4.963225 5.694515 4.104786 1.386354 12 H 3.682334 4.218641 4.468856 3.650789 2.110877 13 H 4.514644 4.213063 5.405923 4.629821 1.971278 14 H 5.048513 5.391612 6.063790 4.663096 1.088149 15 H 4.348296 4.662892 5.396291 3.784402 2.160365 16 H 5.655372 6.028582 6.712885 5.069536 2.141349 11 12 13 14 15 11 C 0.000000 12 H 3.454498 0.000000 13 H 3.206292 1.839143 0.000000 14 H 1.657300 2.516840 2.275922 0.000000 15 H 1.072575 4.097687 3.900992 2.701386 0.000000 16 H 1.074100 4.111742 3.804557 1.807934 1.830688 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 0.672482 -1.121882 0.359232 2 6 0 -0.837337 -0.961953 -0.261025 3 6 0 -1.819599 0.116007 -0.469232 4 1 0 -1.469068 -1.620548 0.323593 5 1 0 -0.676734 -1.425331 -1.224086 6 6 0 -2.175553 1.076010 0.438544 7 1 0 -2.345901 0.099244 -1.404934 8 1 0 -3.206126 1.151523 0.737308 9 1 0 -1.480909 1.748095 0.870461 10 6 0 1.682935 -0.048746 0.186487 11 6 0 2.395373 1.044333 -0.282113 12 1 0 0.480647 -1.284273 1.404593 13 1 0 1.152152 -1.909662 -0.189276 14 1 0 2.660483 -0.369603 0.540775 15 1 0 1.922681 1.868634 -0.779613 16 1 0 3.452969 1.119305 -0.110180 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6594140 1.8380492 1.5260986 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 210.5149086231 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= 5.64D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999285 0.017791 0.027085 0.019479 Ang= 4.33 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=4722127. 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) = -231.505298362 A.U. after 15 cycles NFock= 15 Conv=0.60D-08 -V/T= 2.0020 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 0.047685381 0.042160678 0.048361554 2 6 -0.033470078 -0.058080693 -0.002533228 3 6 -0.020574576 0.067666187 0.034185956 4 1 -0.005086837 -0.010785662 -0.008933784 5 1 0.011239626 -0.003188914 -0.002935044 6 6 0.013856705 -0.039044688 -0.004004025 7 1 0.024708738 -0.001621478 -0.029248277 8 1 0.008547858 0.001647562 0.038157800 9 1 -0.020474778 0.009988611 -0.032984194 10 6 -0.134809210 -0.017963626 0.043181857 11 6 0.091353560 0.024028724 0.002419252 12 1 -0.015349830 -0.007747250 -0.009630720 13 1 0.009672079 -0.001427502 -0.020967732 14 1 0.021188576 -0.005514852 -0.063100913 15 1 -0.002036276 -0.002772127 0.008262382 16 1 0.003549063 0.002655029 -0.000230882 ------------------------------------------------------------------- Cartesian Forces: Max 0.134809210 RMS 0.034923164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GSVD: received Info= 1 from GESDD. Internal Forces: Max 0.116407572 RMS 0.024187569 Search for a local minimum. Step number 3 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00580 0.00764 0.02100 0.02320 Eigenvalues --- 0.02337 0.02470 0.02523 0.02680 0.02701 Eigenvalues --- 0.03699 0.04915 0.05414 0.07003 0.09002 Eigenvalues --- 0.12562 0.13112 0.14916 0.15805 0.15945 Eigenvalues --- 0.15978 0.16000 0.16000 0.16472 0.21516 Eigenvalues --- 0.22055 0.26364 0.30175 0.37206 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37455 0.44134 0.45759 Eigenvalues --- 0.53928 0.56878 RFO step: Lambda=-1.55690636D-01 EMin= 2.36036974D-03 Quartic linear search produced a step of 0.26816. Maximum step size ( 0.505) exceeded in Quadratic search. -- Step size scaled by 0.745 Iteration 1 RMS(Cart)= 0.14101375 RMS(Int)= 0.02643822 Iteration 2 RMS(Cart)= 0.08151755 RMS(Int)= 0.00352848 Iteration 3 RMS(Cart)= 0.00412495 RMS(Int)= 0.00195633 Iteration 4 RMS(Cart)= 0.00000714 RMS(Int)= 0.00195633 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00195633 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.09929 -0.02592 0.02929 -0.06032 -0.03102 3.06827 R2 2.80449 0.00913 0.02841 -0.00576 0.02282 2.82732 R3 2.03174 0.00329 0.00174 0.00381 0.00555 2.03729 R4 2.02786 0.00480 0.00105 0.00672 0.00777 2.03563 R5 2.78386 0.02898 0.02471 0.02307 0.04778 2.83164 R6 2.04807 0.00259 0.00466 0.00039 0.00505 2.05313 R7 2.04230 0.00458 0.00363 0.00409 0.00772 2.05002 R8 2.58580 -0.02716 0.00444 -0.03486 -0.03042 2.55538 R9 2.02898 0.00355 0.00125 0.00457 0.00582 2.03480 R10 2.03270 0.00148 0.00191 0.00097 0.00288 2.03558 R11 2.00059 0.01308 -0.00383 0.02127 0.01744 2.01803 R12 2.61983 -0.03860 0.01051 -0.05449 -0.04416 2.57567 R13 2.05630 0.00721 0.00613 0.00643 0.01256 2.06887 R14 2.02687 0.00555 0.00087 0.00663 0.00750 2.03438 R15 2.02976 -0.00396 0.00139 -0.00687 -0.00549 2.02427 A1 2.10861 -0.01858 0.11159 -0.07478 0.03729 2.14590 A2 1.79075 0.02706 -0.03578 0.08211 0.04283 1.83358 A3 1.86479 -0.00226 -0.01840 -0.00557 -0.01839 1.84639 A4 1.92184 -0.00799 -0.01021 -0.00875 -0.02178 1.90005 A5 1.73858 0.01561 -0.04234 0.05333 0.01041 1.74899 A6 2.05540 -0.01844 0.00720 -0.06244 -0.06052 1.99488 A7 2.40182 -0.06364 0.03445 -0.13054 -0.09578 2.30604 A8 1.84766 0.00560 0.00184 -0.00141 0.00090 1.84856 A9 1.72986 0.02769 -0.01966 0.06546 0.04614 1.77601 A10 1.70343 0.03017 -0.02412 0.07080 0.04587 1.74929 A11 1.86176 0.01374 0.00412 0.02447 0.02933 1.89109 A12 1.88258 -0.01028 -0.00023 -0.02388 -0.02485 1.85772 A13 2.20565 0.00558 0.01985 0.00516 0.02488 2.23053 A14 2.02482 -0.00879 -0.01248 -0.01688 -0.02948 1.99534 A15 2.05059 0.00320 -0.00787 0.01127 0.00326 2.05385 A16 2.07458 0.00684 -0.00354 0.01622 0.01266 2.08724 A17 2.14762 -0.00281 0.00951 -0.00752 0.00198 2.14960 A18 2.06095 -0.00401 -0.00598 -0.00861 -0.01461 2.04634 A19 1.93965 -0.01770 -0.02736 0.01023 -0.01684 1.92280 A20 1.45139 0.11641 0.04754 0.30815 0.35452 1.80592 A21 2.13679 0.00815 0.00770 0.01889 0.02708 2.16387 A22 2.10241 -0.00417 0.00124 -0.01379 -0.01307 2.08934 A23 2.04265 -0.00394 -0.00927 -0.00479 -0.01413 2.02852 A24 3.39104 0.09871 0.02019 0.31838 0.33768 3.72872 A25 2.99688 0.00353 -0.02526 0.00738 -0.01587 2.98101 D1 -0.62370 0.00144 -0.02977 -0.00999 -0.03794 -0.66164 D2 -2.73583 0.00254 -0.02373 -0.00494 -0.02808 -2.76392 D3 1.59909 0.00180 -0.01652 -0.00297 -0.01883 1.58027 D4 1.52185 0.00179 -0.00155 -0.00024 -0.00206 1.51979 D5 -0.59028 0.00289 0.00448 0.00481 0.00780 -0.58248 D6 -2.53854 0.00216 0.01170 0.00678 0.01705 -2.52149 D7 -2.58835 -0.00639 -0.02762 -0.03191 -0.05869 -2.64704 D8 1.58270 -0.00529 -0.02159 -0.02685 -0.04883 1.53387 D9 -0.36556 -0.00603 -0.01437 -0.02488 -0.03957 -0.40513 D10 -3.01059 0.00268 0.00308 0.01301 0.01417 -2.99642 D11 1.19089 -0.01374 -0.01563 -0.03672 -0.05564 1.13526 D12 -0.98058 0.00253 0.01044 0.00976 0.01754 -0.96305 D13 0.12106 -0.00080 0.00382 -0.00779 0.00262 0.12368 D14 -2.98915 -0.00002 0.00945 -0.00287 0.01220 -2.97695 D15 -1.95032 0.00812 -0.02053 0.02696 0.00855 -1.94177 D16 1.22266 0.00890 -0.01490 0.03188 0.01812 1.24078 D17 2.10037 -0.00518 0.00587 -0.02553 -0.02235 2.07802 D18 -1.00983 -0.00440 0.01149 -0.02061 -0.01277 -1.02261 D19 -0.79252 0.00198 -0.01666 0.00214 -0.01347 -0.80599 D20 2.42134 0.00204 -0.00376 0.00940 0.00654 2.42788 D21 1.36693 -0.00266 -0.01496 -0.01717 -0.03305 1.33388 D22 -1.70239 -0.00260 -0.00206 -0.00990 -0.01305 -1.71544 D23 -2.97397 0.00112 -0.02327 -0.01006 -0.03323 -3.00720 D24 0.23990 0.00117 -0.01038 -0.00280 -0.01323 0.22667 D25 -2.11429 -0.03425 -0.00772 -0.14449 -0.15209 -2.26638 D26 1.01852 -0.03151 -0.00929 -0.13262 -0.14179 0.87673 D27 0.95408 -0.03475 -0.02084 -0.15288 -0.17383 0.78025 D28 -2.19629 -0.03200 -0.02241 -0.14101 -0.16353 -2.35982 D29 -3.10300 -0.00878 0.00546 -0.02858 -0.02830 -3.13130 D30 -0.01855 -0.00818 -0.00506 -0.02228 -0.03129 -0.04984 Item Value Threshold Converged? Maximum Force 0.116408 0.000450 NO RMS Force 0.024188 0.000300 NO Maximum Displacement 0.936414 0.001800 NO RMS Displacement 0.213601 0.001200 NO Predicted change in Energy=-9.659727D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.840269 1.278888 0.189076 2 6 0 0.704282 1.379649 0.679461 3 6 0 1.388248 2.272408 1.669662 4 1 0 1.286092 1.598476 -0.211620 5 1 0 0.920508 0.349520 0.942000 6 6 0 1.267481 3.613071 1.798553 7 1 0 2.115514 1.774025 2.287831 8 1 0 2.152869 4.224709 1.846628 9 1 0 0.325000 4.111659 1.858090 10 6 0 -2.001500 1.458091 1.115303 11 6 0 -2.382769 1.609698 2.415066 12 1 0 -0.924906 1.989157 -0.617539 13 1 0 -0.987842 0.253439 -0.105971 14 1 0 -2.935249 1.203286 0.603672 15 1 0 -1.709989 1.875394 3.212389 16 1 0 -3.416601 1.516124 2.679446 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.623659 0.000000 3 C 2.854033 1.498441 0.000000 4 H 2.187260 1.086469 2.000960 0.000000 5 H 2.128605 1.084826 2.108500 1.739075 0.000000 6 C 3.532908 2.560808 1.352249 2.846004 3.391879 7 H 3.658769 2.175767 1.076770 2.639321 2.295325 8 H 4.514888 3.399272 2.104149 3.447431 4.165832 9 H 3.488274 2.999484 2.132803 3.394626 3.917595 10 C 1.496151 2.741781 3.529988 3.548055 3.130031 11 C 2.728328 3.548962 3.900690 4.512222 3.830094 12 H 1.078088 2.169784 3.265303 2.281648 2.919953 13 H 1.077208 2.179113 3.588162 2.644061 2.179283 14 H 2.136948 3.644589 4.579517 4.317475 3.963615 15 H 3.201977 3.534146 3.483777 4.558182 3.795059 16 H 3.591060 4.582602 4.967717 5.520903 4.815621 6 7 8 9 10 6 C 0.000000 7 H 2.083422 0.000000 8 H 1.077183 2.490363 0.000000 9 H 1.067897 2.975761 1.831397 0.000000 10 C 3.974544 4.292370 5.044579 3.606350 0.000000 11 C 4.209266 4.503082 5.266252 3.728545 1.362987 12 H 3.644333 4.210892 4.532384 3.492280 2.108039 13 H 4.472228 4.203961 5.426572 4.524042 1.992536 14 H 4.989764 5.354656 6.046724 4.545484 1.094797 15 H 3.726095 3.936948 4.722950 3.313034 2.157982 16 H 5.207090 5.551953 6.248921 4.627204 2.110077 11 12 13 14 15 11 C 0.000000 12 H 3.386155 0.000000 13 H 3.184476 1.810630 0.000000 14 H 1.936892 2.480005 2.279955 0.000000 15 H 1.076546 3.911220 3.763475 2.959458 0.000000 16 H 1.071197 4.159618 3.905355 2.153696 1.823631 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 0.732446 -1.126240 0.347982 2 6 0 -0.748026 -1.028028 -0.311431 3 6 0 -1.713794 0.109426 -0.448601 4 1 0 -1.363850 -1.739527 0.231658 5 1 0 -0.580775 -1.454557 -1.294765 6 6 0 -2.084374 1.000815 0.498328 7 1 0 -2.216974 0.151796 -1.399627 8 1 0 -3.130835 1.187618 0.672531 9 1 0 -1.384843 1.543230 1.095694 10 6 0 1.745410 -0.030399 0.240727 11 6 0 2.038199 1.170049 -0.334540 12 1 0 0.561028 -1.341698 1.390319 13 1 0 1.241029 -1.909587 -0.188757 14 1 0 2.711577 -0.370287 0.627479 15 1 0 1.309754 1.800862 -0.814533 16 1 0 3.034724 1.558418 -0.274786 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2957370 2.0647116 1.6674593 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 212.9291011296 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.20D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999594 -0.010929 -0.008138 -0.025041 Ang= -3.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722489. 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) = -231.595127939 A.U. after 13 cycles NFock= 13 Conv=0.89D-08 -V/T= 2.0027 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 0.032246809 0.028048505 0.032926222 2 6 -0.030554236 -0.036008191 0.001792934 3 6 -0.017044858 0.039889535 0.018887597 4 1 -0.004320618 -0.006490427 -0.004335714 5 1 0.007084641 0.001598326 0.001850654 6 6 0.004737423 -0.027609621 -0.000419768 7 1 0.022821688 0.001296648 -0.023279126 8 1 -0.001805930 -0.000830724 0.033118187 9 1 -0.005519630 0.005603730 -0.031923242 10 6 -0.069678667 -0.009697714 0.049324570 11 6 0.049322245 0.008916285 -0.034901936 12 1 -0.008629644 -0.005812557 -0.007841564 13 1 0.007960078 -0.000267417 -0.017757882 14 1 0.012831573 0.003941131 -0.014563717 15 1 0.001017254 -0.003462505 -0.000964318 16 1 -0.000468128 0.000884997 -0.001912897 ------------------------------------------------------------------- Cartesian Forces: Max 0.069678667 RMS 0.022183504 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.051104618 RMS 0.015700087 Search for a local minimum. Step number 4 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 DE= -8.98D-02 DEPred=-9.66D-02 R= 9.30D-01 TightC=F SS= 1.41D+00 RLast= 6.27D-01 DXNew= 8.4853D-01 1.8812D+00 Trust test= 9.30D-01 RLast= 6.27D-01 DXMaxT set to 8.49D-01 ITU= 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00234 0.00532 0.00780 0.02097 0.02307 Eigenvalues --- 0.02346 0.02546 0.02637 0.02683 0.02841 Eigenvalues --- 0.03511 0.04919 0.05471 0.07672 0.09678 Eigenvalues --- 0.12355 0.12542 0.14771 0.15786 0.15899 Eigenvalues --- 0.15964 0.15992 0.16026 0.19808 0.21265 Eigenvalues --- 0.21913 0.24939 0.29065 0.37118 0.37218 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37392 0.37637 0.42714 0.45875 Eigenvalues --- 0.53969 0.57894 RFO step: Lambda=-6.54672894D-02 EMin= 2.34418063D-03 Quartic linear search produced a step of 1.36450. Iteration 1 RMS(Cart)= 0.31814317 RMS(Int)= 0.08911858 Iteration 2 RMS(Cart)= 0.16828552 RMS(Int)= 0.02873401 Iteration 3 RMS(Cart)= 0.03743673 RMS(Int)= 0.00529913 Iteration 4 RMS(Cart)= 0.00171175 RMS(Int)= 0.00505010 Iteration 5 RMS(Cart)= 0.00000566 RMS(Int)= 0.00505010 Iteration 6 RMS(Cart)= 0.00000005 RMS(Int)= 0.00505010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.06827 -0.02610 -0.04233 -0.06583 -0.10816 2.96011 R2 2.82732 0.00406 0.03114 -0.00491 0.02818 2.85550 R3 2.03729 0.00272 0.00757 0.00428 0.01185 2.04914 R4 2.03563 0.00403 0.01060 0.00562 0.01621 2.05184 R5 2.83164 0.01000 0.06520 -0.03163 0.03357 2.86521 R6 2.05313 -0.00006 0.00690 -0.00536 0.00154 2.05467 R7 2.05002 0.00034 0.01053 -0.00966 0.00088 2.05090 R8 2.55538 -0.02234 -0.04150 -0.01920 -0.06070 2.49468 R9 2.03480 0.00145 0.00794 -0.00305 0.00489 2.03969 R10 2.03558 -0.00048 0.00393 -0.00611 -0.00218 2.03340 R11 2.01803 0.00571 0.02379 -0.00952 0.01427 2.03230 R12 2.57567 -0.04976 -0.06025 -0.08653 -0.14907 2.42661 R13 2.06887 -0.00506 0.01714 -0.04344 -0.02630 2.04257 R14 2.03438 -0.00093 0.01024 -0.01799 -0.00775 2.02663 R15 2.02427 -0.00010 -0.00749 0.01174 0.00425 2.02852 A1 2.14590 -0.02847 0.05089 -0.10222 -0.04500 2.10090 A2 1.83358 0.02186 0.05844 0.04002 0.09654 1.93012 A3 1.84639 0.00308 -0.02510 0.02312 0.01470 1.86110 A4 1.90005 -0.00011 -0.02972 0.03155 -0.00399 1.89607 A5 1.74899 0.01552 0.01421 0.05822 0.06153 1.81052 A6 1.99488 -0.01535 -0.08258 -0.06213 -0.15001 1.84486 A7 2.30604 -0.04751 -0.13069 -0.11102 -0.23935 2.06669 A8 1.84856 0.00495 0.00123 0.02607 0.02659 1.87515 A9 1.77601 0.02272 0.06296 0.05772 0.12260 1.89861 A10 1.74929 0.02119 0.06258 0.02674 0.08472 1.83401 A11 1.89109 0.00868 0.04002 0.00656 0.05169 1.94278 A12 1.85772 -0.00653 -0.03391 0.01132 -0.02813 1.82960 A13 2.23053 -0.00176 0.03395 -0.03600 -0.00225 2.22828 A14 1.99534 -0.00185 -0.04022 0.02323 -0.01717 1.97817 A15 2.05385 0.00360 0.00445 0.01236 0.01656 2.07041 A16 2.08724 0.00435 0.01728 0.00751 0.02471 2.11196 A17 2.14960 -0.00232 0.00270 -0.00840 -0.00577 2.14383 A18 2.04634 -0.00204 -0.01993 0.00089 -0.01911 2.02723 A19 1.92280 0.00682 -0.02298 0.16810 0.14193 2.06474 A20 1.80592 0.04428 0.48375 -0.13744 0.34438 2.15029 A21 2.16387 -0.00057 0.03695 -0.04945 -0.01321 2.15066 A22 2.08934 -0.00135 -0.01783 0.02075 0.00285 2.09219 A23 2.02852 0.00211 -0.01928 0.03169 0.01180 2.04033 A24 3.72872 0.05110 0.46076 0.03066 0.48631 4.21503 A25 2.98101 0.00743 -0.02166 0.10400 0.08049 3.06151 D1 -0.66164 0.00229 -0.05177 -0.02086 -0.06873 -0.73037 D2 -2.76392 0.00331 -0.03832 0.00037 -0.03791 -2.80183 D3 1.58027 0.00003 -0.02569 -0.04296 -0.07051 1.50975 D4 1.51979 0.00128 -0.00281 -0.01663 -0.01596 1.50383 D5 -0.58248 0.00231 0.01064 0.00460 0.01486 -0.56762 D6 -2.52149 -0.00098 0.02327 -0.03872 -0.01774 -2.53923 D7 -2.64704 -0.00403 -0.08008 -0.05689 -0.13473 -2.78177 D8 1.53387 -0.00300 -0.06663 -0.03567 -0.10390 1.42997 D9 -0.40513 -0.00629 -0.05400 -0.07899 -0.13650 -0.54164 D10 -2.99642 0.00186 0.01934 0.00210 0.02002 -2.97639 D11 1.13526 -0.00608 -0.07592 -0.00240 -0.07795 1.05731 D12 -0.96305 0.00357 0.02393 0.02598 0.06358 -0.89947 D13 0.12368 -0.00155 0.00358 -0.03163 -0.01839 0.10528 D14 -2.97695 -0.00163 0.01664 -0.04015 -0.01381 -2.99076 D15 -1.94177 0.00586 0.01167 0.00578 0.01924 -1.92253 D16 1.24078 0.00577 0.02473 -0.00274 0.02383 1.26461 D17 2.07802 -0.00500 -0.03049 -0.00153 -0.04875 2.02927 D18 -1.02261 -0.00509 -0.01743 -0.01005 -0.04416 -1.06677 D19 -0.80599 0.00234 -0.01837 0.00239 -0.01360 -0.81959 D20 2.42788 0.00219 0.00892 0.00679 0.01770 2.44558 D21 1.33388 -0.00237 -0.04509 -0.01304 -0.06063 1.27325 D22 -1.71544 -0.00252 -0.01780 -0.00864 -0.02933 -1.74476 D23 -3.00720 0.00227 -0.04535 0.01296 -0.03169 -3.03890 D24 0.22667 0.00212 -0.01805 0.01735 -0.00039 0.22627 D25 -2.26638 -0.02918 -0.20753 -0.27384 -0.48110 -2.74748 D26 0.87673 -0.02730 -0.19347 -0.26924 -0.46245 0.41428 D27 0.78025 -0.02928 -0.23719 -0.27798 -0.51544 0.26482 D28 -2.35982 -0.02740 -0.22313 -0.27338 -0.49678 -2.85660 D29 -3.13130 -0.00500 -0.03862 -0.02226 -0.05646 3.09542 D30 -0.04984 -0.00101 -0.04270 0.04059 0.00784 -0.04200 Item Value Threshold Converged? Maximum Force 0.051105 0.000450 NO RMS Force 0.015700 0.000300 NO Maximum Displacement 1.771323 0.001800 NO RMS Displacement 0.485598 0.001200 NO Predicted change in Energy=-8.435779D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.822545 1.308761 0.136135 2 6 0 0.633250 1.230056 0.708973 3 6 0 1.034454 2.207479 1.796429 4 1 0 1.317811 1.424745 -0.113010 5 1 0 0.837741 0.205876 1.004089 6 6 0 0.832421 3.511774 1.823497 7 1 0 1.646010 1.762840 2.566694 8 1 0 1.444029 4.154911 2.431895 9 1 0 0.049326 3.992245 1.264479 10 6 0 -1.997471 1.521877 1.062117 11 6 0 -1.762230 1.734842 2.306397 12 1 0 -0.877662 2.035703 -0.666577 13 1 0 -1.027965 0.346909 -0.323843 14 1 0 -2.994315 1.416334 0.657805 15 1 0 -0.772645 1.798772 2.714778 16 1 0 -2.579339 1.854470 2.992188 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.566422 0.000000 3 C 2.648153 1.516206 0.000000 4 H 2.157927 1.087282 2.083007 0.000000 5 H 2.173993 1.085290 2.161692 1.721632 0.000000 6 C 3.231002 2.547169 1.320127 2.888140 3.405939 7 H 3.493933 2.181896 1.079357 2.720815 2.349292 8 H 4.302144 3.490072 2.089033 3.734472 4.242769 9 H 3.038817 2.877367 2.106855 3.177828 3.876337 10 C 1.511063 2.670311 3.194031 3.518728 3.126283 11 C 2.403038 2.923166 2.881822 3.928911 3.285360 12 H 1.084357 2.196374 3.122834 2.345167 3.013635 13 H 1.085788 2.146227 3.494402 2.590144 2.294373 14 H 2.236134 3.632705 4.260676 4.380486 4.033580 15 H 2.625262 2.514604 2.067853 3.536423 2.838506 16 H 3.397229 3.990451 3.822821 5.001469 4.283321 6 7 8 9 10 6 C 0.000000 7 H 2.067133 0.000000 8 H 1.076029 2.404365 0.000000 9 H 1.075449 3.035690 1.826066 0.000000 10 C 3.542270 3.949274 4.544566 3.214505 0.000000 11 C 3.181650 3.418281 4.019028 3.076231 1.284104 12 H 3.362089 4.110647 4.413822 2.901094 2.122822 13 H 4.253055 4.184520 5.310906 4.119684 2.059460 14 H 4.515929 5.029567 5.508729 4.033252 1.080882 15 H 2.510976 2.423451 3.247316 2.755055 2.075610 16 H 3.968955 4.247708 4.668345 3.803280 2.043126 11 12 13 14 15 11 C 0.000000 12 H 3.116337 0.000000 13 H 3.063276 1.729764 0.000000 14 H 2.082627 2.572514 2.444143 0.000000 15 H 1.072446 3.391273 3.377323 3.051756 0.000000 16 H 1.073447 4.039198 3.959238 2.411123 1.828716 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 0.899644 -0.996683 0.377317 2 6 0 -0.469399 -1.183250 -0.360648 3 6 0 -1.434555 -0.014475 -0.396955 4 1 0 -1.007927 -1.979147 0.147995 5 1 0 -0.279504 -1.569115 -1.357093 6 6 0 -1.802831 0.759195 0.607308 7 1 0 -1.936177 0.096565 -1.346196 8 1 0 -2.727540 1.308398 0.573745 9 1 0 -1.202473 0.895228 1.489157 10 6 0 1.685654 0.283881 0.217141 11 6 0 1.157577 1.243542 -0.453017 12 1 0 0.794373 -1.208597 1.435542 13 1 0 1.568051 -1.759623 -0.010098 14 1 0 2.691715 0.320264 0.610616 15 1 0 0.174554 1.191680 -0.878594 16 1 0 1.708387 2.151086 -0.611951 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1895067 2.8719359 2.2128330 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 226.0075055626 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= 7.85D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995840 0.010894 -0.029755 -0.085430 Ang= 10.46 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=4723993. 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) = -231.657521358 A.U. after 14 cycles NFock= 14 Conv=0.40D-08 -V/T= 2.0011 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 -0.007624593 -0.009123051 -0.022298328 2 6 -0.017669676 0.001316752 -0.000341515 3 6 0.017649703 0.003790964 -0.000314183 4 1 -0.002711293 -0.000831594 -0.001583219 5 1 -0.003117776 0.003121783 0.006816723 6 6 0.001606791 -0.000894009 -0.002089568 7 1 0.009471384 0.004041699 -0.005868977 8 1 -0.009203732 -0.002355664 0.009190409 9 1 0.008122635 0.000083582 -0.009424502 10 6 0.020180322 -0.007535889 -0.026299396 11 6 -0.018817071 0.003390542 0.056412568 12 1 0.003074613 0.002383220 -0.000693728 13 1 0.006035124 -0.001143971 -0.007403212 14 1 0.006120075 0.004268356 -0.000467902 15 1 -0.013508856 -0.001222205 -0.000725583 16 1 0.000392351 0.000709484 0.005090413 ------------------------------------------------------------------- Cartesian Forces: Max 0.056412568 RMS 0.011999695 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.065212047 RMS 0.014485032 Search for a local minimum. Step number 5 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 DE= -6.24D-02 DEPred=-8.44D-02 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 1.26D+00 DXNew= 1.4270D+00 3.7816D+00 Trust test= 7.40D-01 RLast= 1.26D+00 DXMaxT set to 1.43D+00 ITU= 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00229 0.00378 0.00789 0.02093 0.02179 Eigenvalues --- 0.02357 0.02449 0.02683 0.02794 0.03540 Eigenvalues --- 0.03838 0.04879 0.05599 0.06711 0.10704 Eigenvalues --- 0.11022 0.13520 0.13940 0.15850 0.15945 Eigenvalues --- 0.15990 0.16034 0.16087 0.19988 0.21813 Eigenvalues --- 0.21986 0.27237 0.29915 0.37087 0.37223 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37270 0.37370 0.38041 0.42498 0.45988 Eigenvalues --- 0.53932 0.63439 RFO step: Lambda=-4.74581519D-02 EMin= 2.28627974D-03 Quartic linear search produced a step of -0.16704. Iteration 1 RMS(Cart)= 0.23992392 RMS(Int)= 0.01935939 Iteration 2 RMS(Cart)= 0.03784234 RMS(Int)= 0.00153614 Iteration 3 RMS(Cart)= 0.00121100 RMS(Int)= 0.00143018 Iteration 4 RMS(Cart)= 0.00000550 RMS(Int)= 0.00143018 Iteration 5 RMS(Cart)= 0.00000003 RMS(Int)= 0.00143018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.96011 0.00212 0.01807 -0.03287 -0.01480 2.94531 R2 2.85550 0.02338 -0.00471 0.03747 0.03247 2.88797 R3 2.04914 0.00195 -0.00198 0.00627 0.00429 2.05342 R4 2.05184 0.00301 -0.00271 0.00970 0.00699 2.05883 R5 2.86521 0.00422 -0.00561 0.01933 0.01372 2.87894 R6 2.05467 -0.00066 -0.00026 -0.00119 -0.00145 2.05322 R7 2.05090 -0.00168 -0.00015 -0.00197 -0.00211 2.04879 R8 2.49468 -0.00326 0.01014 -0.02306 -0.01292 2.48176 R9 2.03969 -0.00049 -0.00082 0.00124 0.00042 2.04011 R10 2.03340 -0.00144 0.00036 -0.00261 -0.00224 2.03116 R11 2.03230 -0.00098 -0.00238 0.00608 0.00369 2.03600 R12 2.42661 0.05562 0.02490 0.02547 0.05071 2.47731 R13 2.04257 -0.00589 0.00439 -0.01325 -0.00885 2.03372 R14 2.02663 -0.01281 0.00129 -0.02160 -0.02031 2.00632 R15 2.02852 0.00303 -0.00071 0.00392 0.00321 2.03173 A1 2.10090 0.02539 0.00752 0.03175 0.03749 2.13839 A2 1.93012 -0.02278 -0.01613 -0.03425 -0.05455 1.87556 A3 1.86110 -0.01212 -0.00246 -0.02570 -0.02898 1.83212 A4 1.89607 0.00415 0.00067 0.02588 0.02977 1.92584 A5 1.81052 -0.00324 -0.01028 0.03424 0.02532 1.83584 A6 1.84486 0.00814 0.02506 -0.03926 -0.01442 1.83044 A7 2.06669 0.02871 0.03998 -0.00154 0.03789 2.10458 A8 1.87515 -0.00902 -0.00444 -0.03541 -0.03930 1.83585 A9 1.89861 -0.00884 -0.02048 0.03062 0.00946 1.90807 A10 1.83401 -0.01175 -0.01415 -0.00457 -0.01771 1.81630 A11 1.94278 -0.00727 -0.00863 0.00487 -0.00520 1.93758 A12 1.82960 0.00575 0.00470 0.00247 0.00799 1.83759 A13 2.22828 -0.00543 0.00038 -0.01443 -0.01404 2.21425 A14 1.97817 0.00531 0.00287 0.00847 0.01135 1.98952 A15 2.07041 0.00000 -0.00277 0.00471 0.00197 2.07238 A16 2.11196 0.00068 -0.00413 0.01149 0.00732 2.11928 A17 2.14383 -0.00134 0.00096 -0.00848 -0.00755 2.13628 A18 2.02723 0.00065 0.00319 -0.00336 -0.00021 2.02703 A19 2.06474 -0.03428 -0.02371 -0.14895 -0.17204 1.89270 A20 2.15029 -0.03093 -0.05753 -0.03628 -0.09258 2.05771 A21 2.15066 0.00299 0.00221 0.01265 0.01466 2.16532 A22 2.09219 0.00269 -0.00048 0.00172 0.00163 2.09382 A23 2.04033 -0.00566 -0.00197 -0.01428 -0.01655 2.02378 A24 4.21503 -0.06521 -0.08123 -0.18524 -0.26463 3.95040 A25 3.06151 -0.01082 -0.01345 -0.06116 -0.07601 2.98550 D1 -0.73037 -0.01087 0.01148 -0.11636 -0.10479 -0.83516 D2 -2.80183 -0.00713 0.00633 -0.08144 -0.07421 -2.87604 D3 1.50975 -0.00499 0.01178 -0.08138 -0.06826 1.44149 D4 1.50383 -0.00458 0.00267 -0.08367 -0.08309 1.42074 D5 -0.56762 -0.00084 -0.00248 -0.04875 -0.05251 -0.62014 D6 -2.53923 0.00130 0.00296 -0.04869 -0.04657 -2.58579 D7 -2.78177 -0.01300 0.02251 -0.16114 -0.13869 -2.92046 D8 1.42997 -0.00925 0.01736 -0.12622 -0.10812 1.32185 D9 -0.54164 -0.00711 0.02280 -0.12616 -0.10217 -0.64381 D10 -2.97639 -0.00819 -0.00335 -0.06964 -0.07330 -3.04969 D11 1.05731 -0.00194 0.01302 -0.07455 -0.05818 0.99913 D12 -0.89947 -0.01130 -0.01062 -0.05646 -0.06670 -0.96617 D13 0.10528 -0.00329 0.00307 -0.03760 -0.03137 0.07392 D14 -2.99076 0.00004 0.00231 0.00700 0.01102 -2.97973 D15 -1.92253 -0.01084 -0.00321 -0.09205 -0.09867 -2.02120 D16 1.26461 -0.00750 -0.00398 -0.04745 -0.05628 1.20833 D17 2.02927 0.00507 0.00814 -0.01859 -0.00908 2.02019 D18 -1.06677 0.00840 0.00738 0.02601 0.03331 -1.03346 D19 -0.81959 0.00146 0.00227 0.01884 0.02082 -0.79877 D20 2.44558 0.00245 -0.00296 0.03041 0.02722 2.47280 D21 1.27325 -0.00152 0.01013 -0.03157 -0.02122 1.25203 D22 -1.74476 -0.00054 0.00490 -0.02000 -0.01482 -1.75958 D23 -3.03890 -0.00446 0.00529 -0.02892 -0.02364 -3.06253 D24 0.22627 -0.00348 0.00007 -0.01734 -0.01724 0.20904 D25 -2.74748 -0.01109 0.08036 -0.29718 -0.21685 -2.96433 D26 0.41428 -0.01019 0.07725 -0.27560 -0.19839 0.21589 D27 0.26482 -0.01182 0.08610 -0.30915 -0.22301 0.04180 D28 -2.85660 -0.01092 0.08298 -0.28757 -0.20455 -3.06116 D29 3.09542 0.00561 0.00943 0.02251 0.03101 3.12643 D30 -0.04200 -0.00155 -0.00131 -0.00275 0.00075 -0.04125 Item Value Threshold Converged? Maximum Force 0.065212 0.000450 NO RMS Force 0.014485 0.000300 NO Maximum Displacement 0.900168 0.001800 NO RMS Displacement 0.265695 0.001200 NO Predicted change in Energy=-3.675607D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.812560 1.356398 0.209620 2 6 0 0.662443 1.266569 0.705101 3 6 0 1.206246 2.276598 1.707633 4 1 0 1.270579 1.421250 -0.181896 5 1 0 0.873063 0.251559 1.022626 6 6 0 1.053870 3.580581 1.673890 7 1 0 1.873687 1.850805 2.441604 8 1 0 1.605740 4.226522 2.332284 9 1 0 0.349814 4.062707 1.016121 10 6 0 -1.991196 1.533953 1.166084 11 6 0 -2.083690 1.550928 2.473645 12 1 0 -0.847488 2.106125 -0.576157 13 1 0 -0.997053 0.410269 -0.298100 14 1 0 -2.903006 1.474633 0.597503 15 1 0 -1.248994 1.594132 3.128335 16 1 0 -3.050589 1.544566 2.943752 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.558590 0.000000 3 C 2.677011 1.523467 0.000000 4 H 2.120603 1.086516 2.075109 0.000000 5 H 2.173240 1.084172 2.163569 1.725418 0.000000 6 C 3.251866 2.538980 1.313289 2.855453 3.396943 7 H 3.527338 2.196335 1.079579 2.725987 2.360579 8 H 4.311784 3.506972 2.086142 3.781929 4.248806 9 H 3.053795 2.830699 2.098058 3.043082 3.846905 10 C 1.528245 2.706622 3.326926 3.531137 3.141512 11 C 2.603733 3.278697 3.455004 4.280168 3.540650 12 H 1.086625 2.150899 3.076130 2.260687 2.992627 13 H 1.089485 2.119809 3.515775 2.485506 2.294960 14 H 2.129412 3.573135 4.331453 4.246071 3.991909 15 H 2.960725 3.103700 2.917595 4.163624 3.277139 16 H 3.538313 4.344588 4.492717 5.334545 4.556055 6 7 8 9 10 6 C 0.000000 7 H 2.062428 0.000000 8 H 1.074841 2.393278 0.000000 9 H 1.077404 3.040839 1.826600 0.000000 10 C 3.703914 4.082238 4.641971 3.449263 0.000000 11 C 3.821437 3.968852 4.559679 3.788846 1.310938 12 H 3.294221 4.071469 4.355851 2.792328 2.161215 13 H 4.259801 4.221643 5.315754 4.108714 2.096384 14 H 4.609825 5.134102 5.559779 4.177823 1.076197 15 H 3.371138 3.207587 3.963922 3.620980 2.098789 16 H 4.754418 4.959277 5.408158 4.649681 2.069427 11 12 13 14 15 11 C 0.000000 12 H 3.337324 0.000000 13 H 3.188174 1.724997 0.000000 14 H 2.048660 2.449778 2.359583 0.000000 15 H 1.061698 3.761197 3.633933 3.025747 0.000000 16 H 1.075144 4.190317 4.001655 2.351925 1.811704 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 0.667273 -1.087938 0.359265 2 6 0 -0.659678 -1.055575 -0.457654 3 6 0 -1.548539 0.181632 -0.443701 4 1 0 -1.281522 -1.832425 -0.021384 5 1 0 -0.464126 -1.382393 -1.472730 6 6 0 -1.908520 0.881374 0.607728 7 1 0 -2.000582 0.408133 -1.397559 8 1 0 -2.665404 1.641742 0.542543 9 1 0 -1.444217 0.755210 1.571733 10 6 0 1.688411 0.048144 0.313116 11 6 0 1.768667 1.146567 -0.397929 12 1 0 0.410856 -1.323788 1.388527 13 1 0 1.200347 -1.965761 -0.004380 14 1 0 2.552519 -0.247403 0.882475 15 1 0 0.982040 1.520927 -1.004786 16 1 0 2.664398 1.740526 -0.369394 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1719184 2.3947830 1.9493409 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 219.1996817309 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.07D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.995873 -0.032986 0.031185 0.078588 Ang= -10.41 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=4723480. 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) = -231.673796517 A.U. after 13 cycles NFock= 13 Conv=0.29D-08 -V/T= 2.0020 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 0.006507121 0.002827510 0.004376971 2 6 -0.001787575 0.002830642 -0.000959661 3 6 0.002645624 -0.008507938 0.002019030 4 1 0.000324216 -0.004647626 -0.002363935 5 1 -0.001967105 0.002806998 0.006535696 6 6 -0.007746693 0.004511417 0.000446552 7 1 0.000500739 0.001810521 -0.002322068 8 1 -0.003220815 -0.000945272 0.001803221 9 1 0.004571392 -0.000818235 -0.002012603 10 6 0.003156148 -0.013267261 -0.016464228 11 6 -0.001154203 0.003785626 0.001444159 12 1 -0.005438942 0.003247171 0.003861130 13 1 -0.001225124 0.001506833 -0.001154479 14 1 -0.004286237 0.004235317 0.001775621 15 1 0.008277872 -0.001280698 0.003065456 16 1 0.000843582 0.001904994 -0.000050864 ------------------------------------------------------------------- Cartesian Forces: Max 0.016464228 RMS 0.004643027 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.019121869 RMS 0.005614588 Search for a local minimum. Step number 6 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 DE= -1.63D-02 DEPred=-3.68D-02 R= 4.43D-01 Trust test= 4.43D-01 RLast= 6.44D-01 DXMaxT set to 1.43D+00 ITU= 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00238 0.00452 0.00804 0.02096 0.02309 Eigenvalues --- 0.02365 0.02656 0.02688 0.02937 0.03307 Eigenvalues --- 0.03674 0.04720 0.05637 0.07641 0.10991 Eigenvalues --- 0.11885 0.13907 0.14769 0.15749 0.15931 Eigenvalues --- 0.15982 0.16015 0.16219 0.19716 0.21613 Eigenvalues --- 0.22339 0.27885 0.34524 0.37097 0.37213 Eigenvalues --- 0.37223 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37321 0.37385 0.39763 0.43300 0.47432 Eigenvalues --- 0.53949 0.61834 RFO step: Lambda=-5.57079415D-03 EMin= 2.38452008D-03 Quartic linear search produced a step of -0.25009. Iteration 1 RMS(Cart)= 0.11571402 RMS(Int)= 0.00622269 Iteration 2 RMS(Cart)= 0.00856192 RMS(Int)= 0.00057996 Iteration 3 RMS(Cart)= 0.00005201 RMS(Int)= 0.00057829 Iteration 4 RMS(Cart)= 0.00000007 RMS(Int)= 0.00057829 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94531 -0.00515 0.00370 -0.01186 -0.00816 2.93715 R2 2.88797 -0.01164 -0.00812 -0.01024 -0.01843 2.86953 R3 2.05342 -0.00038 -0.00107 0.00011 -0.00097 2.05246 R4 2.05883 -0.00056 -0.00175 0.00031 -0.00144 2.05739 R5 2.87894 -0.00382 -0.00343 -0.00925 -0.01268 2.86625 R6 2.05322 0.00145 0.00036 0.00203 0.00239 2.05561 R7 2.04879 -0.00110 0.00053 -0.00361 -0.00308 2.04570 R8 2.48176 0.00346 0.00323 0.00454 0.00778 2.48953 R9 2.04011 -0.00198 -0.00010 -0.00456 -0.00467 2.03544 R10 2.03116 -0.00112 0.00056 -0.00336 -0.00280 2.02836 R11 2.03600 -0.00212 -0.00092 -0.00475 -0.00568 2.03032 R12 2.47731 0.00327 -0.01268 0.03580 0.02320 2.50052 R13 2.03372 0.00246 0.00221 0.00062 0.00284 2.03656 R14 2.00632 0.00835 0.00508 0.00777 0.01285 2.01917 R15 2.03173 -0.00079 -0.00080 0.00049 -0.00032 2.03141 A1 2.13839 -0.01771 -0.00938 -0.04268 -0.05237 2.08602 A2 1.87556 0.01338 0.01364 0.01446 0.02591 1.90148 A3 1.83212 0.00838 0.00725 0.02910 0.03717 1.86929 A4 1.92584 -0.00120 -0.00745 -0.00770 -0.01470 1.91114 A5 1.83584 0.00256 -0.00633 0.00559 -0.00020 1.83564 A6 1.83044 -0.00397 0.00361 0.01062 0.01395 1.84439 A7 2.10458 -0.01564 -0.00948 -0.02589 -0.03595 2.06863 A8 1.83585 0.00295 0.00983 0.01476 0.02487 1.86072 A9 1.90807 0.00643 -0.00237 -0.00032 -0.00396 1.90411 A10 1.81630 0.00758 0.00443 0.02841 0.03326 1.84956 A11 1.93758 0.00164 0.00130 -0.02342 -0.02299 1.91459 A12 1.83759 -0.00124 -0.00200 0.01758 0.01571 1.85330 A13 2.21425 -0.00579 0.00351 -0.02650 -0.02335 2.19090 A14 1.98952 0.00405 -0.00284 0.02520 0.02200 2.01152 A15 2.07238 0.00195 -0.00049 0.00673 0.00587 2.07824 A16 2.11928 0.00009 -0.00183 0.00172 -0.00019 2.11909 A17 2.13628 -0.00021 0.00189 -0.00413 -0.00232 2.13396 A18 2.02703 0.00015 0.00005 0.00306 0.00304 2.03006 A19 1.89270 0.01351 0.04303 0.02354 0.06671 1.95941 A20 2.05771 0.00562 0.02315 -0.01256 0.01073 2.06844 A21 2.16532 -0.00410 -0.00367 -0.01489 -0.01886 2.14646 A22 2.09382 0.00285 -0.00041 0.01925 0.01856 2.11237 A23 2.02378 0.00134 0.00414 -0.00350 0.00035 2.02413 A24 3.95040 0.01912 0.06618 0.01098 0.07744 4.02784 A25 2.98550 0.00751 0.01901 0.11750 0.13667 3.12216 D1 -0.83516 0.00277 0.02621 -0.11930 -0.09297 -0.92813 D2 -2.87604 -0.00006 0.01856 -0.15266 -0.13378 -3.00982 D3 1.44149 -0.00293 0.01707 -0.17997 -0.16262 1.27887 D4 1.42074 -0.00101 0.02078 -0.15484 -0.13461 1.28613 D5 -0.62014 -0.00384 0.01313 -0.18820 -0.17542 -0.79556 D6 -2.58579 -0.00670 0.01165 -0.21552 -0.20427 -2.79006 D7 -2.92046 0.00370 0.03469 -0.12412 -0.08936 -3.00982 D8 1.32185 0.00087 0.02704 -0.15748 -0.13017 1.19168 D9 -0.64381 -0.00200 0.02555 -0.18480 -0.15901 -0.80282 D10 -3.04969 0.00096 0.01833 -0.03168 -0.01396 -3.06364 D11 0.99913 -0.00104 0.01455 -0.00400 0.01066 1.00979 D12 -0.96617 0.00278 0.01668 -0.01570 0.00124 -0.96493 D13 0.07392 -0.00199 0.00784 -0.05017 -0.04023 0.03369 D14 -2.97973 -0.00294 -0.00276 -0.10264 -0.10376 -3.08350 D15 -2.02120 0.00390 0.02468 0.00077 0.02456 -1.99664 D16 1.20833 0.00295 0.01408 -0.05170 -0.03897 1.16936 D17 2.02019 -0.00280 0.00227 -0.02249 -0.02037 1.99982 D18 -1.03346 -0.00375 -0.00833 -0.07496 -0.08391 -1.11737 D19 -0.79877 0.00041 -0.00521 0.01162 0.00694 -0.79183 D20 2.47280 -0.00176 -0.00681 -0.03925 -0.04569 2.42711 D21 1.25203 0.00107 0.00531 0.03821 0.04362 1.29565 D22 -1.75958 -0.00111 0.00371 -0.01267 -0.00902 -1.76860 D23 -3.06253 0.00430 0.00591 0.06321 0.06873 -2.99380 D24 0.20904 0.00213 0.00431 0.01233 0.01610 0.22514 D25 -2.96433 -0.00434 0.05423 -0.07869 -0.02436 -2.98869 D26 0.21589 -0.00513 0.04962 -0.09984 -0.05012 0.16577 D27 0.04180 -0.00198 0.05577 -0.02462 0.03106 0.07286 D28 -3.06116 -0.00276 0.05116 -0.04576 0.00529 -3.05587 D29 3.12643 -0.00197 -0.00776 -0.01746 -0.02610 3.10032 D30 -0.04125 0.00224 -0.00019 0.02333 0.02367 -0.01758 Item Value Threshold Converged? Maximum Force 0.019122 0.000450 NO RMS Force 0.005615 0.000300 NO Maximum Displacement 0.357684 0.001800 NO RMS Displacement 0.119799 0.001200 NO Predicted change in Energy=-6.503643D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.801234 1.385587 0.169177 2 6 0 0.642935 1.243112 0.725803 3 6 0 1.133407 2.262138 1.736534 4 1 0 1.313901 1.320407 -0.126896 5 1 0 0.772728 0.244216 1.122353 6 6 0 0.978775 3.567205 1.644649 7 1 0 1.711741 1.859653 2.551212 8 1 0 1.469920 4.237962 2.323590 9 1 0 0.350084 4.019284 0.899863 10 6 0 -1.968098 1.493200 1.134923 11 6 0 -1.957749 1.542755 2.457171 12 1 0 -0.829876 2.217728 -0.528221 13 1 0 -1.004400 0.496420 -0.425316 14 1 0 -2.918414 1.509680 0.626925 15 1 0 -1.059715 1.493809 3.034086 16 1 0 -2.873135 1.614440 3.016191 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554271 0.000000 3 C 2.639656 1.516757 0.000000 4 H 2.136751 1.087780 2.095664 0.000000 5 H 2.165325 1.082540 2.139934 1.735419 0.000000 6 C 3.178821 2.521601 1.317404 2.880760 3.370089 7 H 3.494835 2.203312 1.077109 2.760675 2.352237 8 H 4.235054 3.493702 2.088483 3.813313 4.228364 9 H 2.965771 2.796996 2.097898 3.044194 3.805164 10 C 1.518492 2.654697 3.251544 3.520449 3.012017 11 C 2.568491 3.138627 3.254547 4.174989 3.305064 12 H 1.086114 2.166016 2.997593 2.358395 3.031086 13 H 1.088723 2.143908 3.515903 2.478413 2.370036 14 H 2.169651 3.572681 4.267866 4.303088 3.933368 15 H 2.878581 2.879243 2.661533 3.956758 2.928149 16 H 3.528546 4.212661 4.255516 5.243732 4.330873 6 7 8 9 10 6 C 0.000000 7 H 2.067566 0.000000 8 H 1.073360 2.401384 0.000000 9 H 1.074400 3.040571 1.824515 0.000000 10 C 3.639420 3.959972 4.557041 3.436615 0.000000 11 C 3.658109 3.684348 4.362442 3.726191 1.323217 12 H 3.132677 4.008858 4.183686 2.584053 2.141621 13 H 4.200888 4.253886 5.260978 4.000162 2.087254 14 H 4.522970 5.026301 5.438721 4.129854 1.077699 15 H 3.222569 2.836896 3.799242 3.594505 2.105227 16 H 4.531184 4.614913 5.121005 4.544366 2.091163 11 12 13 14 15 11 C 0.000000 12 H 3.261940 0.000000 13 H 3.211296 1.733192 0.000000 14 H 2.067311 2.489516 2.407770 0.000000 15 H 1.068500 3.642378 3.600738 3.041289 0.000000 16 H 1.074976 4.135423 4.072605 2.391991 1.817516 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 0.676958 -1.086723 0.374600 2 6 0 -0.597521 -1.043542 -0.513991 3 6 0 -1.483596 0.185832 -0.450260 4 1 0 -1.221538 -1.878689 -0.203507 5 1 0 -0.319637 -1.240161 -1.541616 6 6 0 -1.870434 0.794393 0.652266 7 1 0 -1.867687 0.525013 -1.397674 8 1 0 -2.607732 1.574180 0.631667 9 1 0 -1.462157 0.550297 1.615626 10 6 0 1.676123 0.054654 0.305718 11 6 0 1.615110 1.178999 -0.389284 12 1 0 0.381584 -1.248179 1.407233 13 1 0 1.237945 -1.974322 0.086886 14 1 0 2.549543 -0.130249 0.909360 15 1 0 0.801000 1.417917 -1.038772 16 1 0 2.408833 1.902519 -0.343505 --------------------------------------------------------------------- Rotational constants (GHZ): 5.1504591 2.5412706 2.0763889 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 221.5809278999 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= 9.08D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999790 -0.014339 0.000169 -0.014616 Ang= -2.35 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=4723666. 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) = -231.680743129 A.U. after 12 cycles NFock= 12 Conv=0.41D-08 -V/T= 2.0021 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000862767 -0.002689010 0.002326559 2 6 -0.004137714 -0.002365031 -0.000355900 3 6 -0.000543188 0.004312229 -0.000074529 4 1 -0.000768576 -0.003341541 -0.000683857 5 1 -0.001688266 0.000002679 0.002649755 6 6 -0.001315190 -0.002041125 0.000695075 7 1 0.002570824 0.000763879 -0.002300974 8 1 -0.003390813 0.000061614 0.002462456 9 1 0.003131082 0.000110832 -0.002212989 10 6 0.002253690 0.002692645 0.009037540 11 6 -0.000513547 -0.004389766 -0.010429912 12 1 -0.002413462 0.001961324 0.002115500 13 1 0.003441158 0.001046138 -0.002752796 14 1 -0.000367666 0.002140600 0.000827724 15 1 0.002555996 0.002456780 -0.000103363 16 1 0.000322906 -0.000722247 -0.001200290 ------------------------------------------------------------------- Cartesian Forces: Max 0.010429912 RMS 0.002906164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.012081811 RMS 0.002863521 Search for a local minimum. Step number 7 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.95D-03 DEPred=-6.50D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.22D-01 DXNew= 2.4000D+00 1.5646D+00 Trust test= 1.07D+00 RLast= 5.22D-01 DXMaxT set to 1.56D+00 ITU= 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00244 0.00461 0.00798 0.02075 0.02189 Eigenvalues --- 0.02376 0.02678 0.02926 0.03251 0.03491 Eigenvalues --- 0.04198 0.04868 0.05617 0.07094 0.10667 Eigenvalues --- 0.11531 0.13566 0.14901 0.15844 0.15962 Eigenvalues --- 0.15991 0.16048 0.16275 0.19786 0.21280 Eigenvalues --- 0.21916 0.26496 0.28180 0.37107 0.37158 Eigenvalues --- 0.37223 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37319 0.37393 0.37745 0.43046 0.45677 Eigenvalues --- 0.53747 0.61529 RFO step: Lambda=-8.63882825D-03 EMin= 2.43831309D-03 Quartic linear search produced a step of 0.37110. Iteration 1 RMS(Cart)= 0.22421873 RMS(Int)= 0.02166287 Iteration 2 RMS(Cart)= 0.03321493 RMS(Int)= 0.00113827 Iteration 3 RMS(Cart)= 0.00045059 RMS(Int)= 0.00109373 Iteration 4 RMS(Cart)= 0.00000075 RMS(Int)= 0.00109373 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93715 -0.00541 -0.00303 -0.03135 -0.03438 2.90277 R2 2.86953 -0.00406 -0.00684 -0.01214 -0.01934 2.85019 R3 2.05246 0.00021 -0.00036 0.00128 0.00092 2.05338 R4 2.05739 0.00001 -0.00053 0.00091 0.00037 2.05776 R5 2.86625 0.00135 -0.00471 0.00084 -0.00386 2.86239 R6 2.05561 -0.00018 0.00089 -0.00059 0.00030 2.05591 R7 2.04570 0.00077 -0.00114 0.00192 0.00078 2.04648 R8 2.48953 -0.00173 0.00289 -0.00770 -0.00482 2.48471 R9 2.03544 -0.00065 -0.00173 -0.00206 -0.00379 2.03165 R10 2.02836 0.00004 -0.00104 -0.00039 -0.00143 2.02693 R11 2.03032 -0.00025 -0.00211 0.00012 -0.00199 2.02833 R12 2.50052 -0.01208 0.00861 -0.03488 -0.02585 2.47467 R13 2.03656 -0.00003 0.00105 -0.00282 -0.00177 2.03479 R14 2.01917 0.00198 0.00477 0.00574 0.01051 2.02969 R15 2.03141 -0.00095 -0.00012 -0.00236 -0.00248 2.02894 A1 2.08602 -0.00795 -0.01943 -0.04994 -0.07025 2.01578 A2 1.90148 0.00456 0.00962 0.02767 0.03571 1.93719 A3 1.86929 0.00170 0.01379 0.01460 0.02621 1.89550 A4 1.91114 -0.00017 -0.00545 -0.01360 -0.01840 1.89274 A5 1.83564 0.00418 -0.00007 0.04041 0.04317 1.87882 A6 1.84439 -0.00179 0.00518 -0.01534 -0.01009 1.83430 A7 2.06863 -0.00795 -0.01334 -0.06191 -0.07566 1.99297 A8 1.86072 0.00126 0.00923 0.01100 0.02114 1.88186 A9 1.90411 0.00203 -0.00147 0.01200 0.00906 1.91316 A10 1.84956 0.00349 0.01234 0.02807 0.04104 1.89060 A11 1.91459 0.00257 -0.00853 0.01633 0.00630 1.92089 A12 1.85330 -0.00082 0.00583 0.00037 0.00576 1.85906 A13 2.19090 -0.00067 -0.00866 -0.00652 -0.01556 2.17534 A14 2.01152 0.00071 0.00817 0.00629 0.01408 2.02561 A15 2.07824 0.00001 0.00218 0.00167 0.00347 2.08171 A16 2.11909 0.00039 -0.00007 0.00458 0.00447 2.12357 A17 2.13396 -0.00016 -0.00086 -0.00257 -0.00346 2.13050 A18 2.03006 -0.00024 0.00113 -0.00209 -0.00100 2.02906 A19 1.95941 0.00339 0.02476 0.03688 0.06212 2.02153 A20 2.06844 0.00126 0.00398 0.02993 0.03423 2.10266 A21 2.14646 -0.00111 -0.00700 -0.00915 -0.01863 2.12783 A22 2.11237 -0.00028 0.00689 0.00220 0.00626 2.11864 A23 2.02413 0.00147 0.00013 0.00979 0.00759 2.03172 A24 4.02784 0.00466 0.02874 0.06681 0.09635 4.12419 A25 3.12216 -0.00429 0.05072 -0.18834 -0.13609 2.98607 D1 -0.92813 0.00051 -0.03450 -0.13231 -0.16737 -1.09550 D2 -3.00982 0.00009 -0.04965 -0.13771 -0.18751 3.08586 D3 1.27887 -0.00058 -0.06035 -0.14961 -0.21007 1.06879 D4 1.28613 -0.00212 -0.04995 -0.16770 -0.21831 1.06782 D5 -0.79556 -0.00254 -0.06510 -0.17311 -0.23844 -1.03401 D6 -2.79006 -0.00322 -0.07580 -0.18501 -0.26101 -3.05107 D7 -3.00982 -0.00112 -0.03316 -0.16459 -0.19740 3.07597 D8 1.19168 -0.00154 -0.04831 -0.17000 -0.21754 0.97413 D9 -0.80282 -0.00221 -0.05901 -0.18189 -0.24011 -1.04293 D10 -3.06364 -0.00193 -0.00518 -0.08405 -0.08735 3.13219 D11 1.00979 -0.00146 0.00396 -0.06759 -0.06402 0.94578 D12 -0.96493 -0.00141 0.00046 -0.06411 -0.06535 -1.03028 D13 0.03369 0.00138 -0.01493 0.04237 0.02538 0.05907 D14 -3.08350 0.00133 -0.03851 0.07943 0.03986 -3.04364 D15 -1.99664 0.00143 0.00912 0.02772 0.03563 -1.96101 D16 1.16936 0.00139 -0.01446 0.06478 0.05010 1.21946 D17 1.99982 -0.00152 -0.00756 -0.00748 -0.01310 1.98672 D18 -1.11737 -0.00156 -0.03114 0.02958 0.00138 -1.11599 D19 -0.79183 0.00059 0.00258 0.01493 0.01825 -0.77358 D20 2.42711 -0.00020 -0.01696 -0.00733 -0.02369 2.40342 D21 1.29565 -0.00009 0.01619 0.01190 0.02772 1.32337 D22 -1.76860 -0.00088 -0.00335 -0.01036 -0.01421 -1.78281 D23 -2.99380 0.00200 0.02551 0.03473 0.06008 -2.93372 D24 0.22514 0.00121 0.00598 0.01247 0.01815 0.24328 D25 -2.98869 -0.00404 -0.00904 -0.11724 -0.12618 -3.11488 D26 0.16577 -0.00371 -0.01860 -0.10870 -0.12721 0.03857 D27 0.07286 -0.00320 0.01152 -0.09404 -0.08261 -0.00975 D28 -3.05587 -0.00287 0.00196 -0.08549 -0.08363 -3.13949 D29 3.10032 0.00338 -0.00969 0.13303 0.12426 -3.05860 D30 -0.01758 -0.00073 0.00878 -0.01670 -0.01062 -0.02820 Item Value Threshold Converged? Maximum Force 0.012082 0.000450 NO RMS Force 0.002864 0.000300 NO Maximum Displacement 0.645720 0.001800 NO RMS Displacement 0.231133 0.001200 NO Predicted change in Energy=-6.828109D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.790908 1.485479 0.186882 2 6 0 0.576302 1.215860 0.833087 3 6 0 1.054165 2.317076 1.756840 4 1 0 1.305225 1.099521 0.033869 5 1 0 0.547914 0.272207 1.363646 6 6 0 0.986576 3.601877 1.485625 7 1 0 1.504823 1.997478 2.679129 8 1 0 1.362044 4.341521 2.165646 9 1 0 0.544705 3.970580 0.579598 10 6 0 -1.950264 1.600865 1.144698 11 6 0 -1.858586 1.302476 2.416489 12 1 0 -0.761460 2.381690 -0.426832 13 1 0 -1.013918 0.674953 -0.505261 14 1 0 -2.909804 1.798835 0.698033 15 1 0 -0.909478 1.174437 2.902710 16 1 0 -2.726465 1.272740 3.047886 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536079 0.000000 3 C 2.561371 1.514712 0.000000 4 H 2.136855 1.087939 2.124641 0.000000 5 H 2.156212 1.082950 2.142984 1.739619 0.000000 6 C 3.053740 2.507431 1.314854 2.910484 3.360656 7 H 3.426926 2.209288 1.075105 2.800637 2.371229 8 H 4.087504 3.487530 2.088131 3.880498 4.226740 9 H 2.848477 2.766540 2.092732 3.019800 3.780570 10 C 1.508255 2.574658 3.148694 3.476132 2.837986 11 C 2.478826 2.905743 3.154151 3.965825 2.821556 12 H 1.086603 2.176272 2.840616 2.475356 3.061077 13 H 1.088921 2.147686 3.477160 2.418541 2.468672 14 H 2.202087 3.537094 4.135541 4.323959 3.837897 15 H 2.736153 2.548058 2.544511 3.625020 2.303634 16 H 3.460778 3.977039 4.129237 5.036747 3.815664 6 7 8 9 10 6 C 0.000000 7 H 2.065704 0.000000 8 H 1.072603 2.403870 0.000000 9 H 1.073348 3.036938 1.822412 0.000000 10 C 3.570058 3.801237 4.418701 3.487086 0.000000 11 C 3.774745 3.444492 4.435220 4.033455 1.309539 12 H 2.863910 3.864020 3.882158 2.289879 2.119588 13 H 4.066017 4.270067 5.120807 3.803602 2.111025 14 H 4.364978 4.842843 5.183418 4.082173 1.076763 15 H 3.390519 2.560514 3.966547 3.915344 2.087027 16 H 4.653194 4.308715 5.187646 4.906255 2.081412 11 12 13 14 15 11 C 0.000000 12 H 3.233089 0.000000 13 H 3.105459 1.727089 0.000000 14 H 2.074734 2.494077 2.511058 0.000000 15 H 1.074063 3.544746 3.445963 3.041674 0.000000 16 H 1.073666 4.143028 3.989364 2.414995 1.825427 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 0.601480 -1.069914 0.345369 2 6 0 -0.481705 -0.869469 -0.725178 3 6 0 -1.404654 0.302488 -0.462441 4 1 0 -1.082388 -1.775679 -0.764872 5 1 0 -0.016829 -0.765407 -1.697722 6 6 0 -1.939141 0.585753 0.705004 7 1 0 -1.648838 0.911525 -1.314087 8 1 0 -2.606873 1.415462 0.832260 9 1 0 -1.725231 0.009134 1.584679 10 6 0 1.586069 0.063080 0.492825 11 6 0 1.653928 1.064526 -0.348242 12 1 0 0.156754 -1.267568 1.316892 13 1 0 1.166455 -1.968928 0.103865 14 1 0 2.342307 -0.067968 1.248039 15 1 0 0.875092 1.260960 -1.061292 16 1 0 2.443687 1.789684 -0.291782 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4750027 2.5265453 2.2448181 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 224.8656846448 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.21D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997921 -0.058182 0.027712 0.000094 Ang= -7.39 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=4723697. 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) = -231.682611290 A.U. after 13 cycles NFock= 13 Conv=0.50D-08 -V/T= 2.0015 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 -0.004969746 0.008370225 -0.009376463 2 6 0.002357500 -0.000034641 -0.003810064 3 6 0.002569877 0.001912794 -0.000248131 4 1 -0.000196478 -0.000996368 0.000659821 5 1 -0.001006651 0.000218001 0.000457033 6 6 0.000229748 0.000769265 0.000771425 7 1 0.000812346 0.000128480 0.000413673 8 1 0.000188434 0.000361892 0.000223871 9 1 0.000299242 0.000856081 0.000037787 10 6 0.002723553 -0.016622637 -0.004807874 11 6 -0.005027387 0.009437843 0.013552794 12 1 0.004299700 0.000114269 0.000407746 13 1 0.000206533 -0.000479033 0.000925115 14 1 0.000947246 0.000520654 0.000325115 15 1 -0.003948375 -0.006039445 -0.000786135 16 1 0.000514459 0.001482618 0.001254286 ------------------------------------------------------------------- Cartesian Forces: Max 0.016622637 RMS 0.004333974 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.016404872 RMS 0.004201210 Search for a local minimum. Step number 8 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -1.87D-03 DEPred=-6.83D-03 R= 2.74D-01 Trust test= 2.74D-01 RLast= 7.53D-01 DXMaxT set to 1.56D+00 ITU= 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00339 0.00442 0.00792 0.02076 0.02250 Eigenvalues --- 0.02366 0.02624 0.02685 0.03802 0.04129 Eigenvalues --- 0.04851 0.05637 0.06287 0.07834 0.10048 Eigenvalues --- 0.11215 0.13259 0.14723 0.15819 0.15953 Eigenvalues --- 0.15976 0.16064 0.16176 0.19793 0.21846 Eigenvalues --- 0.22053 0.27805 0.28601 0.37106 0.37175 Eigenvalues --- 0.37223 0.37230 0.37230 0.37230 0.37234 Eigenvalues --- 0.37319 0.37393 0.37989 0.43672 0.45847 Eigenvalues --- 0.53757 0.63038 RFO step: Lambda=-4.50314795D-03 EMin= 3.38773353D-03 Quartic linear search produced a step of -0.36843. Iteration 1 RMS(Cart)= 0.08071802 RMS(Int)= 0.00329860 Iteration 2 RMS(Cart)= 0.00478323 RMS(Int)= 0.00061340 Iteration 3 RMS(Cart)= 0.00001445 RMS(Int)= 0.00061334 Iteration 4 RMS(Cart)= 0.00000002 RMS(Int)= 0.00061334 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90277 0.00348 0.01267 -0.01169 0.00097 2.90374 R2 2.85019 0.00878 0.00713 0.00445 0.01137 2.86156 R3 2.05338 -0.00002 -0.00034 0.00068 0.00034 2.05373 R4 2.05776 -0.00027 -0.00014 0.00022 0.00008 2.05785 R5 2.86239 0.00495 0.00142 0.00995 0.01137 2.87376 R6 2.05591 -0.00051 -0.00011 -0.00152 -0.00163 2.05427 R7 2.04648 0.00006 -0.00029 0.00228 0.00199 2.04847 R8 2.48471 0.00169 0.00178 -0.00488 -0.00310 2.48161 R9 2.03165 0.00066 0.00140 0.00096 0.00236 2.03401 R10 2.02693 0.00046 0.00053 0.00129 0.00181 2.02874 R11 2.02833 0.00014 0.00073 0.00267 0.00341 2.03174 R12 2.47467 0.01202 0.00952 -0.01529 -0.00552 2.46915 R13 2.03479 -0.00088 0.00065 -0.00156 -0.00091 2.03388 R14 2.02969 -0.00312 -0.00387 -0.00193 -0.00581 2.02388 R15 2.02894 0.00028 0.00091 -0.00187 -0.00095 2.02798 A1 2.01578 0.00703 0.02588 -0.01232 0.01269 2.02847 A2 1.93719 -0.00726 -0.01316 -0.00567 -0.01931 1.91788 A3 1.89550 -0.00312 -0.00966 -0.00642 -0.01725 1.87825 A4 1.89274 0.00306 0.00678 0.01214 0.02000 1.91274 A5 1.87882 -0.00311 -0.01591 0.01821 0.00302 1.88184 A6 1.83430 0.00318 0.00372 -0.00471 -0.00030 1.83400 A7 1.99297 0.00606 0.02787 -0.02159 0.00633 1.99931 A8 1.88186 -0.00114 -0.00779 0.00158 -0.00650 1.87536 A9 1.91316 -0.00258 -0.00334 0.00164 -0.00142 1.91174 A10 1.89060 -0.00235 -0.01512 0.01371 -0.00154 1.88905 A11 1.92089 -0.00107 -0.00232 0.01092 0.00898 1.92987 A12 1.85906 0.00076 -0.00212 -0.00536 -0.00731 1.85174 A13 2.17534 0.00354 0.00573 0.01080 0.01661 2.19195 A14 2.02561 -0.00141 -0.00519 -0.00571 -0.01082 2.01478 A15 2.08171 -0.00214 -0.00128 -0.00485 -0.00605 2.07566 A16 2.12357 -0.00050 -0.00165 0.00165 0.00000 2.12356 A17 2.13050 0.00114 0.00128 0.00249 0.00376 2.13426 A18 2.02906 -0.00064 0.00037 -0.00419 -0.00383 2.02523 A19 2.02153 -0.00867 -0.02289 -0.02365 -0.04616 1.97537 A20 2.10266 -0.00774 -0.01261 0.00206 -0.01018 2.09248 A21 2.12783 0.00204 0.00686 0.00805 0.01291 2.14074 A22 2.11864 0.00118 -0.00231 -0.00062 -0.00495 2.11369 A23 2.03172 -0.00212 -0.00280 0.00133 -0.00348 2.02824 A24 4.12419 -0.01640 -0.03550 -0.02159 -0.05634 4.06785 A25 2.98607 0.01341 0.05014 0.13225 0.18208 3.16816 D1 -1.09550 -0.00293 0.06166 -0.17989 -0.11818 -1.21367 D2 3.08586 -0.00299 0.06908 -0.18465 -0.11561 2.97025 D3 1.06879 -0.00191 0.07740 -0.18003 -0.10270 0.96609 D4 1.06782 0.00068 0.08043 -0.17779 -0.09729 0.97054 D5 -1.03401 0.00062 0.08785 -0.18255 -0.09472 -1.12873 D6 -3.05107 0.00170 0.09617 -0.17792 -0.08181 -3.13288 D7 3.07597 -0.00130 0.07273 -0.19032 -0.11749 2.95847 D8 0.97413 -0.00136 0.08015 -0.19508 -0.11493 0.85921 D9 -1.04293 -0.00028 0.08846 -0.19045 -0.10202 -1.14495 D10 3.13219 0.00223 0.03218 0.00238 0.03451 -3.11649 D11 0.94578 0.00417 0.02359 0.00918 0.03410 0.97988 D12 -1.03028 0.00053 0.02408 -0.00038 0.02292 -1.00736 D13 0.05907 -0.00307 -0.00935 -0.04075 -0.05037 0.00870 D14 -3.04364 -0.00301 -0.01469 -0.05351 -0.06850 -3.11213 D15 -1.96101 -0.00228 -0.01313 -0.01522 -0.02947 -1.99049 D16 1.21946 -0.00222 -0.01846 -0.02798 -0.04760 1.17187 D17 1.98672 0.00049 0.00483 -0.03690 -0.03091 1.95581 D18 -1.11599 0.00055 -0.00051 -0.04966 -0.04903 -1.16502 D19 -0.77358 -0.00026 -0.00672 0.01347 0.00658 -0.76700 D20 2.40342 0.00000 0.00873 0.00589 0.01447 2.41789 D21 1.32337 0.00051 -0.01021 0.01133 0.00127 1.32464 D22 -1.78281 0.00077 0.00524 0.00375 0.00917 -1.77365 D23 -2.93372 -0.00050 -0.02214 0.01870 -0.00346 -2.93718 D24 0.24328 -0.00024 -0.00669 0.01112 0.00443 0.24772 D25 -3.11488 0.00017 0.04649 -0.06693 -0.02046 -3.13533 D26 0.03857 -0.00006 0.04687 -0.06142 -0.01457 0.02400 D27 -0.00975 -0.00008 0.03044 -0.05913 -0.02867 -0.03842 D28 -3.13949 -0.00031 0.03081 -0.05361 -0.02278 3.12091 D29 -3.05860 -0.00664 -0.04578 -0.05395 -0.09947 3.12511 D30 -0.02820 0.00540 0.00391 0.04319 0.04761 0.01941 Item Value Threshold Converged? Maximum Force 0.016405 0.000450 NO RMS Force 0.004201 0.000300 NO Maximum Displacement 0.280682 0.001800 NO RMS Displacement 0.080031 0.001200 NO Predicted change in Energy=-3.906174D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.796607 1.496747 0.205475 2 6 0 0.582935 1.226185 0.825782 3 6 0 1.098612 2.336163 1.728359 4 1 0 1.288128 1.096995 0.008627 5 1 0 0.562441 0.281636 1.357264 6 6 0 1.043180 3.621830 1.466607 7 1 0 1.579049 2.009579 2.634483 8 1 0 1.433083 4.353290 2.148868 9 1 0 0.593095 4.006254 0.569061 10 6 0 -1.973553 1.479782 1.158116 11 6 0 -1.932089 1.315600 2.453715 12 1 0 -0.779964 2.438623 -0.336460 13 1 0 -0.971453 0.736025 -0.553851 14 1 0 -2.916987 1.650305 0.669000 15 1 0 -1.020360 1.128696 2.983654 16 1 0 -2.828642 1.329887 3.043346 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.536593 0.000000 3 C 2.572090 1.520730 0.000000 4 H 2.131823 1.087075 2.128129 0.000000 5 H 2.156415 1.084004 2.155521 1.735008 0.000000 6 C 3.080787 2.522221 1.313213 2.925833 3.376383 7 H 3.436105 2.208472 1.076354 2.795097 2.377092 8 H 4.111950 3.500299 2.087463 3.899372 4.238280 9 H 2.891555 2.791916 2.094929 3.043180 3.807228 10 C 1.514270 2.590441 3.239870 3.479427 2.811846 11 C 2.525216 2.997249 3.279152 4.049203 2.914441 12 H 1.086785 2.162939 2.793389 2.489188 3.053416 13 H 1.088965 2.135361 3.471900 2.356350 2.492320 14 H 2.175879 3.529010 4.209237 4.292463 3.801761 15 H 2.811370 2.690068 2.742951 3.765754 2.422378 16 H 3.494355 4.070282 4.262053 5.119722 3.929523 6 7 8 9 10 6 C 0.000000 7 H 2.061660 0.000000 8 H 1.073563 2.397938 0.000000 9 H 1.075151 3.037234 1.822582 0.000000 10 C 3.712710 3.883468 4.565502 3.649346 0.000000 11 C 3.891697 3.583626 4.543663 4.143440 1.306618 12 H 2.823984 3.817790 3.839320 2.272163 2.139576 13 H 4.058186 4.276970 5.115769 3.795147 2.118539 14 H 4.495110 4.920015 5.330971 4.228612 1.076281 15 H 3.574261 2.766731 4.136938 4.088256 2.089121 16 H 4.767611 4.478492 5.301259 4.999331 2.075509 11 12 13 14 15 11 C 0.000000 12 H 3.220815 0.000000 13 H 3.210013 1.727069 0.000000 14 H 2.065734 2.489832 2.473131 0.000000 15 H 1.070990 3.577269 3.559567 3.037580 0.000000 16 H 1.073162 4.104810 4.091656 2.397497 1.820419 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 0.574495 -1.060233 0.355358 2 6 0 -0.504466 -0.859446 -0.720117 3 6 0 -1.444349 0.307879 -0.462066 4 1 0 -1.096610 -1.770137 -0.761833 5 1 0 -0.033982 -0.762079 -1.691831 6 6 0 -1.996028 0.604151 0.692231 7 1 0 -1.690890 0.902404 -1.324791 8 1 0 -2.657007 1.442916 0.802313 9 1 0 -1.802786 0.035353 1.583901 10 6 0 1.656742 -0.003260 0.422909 11 6 0 1.737201 1.084511 -0.296487 12 1 0 0.108322 -1.167371 1.331219 13 1 0 1.055747 -2.018270 0.164547 14 1 0 2.399220 -0.204649 1.175604 15 1 0 1.031702 1.321513 -1.066630 16 1 0 2.544711 1.778708 -0.163468 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5438272 2.4062511 2.1306476 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.9235486645 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.58D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999956 -0.003586 0.002618 0.008315 Ang= -1.08 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=4723579. 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) = -231.685235088 A.U. after 11 cycles NFock= 11 Conv=0.61D-08 -V/T= 2.0016 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 -0.002131002 -0.005187325 -0.004323043 2 6 0.002808578 0.001971302 -0.002121526 3 6 0.001986893 -0.005141740 0.002220200 4 1 0.000888135 -0.000359961 0.000340395 5 1 -0.000852298 0.001599768 0.001793338 6 6 -0.001857462 0.003507009 -0.001587623 7 1 -0.000694075 0.000479990 0.000503509 8 1 0.001007971 -0.000417247 -0.000627508 9 1 0.000092892 0.000255318 0.001232545 10 6 0.003152034 0.007125247 -0.013701635 11 6 -0.002062894 -0.006181110 0.009960063 12 1 -0.000821742 0.000511909 0.002705051 13 1 -0.000859424 -0.000158021 0.000356984 14 1 -0.001486375 -0.000157572 0.001620365 15 1 0.000811849 0.002225055 0.000875210 16 1 0.000016921 -0.000072619 0.000753674 ------------------------------------------------------------------- Cartesian Forces: Max 0.013701635 RMS 0.003362584 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.011913788 RMS 0.001897265 Search for a local minimum. Step number 9 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -2.62D-03 DEPred=-3.91D-03 R= 6.72D-01 TightC=F SS= 1.41D+00 RLast= 4.15D-01 DXNew= 2.6313D+00 1.2463D+00 Trust test= 6.72D-01 RLast= 4.15D-01 DXMaxT set to 1.56D+00 ITU= 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00380 0.00453 0.00804 0.02073 0.02252 Eigenvalues --- 0.02371 0.02678 0.02723 0.03742 0.04179 Eigenvalues --- 0.04740 0.05656 0.06652 0.09550 0.10076 Eigenvalues --- 0.11734 0.13439 0.15413 0.15862 0.15969 Eigenvalues --- 0.15994 0.16036 0.16521 0.19316 0.20934 Eigenvalues --- 0.21985 0.27540 0.27975 0.37111 0.37150 Eigenvalues --- 0.37222 0.37230 0.37230 0.37231 0.37240 Eigenvalues --- 0.37329 0.37421 0.37818 0.43423 0.45886 Eigenvalues --- 0.53729 0.59774 RFO step: Lambda=-1.04400098D-03 EMin= 3.79610608D-03 Quartic linear search produced a step of -0.19721. Iteration 1 RMS(Cart)= 0.02139196 RMS(Int)= 0.00044555 Iteration 2 RMS(Cart)= 0.00046219 RMS(Int)= 0.00016824 Iteration 3 RMS(Cart)= 0.00000024 RMS(Int)= 0.00016824 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90374 0.00341 -0.00019 0.01563 0.01544 2.91918 R2 2.86156 -0.00064 -0.00224 0.00044 -0.00175 2.85981 R3 2.05373 -0.00092 -0.00007 -0.00266 -0.00273 2.05100 R4 2.05785 0.00000 -0.00002 -0.00102 -0.00104 2.05681 R5 2.87376 0.00025 -0.00224 0.00054 -0.00170 2.87206 R6 2.05427 0.00036 0.00032 0.00009 0.00041 2.05469 R7 2.04847 -0.00050 -0.00039 -0.00116 -0.00156 2.04691 R8 2.48161 0.00350 0.00061 0.00827 0.00888 2.49050 R9 2.03401 -0.00003 -0.00047 0.00034 -0.00013 2.03389 R10 2.02874 -0.00032 -0.00036 -0.00024 -0.00059 2.02815 R11 2.03174 -0.00098 -0.00067 -0.00209 -0.00276 2.02898 R12 2.46915 0.01191 0.00109 0.02673 0.02776 2.49691 R13 2.03388 0.00054 0.00018 0.00153 0.00171 2.03559 R14 2.02388 0.00074 0.00115 0.00003 0.00117 2.02505 R15 2.02798 0.00040 0.00019 0.00070 0.00089 2.02887 A1 2.02847 -0.00055 -0.00250 -0.00644 -0.00885 2.01962 A2 1.91788 0.00038 0.00381 -0.01343 -0.00974 1.90814 A3 1.87825 0.00128 0.00340 0.00849 0.01234 1.89060 A4 1.91274 -0.00128 -0.00395 -0.00609 -0.01042 1.90233 A5 1.88184 -0.00021 -0.00060 -0.00035 -0.00125 1.88059 A6 1.83400 0.00053 0.00006 0.02159 0.02153 1.85553 A7 1.99931 0.00274 -0.00125 0.01968 0.01831 2.01761 A8 1.87536 0.00035 0.00128 0.01034 0.01146 1.88682 A9 1.91174 -0.00101 0.00028 -0.01437 -0.01399 1.89775 A10 1.88905 -0.00094 0.00030 0.00146 0.00146 1.89051 A11 1.92987 -0.00196 -0.00177 -0.02249 -0.02421 1.90567 A12 1.85174 0.00077 0.00144 0.00585 0.00735 1.85909 A13 2.19195 -0.00012 -0.00328 0.00365 0.00037 2.19232 A14 2.01478 0.00051 0.00213 0.00084 0.00297 2.01776 A15 2.07566 -0.00038 0.00119 -0.00431 -0.00312 2.07254 A16 2.12356 -0.00067 0.00000 -0.00456 -0.00462 2.11895 A17 2.13426 0.00097 -0.00074 0.00627 0.00547 2.13973 A18 2.02523 -0.00029 0.00076 -0.00143 -0.00073 2.02450 A19 1.97537 0.00201 0.00910 0.00348 0.01249 1.98786 A20 2.09248 -0.00228 0.00201 -0.02622 -0.02431 2.06818 A21 2.14074 -0.00008 -0.00255 0.00232 -0.00019 2.14055 A22 2.11369 0.00076 0.00098 0.00387 0.00489 2.11858 A23 2.02824 -0.00056 0.00069 -0.00520 -0.00448 2.02376 A24 4.06785 -0.00027 0.01111 -0.02274 -0.01182 4.05603 A25 3.16816 -0.00478 -0.03591 0.00643 -0.02968 3.13848 D1 -1.21367 0.00123 0.02330 0.00980 0.03313 -1.18054 D2 2.97025 0.00045 0.02280 -0.01183 0.01084 2.98108 D3 0.96609 -0.00012 0.02025 -0.01693 0.00329 0.96938 D4 0.97054 -0.00062 0.01919 -0.01512 0.00421 0.97475 D5 -1.12873 -0.00140 0.01868 -0.03675 -0.01809 -1.14681 D6 -3.13288 -0.00198 0.01613 -0.04184 -0.02563 3.12467 D7 2.95847 0.00089 0.02317 0.00805 0.03128 2.98975 D8 0.85921 0.00010 0.02266 -0.01357 0.00898 0.86819 D9 -1.14495 -0.00047 0.02012 -0.01867 0.00144 -1.14351 D10 -3.11649 -0.00182 -0.00681 0.00107 -0.00562 -3.12211 D11 0.97988 -0.00081 -0.00673 0.02965 0.02287 1.00275 D12 -1.00736 -0.00068 -0.00452 0.00752 0.00353 -1.00383 D13 0.00870 0.00056 0.00993 0.02638 0.03645 0.04515 D14 -3.11213 0.00027 0.01351 -0.01338 0.00025 -3.11189 D15 -1.99049 0.00082 0.00581 0.04870 0.05461 -1.93587 D16 1.17187 0.00053 0.00939 0.00893 0.01841 1.19027 D17 1.95581 0.00046 0.00610 0.03788 0.04348 1.99929 D18 -1.16502 0.00017 0.00967 -0.00189 0.00727 -1.15776 D19 -0.76700 -0.00069 -0.00130 -0.00640 -0.00772 -0.77473 D20 2.41789 -0.00077 -0.00285 -0.01119 -0.01408 2.40381 D21 1.32464 0.00084 -0.00025 0.02044 0.02020 1.34485 D22 -1.77365 0.00075 -0.00181 0.01565 0.01385 -1.75980 D23 -2.93718 0.00015 0.00068 0.01599 0.01670 -2.92048 D24 0.24772 0.00006 -0.00087 0.01120 0.01034 0.25806 D25 -3.13533 0.00099 0.00403 0.03668 0.04072 -3.09461 D26 0.02400 0.00038 0.00287 0.01703 0.01991 0.04391 D27 -0.03842 0.00110 0.00565 0.04175 0.04740 0.00898 D28 3.12091 0.00049 0.00449 0.02210 0.02659 -3.13568 D29 3.12511 0.00255 0.01962 0.02941 0.04924 -3.10883 D30 0.01941 -0.00171 -0.00939 -0.00507 -0.01393 0.00548 Item Value Threshold Converged? Maximum Force 0.011914 0.000450 NO RMS Force 0.001897 0.000300 NO Maximum Displacement 0.089231 0.001800 NO RMS Displacement 0.021248 0.001200 NO Predicted change in Energy=-6.880229D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.802262 1.483526 0.183392 2 6 0 0.586285 1.234106 0.812697 3 6 0 1.099634 2.333603 1.727825 4 1 0 1.303114 1.097994 0.006572 5 1 0 0.557387 0.299888 1.360129 6 6 0 1.045312 3.626701 1.479143 7 1 0 1.572636 2.000430 2.635381 8 1 0 1.467903 4.344603 2.155824 9 1 0 0.583826 4.027048 0.596214 10 6 0 -1.969633 1.481398 1.146436 11 6 0 -1.934313 1.308497 2.455905 12 1 0 -0.789099 2.426566 -0.353697 13 1 0 -0.984567 0.710402 -0.560716 14 1 0 -2.924978 1.639036 0.674420 15 1 0 -1.018886 1.175914 2.996983 16 1 0 -2.831490 1.317881 3.045538 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.544764 0.000000 3 C 2.593283 1.519830 0.000000 4 H 2.147675 1.087294 2.128579 0.000000 5 H 2.152755 1.083180 2.136639 1.739310 0.000000 6 C 3.112186 2.525741 1.317914 2.937565 3.364509 7 H 3.452474 2.209597 1.076286 2.792430 2.355597 8 H 4.150891 3.500919 2.088762 3.897039 4.221598 9 H 2.925948 2.801320 2.101037 3.073176 3.804732 10 C 1.513344 2.589450 3.238003 3.486712 2.797760 11 C 2.544894 3.009830 3.284170 4.065031 2.902858 12 H 1.085340 2.161970 2.812239 2.504446 3.045157 13 H 1.088417 2.151302 3.495153 2.388624 2.497156 14 H 2.184310 3.537238 4.217770 4.314569 3.793465 15 H 2.838634 2.711284 2.727476 3.786860 2.435436 16 H 3.512417 4.083354 4.268699 5.136011 3.919362 6 7 8 9 10 6 C 0.000000 7 H 2.063908 0.000000 8 H 1.073249 2.395015 0.000000 9 H 1.073690 3.040251 1.820663 0.000000 10 C 3.715227 3.877372 4.586225 3.647360 0.000000 11 C 3.899526 3.579060 4.569799 4.146081 1.321306 12 H 2.857392 3.833271 3.882089 2.312747 2.130118 13 H 4.097100 4.291677 5.157675 3.846880 2.116402 14 H 4.512382 4.919807 5.367686 4.245047 1.077187 15 H 3.545576 2.743458 4.114882 4.057257 2.102799 16 H 4.776383 4.475536 5.332674 5.000315 2.091918 11 12 13 14 15 11 C 0.000000 12 H 3.233490 0.000000 13 H 3.218654 1.739621 0.000000 14 H 2.065032 2.497841 2.480548 0.000000 15 H 1.071611 3.583851 3.588189 3.040060 0.000000 16 H 1.073630 4.117686 4.096977 2.394593 1.818803 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 0.592436 -1.079232 0.348397 2 6 0 -0.506794 -0.863584 -0.715317 3 6 0 -1.446795 0.303308 -0.461068 4 1 0 -1.099790 -1.772806 -0.777586 5 1 0 -0.035183 -0.736668 -1.682145 6 6 0 -2.002962 0.602747 0.695613 7 1 0 -1.688738 0.901933 -1.322175 8 1 0 -2.692166 1.420044 0.789883 9 1 0 -1.801658 0.050862 1.594339 10 6 0 1.652681 -0.002077 0.424737 11 6 0 1.734819 1.101095 -0.297838 12 1 0 0.130954 -1.190488 1.324419 13 1 0 1.092487 -2.022652 0.137305 14 1 0 2.414431 -0.191121 1.162526 15 1 0 0.998628 1.369458 -1.028835 16 1 0 2.540720 1.797889 -0.164865 --------------------------------------------------------------------- Rotational constants (GHZ): 5.4884048 2.4006528 2.1144608 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.2879506167 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.92D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999994 -0.002390 -0.000667 -0.002437 Ang= -0.40 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=4723579. 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) = -231.685612344 A.U. after 11 cycles NFock= 11 Conv=0.31D-08 -V/T= 2.0020 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 0.002061007 0.000442346 0.002194287 2 6 -0.000909197 -0.001883241 0.000115392 3 6 -0.000905786 0.003917393 -0.001080515 4 1 -0.000204050 -0.000238447 0.000250366 5 1 -0.000225838 -0.000519624 0.000156578 6 6 0.000596914 -0.002662970 0.000249440 7 1 0.000611852 -0.000093162 -0.000575926 8 1 -0.000717173 0.000074306 0.000463052 9 1 0.000180158 -0.000128273 -0.000204224 10 6 -0.001353871 0.000003863 0.007058429 11 6 0.001166536 0.001623664 -0.007311367 12 1 -0.000951215 0.000244894 -0.000244746 13 1 0.000566946 0.000709444 0.000067766 14 1 -0.000093867 -0.000613877 -0.000139033 15 1 0.000382733 -0.000783149 -0.000242053 16 1 -0.000205151 -0.000093168 -0.000757444 ------------------------------------------------------------------- Cartesian Forces: Max 0.007311367 RMS 0.001787366 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.008281913 RMS 0.001206489 Search for a local minimum. Step number 10 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 10 DE= -3.77D-04 DEPred=-6.88D-04 R= 5.48D-01 TightC=F SS= 1.41D+00 RLast= 1.57D-01 DXNew= 2.6313D+00 4.6980D-01 Trust test= 5.48D-01 RLast= 1.57D-01 DXMaxT set to 1.56D+00 ITU= 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00352 0.00457 0.00876 0.02057 0.02248 Eigenvalues --- 0.02365 0.02678 0.02873 0.03917 0.04389 Eigenvalues --- 0.04865 0.05609 0.06500 0.09458 0.10238 Eigenvalues --- 0.11731 0.13479 0.15285 0.15864 0.15950 Eigenvalues --- 0.15991 0.16122 0.16534 0.19591 0.21884 Eigenvalues --- 0.23309 0.27726 0.27922 0.37090 0.37178 Eigenvalues --- 0.37222 0.37229 0.37230 0.37235 0.37256 Eigenvalues --- 0.37367 0.37436 0.38091 0.43385 0.45981 Eigenvalues --- 0.53710 0.72315 RFO step: Lambda=-2.66580406D-04 EMin= 3.52367848D-03 Quartic linear search produced a step of -0.30963. Iteration 1 RMS(Cart)= 0.05648715 RMS(Int)= 0.00080416 Iteration 2 RMS(Cart)= 0.00143275 RMS(Int)= 0.00003620 Iteration 3 RMS(Cart)= 0.00000089 RMS(Int)= 0.00003620 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91918 -0.00142 -0.00478 0.00073 -0.00405 2.91513 R2 2.85981 -0.00082 0.00054 -0.00194 -0.00140 2.85841 R3 2.05100 0.00032 0.00085 -0.00061 0.00024 2.05123 R4 2.05681 -0.00065 0.00032 -0.00125 -0.00093 2.05588 R5 2.87206 0.00003 0.00053 0.00004 0.00057 2.87263 R6 2.05469 -0.00029 -0.00013 -0.00052 -0.00065 2.05404 R7 2.04691 0.00053 0.00048 0.00024 0.00072 2.04763 R8 2.49050 -0.00276 -0.00275 -0.00091 -0.00366 2.48684 R9 2.03389 -0.00019 0.00004 -0.00009 -0.00005 2.03384 R10 2.02815 0.00006 0.00018 -0.00015 0.00003 2.02818 R11 2.02898 0.00004 0.00085 -0.00041 0.00045 2.02943 R12 2.49691 -0.00828 -0.00859 -0.00154 -0.01014 2.48677 R13 2.03559 0.00005 -0.00053 0.00020 -0.00033 2.03526 R14 2.02505 0.00030 -0.00036 0.00074 0.00037 2.02543 R15 2.02887 -0.00025 -0.00027 -0.00010 -0.00037 2.02849 A1 2.01962 -0.00021 0.00274 -0.00786 -0.00509 2.01453 A2 1.90814 0.00067 0.00301 0.00292 0.00600 1.91415 A3 1.89060 -0.00012 -0.00382 0.00596 0.00211 1.89270 A4 1.90233 -0.00024 0.00323 -0.00450 -0.00121 1.90111 A5 1.88059 0.00015 0.00039 0.00194 0.00233 1.88292 A6 1.85553 -0.00027 -0.00667 0.00244 -0.00423 1.85130 A7 2.01761 -0.00246 -0.00567 -0.00502 -0.01065 2.00697 A8 1.88682 0.00057 -0.00355 0.00550 0.00199 1.88881 A9 1.89775 0.00063 0.00433 -0.00036 0.00396 1.90171 A10 1.89051 0.00051 -0.00045 0.00181 0.00144 1.89195 A11 1.90567 0.00122 0.00750 -0.00304 0.00445 1.91012 A12 1.85909 -0.00035 -0.00228 0.00172 -0.00058 1.85852 A13 2.19232 -0.00011 -0.00011 0.00064 0.00053 2.19284 A14 2.01776 -0.00007 -0.00092 0.00012 -0.00080 2.01696 A15 2.07254 0.00018 0.00097 -0.00077 0.00020 2.07274 A16 2.11895 0.00007 0.00143 -0.00143 0.00000 2.11895 A17 2.13973 -0.00018 -0.00169 0.00202 0.00033 2.14006 A18 2.02450 0.00011 0.00023 -0.00058 -0.00035 2.02416 A19 1.98786 0.00105 -0.00387 0.01127 0.00740 1.99526 A20 2.06818 0.00113 0.00753 -0.00066 0.00687 2.07505 A21 2.14055 0.00001 0.00006 0.00060 0.00073 2.14128 A22 2.11858 -0.00074 -0.00151 -0.00126 -0.00271 2.11587 A23 2.02376 0.00073 0.00139 0.00082 0.00227 2.02604 A24 4.05603 0.00218 0.00366 0.01061 0.01427 4.07031 A25 3.13848 -0.00043 0.00919 -0.01867 -0.00944 3.12904 D1 -1.18054 -0.00063 -0.01026 -0.05994 -0.07019 -1.25074 D2 2.98108 -0.00006 -0.00336 -0.06308 -0.06639 2.91470 D3 0.96938 -0.00028 -0.00102 -0.06784 -0.06884 0.90054 D4 0.97475 -0.00055 -0.00130 -0.06939 -0.07073 0.90401 D5 -1.14681 0.00001 0.00560 -0.07253 -0.06692 -1.21374 D6 3.12467 -0.00020 0.00794 -0.07729 -0.06938 3.05529 D7 2.98975 -0.00059 -0.00968 -0.06167 -0.07138 2.91836 D8 0.86819 -0.00002 -0.00278 -0.06482 -0.06758 0.80061 D9 -1.14351 -0.00024 -0.00045 -0.06957 -0.07003 -1.21354 D10 -3.12211 0.00031 0.00174 -0.00750 -0.00583 -3.12793 D11 1.00275 -0.00023 -0.00708 -0.00197 -0.00910 0.99365 D12 -1.00383 0.00013 -0.00109 -0.00356 -0.00473 -1.00856 D13 0.04515 -0.00005 -0.01129 -0.01953 -0.03078 0.01437 D14 -3.11189 0.00042 -0.00008 -0.00125 -0.00131 -3.11320 D15 -1.93587 -0.00059 -0.01691 -0.01638 -0.03325 -1.96912 D16 1.19027 -0.00012 -0.00570 0.00190 -0.00378 1.18649 D17 1.99929 -0.00046 -0.01346 -0.02184 -0.03524 1.96404 D18 -1.15776 0.00001 -0.00225 -0.00356 -0.00577 -1.16353 D19 -0.77473 0.00035 0.00239 0.00288 0.00528 -0.76945 D20 2.40381 0.00035 0.00436 0.00325 0.00762 2.41143 D21 1.34485 -0.00020 -0.00626 0.00800 0.00174 1.34659 D22 -1.75980 -0.00019 -0.00429 0.00837 0.00408 -1.75572 D23 -2.92048 0.00032 -0.00517 0.00941 0.00424 -2.91624 D24 0.25806 0.00033 -0.00320 0.00978 0.00658 0.26464 D25 -3.09461 -0.00073 -0.01261 0.00376 -0.00885 -3.10346 D26 0.04391 -0.00022 -0.00617 0.00604 -0.00013 0.04378 D27 0.00898 -0.00075 -0.01468 0.00340 -0.01128 -0.00230 D28 -3.13568 -0.00023 -0.00823 0.00568 -0.00255 -3.13823 D29 -3.10883 -0.00038 -0.01525 -0.01458 -0.02994 -3.13877 D30 0.00548 -0.00018 0.00431 -0.00724 -0.00304 0.00244 Item Value Threshold Converged? Maximum Force 0.008282 0.000450 NO RMS Force 0.001206 0.000300 NO Maximum Displacement 0.206529 0.001800 NO RMS Displacement 0.056383 0.001200 NO Predicted change in Energy=-2.289429D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.803343 1.512699 0.202352 2 6 0 0.571581 1.238228 0.845723 3 6 0 1.103744 2.357602 1.725837 4 1 0 1.289198 1.056984 0.049710 5 1 0 0.514033 0.322546 1.422195 6 6 0 1.078814 3.640502 1.433705 7 1 0 1.566608 2.044914 2.645792 8 1 0 1.506228 4.372444 2.092093 9 1 0 0.630829 4.020904 0.534860 10 6 0 -1.981447 1.483686 1.150613 11 6 0 -1.945297 1.251263 2.445362 12 1 0 -0.784059 2.471608 -0.305938 13 1 0 -0.977349 0.766090 -0.569579 14 1 0 -2.933577 1.664341 0.680749 15 1 0 -1.031975 1.066624 2.975010 16 1 0 -2.843116 1.237159 3.033562 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542619 0.000000 3 C 2.582993 1.520131 0.000000 4 H 2.147022 1.086950 2.129649 0.000000 5 H 2.154056 1.083561 2.140423 1.738964 0.000000 6 C 3.096173 2.524664 1.315977 2.938413 3.365701 7 H 3.445333 2.209315 1.076259 2.791524 2.360436 8 H 4.133205 3.500045 2.087037 3.900091 4.223138 9 H 2.908351 2.800613 2.099678 3.074678 3.805110 10 C 1.512604 2.582859 3.257763 3.477238 2.765759 11 C 2.530515 2.982229 3.322402 4.029746 2.820938 12 H 1.085467 2.164557 2.775772 2.534964 3.047943 13 H 1.087925 2.150622 3.483216 2.367567 2.527472 14 H 2.188551 3.534815 4.227621 4.312647 3.773085 15 H 2.817603 2.671086 2.790762 3.734343 2.314093 16 H 3.500336 4.055465 4.306187 5.100182 3.834510 6 7 8 9 10 6 C 0.000000 7 H 2.062280 0.000000 8 H 1.073265 2.393246 0.000000 9 H 1.073927 3.039121 1.820681 0.000000 10 C 3.754623 3.890917 4.625493 3.693321 0.000000 11 C 3.984616 3.606041 4.666862 4.237613 1.315942 12 H 2.804098 3.797422 3.822191 2.260347 2.128678 13 H 4.062413 4.294848 5.124300 3.794712 2.117125 14 H 4.535574 4.925231 5.388653 4.275473 1.077014 15 H 3.668228 2.796081 4.260336 4.176963 2.098538 16 H 4.870024 4.499834 5.443636 5.105002 2.085365 11 12 13 14 15 11 C 0.000000 12 H 3.226046 0.000000 13 H 3.203465 1.736566 0.000000 14 H 2.064265 2.499132 2.489378 0.000000 15 H 1.071809 3.577717 3.557726 3.039241 0.000000 16 H 1.073432 4.112888 4.084803 2.392989 1.820094 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 0.567942 -1.072742 0.316248 2 6 0 -0.488084 -0.787758 -0.771532 3 6 0 -1.451331 0.343633 -0.450737 4 1 0 -1.065221 -1.694940 -0.930888 5 1 0 0.017534 -0.576799 -1.706386 6 6 0 -2.046774 0.538865 0.706469 7 1 0 -1.675485 1.008237 -1.267064 8 1 0 -2.743360 1.342928 0.848415 9 1 0 -1.866892 -0.084257 1.562437 10 6 0 1.655783 -0.030828 0.454049 11 6 0 1.783982 1.072596 -0.251447 12 1 0 0.078240 -1.199580 1.276635 13 1 0 1.043921 -2.025148 0.092760 14 1 0 2.390582 -0.253965 1.209191 15 1 0 1.087555 1.355256 -1.015559 16 1 0 2.604014 1.745676 -0.087836 --------------------------------------------------------------------- Rotational constants (GHZ): 5.6524555 2.3391815 2.1055848 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.3421627282 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999637 -0.025863 0.006742 0.003334 Ang= -3.09 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=4723426. 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) = -231.685776148 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 0.000448844 -0.000261583 -0.000267556 2 6 -0.000223194 -0.000479062 -0.000469447 3 6 -0.000118863 0.000359534 0.000115851 4 1 0.000060880 0.000004777 0.000179939 5 1 0.000006324 -0.000050138 -0.000291708 6 6 -0.000314914 -0.000041530 0.000065932 7 1 0.000357171 0.000022639 -0.000324401 8 1 -0.000305376 0.000062231 0.000191079 9 1 0.000447489 -0.000065787 -0.000008192 10 6 0.000225754 0.000063847 0.001098722 11 6 -0.000707530 -0.000615428 -0.000619772 12 1 -0.000209737 -0.000048354 0.000054346 13 1 0.000093691 0.000088261 0.000045237 14 1 0.000157394 0.000248737 -0.000036055 15 1 0.000069649 0.000533484 0.000221999 16 1 0.000012417 0.000178372 0.000044025 ------------------------------------------------------------------- Cartesian Forces: Max 0.001098722 RMS 0.000317961 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001072180 RMS 0.000278006 Search for a local minimum. Step number 11 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 8 9 10 11 DE= -1.64D-04 DEPred=-2.29D-04 R= 7.15D-01 TightC=F SS= 1.41D+00 RLast= 2.20D-01 DXNew= 2.6313D+00 6.6065D-01 Trust test= 7.15D-01 RLast= 2.20D-01 DXMaxT set to 1.56D+00 ITU= 1 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00413 0.00494 0.01080 0.02030 0.02285 Eigenvalues --- 0.02378 0.02705 0.02859 0.03970 0.04441 Eigenvalues --- 0.04911 0.05603 0.06361 0.09415 0.10157 Eigenvalues --- 0.11666 0.13395 0.15375 0.15865 0.15936 Eigenvalues --- 0.15990 0.16129 0.16770 0.19618 0.21920 Eigenvalues --- 0.23178 0.27792 0.28184 0.37043 0.37175 Eigenvalues --- 0.37221 0.37230 0.37232 0.37239 0.37255 Eigenvalues --- 0.37335 0.37441 0.38083 0.43429 0.46151 Eigenvalues --- 0.53705 0.71754 RFO step: Lambda=-5.53861702D-05 EMin= 4.13201972D-03 Quartic linear search produced a step of -0.21797. Iteration 1 RMS(Cart)= 0.01905013 RMS(Int)= 0.00009860 Iteration 2 RMS(Cart)= 0.00016768 RMS(Int)= 0.00000991 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000991 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91513 -0.00027 0.00088 -0.00168 -0.00080 2.91433 R2 2.85841 0.00058 0.00030 0.00091 0.00122 2.85962 R3 2.05123 -0.00007 -0.00005 0.00004 -0.00001 2.05123 R4 2.05588 -0.00011 0.00020 -0.00052 -0.00032 2.05556 R5 2.87263 0.00029 -0.00012 0.00131 0.00119 2.87382 R6 2.05404 -0.00009 0.00014 -0.00018 -0.00004 2.05400 R7 2.04763 -0.00011 -0.00016 0.00015 0.00000 2.04763 R8 2.48684 -0.00010 0.00080 -0.00127 -0.00047 2.48636 R9 2.03384 -0.00013 0.00001 -0.00036 -0.00035 2.03348 R10 2.02818 0.00004 -0.00001 0.00007 0.00006 2.02824 R11 2.02943 -0.00020 -0.00010 -0.00044 -0.00054 2.02889 R12 2.48677 -0.00033 0.00221 -0.00316 -0.00095 2.48582 R13 2.03526 -0.00008 0.00007 0.00008 0.00016 2.03542 R14 2.02543 0.00008 -0.00008 0.00067 0.00058 2.02601 R15 2.02849 0.00001 0.00008 -0.00013 -0.00005 2.02845 A1 2.01453 0.00054 0.00111 0.00262 0.00373 2.01826 A2 1.91415 -0.00015 -0.00131 0.00193 0.00064 1.91479 A3 1.89270 -0.00047 -0.00046 -0.00040 -0.00086 1.89184 A4 1.90111 -0.00041 0.00026 -0.00496 -0.00470 1.89641 A5 1.88292 0.00026 -0.00051 0.00137 0.00086 1.88378 A6 1.85130 0.00021 0.00092 -0.00081 0.00011 1.85141 A7 2.00697 -0.00055 0.00232 -0.00544 -0.00312 2.00385 A8 1.88881 0.00021 -0.00043 0.00194 0.00151 1.89032 A9 1.90171 0.00013 -0.00086 0.00090 0.00003 1.90174 A10 1.89195 0.00019 -0.00031 0.00158 0.00127 1.89323 A11 1.91012 0.00020 -0.00097 0.00167 0.00070 1.91082 A12 1.85852 -0.00015 0.00013 -0.00032 -0.00019 1.85833 A13 2.19284 0.00026 -0.00011 0.00089 0.00077 2.19362 A14 2.01696 -0.00011 0.00017 -0.00033 -0.00016 2.01680 A15 2.07274 -0.00015 -0.00004 -0.00050 -0.00054 2.07220 A16 2.11895 -0.00002 0.00000 -0.00014 -0.00014 2.11881 A17 2.14006 0.00006 -0.00007 0.00051 0.00044 2.14050 A18 2.02416 -0.00003 0.00008 -0.00038 -0.00031 2.02385 A19 1.99526 -0.00067 -0.00161 -0.00354 -0.00516 1.99010 A20 2.07505 -0.00040 -0.00150 0.00013 -0.00137 2.07368 A21 2.14128 0.00013 -0.00016 0.00061 0.00041 2.14169 A22 2.11587 -0.00006 0.00059 -0.00080 -0.00025 2.11562 A23 2.02604 -0.00008 -0.00050 0.00018 -0.00035 2.02568 A24 4.07031 -0.00107 -0.00311 -0.00341 -0.00652 4.06378 A25 3.12904 0.00009 0.00206 0.00208 0.00415 3.13319 D1 -1.25074 0.00037 0.01530 0.00393 0.01923 -1.23150 D2 2.91470 0.00034 0.01447 0.00408 0.01855 2.93325 D3 0.90054 0.00033 0.01501 0.00294 0.01795 0.91849 D4 0.90401 0.00011 0.01542 0.00083 0.01624 0.92026 D5 -1.21374 0.00008 0.01459 0.00097 0.01556 -1.19818 D6 3.05529 0.00008 0.01512 -0.00017 0.01496 3.07025 D7 2.91836 0.00002 0.01556 0.00068 0.01624 2.93460 D8 0.80061 -0.00001 0.01473 0.00083 0.01556 0.81617 D9 -1.21354 -0.00002 0.01526 -0.00031 0.01495 -1.19859 D10 -3.12793 -0.00001 0.00127 -0.00076 0.00050 -3.12743 D11 0.99365 0.00012 0.00198 -0.00127 0.00071 0.99435 D12 -1.00856 -0.00006 0.00103 0.00151 0.00254 -1.00602 D13 0.01437 0.00031 0.00671 0.00722 0.01392 0.02829 D14 -3.11320 0.00001 0.00029 -0.01293 -0.01266 -3.12585 D15 -1.96912 -0.00006 0.00725 0.00346 0.01072 -1.95840 D16 1.18649 -0.00037 0.00082 -0.01670 -0.01586 1.17064 D17 1.96404 0.00045 0.00768 0.01000 0.01768 1.98172 D18 -1.16353 0.00014 0.00126 -0.01016 -0.00890 -1.17243 D19 -0.76945 0.00007 -0.00115 0.00558 0.00443 -0.76502 D20 2.41143 0.00003 -0.00166 0.00359 0.00193 2.41336 D21 1.34659 0.00012 -0.00038 0.00562 0.00524 1.35183 D22 -1.75572 0.00008 -0.00089 0.00363 0.00274 -1.75298 D23 -2.91624 0.00015 -0.00092 0.00702 0.00609 -2.91015 D24 0.26464 0.00011 -0.00143 0.00503 0.00359 0.26823 D25 -3.10346 -0.00034 0.00193 -0.01512 -0.01319 -3.11665 D26 0.04378 -0.00037 0.00003 -0.01293 -0.01291 0.03088 D27 -0.00230 -0.00029 0.00246 -0.01306 -0.01061 -0.01290 D28 -3.13823 -0.00032 0.00056 -0.01088 -0.01032 3.13463 D29 -3.13877 0.00038 0.00653 0.00929 0.01582 -3.12295 D30 0.00244 0.00006 0.00066 -0.00602 -0.00539 -0.00295 Item Value Threshold Converged? Maximum Force 0.001072 0.000450 NO RMS Force 0.000278 0.000300 YES Maximum Displacement 0.060599 0.001800 NO RMS Displacement 0.019078 0.001200 NO Predicted change in Energy=-4.249556D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799604 1.504314 0.199012 2 6 0 0.579242 1.232203 0.833925 3 6 0 1.103889 2.348745 1.723192 4 1 0 1.295898 1.063128 0.034405 5 1 0 0.529624 0.310847 1.402029 6 6 0 1.062861 3.634258 1.445867 7 1 0 1.573554 2.031707 2.637978 8 1 0 1.475350 4.364285 2.115851 9 1 0 0.615803 4.019190 0.548831 10 6 0 -1.974756 1.484455 1.152188 11 6 0 -1.942287 1.267308 2.449172 12 1 0 -0.784273 2.461090 -0.313406 13 1 0 -0.978132 0.754395 -0.568429 14 1 0 -2.925845 1.663774 0.679524 15 1 0 -1.029515 1.098692 2.985693 16 1 0 -2.840942 1.269202 3.036215 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542198 0.000000 3 C 2.580596 1.520761 0.000000 4 H 2.147759 1.086929 2.131122 0.000000 5 H 2.153709 1.083560 2.141484 1.738821 0.000000 6 C 3.091939 2.525515 1.315726 2.942319 3.366203 7 H 3.443629 2.209631 1.076073 2.791743 2.361931 8 H 4.126636 3.500897 2.086760 3.906695 4.223067 9 H 2.906949 2.801769 2.099461 3.076600 3.806203 10 C 1.513248 2.586083 3.248245 3.481973 2.776994 11 C 2.534781 2.994722 3.312966 4.044581 2.849854 12 H 1.085462 2.164649 2.779480 2.530292 3.048374 13 H 1.087757 2.149491 3.482569 2.372749 2.520470 14 H 2.185685 3.534930 4.218671 4.312780 3.780567 15 H 2.825417 2.689987 2.776321 3.757515 2.357882 16 H 3.503149 4.068059 4.295478 5.115347 3.866486 6 7 8 9 10 6 C 0.000000 7 H 2.061578 0.000000 8 H 1.073296 2.392317 0.000000 9 H 1.073642 3.038406 1.820292 0.000000 10 C 3.732963 3.885558 4.596226 3.674223 0.000000 11 C 3.954743 3.602928 4.624133 4.210460 1.315437 12 H 2.807716 3.801892 3.824832 2.265247 2.125801 13 H 4.064069 4.292281 5.124085 3.801024 2.118199 14 H 4.514407 4.920926 5.359693 4.255389 1.077097 15 H 3.630180 2.787005 4.206552 4.144235 2.098579 16 H 4.833464 4.497531 5.390452 5.069378 2.084747 11 12 13 14 15 11 C 0.000000 12 H 3.224585 0.000000 13 H 3.209142 1.736498 0.000000 14 H 2.063062 2.491577 2.485547 0.000000 15 H 1.072118 3.577755 3.571129 3.038717 0.000000 16 H 1.073407 4.107364 4.090054 2.391001 1.820135 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 0.569286 -1.071037 0.334636 2 6 0 -0.496779 -0.820163 -0.751156 3 6 0 -1.449553 0.328013 -0.456831 4 1 0 -1.080141 -1.729105 -0.873341 5 1 0 -0.000281 -0.644081 -1.698038 6 6 0 -2.025692 0.569657 0.701102 7 1 0 -1.681507 0.964638 -1.292797 8 1 0 -2.706651 1.389736 0.826531 9 1 0 -1.844826 -0.028725 1.573990 10 6 0 1.651620 -0.019230 0.444969 11 6 0 1.773125 1.074518 -0.275675 12 1 0 0.088550 -1.177386 1.302009 13 1 0 1.049380 -2.025480 0.130272 14 1 0 2.389586 -0.227077 1.201502 15 1 0 1.066361 1.350822 -1.033025 16 1 0 2.587499 1.756108 -0.119366 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5937788 2.3622967 2.1131544 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4193840754 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.79D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999919 0.012510 -0.002222 0.000255 Ang= 1.46 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=4723469. 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) = -231.685809529 A.U. after 9 cycles NFock= 9 Conv=0.92D-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 0.000211007 -0.000154190 -0.000021546 2 6 -0.000150673 0.000116921 0.000033428 3 6 0.000069529 -0.000215615 0.000081144 4 1 -0.000039865 0.000020057 0.000055806 5 1 -0.000096039 0.000031603 0.000024709 6 6 -0.000162433 0.000190512 0.000032583 7 1 0.000070387 -0.000034299 0.000002934 8 1 0.000146722 -0.000003047 -0.000048229 9 1 -0.000085787 0.000016075 0.000032285 10 6 -0.000129837 -0.000046006 -0.000131480 11 6 0.000301290 0.000693416 0.000196810 12 1 0.000078084 -0.000042333 -0.000122946 13 1 -0.000090116 0.000037588 0.000007868 14 1 -0.000008646 -0.000079743 0.000015341 15 1 -0.000042642 -0.000220167 -0.000105392 16 1 -0.000070979 -0.000310772 -0.000053317 ------------------------------------------------------------------- Cartesian Forces: Max 0.000693416 RMS 0.000153720 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000353485 RMS 0.000105284 Search for a local minimum. Step number 12 out of a maximum of 80 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 8 9 10 11 12 DE= -3.34D-05 DEPred=-4.25D-05 R= 7.86D-01 TightC=F SS= 1.41D+00 RLast= 6.86D-02 DXNew= 2.6313D+00 2.0586D-01 Trust test= 7.86D-01 RLast= 6.86D-02 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00466 0.00506 0.01139 0.01781 0.02320 Eigenvalues --- 0.02382 0.02702 0.03190 0.03956 0.04455 Eigenvalues --- 0.04907 0.05612 0.06455 0.09471 0.10149 Eigenvalues --- 0.12086 0.13388 0.15394 0.15857 0.15940 Eigenvalues --- 0.15989 0.16130 0.16989 0.20188 0.21857 Eigenvalues --- 0.23569 0.27971 0.28809 0.36986 0.37186 Eigenvalues --- 0.37223 0.37228 0.37231 0.37238 0.37256 Eigenvalues --- 0.37357 0.37450 0.38083 0.43317 0.46269 Eigenvalues --- 0.53768 0.71302 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 RFO step: Lambda=-2.38875215D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.83307 0.16693 Iteration 1 RMS(Cart)= 0.00417752 RMS(Int)= 0.00000965 Iteration 2 RMS(Cart)= 0.00001335 RMS(Int)= 0.00000376 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000376 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91433 -0.00016 0.00013 -0.00038 -0.00025 2.91408 R2 2.85962 -0.00008 -0.00020 0.00026 0.00006 2.85968 R3 2.05123 0.00002 0.00000 0.00003 0.00003 2.05126 R4 2.05556 -0.00002 0.00005 -0.00015 -0.00010 2.05546 R5 2.87382 0.00004 -0.00020 0.00024 0.00004 2.87386 R6 2.05400 -0.00007 0.00001 -0.00016 -0.00015 2.05385 R7 2.04763 -0.00001 0.00000 -0.00005 -0.00005 2.04758 R8 2.48636 0.00020 0.00008 0.00028 0.00035 2.48672 R9 2.03348 0.00004 0.00006 -0.00004 0.00002 2.03350 R10 2.02824 0.00002 -0.00001 0.00006 0.00005 2.02829 R11 2.02889 0.00001 0.00009 -0.00021 -0.00012 2.02877 R12 2.48582 0.00000 0.00016 0.00001 0.00017 2.48599 R13 2.03542 -0.00001 -0.00003 0.00000 -0.00003 2.03539 R14 2.02601 -0.00005 -0.00010 0.00001 -0.00009 2.02592 R15 2.02845 0.00003 0.00001 0.00008 0.00009 2.02854 A1 2.01826 -0.00026 -0.00062 0.00078 0.00016 2.01842 A2 1.91479 0.00011 -0.00011 0.00025 0.00014 1.91493 A3 1.89184 0.00017 0.00014 -0.00003 0.00011 1.89195 A4 1.89641 0.00012 0.00079 -0.00044 0.00035 1.89676 A5 1.88378 -0.00001 -0.00014 -0.00042 -0.00057 1.88321 A6 1.85141 -0.00012 -0.00002 -0.00022 -0.00024 1.85117 A7 2.00385 0.00035 0.00052 0.00100 0.00153 2.00537 A8 1.89032 -0.00015 -0.00025 -0.00035 -0.00060 1.88972 A9 1.90174 -0.00009 -0.00001 -0.00046 -0.00046 1.90128 A10 1.89323 -0.00007 -0.00021 -0.00027 -0.00048 1.89274 A11 1.91082 -0.00013 -0.00012 -0.00015 -0.00027 1.91055 A12 1.85833 0.00008 0.00003 0.00017 0.00020 1.85853 A13 2.19362 0.00005 -0.00013 0.00034 0.00021 2.19383 A14 2.01680 -0.00005 0.00003 -0.00019 -0.00016 2.01664 A15 2.07220 0.00000 0.00009 -0.00016 -0.00007 2.07213 A16 2.11881 -0.00002 0.00002 -0.00017 -0.00015 2.11867 A17 2.14050 0.00001 -0.00007 0.00016 0.00009 2.14059 A18 2.02385 0.00000 0.00005 0.00001 0.00007 2.02392 A19 1.99010 0.00017 0.00086 -0.00030 0.00056 1.99066 A20 2.07368 0.00012 0.00023 -0.00034 -0.00011 2.07357 A21 2.14169 -0.00005 -0.00007 -0.00008 -0.00017 2.14153 A22 2.11562 0.00000 0.00004 0.00008 0.00010 2.11573 A23 2.02568 0.00005 0.00006 0.00019 0.00023 2.02591 A24 4.06378 0.00029 0.00109 -0.00064 0.00045 4.06423 A25 3.13319 0.00008 -0.00069 -0.00185 -0.00255 3.13064 D1 -1.23150 -0.00001 -0.00321 0.00858 0.00538 -1.22613 D2 2.93325 -0.00004 -0.00310 0.00852 0.00543 2.93867 D3 0.91849 0.00000 -0.00300 0.00875 0.00576 0.92424 D4 0.92026 0.00005 -0.00271 0.00878 0.00607 0.92633 D5 -1.19818 0.00002 -0.00260 0.00872 0.00612 -1.19206 D6 3.07025 0.00006 -0.00250 0.00895 0.00645 3.07670 D7 2.93460 0.00006 -0.00271 0.00863 0.00592 2.94052 D8 0.81617 0.00003 -0.00260 0.00857 0.00597 0.82214 D9 -1.19859 0.00007 -0.00250 0.00880 0.00630 -1.19229 D10 -3.12743 0.00004 -0.00008 0.00096 0.00088 -3.12656 D11 0.99435 -0.00001 -0.00012 0.00041 0.00030 0.99465 D12 -1.00602 0.00007 -0.00042 0.00112 0.00069 -1.00533 D13 0.02829 -0.00011 -0.00232 -0.00231 -0.00463 0.02367 D14 -3.12585 0.00007 0.00211 0.01473 0.01685 -3.10901 D15 -1.95840 -0.00002 -0.00179 -0.00334 -0.00513 -1.96353 D16 1.17064 0.00017 0.00265 0.01370 0.01634 1.18698 D17 1.98172 -0.00014 -0.00295 -0.00190 -0.00485 1.97687 D18 -1.17243 0.00005 0.00149 0.01514 0.01662 -1.15580 D19 -0.76502 0.00009 -0.00074 0.00416 0.00342 -0.76159 D20 2.41336 0.00012 -0.00032 0.00434 0.00402 2.41737 D21 1.35183 0.00008 -0.00087 0.00418 0.00331 1.35514 D22 -1.75298 0.00010 -0.00046 0.00436 0.00390 -1.74908 D23 -2.91015 0.00006 -0.00102 0.00415 0.00314 -2.90701 D24 0.26823 0.00008 -0.00060 0.00433 0.00373 0.27196 D25 -3.11665 0.00014 0.00220 0.00031 0.00251 -3.11414 D26 0.03088 0.00009 0.00215 -0.00106 0.00110 0.03198 D27 -0.01290 0.00012 0.00177 0.00013 0.00190 -0.01101 D28 3.13463 0.00007 0.00172 -0.00124 0.00049 3.13511 D29 -3.12295 -0.00018 -0.00264 -0.00370 -0.00634 -3.12930 D30 -0.00295 0.00007 0.00090 0.00716 0.00807 0.00512 Item Value Threshold Converged? Maximum Force 0.000353 0.000450 YES RMS Force 0.000105 0.000300 YES Maximum Displacement 0.013487 0.001800 NO RMS Displacement 0.004180 0.001200 NO Predicted change in Energy=-6.444423D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.799298 1.502410 0.197810 2 6 0 0.579562 1.231949 0.833080 3 6 0 1.104275 2.347628 1.723426 4 1 0 1.296232 1.064321 0.033374 5 1 0 0.530614 0.310068 1.400339 6 6 0 1.059819 3.633910 1.449325 7 1 0 1.577646 2.029352 2.635881 8 1 0 1.474729 4.362895 2.118994 9 1 0 0.608666 4.020242 0.555020 10 6 0 -1.974091 1.487799 1.151572 11 6 0 -1.940876 1.274306 2.449237 12 1 0 -0.783384 2.456574 -0.319471 13 1 0 -0.979243 0.749023 -0.565817 14 1 0 -2.925577 1.664958 0.678928 15 1 0 -1.028183 1.102377 2.984748 16 1 0 -2.840023 1.269782 3.035601 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.542067 0.000000 3 C 2.581760 1.520783 0.000000 4 H 2.147139 1.086850 2.130727 0.000000 5 H 2.153234 1.083532 2.141290 1.738868 0.000000 6 C 3.092879 2.525832 1.315914 2.943399 3.366064 7 H 3.445536 2.209551 1.076083 2.789897 2.361943 8 H 4.128501 3.501103 2.086866 3.906694 4.222940 9 H 2.906792 2.802275 2.099628 3.079339 3.806053 10 C 1.513279 2.586124 3.246946 3.482055 2.778935 11 C 2.534591 2.994389 3.309345 4.044670 2.852753 12 H 1.085478 2.164648 2.783622 2.527384 3.048249 13 H 1.087703 2.149419 3.483851 2.374074 2.517561 14 H 2.186083 3.535146 4.218616 4.312908 3.781721 15 H 2.824790 2.689110 2.772898 3.756989 2.359651 16 H 3.503103 4.067689 4.294303 5.115094 3.867341 6 7 8 9 10 6 C 0.000000 7 H 2.061715 0.000000 8 H 1.073324 2.392318 0.000000 9 H 1.073579 3.038511 1.820300 0.000000 10 C 3.728144 3.887323 4.593086 3.666030 0.000000 11 C 3.946103 3.603460 4.616796 4.198617 1.315528 12 H 2.812856 3.806716 3.831350 2.268831 2.126094 13 H 4.067081 4.292761 5.127403 3.805076 2.117768 14 H 4.511504 4.923562 5.358670 4.248952 1.077081 15 H 3.622974 2.787711 4.200604 4.134826 2.098529 16 H 4.828472 4.500280 5.387448 5.060807 2.084930 11 12 13 14 15 11 C 0.000000 12 H 3.225413 0.000000 13 H 3.207992 1.736312 0.000000 14 H 2.063065 2.492478 2.485266 0.000000 15 H 1.072073 3.579335 3.568441 3.038652 0.000000 16 H 1.073456 4.110322 4.087041 2.391106 1.820268 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 0.571695 -1.071207 0.337066 2 6 0 -0.497099 -0.825428 -0.747021 3 6 0 -1.450044 0.323913 -0.457729 4 1 0 -1.080539 -1.735067 -0.862775 5 1 0 -0.002651 -0.654437 -1.695875 6 6 0 -2.021762 0.574276 0.700756 7 1 0 -1.686681 0.953192 -1.297947 8 1 0 -2.704914 1.393244 0.821662 9 1 0 -1.835904 -0.016142 1.577931 10 6 0 1.650515 -0.015452 0.444504 11 6 0 1.767548 1.076898 -0.279160 12 1 0 0.093133 -1.178951 1.305380 13 1 0 1.055324 -2.023799 0.132691 14 1 0 2.391236 -0.219831 1.199266 15 1 0 1.060907 1.346843 -1.038851 16 1 0 2.584971 1.756945 -0.131978 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5823100 2.3674498 2.1152708 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4410545277 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002195 -0.000562 -0.000473 Ang= 0.27 deg. Keep R1 ints in memory in canonical form, NReq=4723469. 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) = -231.685815001 A.U. after 9 cycles NFock= 9 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 0.000118721 0.000264567 0.000057736 2 6 -0.000183830 0.000034694 0.000090191 3 6 -0.000008409 0.000091219 -0.000069941 4 1 0.000030353 -0.000050304 0.000034508 5 1 -0.000067934 -0.000004742 0.000052994 6 6 -0.000038642 -0.000076113 0.000075686 7 1 0.000102853 -0.000050168 -0.000030915 8 1 0.000049176 -0.000006136 -0.000015774 9 1 -0.000113167 0.000012184 -0.000001459 10 6 -0.000100851 -0.000102200 0.000078299 11 6 0.000121911 -0.000411261 -0.000101724 12 1 0.000100639 -0.000005001 -0.000122531 13 1 -0.000033685 -0.000002630 -0.000013971 14 1 0.000016535 -0.000029943 -0.000022399 15 1 -0.000009781 0.000118839 -0.000021509 16 1 0.000016111 0.000216996 0.000010809 ------------------------------------------------------------------- Cartesian Forces: Max 0.000411261 RMS 0.000103084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000190282 RMS 0.000070440 Search for a local minimum. Step number 13 out of a maximum of 80 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 8 9 10 11 12 13 DE= -5.47D-06 DEPred=-6.44D-06 R= 8.49D-01 TightC=F SS= 1.41D+00 RLast= 3.77D-02 DXNew= 2.6313D+00 1.1318D-01 Trust test= 8.49D-01 RLast= 3.77D-02 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 1 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00483 0.00517 0.01150 0.01799 0.02319 Eigenvalues --- 0.02412 0.02756 0.03146 0.04041 0.04532 Eigenvalues --- 0.04934 0.05608 0.06524 0.09546 0.10154 Eigenvalues --- 0.12126 0.13385 0.15398 0.15851 0.15955 Eigenvalues --- 0.15988 0.16129 0.16955 0.19862 0.21822 Eigenvalues --- 0.23509 0.27533 0.28604 0.37078 0.37185 Eigenvalues --- 0.37205 0.37228 0.37231 0.37238 0.37259 Eigenvalues --- 0.37348 0.37477 0.38085 0.43433 0.46257 Eigenvalues --- 0.53844 0.70988 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 RFO step: Lambda=-1.30666287D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.82201 0.13660 0.04139 Iteration 1 RMS(Cart)= 0.00505951 RMS(Int)= 0.00001312 Iteration 2 RMS(Cart)= 0.00001660 RMS(Int)= 0.00000063 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000063 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91408 -0.00014 0.00008 -0.00077 -0.00070 2.91339 R2 2.85968 -0.00006 -0.00006 0.00016 0.00010 2.85978 R3 2.05126 0.00006 -0.00001 0.00014 0.00013 2.05139 R4 2.05546 0.00002 0.00003 -0.00015 -0.00012 2.05534 R5 2.87386 -0.00005 -0.00006 0.00016 0.00011 2.87397 R6 2.05385 0.00000 0.00003 -0.00018 -0.00015 2.05370 R7 2.04758 0.00003 0.00001 0.00005 0.00006 2.04764 R8 2.48672 -0.00008 -0.00004 0.00008 0.00004 2.48676 R9 2.03350 0.00003 0.00001 0.00004 0.00005 2.03355 R10 2.02829 0.00001 -0.00001 0.00008 0.00007 2.02836 R11 2.02877 0.00005 0.00004 -0.00009 -0.00004 2.02873 R12 2.48599 -0.00011 0.00001 -0.00024 -0.00023 2.48576 R13 2.03539 -0.00001 0.00000 -0.00004 -0.00004 2.03535 R14 2.02592 -0.00004 -0.00001 -0.00011 -0.00012 2.02581 R15 2.02854 -0.00001 -0.00001 0.00006 0.00004 2.02858 A1 2.01842 -0.00019 -0.00018 0.00010 -0.00008 2.01833 A2 1.91493 0.00005 -0.00005 0.00042 0.00037 1.91530 A3 1.89195 0.00010 0.00002 -0.00020 -0.00018 1.89177 A4 1.89676 0.00015 0.00013 0.00108 0.00122 1.89797 A5 1.88321 -0.00002 0.00007 -0.00091 -0.00084 1.88237 A6 1.85117 -0.00008 0.00004 -0.00060 -0.00056 1.85060 A7 2.00537 0.00007 -0.00014 0.00123 0.00108 2.00646 A8 1.88972 -0.00006 0.00004 -0.00073 -0.00069 1.88903 A9 1.90128 0.00002 0.00008 -0.00013 -0.00005 1.90124 A10 1.89274 -0.00002 0.00003 -0.00068 -0.00065 1.89209 A11 1.91055 -0.00003 0.00002 0.00009 0.00010 1.91066 A12 1.85853 0.00001 -0.00003 0.00015 0.00012 1.85865 A13 2.19383 0.00000 -0.00007 0.00042 0.00035 2.19418 A14 2.01664 -0.00004 0.00003 -0.00044 -0.00040 2.01624 A15 2.07213 0.00004 0.00003 -0.00001 0.00003 2.07216 A16 2.11867 0.00000 0.00003 -0.00020 -0.00017 2.11849 A17 2.14059 -0.00001 -0.00003 0.00013 0.00009 2.14069 A18 2.02392 0.00002 0.00000 0.00008 0.00008 2.02400 A19 1.99066 0.00007 0.00011 0.00024 0.00035 1.99101 A20 2.07357 0.00012 0.00008 0.00030 0.00038 2.07395 A21 2.14153 -0.00002 0.00001 -0.00013 -0.00012 2.14141 A22 2.11573 -0.00001 -0.00001 -0.00014 -0.00014 2.11558 A23 2.02591 0.00003 -0.00003 0.00026 0.00024 2.02615 A24 4.06423 0.00018 0.00019 0.00054 0.00073 4.06496 A25 3.13064 0.00003 0.00028 0.00039 0.00067 3.13131 D1 -1.22613 -0.00008 -0.00175 0.00160 -0.00015 -1.22628 D2 2.93867 -0.00006 -0.00173 0.00221 0.00048 2.93915 D3 0.92424 -0.00006 -0.00177 0.00249 0.00073 0.92497 D4 0.92633 0.00002 -0.00175 0.00347 0.00172 0.92804 D5 -1.19206 0.00004 -0.00173 0.00408 0.00234 -1.18971 D6 3.07670 0.00005 -0.00177 0.00436 0.00259 3.07929 D7 2.94052 0.00001 -0.00173 0.00287 0.00114 2.94167 D8 0.82214 0.00002 -0.00171 0.00348 0.00177 0.82391 D9 -1.19229 0.00003 -0.00174 0.00376 0.00202 -1.19027 D10 -3.12656 0.00004 -0.00018 0.00273 0.00256 -3.12400 D11 0.99465 -0.00001 -0.00008 0.00123 0.00114 0.99579 D12 -1.00533 0.00003 -0.00023 0.00185 0.00162 -1.00371 D13 0.02367 0.00006 0.00025 0.00383 0.00408 0.02774 D14 -3.10901 -0.00007 -0.00247 0.00259 0.00012 -3.10889 D15 -1.96353 0.00013 0.00047 0.00326 0.00373 -1.95980 D16 1.18698 -0.00001 -0.00225 0.00203 -0.00023 1.18675 D17 1.97687 0.00002 0.00013 0.00356 0.00370 1.98057 D18 -1.15580 -0.00011 -0.00259 0.00233 -0.00026 -1.15607 D19 -0.76159 0.00013 -0.00079 0.00846 0.00767 -0.75392 D20 2.41737 0.00014 -0.00079 0.00915 0.00835 2.42573 D21 1.35514 0.00009 -0.00081 0.00783 0.00703 1.36217 D22 -1.74908 0.00010 -0.00081 0.00852 0.00771 -1.74137 D23 -2.90701 0.00008 -0.00081 0.00768 0.00687 -2.90014 D24 0.27196 0.00009 -0.00081 0.00836 0.00755 0.27951 D25 -3.11414 0.00005 0.00010 0.00156 0.00166 -3.11248 D26 0.03198 0.00009 0.00034 0.00179 0.00213 0.03411 D27 -0.01101 0.00004 0.00010 0.00085 0.00095 -0.01006 D28 3.13511 0.00008 0.00034 0.00108 0.00142 3.13653 D29 -3.12930 0.00002 0.00047 0.00161 0.00208 -3.12722 D30 0.00512 -0.00005 -0.00121 0.00029 -0.00092 0.00419 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000070 0.000300 YES Maximum Displacement 0.022013 0.001800 NO RMS Displacement 0.005062 0.001200 NO Predicted change in Energy=-3.647236D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.798505 1.501557 0.196866 2 6 0 0.579591 1.230858 0.832799 3 6 0 1.105792 2.345948 1.723102 4 1 0 1.296103 1.063178 0.033069 5 1 0 0.530124 0.308828 1.399830 6 6 0 1.055963 3.632894 1.452972 7 1 0 1.585790 2.026392 2.631669 8 1 0 1.473827 4.360980 2.121837 9 1 0 0.597017 4.020653 0.563289 10 6 0 -1.973747 1.487825 1.150169 11 6 0 -1.939831 1.278177 2.448318 12 1 0 -0.781749 2.454624 -0.322556 13 1 0 -0.978766 0.747092 -0.565528 14 1 0 -2.925385 1.662665 0.677018 15 1 0 -1.026584 1.110614 2.984142 16 1 0 -2.838771 1.275309 3.035051 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.541699 0.000000 3 C 2.582390 1.520840 0.000000 4 H 2.146249 1.086772 2.130241 0.000000 5 H 2.152900 1.083564 2.141438 1.738908 0.000000 6 C 3.091836 2.526128 1.315934 2.945714 3.365821 7 H 3.447982 2.209354 1.076109 2.786471 2.362601 8 H 4.128596 3.501278 2.086814 3.907689 4.222773 9 H 2.903032 2.802838 2.099679 3.084884 3.805512 10 C 1.513330 2.585786 3.247797 3.481401 2.778802 11 C 2.534079 2.993264 3.307854 4.043627 2.853007 12 H 1.085549 2.164647 2.785559 2.525877 3.048289 13 H 1.087638 2.148913 3.484186 2.373448 2.516239 14 H 2.186349 3.534909 4.220374 4.312194 3.780989 15 H 2.823785 2.687477 2.768266 3.755789 2.361408 16 H 3.502737 4.066582 4.292675 5.114105 3.867492 6 7 8 9 10 6 C 0.000000 7 H 2.061770 0.000000 8 H 1.073359 2.392231 0.000000 9 H 1.073556 3.038576 1.820354 0.000000 10 C 3.724534 3.892968 4.591832 3.656292 0.000000 11 C 3.938297 3.608802 4.611217 4.184508 1.315406 12 H 2.813895 3.809996 3.833650 2.266752 2.127082 13 H 4.067225 4.293673 5.128093 3.804409 2.117142 14 H 4.509439 4.929875 5.359242 4.240326 1.077059 15 H 3.611562 2.790588 4.190525 4.118851 2.098300 16 H 4.819765 4.505950 5.380876 5.044914 2.084757 11 12 13 14 15 11 C 0.000000 12 H 3.225356 0.000000 13 H 3.207642 1.735949 0.000000 14 H 2.063165 2.494299 2.484255 0.000000 15 H 1.072010 3.577787 3.568556 3.038590 0.000000 16 H 1.073479 4.110432 4.086907 2.391206 1.820368 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 0.573127 -1.070248 0.340447 2 6 0 -0.496888 -0.830047 -0.743162 3 6 0 -1.451779 0.318957 -0.458682 4 1 0 -1.079265 -1.740910 -0.853788 5 1 0 -0.003647 -0.662978 -1.693378 6 6 0 -2.017359 0.578690 0.700775 7 1 0 -1.695907 0.938977 -1.303659 8 1 0 -2.703512 1.395818 0.817377 9 1 0 -1.823012 -0.001442 1.582931 10 6 0 1.650830 -0.012738 0.442419 11 6 0 1.763003 1.078240 -0.283856 12 1 0 0.095943 -1.176646 1.309669 13 1 0 1.058387 -2.022434 0.138403 14 1 0 2.394204 -0.214123 1.195345 15 1 0 1.052307 1.345752 -1.040530 16 1 0 2.578907 1.760859 -0.140021 --------------------------------------------------------------------- Rotational constants (GHZ): 5.5748901 2.3716888 2.1173956 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 222.4765298055 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.76D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999997 0.002231 -0.000669 -0.000482 Ang= 0.27 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4723469. 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) = -231.685821732 A.U. after 9 cycles NFock= 9 Conv=0.41D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000073024 0.000217169 -0.000029585 2 6 -0.000106261 0.000050858 0.000139947 3 6 -0.000029976 0.000087742 -0.000141393 4 1 0.000135639 -0.000114329 0.000024075 5 1 -0.000057745 0.000021537 0.000068442 6 6 -0.000076684 -0.000096693 0.000135421 7 1 0.000154633 -0.000053989 -0.000066332 8 1 0.000002184 -0.000011213 -0.000018794 9 1 -0.000064052 0.000010560 -0.000013920 10 6 0.000012152 0.000072373 -0.000053662 11 6 0.000011094 -0.000221098 0.000071995 12 1 0.000027437 -0.000000248 -0.000014485 13 1 0.000031554 -0.000048905 -0.000079753 14 1 0.000008892 -0.000063314 -0.000029019 15 1 -0.000005847 0.000032513 -0.000006000 16 1 0.000030005 0.000117037 0.000013062 ------------------------------------------------------------------- Cartesian Forces: Max 0.000221098 RMS 0.000081603 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000139960 RMS 0.000052453 Search for a local minimum. Step number 14 out of a maximum of 80 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 8 9 10 11 12 13 14 DE= -6.73D-06 DEPred=-3.65D-06 R= 1.85D+00 TightC=F SS= 1.41D+00 RLast= 2.11D-02 DXNew= 2.6313D+00 6.3173D-02 Trust test= 1.85D+00 RLast= 2.11D-02 DXMaxT set to 1.56D+00 ITU= 1 1 1 1 1 1 0 1 0 1 1 0 1 0 Eigenvalues --- 0.00039 0.00503 0.00704 0.01812 0.02320 Eigenvalues --- 0.02556 0.02727 0.03282 0.04196 0.04648 Eigenvalues --- 0.04915 0.05606 0.06425 0.09558 0.10413 Eigenvalues --- 0.13371 0.13458 0.15472 0.15846 0.15916 Eigenvalues --- 0.16008 0.16148 0.17089 0.21441 0.21938 Eigenvalues --- 0.23572 0.28156 0.31371 0.37080 0.37184 Eigenvalues --- 0.37220 0.37231 0.37237 0.37247 0.37332 Eigenvalues --- 0.37391 0.38058 0.39578 0.44157 0.46818 Eigenvalues --- 0.55850 0.76402 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 RFO step: Lambda=-4.57945914D-06. DidBck=F Rises=F RFO-DIIS coefs: 4.42192 -4.53707 0.68012 0.43503 Iteration 1 RMS(Cart)= 0.13053496 RMS(Int)= 0.01334350 Iteration 2 RMS(Cart)= 0.02211135 RMS(Int)= 0.00033607 Iteration 3 RMS(Cart)= 0.00045092 RMS(Int)= 0.00008218 Iteration 4 RMS(Cart)= 0.00000020 RMS(Int)= 0.00008218 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91339 0.00003 -0.00176 -0.01401 -0.01577 2.89762 R2 2.85978 -0.00004 -0.00027 0.00354 0.00325 2.86303 R3 2.05139 0.00001 0.00043 0.00228 0.00271 2.05410 R4 2.05534 0.00008 -0.00017 -0.00280 -0.00297 2.05237 R5 2.87397 -0.00011 -0.00019 0.00340 0.00321 2.87718 R6 2.05370 0.00009 -0.00032 -0.00261 -0.00294 2.05076 R7 2.04764 0.00002 0.00026 0.00117 0.00143 2.04907 R8 2.48676 -0.00011 -0.00006 0.00086 0.00080 2.48756 R9 2.03355 0.00003 0.00030 0.00078 0.00108 2.03463 R10 2.02836 -0.00002 0.00014 0.00138 0.00152 2.02987 R11 2.02873 0.00004 0.00022 -0.00230 -0.00208 2.02665 R12 2.48576 0.00008 -0.00057 -0.00381 -0.00435 2.48141 R13 2.03535 -0.00001 -0.00018 -0.00068 -0.00086 2.03449 R14 2.02581 -0.00001 -0.00056 -0.00165 -0.00221 2.02359 R15 2.02858 -0.00002 0.00006 0.00099 0.00105 2.02963 A1 2.01833 -0.00009 -0.00208 0.00170 -0.00065 2.01768 A2 1.91530 0.00004 0.00083 0.00987 0.01046 1.92576 A3 1.89177 0.00001 -0.00038 -0.00427 -0.00483 1.88694 A4 1.89797 0.00004 0.00583 0.01565 0.02143 1.91941 A5 1.88237 0.00003 -0.00262 -0.01434 -0.01687 1.86550 A6 1.85060 -0.00003 -0.00171 -0.01040 -0.01192 1.83869 A7 2.00646 0.00000 0.00337 0.02281 0.02616 2.03261 A8 1.88903 0.00001 -0.00234 -0.01004 -0.01225 1.87678 A9 1.90124 0.00006 0.00035 -0.00159 -0.00139 1.89984 A10 1.89209 -0.00001 -0.00224 -0.01391 -0.01604 1.87605 A11 1.91066 -0.00003 0.00034 -0.00129 -0.00111 1.90955 A12 1.85865 -0.00002 0.00027 0.00254 0.00277 1.86141 A13 2.19418 0.00002 0.00064 0.01141 0.01202 2.20620 A14 2.01624 -0.00006 -0.00113 -0.01112 -0.01227 2.00397 A15 2.07216 0.00003 0.00040 -0.00066 -0.00029 2.07187 A16 2.11849 0.00001 -0.00037 -0.00493 -0.00531 2.11319 A17 2.14069 -0.00001 0.00003 0.00400 0.00401 2.14470 A18 2.02400 0.00000 0.00033 0.00090 0.00122 2.02521 A19 1.99101 0.00000 0.00281 0.00399 0.00684 1.99785 A20 2.07395 0.00005 0.00201 0.00338 0.00543 2.07938 A21 2.14141 -0.00001 -0.00039 -0.00235 -0.00288 2.13853 A22 2.11558 0.00001 -0.00049 -0.00266 -0.00329 2.11229 A23 2.02615 0.00000 0.00071 0.00487 0.00543 2.03158 A24 4.06496 0.00004 0.00482 0.00737 0.01227 4.07723 A25 3.13131 0.00000 0.00332 0.00162 0.00492 3.13623 D1 -1.22628 -0.00002 -0.01487 0.02374 0.00881 -1.21747 D2 2.93915 -0.00001 -0.01248 0.03390 0.02142 2.96057 D3 0.92497 -0.00002 -0.01174 0.03712 0.02539 0.95036 D4 0.92804 0.00000 -0.00796 0.05395 0.04598 0.97403 D5 -1.18971 0.00001 -0.00558 0.06411 0.05859 -1.13113 D6 3.07929 0.00000 -0.00483 0.06733 0.06256 -3.14133 D7 2.94167 -0.00001 -0.00975 0.04450 0.03469 2.97636 D8 0.82391 0.00000 -0.00737 0.05466 0.04729 0.87120 D9 -1.19027 -0.00002 -0.00662 0.05788 0.05127 -1.13900 D10 -3.12400 0.00004 0.00755 0.05983 0.06740 -3.05660 D11 0.99579 0.00002 0.00328 0.03284 0.03605 1.03184 D12 -1.00371 0.00002 0.00367 0.04453 0.04816 -0.95555 D13 0.02774 0.00003 0.01306 0.07365 0.08671 0.11446 D14 -3.10889 -0.00003 -0.01288 0.06329 0.05038 -3.05851 D15 -1.95980 0.00005 0.01384 0.06176 0.07550 -1.88430 D16 1.18675 0.00000 -0.01210 0.05139 0.03917 1.22592 D17 1.98057 -0.00001 0.01036 0.06954 0.08007 2.06064 D18 -1.15607 -0.00007 -0.01557 0.05917 0.04374 -1.11232 D19 -0.75392 0.00014 0.02051 0.21245 0.23304 -0.52089 D20 2.42573 0.00014 0.02327 0.22431 0.24762 2.67335 D21 1.36217 0.00014 0.01808 0.20443 0.22248 1.58465 D22 -1.74137 0.00014 0.02084 0.21629 0.23707 -1.50430 D23 -2.90014 0.00009 0.01735 0.19906 0.21641 -2.68373 D24 0.27951 0.00009 0.02011 0.21092 0.23100 0.51051 D25 -3.11248 0.00001 0.00863 0.02501 0.03366 -3.07882 D26 0.03411 0.00004 0.01168 0.03158 0.04329 0.07739 D27 -0.01006 0.00001 0.00575 0.01261 0.01834 0.00828 D28 3.13653 0.00004 0.00881 0.01918 0.02797 -3.11868 D29 -3.12722 -0.00001 0.00731 0.02328 0.03053 -3.09669 D30 0.00419 -0.00004 -0.00981 0.00638 -0.00342 0.00078 Item Value Threshold Converged? Maximum Force 0.000140 0.000450 YES RMS Force 0.000052 0.000300 YES Maximum Displacement 0.609791 0.001800 NO RMS Displacement 0.147361 0.001200 NO Predicted change in Energy=-1.035292D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.774404 1.472159 0.169097 2 6 0 0.586556 1.198525 0.820317 3 6 0 1.151047 2.303722 1.702367 4 1 0 1.300771 1.020924 0.022788 5 1 0 0.523243 0.278838 1.391208 6 6 0 0.941657 3.596103 1.565596 7 1 0 1.819450 1.967142 2.476440 8 1 0 1.430326 4.307684 2.204878 9 1 0 0.274330 4.003344 0.831436 10 6 0 -1.958047 1.503524 1.114286 11 6 0 -1.912960 1.403683 2.422814 12 1 0 -0.737865 2.390811 -0.410797 13 1 0 -0.967905 0.684065 -0.552709 14 1 0 -2.912933 1.614594 0.629588 15 1 0 -0.991388 1.331897 2.963414 16 1 0 -2.811008 1.430580 3.011321 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.533354 0.000000 3 C 2.598033 1.522539 0.000000 4 H 2.128702 1.085218 2.118720 0.000000 5 H 2.145101 1.084320 2.142688 1.740062 0.000000 6 C 3.066955 2.535729 1.316359 3.023370 3.348093 7 H 3.506697 2.203076 1.076679 2.680441 2.389195 8 H 4.128612 3.506541 2.084797 3.947289 4.209092 9 H 2.818764 2.822166 2.101397 3.256121 3.774553 10 C 1.515050 2.579621 3.263835 3.470471 2.780889 11 C 2.525913 2.976183 3.273721 4.029230 2.874817 12 H 1.086984 2.165936 2.835672 2.494118 3.049270 13 H 1.086066 2.136871 3.492652 2.364649 2.483253 14 H 2.192178 3.529293 4.259306 4.298366 3.764520 15 H 2.806236 2.664688 2.669215 3.741387 2.423814 16 H 3.496816 4.049418 4.263052 5.099595 3.881817 6 7 8 9 10 6 C 0.000000 7 H 2.062443 0.000000 8 H 1.074163 2.388158 0.000000 9 H 1.072456 3.039664 1.820795 0.000000 10 C 3.604282 4.042263 4.531421 3.363422 0.000000 11 C 3.700050 3.775083 4.433766 3.751661 1.313105 12 H 2.860009 3.880141 3.900924 2.273311 2.145227 13 H 4.075980 4.311773 5.146495 3.804815 2.104938 14 H 4.434000 5.092210 5.347726 3.988172 1.076604 15 H 3.288949 2.922583 3.910931 3.644723 2.093599 16 H 4.567505 4.692029 5.188159 4.570593 2.081251 11 12 13 14 15 11 C 0.000000 12 H 3.222518 0.000000 13 H 3.203859 1.728017 0.000000 14 H 2.063998 2.532950 2.459033 0.000000 15 H 1.070839 3.545543 3.575382 3.036280 0.000000 16 H 1.074036 4.114712 4.081252 2.391005 1.822923 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 0.613130 -1.044033 0.431445 2 6 0 -0.501487 -0.960155 -0.618207 3 6 0 -1.503824 0.174108 -0.454226 4 1 0 -1.055400 -1.892664 -0.582066 5 1 0 -0.051672 -0.903935 -1.603222 6 6 0 -1.876907 0.729203 0.679563 7 1 0 -1.969551 0.501319 -1.368157 8 1 0 -2.635957 1.488930 0.701584 9 1 0 -1.443523 0.469212 1.625473 10 6 0 1.651111 0.058075 0.373748 11 6 0 1.635461 1.102083 -0.422524 12 1 0 0.187986 -1.101768 1.430171 13 1 0 1.141106 -1.982388 0.289069 14 1 0 2.468831 -0.062951 1.063504 15 1 0 0.829798 1.297215 -1.100408 16 1 0 2.423471 1.831345 -0.394744 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3650335 2.5108608 2.1697717 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 223.4394125544 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 8.30D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997559 0.065479 -0.021896 -0.010455 Ang= 8.01 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=4723709. 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) = -231.686000385 A.U. after 13 cycles NFock= 13 Conv=0.32D-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 -0.004487925 0.000288782 -0.001366872 2 6 0.001940666 0.001075205 0.002386650 3 6 -0.000494744 -0.000079520 -0.002476176 4 1 0.002250815 -0.001447671 -0.000306973 5 1 0.000157880 0.000282151 0.000403881 6 6 -0.000124358 -0.000726090 0.001523038 7 1 0.000896047 -0.000179832 -0.000899072 8 1 -0.000912911 -0.000160595 0.000083899 9 1 0.000281236 -0.000103810 -0.000761628 10 6 0.001813968 0.002633504 -0.002819364 11 6 -0.002163766 0.001551980 0.003176446 12 1 -0.000683984 0.000531885 0.001961533 13 1 0.001187236 -0.001283120 -0.001275547 14 1 -0.000068993 -0.000520373 -0.000298487 15 1 -0.000036469 -0.001105889 0.000411815 16 1 0.000445302 -0.000756606 0.000256855 ------------------------------------------------------------------- Cartesian Forces: Max 0.004487925 RMS 0.001442593 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003875097 RMS 0.001148631 Search for a local minimum. Step number 15 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 14 15 DE= -1.79D-04 DEPred=-1.04D-04 R= 1.73D+00 TightC=F SS= 1.41D+00 RLast= 6.17D-01 DXNew= 2.6313D+00 1.8497D+00 Trust test= 1.73D+00 RLast= 6.17D-01 DXMaxT set to 1.85D+00 ITU= 1 1 1 1 1 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00011 0.00512 0.00722 0.01927 0.02326 Eigenvalues --- 0.02618 0.02732 0.03348 0.04282 0.04713 Eigenvalues --- 0.04925 0.05611 0.06429 0.09610 0.10618 Eigenvalues --- 0.13506 0.13578 0.15505 0.15849 0.15958 Eigenvalues --- 0.16043 0.16152 0.17163 0.21952 0.22071 Eigenvalues --- 0.23716 0.28198 0.34636 0.37117 0.37184 Eigenvalues --- 0.37227 0.37231 0.37238 0.37247 0.37333 Eigenvalues --- 0.37441 0.38058 0.41319 0.45306 0.51044 Eigenvalues --- 0.61803 1.24097 RFO step: Lambda=-2.02238452D-04 EMin= 1.13912389D-04 Quartic linear search produced a step of 0.07247. Iteration 1 RMS(Cart)= 0.11899644 RMS(Int)= 0.01072472 Iteration 2 RMS(Cart)= 0.01727517 RMS(Int)= 0.00020748 Iteration 3 RMS(Cart)= 0.00028928 RMS(Int)= 0.00006018 Iteration 4 RMS(Cart)= 0.00000008 RMS(Int)= 0.00006018 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89762 0.00376 -0.00114 -0.01068 -0.01182 2.88579 R2 2.86303 0.00043 0.00024 0.00283 0.00305 2.86607 R3 2.05410 -0.00062 0.00020 0.00204 0.00223 2.05634 R4 2.05237 0.00157 -0.00022 -0.00177 -0.00199 2.05038 R5 2.87718 -0.00250 0.00023 0.00106 0.00130 2.87848 R6 2.05076 0.00194 -0.00021 -0.00156 -0.00177 2.04899 R7 2.04907 -0.00004 0.00010 0.00128 0.00138 2.05045 R8 2.48756 -0.00094 0.00006 0.00041 0.00047 2.48803 R9 2.03463 -0.00003 0.00008 0.00094 0.00102 2.03565 R10 2.02987 -0.00047 0.00011 0.00109 0.00120 2.03107 R11 2.02665 0.00031 -0.00015 -0.00125 -0.00140 2.02524 R12 2.48141 0.00388 -0.00032 -0.00253 -0.00282 2.47859 R13 2.03449 0.00014 -0.00006 -0.00059 -0.00065 2.03384 R14 2.02359 0.00025 -0.00016 -0.00175 -0.00191 2.02168 R15 2.02963 -0.00025 0.00008 0.00074 0.00082 2.03045 A1 2.01768 0.00282 -0.00005 0.00036 0.00013 2.01781 A2 1.92576 -0.00123 0.00076 0.00571 0.00631 1.93207 A3 1.88694 -0.00172 -0.00035 -0.00352 -0.00399 1.88295 A4 1.91941 -0.00162 0.00155 0.01478 0.01632 1.93573 A5 1.86550 0.00047 -0.00122 -0.01148 -0.01263 1.85286 A6 1.83869 0.00121 -0.00086 -0.00781 -0.00855 1.83014 A7 2.03261 -0.00195 0.00190 0.01841 0.02028 2.05289 A8 1.87678 0.00141 -0.00089 -0.00791 -0.00869 1.86808 A9 1.89984 0.00097 -0.00010 0.00109 0.00088 1.90072 A10 1.87605 -0.00007 -0.00116 -0.01379 -0.01488 1.86117 A11 1.90955 0.00041 -0.00008 -0.00067 -0.00090 1.90865 A12 1.86141 -0.00071 0.00020 0.00132 0.00149 1.86291 A13 2.20620 -0.00040 0.00087 0.00922 0.01008 2.21628 A14 2.00397 -0.00011 -0.00089 -0.01087 -0.01177 1.99220 A15 2.07187 0.00052 -0.00002 0.00126 0.00123 2.07309 A16 2.11319 0.00054 -0.00038 -0.00346 -0.00385 2.10933 A17 2.14470 -0.00055 0.00029 0.00208 0.00235 2.14706 A18 2.02521 0.00001 0.00009 0.00129 0.00136 2.02658 A19 1.99785 -0.00164 0.00050 0.00442 0.00495 2.00280 A20 2.07938 -0.00120 0.00039 0.00321 0.00363 2.08301 A21 2.13853 0.00019 -0.00021 -0.00195 -0.00227 2.13626 A22 2.11229 0.00045 -0.00024 -0.00275 -0.00310 2.10919 A23 2.03158 -0.00063 0.00039 0.00383 0.00411 2.03569 A24 4.07723 -0.00284 0.00089 0.00763 0.00858 4.08581 A25 3.13623 -0.00088 0.00036 -0.00012 0.00021 3.13644 D1 -1.21747 0.00036 0.00064 -0.00652 -0.00593 -1.22339 D2 2.96057 0.00066 0.00155 0.00526 0.00681 2.96738 D3 0.95036 0.00026 0.00184 0.00732 0.00918 0.95954 D4 0.97403 -0.00065 0.00333 0.01885 0.02216 0.99619 D5 -1.13113 -0.00034 0.00425 0.03063 0.03490 -1.09622 D6 -3.14133 -0.00075 0.00453 0.03269 0.03727 -3.10407 D7 2.97636 -0.00082 0.00251 0.01061 0.01308 2.98943 D8 0.87120 -0.00051 0.00343 0.02239 0.02582 0.89702 D9 -1.13900 -0.00092 0.00372 0.02444 0.02818 -1.11082 D10 -3.05660 -0.00028 0.00489 0.05092 0.05583 -3.00076 D11 1.03184 0.00053 0.00261 0.03025 0.03283 1.06467 D12 -0.95555 -0.00034 0.00349 0.03823 0.04169 -0.91386 D13 0.11446 -0.00053 0.00628 0.06171 0.06798 0.18244 D14 -3.05851 0.00038 0.00365 0.03609 0.03972 -3.01879 D15 -1.88430 -0.00106 0.00547 0.05479 0.06019 -1.82411 D16 1.22592 -0.00016 0.00284 0.02918 0.03193 1.25785 D17 2.06064 -0.00037 0.00580 0.05814 0.06406 2.12470 D18 -1.11232 0.00054 0.00317 0.03253 0.03580 -1.07652 D19 -0.52089 0.00055 0.01689 0.20856 0.22551 -0.29538 D20 2.67335 0.00031 0.01795 0.21727 0.23525 2.90861 D21 1.58465 0.00104 0.01612 0.19991 0.21601 1.80066 D22 -1.50430 0.00079 0.01718 0.20863 0.22575 -1.27854 D23 -2.68373 0.00038 0.01568 0.19367 0.20936 -2.47437 D24 0.51051 0.00014 0.01674 0.20238 0.21911 0.72961 D25 -3.07882 -0.00078 0.00244 0.02349 0.02595 -3.05288 D26 0.07739 -0.00072 0.00314 0.03158 0.03473 0.11212 D27 0.00828 -0.00054 0.00133 0.01416 0.01547 0.02375 D28 -3.11868 -0.00048 0.00203 0.02224 0.02425 -3.09443 D29 -3.09669 -0.00020 0.00221 0.01869 0.02087 -3.07582 D30 0.00078 -0.00006 -0.00025 -0.00581 -0.00605 -0.00527 Item Value Threshold Converged? Maximum Force 0.003875 0.000450 NO RMS Force 0.001149 0.000300 NO Maximum Displacement 0.540048 0.001800 NO RMS Displacement 0.131376 0.001200 NO Predicted change in Energy=-1.590604D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.755257 1.447086 0.147756 2 6 0 0.591829 1.174954 0.813586 3 6 0 1.191798 2.281286 1.671652 4 1 0 1.303908 0.976615 0.020320 5 1 0 0.516505 0.265436 1.400474 6 6 0 0.853524 3.553694 1.673650 7 1 0 2.013604 1.962164 2.290683 8 1 0 1.398487 4.268040 2.263493 9 1 0 0.021989 3.937754 1.117217 10 6 0 -1.946834 1.517071 1.083443 11 6 0 -1.897050 1.508721 2.394083 12 1 0 -0.701777 2.334328 -0.479975 13 1 0 -0.958124 0.632065 -0.539151 14 1 0 -2.902840 1.572785 0.592236 15 1 0 -0.972686 1.514047 2.932653 16 1 0 -2.796205 1.561547 2.979926 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.527097 0.000000 3 C 2.609439 1.523224 0.000000 4 H 2.116068 1.084281 2.107518 0.000000 5 H 2.140789 1.085051 2.143178 1.740863 0.000000 6 C 3.058484 2.542950 1.316607 3.094782 3.316752 7 H 3.538931 2.196124 1.077220 2.574786 2.431597 8 H 4.131916 3.510000 2.083311 3.984249 4.188499 9 H 2.783413 2.837247 2.102316 3.408055 3.716275 10 C 1.516661 2.575786 3.283447 3.462607 2.781211 11 C 2.520610 2.967135 3.264927 4.020450 2.891066 12 H 1.088166 2.165840 2.866695 2.473146 3.049691 13 H 1.085015 2.127670 3.497106 2.355528 2.463959 14 H 2.196696 3.524199 4.293387 4.287102 3.748911 15 H 2.794174 2.655774 2.619879 3.735424 2.474730 16 H 3.492814 4.039958 4.258377 5.090417 3.892123 6 7 8 9 10 6 C 0.000000 7 H 2.063851 0.000000 8 H 1.074797 2.386665 0.000000 9 H 1.071713 3.040807 1.821478 0.000000 10 C 3.512574 4.164205 4.489044 3.120434 0.000000 11 C 3.502370 3.938212 4.300170 3.348627 1.311612 12 H 2.922997 3.897223 3.959414 2.376096 2.159247 13 H 4.088334 4.313733 5.160305 3.825148 2.096091 14 H 4.382205 5.216106 5.344054 3.797803 1.076260 15 H 3.013352 3.087209 3.695228 3.187404 2.090108 16 H 4.358386 4.875429 5.043195 4.130165 2.078475 11 12 13 14 15 11 C 0.000000 12 H 3.220328 0.000000 13 H 3.202183 1.722474 0.000000 14 H 2.064551 2.564033 2.438630 0.000000 15 H 1.069829 3.520267 3.582113 3.034221 0.000000 16 H 1.074468 4.117612 4.077546 2.390096 1.824751 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 0.643047 -1.033443 0.472141 2 6 0 -0.511143 -1.031881 -0.527792 3 6 0 -1.552432 0.072781 -0.402681 4 1 0 -1.038763 -1.971179 -0.405306 5 1 0 -0.104660 -1.030702 -1.533826 6 6 0 -1.759623 0.851727 0.638361 7 1 0 -2.205720 0.161044 -1.254635 8 1 0 -2.577662 1.548748 0.651173 9 1 0 -1.127082 0.850791 1.503497 10 6 0 1.652788 0.086502 0.309640 11 6 0 1.541609 1.110421 -0.502490 12 1 0 0.267683 -1.072838 1.492756 13 1 0 1.194811 -1.958678 0.342695 14 1 0 2.528589 -0.003046 0.928744 15 1 0 0.667443 1.279310 -1.095655 16 1 0 2.309887 1.859907 -0.552517 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2551074 2.6342698 2.1895758 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 224.2042290918 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= 7.86D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.998992 0.040125 -0.019650 -0.004387 Ang= 5.15 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=4723809. 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) = -231.685942628 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -0.008183897 0.000132994 -0.002205170 2 6 0.004551443 0.001729583 0.004208187 3 6 -0.000985380 -0.000267398 -0.004339207 4 1 0.003448982 -0.002309300 -0.000540351 5 1 0.000312824 0.000233665 0.000553787 6 6 0.000799714 -0.000818144 0.002113239 7 1 0.000841482 0.000052895 -0.001483718 8 1 -0.001575747 -0.000448000 0.000601669 9 1 0.000302485 -0.000261936 -0.001902417 10 6 0.003007541 0.003878447 -0.005283601 11 6 -0.004002404 0.003359367 0.005434510 12 1 -0.000913121 0.001470876 0.003762337 13 1 0.001878541 -0.002398597 -0.001911257 14 1 -0.000104613 -0.000729499 -0.000446483 15 1 -0.000094515 -0.002208601 0.000914281 16 1 0.000716663 -0.001416353 0.000524194 ------------------------------------------------------------------- Cartesian Forces: Max 0.008183897 RMS 0.002561026 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006913197 RMS 0.002164402 Search for a local minimum. Step number 16 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 DE= 5.78D-05 DEPred=-1.59D-04 R=-3.63D-01 Trust test=-3.63D-01 RLast= 5.72D-01 DXMaxT set to 9.25D-01 ITU= -1 1 1 1 1 1 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00144 0.00539 0.00677 0.01898 0.02328 Eigenvalues --- 0.02555 0.02739 0.03328 0.04120 0.04583 Eigenvalues --- 0.04940 0.05613 0.06444 0.09680 0.10700 Eigenvalues --- 0.13456 0.13664 0.15440 0.15852 0.15916 Eigenvalues --- 0.16004 0.16173 0.17090 0.21723 0.22109 Eigenvalues --- 0.23751 0.28229 0.33886 0.37049 0.37184 Eigenvalues --- 0.37231 0.37233 0.37238 0.37244 0.37328 Eigenvalues --- 0.37418 0.38062 0.40272 0.44215 0.47932 Eigenvalues --- 0.55931 0.79293 RFO step: Lambda=-7.12088472D-04 EMin= 1.43503856D-03 Quartic linear search produced a step of -0.50833. Iteration 1 RMS(Cart)= 0.04466531 RMS(Int)= 0.00058864 Iteration 2 RMS(Cart)= 0.00089263 RMS(Int)= 0.00002325 Iteration 3 RMS(Cart)= 0.00000028 RMS(Int)= 0.00002325 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.88579 0.00682 0.00601 0.00091 0.00692 2.89271 R2 2.86607 0.00106 -0.00155 0.00157 0.00003 2.86610 R3 2.05634 -0.00102 -0.00114 0.00048 -0.00065 2.05568 R4 2.05038 0.00266 0.00101 0.00118 0.00219 2.05257 R5 2.87848 -0.00433 -0.00066 -0.00358 -0.00424 2.87424 R6 2.04899 0.00308 0.00090 0.00141 0.00231 2.05131 R7 2.05045 0.00008 -0.00070 0.00097 0.00026 2.05071 R8 2.48803 -0.00135 -0.00024 -0.00061 -0.00085 2.48718 R9 2.03565 -0.00023 -0.00052 0.00059 0.00007 2.03572 R10 2.03107 -0.00077 -0.00061 0.00008 -0.00053 2.03055 R11 2.02524 0.00066 0.00071 0.00094 0.00166 2.02690 R12 2.47859 0.00691 0.00143 0.00159 0.00302 2.48161 R13 2.03384 0.00026 0.00033 -0.00005 0.00028 2.03411 R14 2.02168 0.00037 0.00097 -0.00076 0.00021 2.02190 R15 2.03045 -0.00038 -0.00042 -0.00001 -0.00043 2.03002 A1 2.01781 0.00596 -0.00007 0.00157 0.00154 2.01935 A2 1.93207 -0.00308 -0.00321 -0.00592 -0.00910 1.92297 A3 1.88295 -0.00303 0.00203 -0.00001 0.00204 1.88499 A4 1.93573 -0.00274 -0.00830 0.00157 -0.00675 1.92898 A5 1.85286 0.00019 0.00642 0.00070 0.00710 1.85996 A6 1.83014 0.00256 0.00435 0.00251 0.00683 1.83697 A7 2.05289 -0.00419 -0.01031 -0.00111 -0.01139 2.04150 A8 1.86808 0.00279 0.00442 0.00248 0.00684 1.87492 A9 1.90072 0.00150 -0.00045 0.00628 0.00587 1.90659 A10 1.86117 -0.00019 0.00756 -0.00764 -0.00009 1.86108 A11 1.90865 0.00151 0.00046 0.00144 0.00198 1.91063 A12 1.86291 -0.00127 -0.00076 -0.00196 -0.00274 1.86017 A13 2.21628 -0.00149 -0.00512 0.00168 -0.00344 2.21283 A14 1.99220 0.00041 0.00598 -0.00623 -0.00025 1.99195 A15 2.07309 0.00109 -0.00062 0.00465 0.00403 2.07712 A16 2.10933 0.00114 0.00196 0.00118 0.00314 2.11247 A17 2.14706 -0.00140 -0.00120 -0.00297 -0.00416 2.14289 A18 2.02658 0.00027 -0.00069 0.00174 0.00105 2.02763 A19 2.00280 -0.00317 -0.00251 -0.00125 -0.00377 1.99903 A20 2.08301 -0.00242 -0.00185 -0.00108 -0.00293 2.08008 A21 2.13626 0.00047 0.00116 0.00065 0.00184 2.13810 A22 2.10919 0.00066 0.00157 -0.00133 0.00028 2.10948 A23 2.03569 -0.00113 -0.00209 0.00029 -0.00175 2.03393 A24 4.08581 -0.00559 -0.00436 -0.00232 -0.00670 4.07911 A25 3.13644 -0.00199 -0.00011 -0.01073 -0.01082 3.12562 D1 -1.22339 0.00002 0.00301 -0.04686 -0.04383 -1.26723 D2 2.96738 0.00083 -0.00346 -0.03810 -0.04155 2.92582 D3 0.95954 0.00011 -0.00466 -0.04023 -0.04492 0.91462 D4 0.99619 -0.00153 -0.01127 -0.04862 -0.05987 0.93632 D5 -1.09622 -0.00072 -0.01774 -0.03986 -0.05759 -1.15381 D6 -3.10407 -0.00144 -0.01894 -0.04199 -0.06095 3.11817 D7 2.98943 -0.00179 -0.00665 -0.04874 -0.05537 2.93406 D8 0.89702 -0.00098 -0.01312 -0.03998 -0.05310 0.84393 D9 -1.11082 -0.00170 -0.01432 -0.04211 -0.05646 -1.16728 D10 -3.00076 -0.00088 -0.02838 0.00908 -0.01933 -3.02009 D11 1.06467 0.00083 -0.01669 0.01460 -0.00208 1.06259 D12 -0.91386 -0.00096 -0.02119 0.01052 -0.01067 -0.92452 D13 0.18244 -0.00142 -0.03456 0.00131 -0.03324 0.14919 D14 -3.01879 0.00049 -0.02019 -0.00671 -0.02688 -3.04567 D15 -1.82411 -0.00213 -0.03060 0.00684 -0.02374 -1.84785 D16 1.25785 -0.00022 -0.01623 -0.00118 -0.01738 1.24047 D17 2.12470 -0.00064 -0.03256 0.00276 -0.02983 2.09487 D18 -1.07652 0.00126 -0.01820 -0.00525 -0.02348 -1.10000 D19 -0.29538 0.00029 -0.11463 0.12899 0.01432 -0.28106 D20 2.90861 -0.00003 -0.11959 0.12683 0.00723 2.91584 D21 1.80066 0.00105 -0.10980 0.12555 0.01577 1.81643 D22 -1.27854 0.00074 -0.11476 0.12340 0.00868 -1.26986 D23 -2.47437 0.00022 -0.10642 0.11994 0.01350 -2.46087 D24 0.72961 -0.00010 -0.11138 0.11779 0.00641 0.73603 D25 -3.05288 -0.00147 -0.01319 0.00086 -0.01234 -3.06522 D26 0.11212 -0.00153 -0.01765 0.00393 -0.01374 0.09838 D27 0.02375 -0.00117 -0.00786 0.00276 -0.00510 0.01866 D28 -3.09443 -0.00123 -0.01233 0.00582 -0.00649 -3.10092 D29 -3.07582 -0.00028 -0.01061 -0.00772 -0.01832 -3.09414 D30 -0.00527 -0.00018 0.00307 -0.01459 -0.01155 -0.01682 Item Value Threshold Converged? Maximum Force 0.006913 0.000450 NO RMS Force 0.002164 0.000300 NO Maximum Displacement 0.183111 0.001800 NO RMS Displacement 0.044620 0.001200 NO Predicted change in Energy=-4.412064D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.753437 1.465302 0.161831 2 6 0 0.591956 1.175011 0.831809 3 6 0 1.205788 2.293506 1.659798 4 1 0 1.303632 0.944135 0.045339 5 1 0 0.502704 0.281264 1.440816 6 6 0 0.872594 3.566547 1.634921 7 1 0 2.026695 1.980416 2.283148 8 1 0 1.416125 4.292816 2.210853 9 1 0 0.043703 3.938826 1.065013 10 6 0 -1.951262 1.524885 1.090256 11 6 0 -1.921827 1.461716 2.401616 12 1 0 -0.687626 2.372732 -0.434486 13 1 0 -0.952602 0.669450 -0.550017 14 1 0 -2.900467 1.612240 0.590227 15 1 0 -1.007008 1.417149 2.954694 16 1 0 -2.828099 1.511601 2.976228 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.530758 0.000000 3 C 2.601613 1.520983 0.000000 4 H 2.125258 1.085505 2.106384 0.000000 5 H 2.148403 1.085191 2.142754 1.740183 0.000000 6 C 3.037960 2.538344 1.316157 3.096709 3.311733 7 H 3.534751 2.193979 1.077256 2.569920 2.432938 8 H 4.111000 3.507382 2.084501 3.989457 4.185671 9 H 2.751270 2.827303 2.100307 3.405192 3.705356 10 C 1.516676 2.580148 3.298806 3.467485 2.773343 11 C 2.526219 2.977515 3.320262 4.027842 2.862682 12 H 1.087820 2.162259 2.824414 2.497244 3.050881 13 H 1.086175 2.133236 3.489913 2.349573 2.496402 14 H 2.194276 3.527966 4.297608 4.291586 3.751875 15 H 2.804763 2.668700 2.709469 3.745283 2.421010 16 H 3.496740 4.050753 4.314696 5.097384 3.868522 6 7 8 9 10 6 C 0.000000 7 H 2.065904 0.000000 8 H 1.074519 2.392742 0.000000 9 H 1.072589 3.041625 1.822581 0.000000 10 C 3.526926 4.177876 4.500719 3.131714 0.000000 11 C 3.581469 3.984208 4.381032 3.433058 1.313210 12 H 2.853406 3.860956 3.887198 2.288228 2.154172 13 H 4.061831 4.315284 5.134399 3.780181 2.102281 14 H 4.375693 5.222879 5.333374 3.782401 1.076406 15 H 3.145570 3.157784 3.833318 3.321707 2.092690 16 H 4.440386 4.926375 5.131704 4.217986 2.079882 11 12 13 14 15 11 C 0.000000 12 H 3.224387 0.000000 13 H 3.206122 1.727637 0.000000 14 H 2.064346 2.554417 2.446055 0.000000 15 H 1.069942 3.535772 3.583994 3.035449 0.000000 16 H 1.074242 4.117783 4.081802 2.389219 1.823666 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 0.609475 -1.025336 0.481212 2 6 0 -0.520384 -1.006014 -0.551389 3 6 0 -1.561328 0.094462 -0.414362 4 1 0 -1.052189 -1.948733 -0.469014 5 1 0 -0.093086 -0.977626 -1.548509 6 6 0 -1.775192 0.849959 0.641931 7 1 0 -2.201784 0.204316 -1.273565 8 1 0 -2.584560 1.556406 0.663070 9 1 0 -1.153176 0.816836 1.515113 10 6 0 1.650520 0.068239 0.337608 11 6 0 1.609906 1.073747 -0.506090 12 1 0 0.197613 -1.029951 1.488040 13 1 0 1.136978 -1.969826 0.383977 14 1 0 2.496343 -0.030562 0.995994 15 1 0 0.776436 1.247173 -1.154184 16 1 0 2.399450 1.801631 -0.534381 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3144020 2.5706355 2.1794334 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 223.8178138274 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= 7.90D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999181 0.037836 -0.013886 0.003638 Ang= 4.64 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999948 -0.002179 0.006033 0.007947 Ang= -1.17 deg. Keep R1 ints in memory in canonical form, NReq=4723809. 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) = -231.686659554 A.U. after 11 cycles NFock= 11 Conv=0.34D-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 -0.005364936 -0.000430295 -0.001667528 2 6 0.003439080 0.001576217 0.002703292 3 6 -0.000997779 -0.000844592 -0.002652735 4 1 0.002139807 -0.001992895 -0.000472979 5 1 -0.000006912 0.000326842 0.000274921 6 6 -0.000052605 -0.000352771 0.001860602 7 1 0.000744218 0.000464035 -0.001222119 8 1 -0.001259949 -0.000405907 0.000413820 9 1 0.000803171 -0.000060952 -0.000945973 10 6 0.002571672 0.002156929 -0.003438105 11 6 -0.003061566 0.003473062 0.002921082 12 1 -0.001227588 0.000491825 0.002548033 13 1 0.001325140 -0.001368395 -0.001172867 14 1 -0.000086562 -0.000013198 -0.000356318 15 1 0.000461594 -0.001520338 0.000784952 16 1 0.000573216 -0.001499565 0.000421923 ------------------------------------------------------------------- Cartesian Forces: Max 0.005364936 RMS 0.001783721 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004453308 RMS 0.001304786 Search for a local minimum. Step number 17 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 16 15 17 DE= -6.59D-04 DEPred=-4.41D-04 R= 1.49D+00 TightC=F SS= 1.41D+00 RLast= 5.88D-01 DXNew= 1.5554D+00 1.7648D+00 Trust test= 1.49D+00 RLast= 5.88D-01 DXMaxT set to 1.56D+00 ITU= 1 -1 1 1 1 1 1 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00034 0.00535 0.00706 0.01786 0.02327 Eigenvalues --- 0.02646 0.02744 0.03337 0.03951 0.04830 Eigenvalues --- 0.05059 0.05691 0.06540 0.10266 0.10852 Eigenvalues --- 0.13292 0.13752 0.15284 0.15859 0.15994 Eigenvalues --- 0.16103 0.16469 0.17064 0.20847 0.22509 Eigenvalues --- 0.23578 0.28115 0.28872 0.36925 0.37191 Eigenvalues --- 0.37223 0.37231 0.37238 0.37256 0.37291 Eigenvalues --- 0.37350 0.38019 0.38504 0.42651 0.46901 Eigenvalues --- 0.54185 0.72221 RFO step: Lambda=-9.58797140D-04 EMin= 3.41078601D-04 Quartic linear search produced a step of 0.69844. Iteration 1 RMS(Cart)= 0.09019551 RMS(Int)= 0.01827717 Iteration 2 RMS(Cart)= 0.03281161 RMS(Int)= 0.00062220 Iteration 3 RMS(Cart)= 0.00094644 RMS(Int)= 0.00003420 Iteration 4 RMS(Cart)= 0.00000055 RMS(Int)= 0.00003420 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.89271 0.00445 -0.00343 0.01134 0.00791 2.90063 R2 2.86610 -0.00014 0.00215 -0.00133 0.00082 2.86692 R3 2.05568 -0.00106 0.00110 -0.00163 -0.00053 2.05515 R4 2.05257 0.00153 0.00014 0.00306 0.00321 2.05578 R5 2.87424 -0.00258 -0.00205 -0.00717 -0.00922 2.86502 R6 2.05131 0.00217 0.00038 0.00527 0.00565 2.05696 R7 2.05071 -0.00011 0.00115 0.00117 0.00232 2.05303 R8 2.48718 -0.00069 -0.00027 -0.00129 -0.00156 2.48562 R9 2.03572 -0.00027 0.00076 -0.00050 0.00026 2.03597 R10 2.03055 -0.00069 0.00047 -0.00164 -0.00117 2.02937 R11 2.02690 -0.00014 0.00018 0.00006 0.00023 2.02713 R12 2.48161 0.00416 0.00014 0.00429 0.00443 2.48604 R13 2.03411 0.00024 -0.00026 0.00086 0.00060 2.03472 R14 2.02190 0.00086 -0.00118 0.00258 0.00140 2.02330 R15 2.03002 -0.00033 0.00027 -0.00105 -0.00078 2.02925 A1 2.01935 0.00318 0.00117 0.00651 0.00761 2.02696 A2 1.92297 -0.00113 -0.00195 -0.01234 -0.01432 1.90865 A3 1.88499 -0.00193 -0.00136 0.00036 -0.00107 1.88392 A4 1.92898 -0.00232 0.00669 -0.01750 -0.01084 1.91814 A5 1.85996 0.00074 -0.00387 0.01342 0.00953 1.86949 A6 1.83697 0.00141 -0.00120 0.01185 0.01068 1.84764 A7 2.04150 -0.00240 0.00620 -0.01164 -0.00546 2.03604 A8 1.87492 0.00142 -0.00130 0.00882 0.00753 1.88245 A9 1.90659 0.00089 0.00471 0.00379 0.00846 1.91505 A10 1.86108 0.00050 -0.01046 0.00600 -0.00444 1.85665 A11 1.91063 0.00051 0.00076 -0.00115 -0.00045 1.91018 A12 1.86017 -0.00083 -0.00087 -0.00526 -0.00618 1.85399 A13 2.21283 -0.00011 0.00464 0.00030 0.00487 2.21771 A14 1.99195 0.00021 -0.00839 -0.00112 -0.00957 1.98238 A15 2.07712 -0.00008 0.00367 0.00185 0.00547 2.08259 A16 2.11247 0.00057 -0.00050 0.00410 0.00357 2.11605 A17 2.14289 -0.00049 -0.00126 -0.00491 -0.00620 2.13669 A18 2.02763 -0.00008 0.00169 0.00069 0.00235 2.02998 A19 1.99903 -0.00177 0.00082 -0.00621 -0.00539 1.99364 A20 2.08008 -0.00121 0.00049 -0.00358 -0.00309 2.07699 A21 2.13810 0.00007 -0.00030 -0.00014 -0.00053 2.13757 A22 2.10948 0.00078 -0.00197 0.00457 0.00251 2.11199 A23 2.03393 -0.00081 0.00165 -0.00264 -0.00109 2.03284 A24 4.07911 -0.00299 0.00131 -0.00979 -0.00847 4.07064 A25 3.12562 -0.00030 -0.00740 -0.00602 -0.01342 3.11220 D1 -1.26723 0.00104 -0.03475 -0.00926 -0.04403 -1.31125 D2 2.92582 0.00087 -0.02426 -0.01620 -0.04045 2.88538 D3 0.91462 0.00063 -0.02496 -0.01665 -0.04162 0.87300 D4 0.93632 -0.00055 -0.02633 -0.03871 -0.06506 0.87127 D5 -1.15381 -0.00072 -0.01584 -0.04565 -0.06148 -1.21529 D6 3.11817 -0.00096 -0.01654 -0.04611 -0.06264 3.05552 D7 2.93406 -0.00053 -0.02954 -0.03091 -0.06047 2.87359 D8 0.84393 -0.00071 -0.01905 -0.03785 -0.05689 0.78704 D9 -1.16728 -0.00095 -0.01975 -0.03830 -0.05805 -1.22534 D10 -3.02009 -0.00040 0.02550 -0.03090 -0.00544 -3.02553 D11 1.06259 0.00057 0.02147 -0.00403 0.01739 1.07998 D12 -0.92452 -0.00034 0.02167 -0.01662 0.00508 -0.91944 D13 0.14919 -0.00076 0.02426 -0.04998 -0.02571 0.12348 D14 -3.04567 0.00054 0.00897 -0.00757 0.00139 -3.04428 D15 -1.84785 -0.00139 0.02546 -0.03729 -0.01183 -1.85968 D16 1.24047 -0.00009 0.01016 0.00512 0.01528 1.25575 D17 2.09487 -0.00051 0.02390 -0.04359 -0.01967 2.07520 D18 -1.10000 0.00079 0.00861 -0.00118 0.00744 -1.09256 D19 -0.28106 0.00040 0.16751 0.10134 0.26882 -0.01224 D20 2.91584 0.00003 0.16936 0.07894 0.24834 -3.11901 D21 1.81643 0.00108 0.16188 0.10984 0.27169 2.08811 D22 -1.26986 0.00071 0.16374 0.08745 0.25120 -1.01866 D23 -2.46087 0.00063 0.15566 0.10629 0.26192 -2.19895 D24 0.73603 0.00026 0.15751 0.08390 0.24144 0.97747 D25 -3.06522 -0.00120 0.00950 -0.04012 -0.03066 -3.09588 D26 0.09838 -0.00123 0.01466 -0.03296 -0.01834 0.08004 D27 0.01866 -0.00081 0.00725 -0.01684 -0.00955 0.00911 D28 -3.10092 -0.00084 0.01241 -0.00968 0.00277 -3.09815 D29 -3.09414 -0.00030 0.00178 -0.02578 -0.02404 -3.11818 D30 -0.01682 0.00042 -0.01229 0.00858 -0.00372 -0.02055 Item Value Threshold Converged? Maximum Force 0.004453 0.000450 NO RMS Force 0.001305 0.000300 NO Maximum Displacement 0.473620 0.001800 NO RMS Displacement 0.117579 0.001200 NO Predicted change in Energy=-9.824248D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.732229 1.451097 0.157139 2 6 0 0.607754 1.152690 0.843764 3 6 0 1.259926 2.299922 1.590156 4 1 0 1.314994 0.844658 0.075812 5 1 0 0.496214 0.303378 1.511991 6 6 0 0.808671 3.530185 1.703826 7 1 0 2.207272 2.042275 2.033921 8 1 0 1.370517 4.283751 2.223177 9 1 0 -0.144964 3.831188 1.315642 10 6 0 -1.940125 1.561477 1.068415 11 6 0 -1.940953 1.515493 2.383166 12 1 0 -0.637034 2.353509 -0.442304 13 1 0 -0.934613 0.646607 -0.546639 14 1 0 -2.878194 1.658482 0.548843 15 1 0 -1.039692 1.440937 2.956343 16 1 0 -2.856675 1.591946 2.938794 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.534945 0.000000 3 C 2.596676 1.516104 0.000000 4 H 2.136704 1.088495 2.100967 0.000000 5 H 2.159156 1.086416 2.139055 1.739539 0.000000 6 C 3.014834 2.536249 1.315332 3.181013 3.247571 7 H 3.537296 2.183184 1.077391 2.462648 2.494773 8 H 4.088274 3.505443 2.085312 4.054827 4.136855 9 H 2.711428 2.821986 2.096151 3.547959 3.590976 10 C 1.517109 2.590224 3.325334 3.477771 2.777646 11 C 2.533841 2.999548 3.389664 4.046614 2.857963 12 H 1.087540 2.155327 2.780688 2.521009 3.050665 13 H 1.087873 2.137344 3.480711 2.342521 2.530421 14 H 2.191256 3.534775 4.315068 4.297545 3.761726 15 H 2.816057 2.694467 2.809372 3.767964 2.395663 16 H 3.502957 4.072390 4.389358 5.114482 3.864976 6 7 8 9 10 6 C 0.000000 7 H 2.068555 0.000000 8 H 1.073899 2.400040 0.000000 9 H 1.072712 3.041241 1.823490 0.000000 10 C 3.440268 4.285355 4.438987 2.904361 0.000000 11 C 3.475761 4.196098 4.319107 3.118914 1.315555 12 H 2.842623 3.783996 3.854982 2.348626 2.146540 13 H 4.051994 4.298676 5.119993 3.772691 2.111028 14 H 4.293045 5.311752 5.267540 3.574798 1.076725 15 H 3.057810 3.428592 3.798452 3.034096 2.095133 16 H 4.326277 5.163830 5.062319 3.873268 2.083101 11 12 13 14 15 11 C 0.000000 12 H 3.222694 0.000000 13 H 3.217365 1.735787 0.000000 14 H 2.064850 2.547202 2.449791 0.000000 15 H 1.070682 3.541995 3.593450 3.037016 0.000000 16 H 1.073832 4.115654 4.090994 2.390973 1.823331 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 0.587593 -1.027769 0.504214 2 6 0 -0.563685 -1.027921 -0.510979 3 6 0 -1.617925 0.048773 -0.344004 4 1 0 -1.082515 -1.981127 -0.427105 5 1 0 -0.162826 -0.988232 -1.519956 6 6 0 -1.661510 0.978253 0.585655 7 1 0 -2.413247 -0.010702 -1.068365 8 1 0 -2.478609 1.672921 0.640826 9 1 0 -0.878130 1.107419 1.307002 10 6 0 1.640303 0.049139 0.320670 11 6 0 1.620216 1.027711 -0.558350 12 1 0 0.180101 -0.979308 1.511360 13 1 0 1.095645 -1.987218 0.434860 14 1 0 2.489121 -0.046429 0.976195 15 1 0 0.795613 1.187100 -1.222419 16 1 0 2.424894 1.736461 -0.615637 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2755561 2.6292431 2.1749260 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 224.0478292580 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= 7.71D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999490 0.027027 -0.011208 0.012782 Ang= 3.66 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=4723809. 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) = -231.687506270 A.U. after 12 cycles NFock= 12 Conv=0.81D-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 -0.002319577 -0.000517693 -0.000478480 2 6 0.003283720 0.000619429 0.000207913 3 6 -0.000016456 -0.001388715 -0.000701862 4 1 -0.000548080 -0.001146586 0.000131611 5 1 -0.000387487 0.000321172 0.000031678 6 6 -0.000812322 0.000419921 0.001490002 7 1 0.000242945 0.001143973 -0.000343001 8 1 -0.000312430 -0.000251895 0.000184757 9 1 0.001049261 0.000318956 -0.000909192 10 6 0.001415895 -0.000783271 -0.001330165 11 6 -0.001359572 0.002202333 -0.000011921 12 1 -0.001065621 0.000001397 0.001071523 13 1 0.000292053 0.000039620 0.000030034 14 1 -0.000013337 0.000739126 -0.000166590 15 1 0.000349205 -0.000755599 0.000567771 16 1 0.000201802 -0.000962167 0.000225920 ------------------------------------------------------------------- Cartesian Forces: Max 0.003283720 RMS 0.000959886 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002215786 RMS 0.000584754 Search for a local minimum. Step number 18 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 17 18 DE= -8.47D-04 DEPred=-9.82D-04 R= 8.62D-01 TightC=F SS= 1.41D+00 RLast= 6.56D-01 DXNew= 2.6159D+00 1.9686D+00 Trust test= 8.62D-01 RLast= 6.56D-01 DXMaxT set to 1.97D+00 ITU= 1 1 -1 1 1 1 1 1 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00132 0.00507 0.00574 0.01393 0.02325 Eigenvalues --- 0.02640 0.02775 0.03100 0.03891 0.04729 Eigenvalues --- 0.04923 0.05637 0.06513 0.10272 0.10914 Eigenvalues --- 0.12593 0.13634 0.15143 0.15819 0.15992 Eigenvalues --- 0.16150 0.16365 0.17079 0.19647 0.22497 Eigenvalues --- 0.23434 0.25005 0.28461 0.36925 0.37181 Eigenvalues --- 0.37224 0.37232 0.37241 0.37257 0.37274 Eigenvalues --- 0.37349 0.37731 0.38436 0.42425 0.47064 Eigenvalues --- 0.54122 0.70662 RFO step: Lambda=-6.82507466D-04 EMin= 1.32076461D-03 Quartic linear search produced a step of 0.12449. Iteration 1 RMS(Cart)= 0.07946227 RMS(Int)= 0.00260010 Iteration 2 RMS(Cart)= 0.00324728 RMS(Int)= 0.00011359 Iteration 3 RMS(Cart)= 0.00000554 RMS(Int)= 0.00011351 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00011351 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90063 0.00222 0.00098 0.01916 0.02015 2.92077 R2 2.86692 -0.00095 0.00010 -0.00549 -0.00541 2.86151 R3 2.05515 -0.00068 -0.00007 -0.00381 -0.00387 2.05128 R4 2.05578 -0.00010 0.00040 0.00193 0.00233 2.05811 R5 2.86502 0.00011 -0.00115 -0.00357 -0.00471 2.86031 R6 2.05696 -0.00012 0.00070 0.00293 0.00363 2.06059 R7 2.05303 -0.00019 0.00029 -0.00075 -0.00046 2.05257 R8 2.48562 0.00055 -0.00019 -0.00044 -0.00064 2.48498 R9 2.03597 -0.00020 0.00003 -0.00108 -0.00105 2.03492 R10 2.02937 -0.00025 -0.00015 -0.00213 -0.00228 2.02710 R11 2.02713 -0.00051 0.00003 -0.00028 -0.00025 2.02688 R12 2.48604 0.00086 0.00055 0.00315 0.00372 2.48975 R13 2.03472 0.00016 0.00008 0.00129 0.00136 2.03608 R14 2.02330 0.00065 0.00017 0.00431 0.00448 2.02778 R15 2.02925 -0.00012 -0.00010 -0.00156 -0.00166 2.02759 A1 2.02696 0.00148 0.00095 0.00386 0.00456 2.03152 A2 1.90865 -0.00035 -0.00178 -0.00687 -0.00885 1.89981 A3 1.88392 -0.00060 -0.00013 0.00381 0.00346 1.88738 A4 1.91814 -0.00099 -0.00135 -0.02726 -0.02866 1.88949 A5 1.86949 -0.00015 0.00119 0.01610 0.01731 1.88680 A6 1.84764 0.00057 0.00133 0.01273 0.01423 1.86188 A7 2.03604 -0.00033 -0.00068 -0.01986 -0.02062 2.01542 A8 1.88245 -0.00002 0.00094 0.01073 0.01179 1.89424 A9 1.91505 -0.00030 0.00105 -0.00362 -0.00277 1.91228 A10 1.85665 0.00067 -0.00055 0.02539 0.02494 1.88158 A11 1.91018 0.00020 -0.00006 -0.00403 -0.00430 1.90588 A12 1.85399 -0.00019 -0.00077 -0.00647 -0.00722 1.84677 A13 2.21771 0.00027 0.00061 -0.00367 -0.00315 2.21456 A14 1.98238 0.00087 -0.00119 0.01134 0.01006 1.99244 A15 2.08259 -0.00114 0.00068 -0.00705 -0.00646 2.07613 A16 2.11605 -0.00007 0.00044 0.00340 0.00373 2.11977 A17 2.13669 0.00021 -0.00077 -0.00070 -0.00159 2.13510 A18 2.02998 -0.00011 0.00029 -0.00185 -0.00168 2.02830 A19 1.99364 -0.00067 -0.00067 -0.00806 -0.00870 1.98494 A20 2.07699 -0.00043 -0.00038 -0.00549 -0.00584 2.07115 A21 2.13757 0.00012 -0.00007 0.00209 0.00166 2.13923 A22 2.11199 0.00032 0.00031 0.00554 0.00550 2.11748 A23 2.03284 -0.00043 -0.00014 -0.00590 -0.00640 2.02645 A24 4.07064 -0.00109 -0.00106 -0.01354 -0.01454 4.05609 A25 3.11220 -0.00003 -0.00167 0.00265 0.00091 3.11311 D1 -1.31125 0.00031 -0.00548 -0.00862 -0.01416 -1.32541 D2 2.88538 -0.00033 -0.00504 -0.03669 -0.04172 2.84366 D3 0.87300 0.00006 -0.00518 -0.03300 -0.03814 0.83486 D4 0.87127 -0.00019 -0.00810 -0.04841 -0.05653 0.81474 D5 -1.21529 -0.00083 -0.00765 -0.07647 -0.08409 -1.29938 D6 3.05552 -0.00044 -0.00780 -0.07278 -0.08052 2.97500 D7 2.87359 -0.00002 -0.00753 -0.03491 -0.04250 2.83109 D8 0.78704 -0.00066 -0.00708 -0.06297 -0.07006 0.71697 D9 -1.22534 -0.00027 -0.00723 -0.05929 -0.06649 -1.29183 D10 -3.02553 -0.00042 -0.00068 -0.06755 -0.06822 -3.09375 D11 1.07998 -0.00025 0.00217 -0.03809 -0.03608 1.04390 D12 -0.91944 -0.00034 0.00063 -0.04800 -0.04733 -0.96677 D13 0.12348 -0.00042 -0.00320 -0.08344 -0.08662 0.03686 D14 -3.04428 0.00030 0.00017 -0.02638 -0.02625 -3.07053 D15 -1.85968 -0.00092 -0.00147 -0.07633 -0.07782 -1.93750 D16 1.25575 -0.00019 0.00190 -0.01927 -0.01745 1.23830 D17 2.07520 -0.00011 -0.00245 -0.07558 -0.07788 1.99732 D18 -1.09256 0.00061 0.00093 -0.01852 -0.01751 -1.11006 D19 -0.01224 -0.00027 0.03346 -0.09464 -0.06106 -0.07330 D20 -3.11901 -0.00030 0.03091 -0.11569 -0.08474 3.07944 D21 2.08811 0.00000 0.03382 -0.07430 -0.04047 2.04764 D22 -1.01866 -0.00003 0.03127 -0.09535 -0.06415 -1.08280 D23 -2.19895 0.00023 0.03261 -0.07057 -0.03797 -2.23692 D24 0.97747 0.00020 0.03006 -0.09162 -0.06165 0.91582 D25 -3.09588 -0.00035 -0.00382 -0.04096 -0.04472 -3.14060 D26 0.08004 -0.00117 -0.00228 -0.07198 -0.07421 0.00584 D27 0.00911 -0.00028 -0.00119 -0.01850 -0.01974 -0.01063 D28 -3.09815 -0.00109 0.00034 -0.04952 -0.04923 3.13581 D29 -3.11818 0.00000 -0.00299 -0.02687 -0.02999 3.13501 D30 -0.02055 0.00040 -0.00046 0.02160 0.02121 0.00066 Item Value Threshold Converged? Maximum Force 0.002216 0.000450 NO RMS Force 0.000585 0.000300 NO Maximum Displacement 0.342196 0.001800 NO RMS Displacement 0.079337 0.001200 NO Predicted change in Energy=-3.844756D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.735226 1.469222 0.177066 2 6 0 0.617508 1.154995 0.855500 3 6 0 1.264411 2.312709 1.585039 4 1 0 1.315852 0.809541 0.092617 5 1 0 0.495030 0.323145 1.543099 6 6 0 0.835400 3.554877 1.631789 7 1 0 2.174452 2.055767 2.100186 8 1 0 1.366257 4.310232 2.177960 9 1 0 -0.060713 3.871378 1.134560 10 6 0 -1.937973 1.575788 1.090845 11 6 0 -1.964771 1.448512 2.401930 12 1 0 -0.643349 2.399827 -0.374135 13 1 0 -0.935664 0.689794 -0.556739 14 1 0 -2.864683 1.749333 0.569326 15 1 0 -1.080791 1.268598 2.983010 16 1 0 -2.884871 1.513877 2.949995 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.545607 0.000000 3 C 2.586969 1.513609 0.000000 4 H 2.156208 1.090418 2.118840 0.000000 5 H 2.166350 1.086172 2.133559 1.736153 0.000000 6 C 2.988820 2.531706 1.314996 3.183826 3.250817 7 H 3.536758 2.187398 1.076834 2.514081 2.476446 8 H 4.060929 3.502149 2.086150 4.075050 4.130248 9 H 2.672474 2.813645 2.094835 3.515028 3.614653 10 C 1.514248 2.600565 3.323032 3.488692 2.773654 11 C 2.542092 3.024196 3.441186 4.062474 2.838074 12 H 1.085490 2.156703 2.735964 2.566191 3.047016 13 H 1.089106 2.150156 3.472951 2.346343 2.567224 14 H 2.183327 3.544120 4.289345 4.311303 3.777555 15 H 2.834253 2.724596 2.923091 3.782724 2.334617 16 H 3.508861 4.096628 4.440470 5.129013 3.849796 6 7 8 9 10 6 C 0.000000 7 H 2.063925 0.000000 8 H 1.072694 2.396214 0.000000 9 H 1.072581 3.037243 1.821407 0.000000 10 C 3.449784 4.261595 4.424584 2.965763 0.000000 11 C 3.587596 4.194398 4.397198 3.331958 1.317521 12 H 2.746738 3.765720 3.768468 2.186570 2.121617 13 H 4.016842 4.312534 5.087729 3.707898 2.122296 14 H 4.251992 5.275445 5.200650 3.561574 1.077446 15 H 3.274852 3.463470 3.985936 3.351387 2.099861 16 H 4.443396 5.158738 5.146623 4.102376 2.087316 11 12 13 14 15 11 C 0.000000 12 H 3.218337 0.000000 13 H 3.223109 1.744421 0.000000 14 H 2.063680 2.499517 2.472197 0.000000 15 H 1.073053 3.569518 3.589693 3.039613 0.000000 16 H 1.072955 4.105992 4.095815 2.392370 1.820977 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 0.553569 -1.009708 0.521806 2 6 0 -0.575165 -1.010468 -0.534064 3 6 0 -1.614040 0.079106 -0.377284 4 1 0 -1.089895 -1.970760 -0.490437 5 1 0 -0.142830 -0.951325 -1.528729 6 6 0 -1.692194 0.961143 0.594888 7 1 0 -2.355873 0.096301 -1.157643 8 1 0 -2.470409 1.698993 0.620024 9 1 0 -0.985959 0.989759 1.401637 10 6 0 1.625986 0.047044 0.360108 11 6 0 1.701800 0.979525 -0.567574 12 1 0 0.112025 -0.898199 1.507145 13 1 0 1.035297 -1.986318 0.503866 14 1 0 2.415080 -0.020691 1.090610 15 1 0 0.954736 1.099450 -1.328466 16 1 0 2.528095 1.662933 -0.605288 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3209324 2.5485974 2.1713799 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 223.5134801209 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= 7.91D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999920 0.000267 0.010207 0.007417 Ang= 1.45 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=4723781. 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) = -231.687277713 A.U. after 11 cycles NFock= 11 Conv=0.40D-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 0.003965254 -0.000455731 0.001261631 2 6 -0.002103273 0.000029018 -0.002240242 3 6 0.000946407 -0.001007717 0.001661628 4 1 -0.001577646 0.001153771 0.000694293 5 1 -0.000450856 0.000324290 0.000138623 6 6 -0.000684347 0.000616021 -0.001336424 7 1 0.000075458 0.000024311 0.000399740 8 1 0.000795726 0.000302357 -0.000282985 9 1 -0.000195715 0.000335453 0.001885018 10 6 -0.001598414 -0.002723138 0.002160945 11 6 0.002022617 -0.001644074 -0.002361575 12 1 0.000026253 -0.001171242 -0.002670721 13 1 -0.000646644 0.001509595 0.001054600 14 1 0.000151232 0.000838518 0.000159751 15 1 -0.000308200 0.001137499 -0.000415563 16 1 -0.000417852 0.000731070 -0.000108719 ------------------------------------------------------------------- Cartesian Forces: Max 0.003965254 RMS 0.001338035 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004906483 RMS 0.001208657 Search for a local minimum. Step number 19 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 19 18 DE= 2.29D-04 DEPred=-3.84D-04 R=-5.94D-01 Trust test=-5.94D-01 RLast= 3.13D-01 DXMaxT set to 9.84D-01 ITU= -1 1 1 -1 1 1 1 1 1 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00155 0.00533 0.00837 0.01544 0.02323 Eigenvalues --- 0.02661 0.02840 0.03308 0.04098 0.04852 Eigenvalues --- 0.04991 0.05583 0.06537 0.10291 0.10700 Eigenvalues --- 0.12905 0.13536 0.15460 0.15925 0.15990 Eigenvalues --- 0.16084 0.16243 0.17135 0.20953 0.22507 Eigenvalues --- 0.24030 0.26642 0.28474 0.37115 0.37180 Eigenvalues --- 0.37221 0.37235 0.37241 0.37250 0.37273 Eigenvalues --- 0.37350 0.37742 0.38434 0.42488 0.46958 Eigenvalues --- 0.54298 0.71116 RFO step: Lambda=-1.87757411D-04 EMin= 1.55275545D-03 Quartic linear search produced a step of -0.62965. Iteration 1 RMS(Cart)= 0.07393806 RMS(Int)= 0.00328542 Iteration 2 RMS(Cart)= 0.00423724 RMS(Int)= 0.00004522 Iteration 3 RMS(Cart)= 0.00000808 RMS(Int)= 0.00004485 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004485 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92077 -0.00275 -0.01269 0.00242 -0.01027 2.91051 R2 2.86151 -0.00034 0.00340 -0.00163 0.00178 2.86329 R3 2.05128 0.00035 0.00244 -0.00105 0.00139 2.05267 R4 2.05811 -0.00167 -0.00147 -0.00221 -0.00368 2.05443 R5 2.86031 0.00173 0.00297 0.00092 0.00389 2.86420 R6 2.06059 -0.00186 -0.00229 -0.00226 -0.00455 2.05604 R7 2.05257 -0.00011 0.00029 0.00014 0.00043 2.05299 R8 2.48498 0.00122 0.00040 0.00133 0.00173 2.48671 R9 2.03492 0.00025 0.00066 0.00005 0.00071 2.03564 R10 2.02710 0.00046 0.00143 0.00001 0.00144 2.02854 R11 2.02688 -0.00061 0.00016 -0.00182 -0.00166 2.02522 R12 2.48975 -0.00292 -0.00234 -0.00211 -0.00445 2.48530 R13 2.03608 -0.00007 -0.00086 0.00035 -0.00050 2.03557 R14 2.02778 -0.00067 -0.00282 0.00095 -0.00187 2.02591 R15 2.02759 0.00035 0.00104 -0.00004 0.00100 2.02860 A1 2.03152 -0.00183 -0.00287 0.00252 -0.00032 2.03120 A2 1.89981 0.00121 0.00557 0.00406 0.00963 1.90944 A3 1.88738 0.00095 -0.00218 0.00132 -0.00080 1.88659 A4 1.88949 0.00126 0.01804 -0.00254 0.01546 1.90495 A5 1.88680 -0.00029 -0.01090 -0.00415 -0.01504 1.87176 A6 1.86188 -0.00133 -0.00896 -0.00161 -0.01061 1.85127 A7 2.01542 0.00491 0.01298 0.00684 0.01988 2.03530 A8 1.89424 -0.00226 -0.00742 -0.00261 -0.01006 1.88417 A9 1.91228 -0.00117 0.00174 -0.00510 -0.00329 1.90899 A10 1.88158 -0.00086 -0.01570 0.00734 -0.00837 1.87322 A11 1.90588 -0.00193 0.00271 -0.00450 -0.00170 1.90418 A12 1.84677 0.00105 0.00455 -0.00252 0.00197 1.84874 A13 2.21456 0.00215 0.00198 0.00745 0.00945 2.22401 A14 1.99244 -0.00093 -0.00634 0.00011 -0.00621 1.98624 A15 2.07613 -0.00122 0.00407 -0.00754 -0.00344 2.07268 A16 2.11977 -0.00098 -0.00235 -0.00302 -0.00529 2.11449 A17 2.13510 0.00142 0.00100 0.00416 0.00523 2.14033 A18 2.02830 -0.00044 0.00106 -0.00107 0.00006 2.02836 A19 1.98494 0.00096 0.00548 -0.00053 0.00494 1.98988 A20 2.07115 0.00085 0.00368 -0.00069 0.00298 2.07413 A21 2.13923 0.00002 -0.00105 0.00123 0.00034 2.13957 A22 2.11748 -0.00040 -0.00346 -0.00062 -0.00393 2.11355 A23 2.02645 0.00038 0.00403 -0.00067 0.00351 2.02996 A24 4.05609 0.00181 0.00916 -0.00122 0.00792 4.06401 A25 3.11311 0.00076 -0.00058 0.00476 0.00423 3.11734 D1 -1.32541 -0.00028 0.00891 -0.02965 -0.02074 -1.34615 D2 2.84366 -0.00077 0.02627 -0.04185 -0.01558 2.82808 D3 0.83486 -0.00015 0.02402 -0.03469 -0.01071 0.82415 D4 0.81474 0.00105 0.03560 -0.02793 0.00769 0.82242 D5 -1.29938 0.00056 0.05295 -0.04013 0.01285 -1.28653 D6 2.97500 0.00118 0.05070 -0.03296 0.01772 2.99272 D7 2.83109 0.00062 0.02676 -0.02699 -0.00021 2.83088 D8 0.71697 0.00013 0.04412 -0.03919 0.00495 0.72192 D9 -1.29183 0.00075 0.04187 -0.03203 0.00982 -1.28201 D10 -3.09375 0.00042 0.04296 -0.00828 0.03469 -3.05906 D11 1.04390 -0.00089 0.02272 -0.01341 0.00934 1.05324 D12 -0.96677 0.00017 0.02980 -0.00806 0.02175 -0.94502 D13 0.03686 0.00074 0.05454 -0.00457 0.04996 0.08682 D14 -3.07053 -0.00005 0.01653 0.00867 0.02522 -3.04531 D15 -1.93750 0.00042 0.04900 -0.01153 0.03746 -1.90004 D16 1.23830 -0.00037 0.01099 0.00171 0.01272 1.25102 D17 1.99732 0.00046 0.04903 -0.00240 0.04658 2.04391 D18 -1.11006 -0.00033 0.01102 0.01084 0.02184 -1.08822 D19 -0.07330 0.00065 0.03845 0.08884 0.12724 0.05394 D20 3.07944 0.00075 0.05336 0.08728 0.14063 -3.06311 D21 2.04764 0.00035 0.02548 0.09559 0.12106 2.16870 D22 -1.08280 0.00045 0.04039 0.09403 0.13445 -0.94836 D23 -2.23692 0.00014 0.02391 0.09421 0.11811 -2.11881 D24 0.91582 0.00024 0.03882 0.09264 0.13150 1.04732 D25 -3.14060 0.00067 0.02816 -0.00053 0.02760 -3.11300 D26 0.00584 0.00140 0.04672 -0.01914 0.02755 0.03339 D27 -0.01063 0.00058 0.01243 0.00115 0.01362 0.00298 D28 3.13581 0.00130 0.03099 -0.01746 0.01357 -3.13381 D29 3.13501 0.00040 0.01889 0.00332 0.02228 -3.12590 D30 0.00066 0.00014 -0.01335 0.01232 -0.00110 -0.00043 Item Value Threshold Converged? Maximum Force 0.004906 0.000450 NO RMS Force 0.001209 0.000300 NO Maximum Displacement 0.378364 0.001800 NO RMS Displacement 0.074526 0.001200 NO Predicted change in Energy=-2.125453D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.731591 1.452699 0.164389 2 6 0 0.611583 1.155643 0.857045 3 6 0 1.282052 2.316363 1.564470 4 1 0 1.305264 0.792128 0.101778 5 1 0 0.481353 0.337966 1.560396 6 6 0 0.821869 3.541224 1.704349 7 1 0 2.252556 2.078294 1.966751 8 1 0 1.396638 4.296461 2.205919 9 1 0 -0.137494 3.843856 1.334781 10 6 0 -1.944233 1.562754 1.066158 11 6 0 -1.966426 1.490207 2.379133 12 1 0 -0.641179 2.361580 -0.423531 13 1 0 -0.929390 0.653475 -0.545565 14 1 0 -2.873747 1.690802 0.537079 15 1 0 -1.076599 1.377302 2.966311 16 1 0 -2.889787 1.556838 2.922583 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540173 0.000000 3 C 2.600173 1.515668 0.000000 4 H 2.142208 1.088009 2.112652 0.000000 5 H 2.159329 1.086397 2.134289 1.735701 0.000000 6 C 3.024343 2.540304 1.315910 3.218608 3.224521 7 H 3.541893 2.185297 1.077212 2.455546 2.516153 8 H 4.096850 3.507208 2.084556 4.088533 4.113894 9 H 2.727710 2.831226 2.097881 3.593730 3.567232 10 C 1.515190 2.596472 3.350396 3.476079 2.761856 11 C 2.536003 3.012444 3.449466 4.046926 2.826590 12 H 1.086227 2.159530 2.766407 2.554950 3.048124 13 H 1.087160 2.143382 3.479643 2.330655 2.554371 14 H 2.187332 3.540664 4.326375 4.296654 3.759527 15 H 2.824090 2.710737 2.900039 3.771107 2.341801 16 H 3.503753 4.084972 4.452593 5.112746 3.834812 6 7 8 9 10 6 C 0.000000 7 H 2.062979 0.000000 8 H 1.073459 2.389573 0.000000 9 H 1.071702 3.037916 1.821344 0.000000 10 C 3.460195 4.323180 4.464709 2.922309 0.000000 11 C 3.526556 4.279686 4.383522 3.158374 1.315165 12 H 2.839004 3.763960 3.848437 2.354253 2.134303 13 H 4.058092 4.297280 5.123710 3.786995 2.110532 14 H 4.294666 5.336018 5.273582 3.571981 1.077180 15 H 3.143133 3.545952 3.900844 3.102853 2.097085 16 H 4.381583 5.256350 5.137370 3.914930 2.083368 11 12 13 14 15 11 C 0.000000 12 H 3.220326 0.000000 13 H 3.213941 1.736542 0.000000 14 H 2.063160 2.521324 2.455339 0.000000 15 H 1.072063 3.556603 3.588714 3.037958 0.000000 16 H 1.073486 4.111001 4.085005 2.389316 1.822580 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 0.579224 -1.018320 0.513896 2 6 0 -0.567978 -1.018951 -0.513752 3 6 0 -1.639878 0.037683 -0.335423 4 1 0 -1.058492 -1.989049 -0.468258 5 1 0 -0.154677 -0.940589 -1.515401 6 6 0 -1.676569 0.995461 0.566207 7 1 0 -2.457948 -0.051258 -1.030574 8 1 0 -2.503209 1.678351 0.617595 9 1 0 -0.893753 1.144927 1.282728 10 6 0 1.642755 0.045955 0.334954 11 6 0 1.663411 1.004172 -0.565629 12 1 0 0.166163 -0.944275 1.515788 13 1 0 1.077431 -1.983334 0.464348 14 1 0 2.466803 -0.037686 1.023623 15 1 0 0.869242 1.151227 -1.270604 16 1 0 2.482645 1.695685 -0.620763 --------------------------------------------------------------------- Rotational constants (GHZ): 5.3176918 2.5768469 2.1483840 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 223.5230007774 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= 7.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.005075 0.003016 0.002643 Ang= 0.74 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999952 0.004802 -0.007152 -0.004715 Ang= 1.13 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687676711 A.U. after 11 cycles NFock= 11 Conv=0.27D-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 -0.000108698 0.000572304 0.000790180 2 6 0.000047126 0.000040699 -0.000291040 3 6 0.000348286 -0.000324885 -0.000360750 4 1 -0.000055456 0.000409568 0.000196264 5 1 -0.000093972 -0.000089849 0.000085312 6 6 0.000065254 -0.000116236 -0.001014377 7 1 -0.000148392 -0.000109041 0.000374854 8 1 -0.000059040 -0.000072804 0.000327344 9 1 -0.000540590 -0.000201561 0.000183554 10 6 0.000109054 -0.000520806 -0.000949006 11 6 0.000052732 0.000037026 0.000876396 12 1 0.000099795 0.000150642 -0.000245807 13 1 0.000183421 -0.000232561 -0.000085543 14 1 0.000104415 0.000334461 -0.000066618 15 1 -0.000039335 -0.000004291 -0.000015821 16 1 0.000035399 0.000127334 0.000195056 ------------------------------------------------------------------- Cartesian Forces: Max 0.001014377 RMS 0.000343848 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001512186 RMS 0.000387257 Search for a local minimum. Step number 20 out of a maximum of 80 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 19 18 20 DE= -1.70D-04 DEPred=-2.13D-04 R= 8.02D-01 TightC=F SS= 1.41D+00 RLast= 2.64D-01 DXNew= 1.6554D+00 7.9118D-01 Trust test= 8.02D-01 RLast= 2.64D-01 DXMaxT set to 9.84D-01 ITU= 1 -1 1 1 -1 1 1 1 1 1 1 1 0 1 0 1 1 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00200 0.00525 0.00850 0.01480 0.02350 Eigenvalues --- 0.02608 0.03010 0.03411 0.04007 0.04807 Eigenvalues --- 0.04975 0.05665 0.06626 0.10338 0.10700 Eigenvalues --- 0.12883 0.13610 0.15646 0.15799 0.15961 Eigenvalues --- 0.16015 0.16210 0.17155 0.20992 0.23028 Eigenvalues --- 0.26167 0.27485 0.29078 0.36952 0.37188 Eigenvalues --- 0.37219 0.37229 0.37249 0.37263 0.37288 Eigenvalues --- 0.37439 0.37797 0.38536 0.43271 0.46940 Eigenvalues --- 0.54652 0.71223 RFO step: Lambda=-4.80211531D-05 EMin= 1.99815348D-03 Quartic linear search produced a step of -0.18720. Iteration 1 RMS(Cart)= 0.01480958 RMS(Int)= 0.00012228 Iteration 2 RMS(Cart)= 0.00014651 RMS(Int)= 0.00000676 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000676 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91051 -0.00052 -0.00185 0.00096 -0.00089 2.90961 R2 2.86329 -0.00016 0.00068 -0.00116 -0.00048 2.86281 R3 2.05267 0.00027 0.00046 0.00003 0.00049 2.05316 R4 2.05443 0.00019 0.00025 0.00016 0.00041 2.05485 R5 2.86420 -0.00101 0.00015 -0.00153 -0.00138 2.86282 R6 2.05604 -0.00031 0.00017 -0.00082 -0.00065 2.05539 R7 2.05299 0.00013 0.00001 0.00011 0.00011 2.05311 R8 2.48671 -0.00023 -0.00020 0.00009 -0.00011 2.48660 R9 2.03564 0.00003 0.00006 -0.00006 0.00000 2.03564 R10 2.02854 0.00007 0.00016 -0.00003 0.00012 2.02867 R11 2.02522 0.00036 0.00036 0.00033 0.00069 2.02591 R12 2.48530 0.00101 0.00014 0.00152 0.00166 2.48696 R13 2.03557 -0.00002 -0.00016 0.00010 -0.00006 2.03551 R14 2.02591 -0.00004 -0.00049 0.00024 -0.00025 2.02566 R15 2.02860 0.00008 0.00012 0.00004 0.00016 2.02875 A1 2.03120 -0.00027 -0.00079 0.00060 -0.00019 2.03101 A2 1.90944 0.00013 -0.00015 0.00005 -0.00009 1.90935 A3 1.88659 0.00001 -0.00050 -0.00085 -0.00134 1.88525 A4 1.90495 -0.00001 0.00247 -0.00217 0.00029 1.90524 A5 1.87176 0.00025 -0.00042 0.00238 0.00196 1.87372 A6 1.85127 -0.00010 -0.00068 0.00001 -0.00067 1.85060 A7 2.03530 -0.00137 0.00014 -0.00420 -0.00406 2.03124 A8 1.88417 0.00050 -0.00032 0.00193 0.00162 1.88579 A9 1.90899 0.00032 0.00113 -0.00125 -0.00011 1.90888 A10 1.87322 0.00032 -0.00310 0.00340 0.00031 1.87352 A11 1.90418 0.00042 0.00112 -0.00044 0.00068 1.90486 A12 1.84874 -0.00008 0.00098 0.00117 0.00215 1.85089 A13 2.22401 -0.00151 -0.00118 -0.00427 -0.00545 2.21856 A14 1.98624 0.00077 -0.00072 0.00424 0.00351 1.98975 A15 2.07268 0.00075 0.00185 0.00019 0.00205 2.07473 A16 2.11449 0.00006 0.00029 -0.00004 0.00024 2.11472 A17 2.14033 -0.00024 -0.00068 -0.00017 -0.00087 2.13946 A18 2.02836 0.00018 0.00030 0.00016 0.00044 2.02880 A19 1.98988 -0.00004 0.00070 -0.00134 -0.00063 1.98925 A20 2.07413 0.00018 0.00054 0.00003 0.00056 2.07469 A21 2.13957 -0.00011 -0.00037 -0.00024 -0.00059 2.13898 A22 2.11355 0.00024 -0.00029 0.00167 0.00139 2.11494 A23 2.02996 -0.00013 0.00054 -0.00135 -0.00079 2.02917 A24 4.06401 0.00014 0.00124 -0.00131 -0.00007 4.06394 A25 3.11734 0.00050 -0.00096 0.00497 0.00401 3.12135 D1 -1.34615 0.00023 0.00653 0.00787 0.01440 -1.33176 D2 2.82808 0.00035 0.01073 0.00476 0.01548 2.84356 D3 0.82415 0.00001 0.00915 0.00298 0.01212 0.83627 D4 0.82242 0.00012 0.00914 0.00543 0.01457 0.83700 D5 -1.28653 0.00025 0.01334 0.00232 0.01566 -1.27088 D6 2.99272 -0.00010 0.01176 0.00054 0.01230 3.00502 D7 2.83088 0.00008 0.00800 0.00501 0.01301 2.84389 D8 0.72192 0.00020 0.01219 0.00190 0.01409 0.73601 D9 -1.28201 -0.00014 0.01061 0.00012 0.01073 -1.27127 D10 -3.05906 -0.00001 0.00628 -0.01364 -0.00736 -3.06642 D11 1.05324 0.00002 0.00501 -0.01234 -0.00733 1.04591 D12 -0.94502 0.00001 0.00479 -0.01251 -0.00772 -0.95274 D13 0.08682 -0.00001 0.00686 -0.01202 -0.00516 0.08166 D14 -3.04531 -0.00011 0.00019 -0.00637 -0.00617 -3.05148 D15 -1.90004 0.00016 0.00756 -0.01278 -0.00523 -1.90527 D16 1.25102 0.00006 0.00089 -0.00713 -0.00624 1.24478 D17 2.04391 -0.00013 0.00586 -0.01267 -0.00682 2.03709 D18 -1.08822 -0.00023 -0.00081 -0.00701 -0.00783 -1.09605 D19 0.05394 0.00000 -0.01239 -0.01227 -0.02466 0.02928 D20 -3.06311 -0.00022 -0.01046 -0.02015 -0.03061 -3.09372 D21 2.16870 -0.00002 -0.01509 -0.00992 -0.02501 2.14369 D22 -0.94836 -0.00024 -0.01316 -0.01780 -0.03096 -0.97932 D23 -2.11881 0.00026 -0.01500 -0.00699 -0.02199 -2.14080 D24 1.04732 0.00004 -0.01308 -0.01487 -0.02794 1.01938 D25 -3.11300 -0.00040 0.00321 -0.01376 -0.01055 -3.12356 D26 0.03339 0.00026 0.00873 -0.00139 0.00734 0.04073 D27 0.00298 -0.00017 0.00115 -0.00549 -0.00434 -0.00136 D28 -3.13381 0.00049 0.00668 0.00688 0.01356 -3.12025 D29 -3.12590 -0.00003 0.00144 0.00013 0.00158 -3.12432 D30 -0.00043 0.00021 -0.00377 0.00624 0.00247 0.00203 Item Value Threshold Converged? Maximum Force 0.001512 0.000450 NO RMS Force 0.000387 0.000300 NO Maximum Displacement 0.056500 0.001800 NO RMS Displacement 0.014792 0.001200 NO Predicted change in Energy=-3.297744D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.730176 1.453065 0.163595 2 6 0 0.614178 1.153150 0.851667 3 6 0 1.276290 2.311471 1.569258 4 1 0 1.309830 0.801296 0.093190 5 1 0 0.486683 0.328837 1.547831 6 6 0 0.813555 3.536902 1.694384 7 1 0 2.235533 2.071511 1.996650 8 1 0 1.373623 4.292008 2.212643 9 1 0 -0.141331 3.835561 1.309260 10 6 0 -1.938842 1.568173 1.069634 11 6 0 -1.956901 1.494692 2.383498 12 1 0 -0.638975 2.360848 -0.426377 13 1 0 -0.931057 0.653228 -0.545136 14 1 0 -2.868729 1.705339 0.543570 15 1 0 -1.065639 1.374413 2.966784 16 1 0 -2.877173 1.567099 2.931595 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539701 0.000000 3 C 2.595892 1.514938 0.000000 4 H 2.142751 1.087667 2.111996 0.000000 5 H 2.158876 1.086457 2.134192 1.736884 0.000000 6 C 3.011445 2.536178 1.315850 3.208372 3.228003 7 H 3.540903 2.187045 1.077214 2.468507 2.509348 8 H 4.084626 3.504490 2.084693 4.084265 4.115260 9 H 2.708427 2.824096 2.097641 3.576514 3.570495 10 C 1.514936 2.595701 3.337543 3.477846 2.765465 11 C 2.536644 3.012242 3.432731 4.049425 2.833490 12 H 1.086487 2.159241 2.766448 2.549508 3.048552 13 H 1.087378 2.142132 3.477472 2.334728 2.548671 14 H 2.186649 3.539841 4.312843 4.298894 3.763255 15 H 2.824286 2.710066 2.883711 3.772115 2.348694 16 H 3.504915 4.084970 4.434108 5.116052 3.842346 6 7 8 9 10 6 C 0.000000 7 H 2.064160 0.000000 8 H 1.073524 2.391683 0.000000 9 H 1.072066 3.038726 1.821958 0.000000 10 C 3.441206 4.305591 4.438262 2.903363 0.000000 11 C 3.510118 4.249573 4.352764 3.151183 1.316042 12 H 2.826760 3.770618 3.839838 2.331279 2.134487 13 H 4.046566 4.301103 5.114452 3.766921 2.111927 14 H 4.270622 5.319681 5.241585 3.544408 1.077147 15 H 3.134762 3.510675 3.876994 3.107890 2.097428 16 H 4.362602 5.221907 5.100126 3.906754 2.085034 11 12 13 14 15 11 C 0.000000 12 H 3.222197 0.000000 13 H 3.215170 1.736486 0.000000 14 H 2.064252 2.518391 2.459023 0.000000 15 H 1.071931 3.559302 3.587729 3.038521 0.000000 16 H 1.073570 4.112851 4.087810 2.392037 1.822093 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 0.575087 -1.021513 0.511919 2 6 0 -0.572826 -1.021732 -0.514226 3 6 0 -1.632487 0.046674 -0.339109 4 1 0 -1.072767 -1.986190 -0.460375 5 1 0 -0.159943 -0.953019 -1.516820 6 6 0 -1.662767 0.992642 0.575051 7 1 0 -2.440697 -0.017302 -1.048400 8 1 0 -2.473634 1.694637 0.621429 9 1 0 -0.881282 1.122709 1.297332 10 6 0 1.636493 0.044678 0.333914 11 6 0 1.656269 1.003590 -0.567232 12 1 0 0.162757 -0.950365 1.514603 13 1 0 1.072994 -1.986791 0.459770 14 1 0 2.457656 -0.035271 1.026407 15 1 0 0.863572 1.146985 -1.274414 16 1 0 2.472733 1.698573 -0.621441 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2985546 2.5963436 2.1630117 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 223.7513287180 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001140 -0.000632 0.001286 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=4723737. 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) = -231.687708486 A.U. after 10 cycles NFock= 10 Conv=0.52D-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 0.000156806 0.000126703 0.000235518 2 6 -0.000012971 0.000201867 -0.000054069 3 6 0.000011092 -0.000062590 0.000036339 4 1 -0.000046104 0.000048152 -0.000013367 5 1 -0.000008813 -0.000048750 -0.000003995 6 6 -0.000216989 -0.000078480 0.000319626 7 1 -0.000031774 0.000007006 -0.000046259 8 1 0.000106785 0.000079904 -0.000165316 9 1 0.000102059 -0.000015091 -0.000072437 10 6 -0.000090774 -0.000277207 0.000141866 11 6 0.000050381 -0.000178911 -0.000253607 12 1 -0.000001395 -0.000011635 -0.000129079 13 1 -0.000045003 -0.000116531 0.000013362 14 1 0.000008187 0.000177494 0.000023950 15 1 0.000015389 0.000017949 -0.000009624 16 1 0.000003125 0.000130120 -0.000022908 ------------------------------------------------------------------- Cartesian Forces: Max 0.000319626 RMS 0.000117166 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000285330 RMS 0.000066132 Search for a local minimum. Step number 21 out of a maximum of 80 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 19 18 20 21 DE= -3.18D-05 DEPred=-3.30D-05 R= 9.64D-01 TightC=F SS= 1.41D+00 RLast= 8.35D-02 DXNew= 1.6554D+00 2.5040D-01 Trust test= 9.64D-01 RLast= 8.35D-02 DXMaxT set to 9.84D-01 ITU= 1 1 -1 1 1 -1 1 1 1 1 1 1 1 0 1 0 1 1 0 1 ITU= 0 Eigenvalues --- 0.00192 0.00478 0.00848 0.01494 0.02354 Eigenvalues --- 0.02448 0.03345 0.03546 0.03990 0.04824 Eigenvalues --- 0.04991 0.05689 0.06629 0.10387 0.10625 Eigenvalues --- 0.12936 0.13575 0.15633 0.15881 0.15946 Eigenvalues --- 0.16004 0.16292 0.17177 0.21009 0.22996 Eigenvalues --- 0.26087 0.27514 0.29598 0.36831 0.37178 Eigenvalues --- 0.37211 0.37229 0.37249 0.37264 0.37281 Eigenvalues --- 0.37472 0.37829 0.38506 0.43027 0.46916 Eigenvalues --- 0.54775 0.72044 En-DIIS/RFO-DIIS IScMMF= 0 using points: 21 20 RFO step: Lambda=-1.03628832D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.95717 0.04283 Iteration 1 RMS(Cart)= 0.00302275 RMS(Int)= 0.00000618 Iteration 2 RMS(Cart)= 0.00000709 RMS(Int)= 0.00000140 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000140 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90961 -0.00011 0.00004 -0.00030 -0.00026 2.90935 R2 2.86281 -0.00007 0.00002 -0.00018 -0.00016 2.86265 R3 2.05316 0.00006 -0.00002 0.00021 0.00019 2.05335 R4 2.05485 0.00009 -0.00002 0.00037 0.00035 2.05520 R5 2.86282 -0.00003 0.00006 -0.00032 -0.00026 2.86256 R6 2.05539 -0.00004 0.00003 -0.00016 -0.00013 2.05526 R7 2.05311 0.00004 0.00000 0.00013 0.00013 2.05323 R8 2.48660 0.00000 0.00000 -0.00009 -0.00008 2.48652 R9 2.03564 -0.00005 0.00000 -0.00011 -0.00011 2.03553 R10 2.02867 0.00003 -0.00001 0.00009 0.00009 2.02875 R11 2.02591 -0.00007 -0.00003 -0.00005 -0.00008 2.02583 R12 2.48696 -0.00029 -0.00007 -0.00025 -0.00032 2.48664 R13 2.03551 0.00000 0.00000 0.00000 0.00000 2.03552 R14 2.02566 0.00001 0.00001 -0.00002 -0.00001 2.02565 R15 2.02875 -0.00001 -0.00001 0.00000 0.00000 2.02875 A1 2.03101 0.00004 0.00001 0.00069 0.00069 2.03170 A2 1.90935 -0.00003 0.00000 -0.00013 -0.00013 1.90922 A3 1.88525 0.00003 0.00006 -0.00038 -0.00032 1.88492 A4 1.90524 0.00004 -0.00001 0.00002 0.00001 1.90525 A5 1.87372 -0.00007 -0.00008 -0.00001 -0.00010 1.87362 A6 1.85060 -0.00001 0.00003 -0.00027 -0.00024 1.85036 A7 2.03124 0.00012 0.00017 -0.00029 -0.00012 2.03113 A8 1.88579 -0.00008 -0.00007 -0.00027 -0.00034 1.88546 A9 1.90888 -0.00003 0.00000 0.00002 0.00003 1.90891 A10 1.87352 -0.00002 -0.00001 -0.00008 -0.00009 1.87343 A11 1.90486 -0.00003 -0.00003 0.00037 0.00034 1.90520 A12 1.85089 0.00003 -0.00009 0.00029 0.00020 1.85109 A13 2.21856 0.00002 0.00023 -0.00086 -0.00063 2.21794 A14 1.98975 -0.00002 -0.00015 0.00052 0.00037 1.99012 A15 2.07473 0.00000 -0.00009 0.00033 0.00024 2.07497 A16 2.11472 0.00002 -0.00001 0.00025 0.00024 2.11496 A17 2.13946 -0.00003 0.00004 -0.00033 -0.00029 2.13916 A18 2.02880 0.00001 -0.00002 0.00019 0.00017 2.02897 A19 1.98925 0.00008 0.00003 0.00014 0.00016 1.98941 A20 2.07469 0.00004 -0.00002 0.00047 0.00045 2.07514 A21 2.13898 0.00000 0.00003 -0.00008 -0.00006 2.13892 A22 2.11494 -0.00003 -0.00006 0.00009 0.00003 2.11497 A23 2.02917 0.00003 0.00003 -0.00003 0.00001 2.02918 A24 4.06394 0.00011 0.00000 0.00061 0.00061 4.06455 A25 3.12135 0.00002 -0.00017 0.00069 0.00051 3.12187 D1 -1.33176 -0.00002 -0.00062 0.00457 0.00395 -1.32781 D2 2.84356 -0.00002 -0.00066 0.00507 0.00441 2.84797 D3 0.83627 0.00001 -0.00052 0.00486 0.00434 0.84062 D4 0.83700 0.00003 -0.00062 0.00501 0.00438 0.84138 D5 -1.27088 0.00003 -0.00067 0.00552 0.00484 -1.26603 D6 3.00502 0.00006 -0.00053 0.00531 0.00478 3.00980 D7 2.84389 0.00002 -0.00056 0.00441 0.00386 2.84774 D8 0.73601 0.00002 -0.00060 0.00492 0.00432 0.74033 D9 -1.27127 0.00005 -0.00046 0.00471 0.00425 -1.26702 D10 -3.06642 -0.00008 0.00032 -0.00660 -0.00628 -3.07270 D11 1.04591 -0.00009 0.00031 -0.00696 -0.00664 1.03927 D12 -0.95274 -0.00007 0.00033 -0.00664 -0.00631 -0.95905 D13 0.08166 -0.00002 0.00022 -0.00537 -0.00515 0.07651 D14 -3.05148 -0.00006 0.00026 -0.00841 -0.00815 -3.05963 D15 -1.90527 -0.00001 0.00022 -0.00615 -0.00593 -1.91120 D16 1.24478 -0.00004 0.00027 -0.00920 -0.00893 1.23585 D17 2.03709 0.00000 0.00029 -0.00619 -0.00589 2.03119 D18 -1.09605 -0.00004 0.00034 -0.00923 -0.00889 -1.10494 D19 0.02928 0.00001 0.00106 -0.00253 -0.00147 0.02781 D20 -3.09372 0.00005 0.00131 -0.00169 -0.00038 -3.09410 D21 2.14369 -0.00003 0.00107 -0.00313 -0.00206 2.14163 D22 -0.97932 0.00002 0.00133 -0.00230 -0.00097 -0.98029 D23 -2.14080 -0.00002 0.00094 -0.00265 -0.00170 -2.14250 D24 1.01938 0.00003 0.00120 -0.00181 -0.00062 1.01876 D25 -3.12356 0.00021 0.00045 0.00449 0.00494 -3.11862 D26 0.04073 -0.00006 -0.00031 -0.00208 -0.00240 0.03833 D27 -0.00136 0.00016 0.00019 0.00362 0.00381 0.00245 D28 -3.12025 -0.00011 -0.00058 -0.00295 -0.00353 -3.12378 D29 -3.12432 0.00006 -0.00007 0.00064 0.00057 -3.12375 D30 0.00203 0.00002 -0.00011 -0.00110 -0.00120 0.00083 Item Value Threshold Converged? Maximum Force 0.000285 0.000450 YES RMS Force 0.000066 0.000300 YES Maximum Displacement 0.014345 0.001800 NO RMS Displacement 0.003023 0.001200 NO Predicted change in Energy=-3.076974D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729876 1.452310 0.164089 2 6 0 0.614750 1.153093 0.851620 3 6 0 1.275330 2.311236 1.570621 4 1 0 1.310611 0.803596 0.092348 5 1 0 0.488391 0.327382 1.546435 6 6 0 0.811076 3.536062 1.695597 7 1 0 2.234702 2.072246 1.998112 8 1 0 1.371504 4.292976 2.210916 9 1 0 -0.142736 3.834028 1.307406 10 6 0 -1.938267 1.570201 1.069993 11 6 0 -1.956227 1.493633 2.383511 12 1 0 -0.638372 2.358653 -0.428232 13 1 0 -0.931489 0.650855 -0.542891 14 1 0 -2.867448 1.712931 0.544158 15 1 0 -1.065254 1.368338 2.966176 16 1 0 -2.875827 1.570055 2.932185 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539562 0.000000 3 C 2.595561 1.514801 0.000000 4 H 2.142327 1.087596 2.111756 0.000000 5 H 2.158824 1.086524 2.134370 1.737008 0.000000 6 C 3.010327 2.535622 1.315807 3.207228 3.228313 7 H 3.540718 2.187128 1.077154 2.468876 2.509614 8 H 4.083465 3.504173 2.084832 4.082623 4.116718 9 H 2.706378 2.822930 2.097400 3.573807 3.570997 10 C 1.514849 2.596067 3.335711 3.478316 2.767718 11 C 2.536035 3.012072 3.431067 4.049421 2.834959 12 H 1.086588 2.159100 2.767655 2.547105 3.048765 13 H 1.087566 2.141905 3.477621 2.335352 2.546758 14 H 2.186684 3.540290 4.309780 4.299674 3.766425 15 H 2.823335 2.709260 2.883567 3.771280 2.347992 16 H 3.504472 4.084940 4.431174 5.116483 3.844801 6 7 8 9 10 6 C 0.000000 7 H 2.064215 0.000000 8 H 1.073570 2.392079 0.000000 9 H 1.072023 3.038612 1.822056 0.000000 10 C 3.437278 4.304315 4.435065 2.899174 0.000000 11 C 3.507521 4.248201 4.352000 3.150270 1.315871 12 H 2.828045 3.771436 3.840093 2.331270 2.134493 13 H 4.046205 4.301373 5.113930 3.765410 2.111917 14 H 4.263937 5.317427 5.234829 3.536334 1.077149 15 H 3.135923 3.510319 3.880942 3.111621 2.097239 16 H 4.357475 5.219405 5.096504 3.903238 2.084893 11 12 13 14 15 11 C 0.000000 12 H 3.223491 0.000000 13 H 3.213128 1.736559 0.000000 14 H 2.064373 2.516204 2.461223 0.000000 15 H 1.071928 3.561594 3.584163 3.038555 0.000000 16 H 1.073568 4.113453 4.086751 2.392312 1.822092 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 0.574766 -1.021801 0.511666 2 6 0 -0.573930 -1.022329 -0.513393 3 6 0 -1.631776 0.047833 -0.339211 4 1 0 -1.075189 -1.985861 -0.456736 5 1 0 -0.161807 -0.956444 -1.516561 6 6 0 -1.659900 0.994232 0.574510 7 1 0 -2.440681 -0.015685 -1.047658 8 1 0 -2.471508 1.695242 0.623814 9 1 0 -0.878862 1.121461 1.297717 10 6 0 1.635137 0.045479 0.334764 11 6 0 1.656006 1.001746 -0.568914 12 1 0 0.163028 -0.952699 1.514847 13 1 0 1.073632 -1.986702 0.457834 14 1 0 2.453733 -0.030996 1.030683 15 1 0 0.865307 1.141575 -1.279035 16 1 0 2.470523 1.699135 -0.621444 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2961712 2.5990464 2.1650044 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 223.7855893760 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= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000346 -0.000113 0.000242 Ang= 0.05 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687712142 A.U. after 9 cycles NFock= 9 Conv=0.30D-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 0.000093959 0.000046026 -0.000061050 2 6 -0.000107654 0.000104176 0.000088680 3 6 -0.000027260 -0.000019319 0.000064535 4 1 -0.000009384 -0.000003923 -0.000029188 5 1 0.000012840 -0.000021327 -0.000029015 6 6 0.000094874 0.000149049 -0.000155538 7 1 -0.000014170 -0.000014990 -0.000009269 8 1 -0.000019703 -0.000015445 0.000034143 9 1 0.000012587 -0.000027268 0.000111001 10 6 0.000017325 -0.000236322 0.000014446 11 6 -0.000021400 -0.000065724 -0.000038547 12 1 -0.000016678 -0.000051956 -0.000064172 13 1 -0.000023415 -0.000034570 0.000053731 14 1 0.000013133 0.000150539 0.000037208 15 1 0.000000637 0.000004549 -0.000004636 16 1 -0.000005689 0.000036504 -0.000012330 ------------------------------------------------------------------- Cartesian Forces: Max 0.000236322 RMS 0.000068273 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000233262 RMS 0.000056654 Search for a local minimum. Step number 22 out of a maximum of 80 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 19 18 20 21 22 DE= -3.66D-06 DEPred=-3.08D-06 R= 1.19D+00 TightC=F SS= 1.41D+00 RLast= 2.62D-02 DXNew= 1.6554D+00 7.8747D-02 Trust test= 1.19D+00 RLast= 2.62D-02 DXMaxT set to 9.84D-01 ITU= 1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 0 1 0 1 1 0 ITU= 1 0 Eigenvalues --- 0.00171 0.00273 0.00854 0.01472 0.02232 Eigenvalues --- 0.02412 0.03284 0.03994 0.04634 0.04905 Eigenvalues --- 0.05443 0.05697 0.06634 0.10486 0.10701 Eigenvalues --- 0.12840 0.13640 0.15630 0.15878 0.15994 Eigenvalues --- 0.16022 0.16281 0.17152 0.21179 0.23041 Eigenvalues --- 0.26082 0.28010 0.31591 0.36823 0.37205 Eigenvalues --- 0.37209 0.37230 0.37250 0.37278 0.37312 Eigenvalues --- 0.37520 0.37943 0.38570 0.44628 0.46989 Eigenvalues --- 0.54892 0.71992 En-DIIS/RFO-DIIS IScMMF= 0 using points: 22 21 20 RFO step: Lambda=-6.19609681D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.24819 -0.22055 -0.02764 Iteration 1 RMS(Cart)= 0.00467530 RMS(Int)= 0.00001627 Iteration 2 RMS(Cart)= 0.00001991 RMS(Int)= 0.00000329 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000329 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90935 -0.00005 -0.00009 0.00006 -0.00003 2.90932 R2 2.86265 -0.00002 -0.00005 -0.00025 -0.00031 2.86234 R3 2.05335 -0.00001 0.00006 0.00000 0.00006 2.05342 R4 2.05520 -0.00001 0.00010 0.00020 0.00030 2.05550 R5 2.86256 0.00010 -0.00010 -0.00005 -0.00015 2.86241 R6 2.05526 0.00002 -0.00005 -0.00004 -0.00009 2.05516 R7 2.05323 0.00000 0.00003 0.00005 0.00009 2.05332 R8 2.48652 0.00007 -0.00002 0.00013 0.00011 2.48663 R9 2.03553 -0.00001 -0.00003 -0.00011 -0.00014 2.03539 R10 2.02875 0.00000 0.00003 0.00001 0.00003 2.02879 R11 2.02583 -0.00006 0.00000 -0.00023 -0.00023 2.02560 R12 2.48664 -0.00005 -0.00003 -0.00013 -0.00016 2.48647 R13 2.03552 -0.00001 0.00000 0.00001 0.00001 2.03553 R14 2.02565 0.00000 -0.00001 0.00009 0.00009 2.02574 R15 2.02875 0.00000 0.00000 -0.00001 0.00000 2.02875 A1 2.03170 -0.00003 0.00017 0.00042 0.00058 2.03229 A2 1.90922 -0.00001 -0.00003 0.00011 0.00007 1.90929 A3 1.88492 0.00004 -0.00012 -0.00008 -0.00021 1.88472 A4 1.90525 0.00006 0.00001 -0.00007 -0.00005 1.90520 A5 1.87362 -0.00005 0.00003 -0.00041 -0.00037 1.87325 A6 1.85036 -0.00001 -0.00008 -0.00002 -0.00010 1.85026 A7 2.03113 0.00023 -0.00014 0.00071 0.00057 2.03170 A8 1.88546 -0.00010 -0.00004 -0.00062 -0.00066 1.88480 A9 1.90891 -0.00006 0.00000 -0.00014 -0.00014 1.90877 A10 1.87343 -0.00006 -0.00001 0.00002 0.00000 1.87344 A11 1.90520 -0.00005 0.00010 0.00023 0.00033 1.90554 A12 1.85109 0.00002 0.00011 -0.00030 -0.00019 1.85089 A13 2.21794 0.00019 -0.00031 0.00046 0.00015 2.21809 A14 1.99012 -0.00012 0.00019 -0.00012 0.00007 1.99019 A15 2.07497 -0.00008 0.00012 -0.00034 -0.00023 2.07474 A16 2.11496 -0.00001 0.00007 -0.00002 0.00004 2.11500 A17 2.13916 0.00002 -0.00010 0.00001 -0.00009 2.13907 A18 2.02897 -0.00001 0.00005 -0.00002 0.00003 2.02900 A19 1.98941 0.00001 0.00002 0.00022 0.00024 1.98965 A20 2.07514 -0.00005 0.00013 0.00006 0.00019 2.07533 A21 2.13892 0.00000 -0.00003 0.00002 -0.00001 2.13891 A22 2.11497 -0.00002 0.00004 0.00004 0.00009 2.11506 A23 2.02918 0.00001 -0.00002 -0.00007 -0.00009 2.02909 A24 4.06455 -0.00003 0.00015 0.00027 0.00043 4.06498 A25 3.12187 -0.00004 0.00024 0.00026 0.00050 3.12236 D1 -1.32781 -0.00005 0.00138 0.00281 0.00418 -1.32362 D2 2.84797 -0.00005 0.00152 0.00278 0.00430 2.85227 D3 0.84062 0.00000 0.00141 0.00354 0.00495 0.84557 D4 0.84138 -0.00001 0.00149 0.00313 0.00462 0.84600 D5 -1.26603 -0.00001 0.00164 0.00310 0.00474 -1.26130 D6 3.00980 0.00005 0.00153 0.00387 0.00539 3.01519 D7 2.84774 0.00000 0.00132 0.00312 0.00443 2.85218 D8 0.74033 0.00000 0.00146 0.00309 0.00455 0.74488 D9 -1.26702 0.00005 0.00135 0.00385 0.00520 -1.26182 D10 -3.07270 -0.00008 -0.00176 -0.00983 -0.01159 -3.08429 D11 1.03927 -0.00009 -0.00185 -0.01025 -0.01209 1.02717 D12 -0.95905 -0.00008 -0.00178 -0.00997 -0.01176 -0.97081 D13 0.07651 -0.00002 -0.00142 -0.00845 -0.00987 0.06664 D14 -3.05963 -0.00002 -0.00219 -0.00923 -0.01142 -3.07105 D15 -1.91120 -0.00003 -0.00162 -0.00980 -0.01143 -1.92262 D16 1.23585 -0.00002 -0.00239 -0.01058 -0.01298 1.22287 D17 2.03119 -0.00001 -0.00165 -0.00952 -0.01116 2.02003 D18 -1.10494 -0.00001 -0.00242 -0.01030 -0.01271 -1.11766 D19 0.02781 0.00002 -0.00105 -0.00029 -0.00134 0.02648 D20 -3.09410 0.00003 -0.00094 -0.00004 -0.00098 -3.09509 D21 2.14163 0.00000 -0.00120 -0.00061 -0.00181 2.13982 D22 -0.98029 0.00001 -0.00110 -0.00036 -0.00146 -0.98175 D23 -2.14250 -0.00003 -0.00103 -0.00083 -0.00186 -2.14437 D24 1.01876 -0.00002 -0.00093 -0.00059 -0.00151 1.01725 D25 -3.11862 -0.00003 0.00093 -0.00109 -0.00015 -3.11877 D26 0.03833 0.00009 -0.00039 0.00169 0.00130 0.03963 D27 0.00245 -0.00004 0.00083 -0.00134 -0.00052 0.00193 D28 -3.12378 0.00008 -0.00050 0.00144 0.00094 -3.12285 D29 -3.12375 0.00006 0.00018 0.00043 0.00062 -3.12313 D30 0.00083 0.00001 -0.00023 -0.00010 -0.00033 0.00050 Item Value Threshold Converged? Maximum Force 0.000233 0.000450 YES RMS Force 0.000057 0.000300 YES Maximum Displacement 0.023781 0.001800 NO RMS Displacement 0.004676 0.001200 NO Predicted change in Energy=-2.274810D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729810 1.450813 0.164552 2 6 0 0.615273 1.153677 0.852062 3 6 0 1.274974 2.312407 1.570757 4 1 0 1.311029 0.805039 0.092370 5 1 0 0.490130 0.327500 1.546615 6 6 0 0.810469 3.537311 1.694644 7 1 0 2.234165 2.074120 1.998867 8 1 0 1.370338 4.294610 2.210042 9 1 0 -0.143500 3.834509 1.306586 10 6 0 -1.937703 1.573119 1.070263 11 6 0 -1.956399 1.490464 2.383316 12 1 0 -0.638324 2.354491 -0.431891 13 1 0 -0.932435 0.646273 -0.538872 14 1 0 -2.865599 1.725515 0.544862 15 1 0 -1.066382 1.356076 2.965498 16 1 0 -2.875357 1.571670 2.932375 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539548 0.000000 3 C 2.595942 1.514723 0.000000 4 H 2.141789 1.087546 2.111655 0.000000 5 H 2.158746 1.086569 2.134577 1.736879 0.000000 6 C 3.011165 2.535697 1.315866 3.206736 3.229150 7 H 3.540956 2.187050 1.077082 2.469307 2.509356 8 H 4.084339 3.504240 2.084924 4.082298 4.117385 9 H 2.707398 2.822976 2.097296 3.573187 3.571864 10 C 1.514686 2.596387 3.334416 3.478575 2.769991 11 C 2.535548 3.011920 3.431853 4.048991 2.835147 12 H 1.086622 2.159166 2.770033 2.544727 3.049031 13 H 1.087726 2.141858 3.478390 2.335981 2.544517 14 H 2.186707 3.540881 4.305955 4.300726 3.770791 15 H 2.822685 2.708420 2.888220 3.769693 2.343912 16 H 3.504115 4.084963 4.430344 5.116560 3.846400 6 7 8 9 10 6 C 0.000000 7 H 2.064071 0.000000 8 H 1.073588 2.391938 0.000000 9 H 1.071901 3.038340 1.821985 0.000000 10 C 3.435163 4.303230 4.432690 2.896359 0.000000 11 C 3.509901 4.248445 4.354358 3.152855 1.315784 12 H 2.831999 3.773379 3.844294 2.336152 2.134337 13 H 4.047766 4.301886 5.115628 3.767358 2.111616 14 H 4.256533 5.314437 5.226493 3.526741 1.077154 15 H 3.145699 3.513342 3.891439 3.121911 2.097194 16 H 4.356723 5.218344 5.095301 3.902137 2.084864 11 12 13 14 15 11 C 0.000000 12 H 3.226337 0.000000 13 H 3.209415 1.736651 0.000000 14 H 2.064414 2.512053 2.465028 0.000000 15 H 1.071973 3.566836 3.578040 3.038609 0.000000 16 H 1.073566 4.115266 4.084221 2.392484 1.822079 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 0.574953 -1.021880 0.511753 2 6 0 -0.574376 -1.022452 -0.512577 3 6 0 -1.631641 0.048339 -0.339419 4 1 0 -1.075949 -1.985657 -0.454123 5 1 0 -0.162643 -0.958595 -1.516086 6 6 0 -1.659979 0.995128 0.573977 7 1 0 -2.440264 -0.015041 -1.048091 8 1 0 -2.471191 1.696686 0.622358 9 1 0 -0.878904 1.122856 1.296873 10 6 0 1.633391 0.047484 0.337266 11 6 0 1.657790 0.998846 -0.571361 12 1 0 0.163751 -0.956258 1.515424 13 1 0 1.075807 -1.985772 0.455136 14 1 0 2.446790 -0.022416 1.039945 15 1 0 0.871781 1.132300 -1.287956 16 1 0 2.469998 1.699107 -0.621319 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2947428 2.5982399 2.1655698 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 223.7801889474 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= 7.77D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000597 0.000171 0.000113 Ang= 0.07 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=4723737. 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) = -231.687715155 A.U. after 9 cycles NFock= 9 Conv=0.42D-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 0.000081098 0.000031239 -0.000231189 2 6 -0.000201796 -0.000015079 0.000070111 3 6 -0.000090993 0.000128201 0.000050891 4 1 0.000039223 -0.000033402 -0.000037009 5 1 0.000049358 0.000021416 -0.000014712 6 6 0.000106152 0.000005852 -0.000051681 7 1 0.000036147 -0.000051564 -0.000006755 8 1 -0.000006932 -0.000023791 0.000001575 9 1 -0.000046013 0.000009766 0.000030152 10 6 0.000057608 -0.000132686 0.000042359 11 6 -0.000034360 0.000006857 0.000084699 12 1 0.000000504 -0.000054901 -0.000005917 13 1 0.000030401 0.000032594 0.000058864 14 1 0.000018028 0.000083996 0.000031851 15 1 -0.000029285 0.000009960 -0.000013293 16 1 -0.000009141 -0.000018456 -0.000009946 ------------------------------------------------------------------- Cartesian Forces: Max 0.000231189 RMS 0.000066568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000128505 RMS 0.000043703 Search for a local minimum. Step number 23 out of a maximum of 80 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 19 18 20 21 22 23 DE= -3.01D-06 DEPred=-2.27D-06 R= 1.32D+00 TightC=F SS= 1.41D+00 RLast= 3.81D-02 DXNew= 1.6554D+00 1.1434D-01 Trust test= 1.32D+00 RLast= 3.81D-02 DXMaxT set to 9.84D-01 ITU= 1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 0 1 0 1 1 ITU= 0 1 0 Eigenvalues --- 0.00157 0.00221 0.00854 0.01410 0.02155 Eigenvalues --- 0.02429 0.03270 0.03991 0.04652 0.04919 Eigenvalues --- 0.05480 0.05684 0.06630 0.10451 0.10890 Eigenvalues --- 0.12816 0.13655 0.15680 0.15890 0.15993 Eigenvalues --- 0.16135 0.16303 0.17293 0.22165 0.23078 Eigenvalues --- 0.26365 0.28017 0.30654 0.36956 0.37205 Eigenvalues --- 0.37229 0.37243 0.37251 0.37278 0.37478 Eigenvalues --- 0.37854 0.38336 0.38541 0.45036 0.47172 Eigenvalues --- 0.55136 0.72383 En-DIIS/RFO-DIIS IScMMF= 0 using points: 23 22 21 20 RFO step: Lambda=-3.08116856D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.51560 -0.53560 0.00316 0.01684 Iteration 1 RMS(Cart)= 0.00361225 RMS(Int)= 0.00000967 Iteration 2 RMS(Cart)= 0.00001131 RMS(Int)= 0.00000306 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000306 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90932 -0.00009 0.00001 -0.00048 -0.00047 2.90885 R2 2.86234 0.00008 -0.00015 0.00010 -0.00005 2.86229 R3 2.05342 -0.00004 0.00002 -0.00011 -0.00009 2.05333 R4 2.05550 -0.00007 0.00014 -0.00021 -0.00007 2.05543 R5 2.86241 0.00006 -0.00005 -0.00006 -0.00011 2.86230 R6 2.05516 0.00006 -0.00004 0.00015 0.00012 2.05528 R7 2.05332 -0.00003 0.00004 -0.00007 -0.00003 2.05329 R8 2.48663 -0.00003 0.00006 -0.00010 -0.00004 2.48659 R9 2.03539 0.00004 -0.00007 0.00014 0.00007 2.03546 R10 2.02879 -0.00002 0.00001 -0.00005 -0.00004 2.02875 R11 2.02560 0.00003 -0.00013 0.00016 0.00003 2.02563 R12 2.48647 0.00006 -0.00011 0.00023 0.00013 2.48660 R13 2.03553 -0.00002 0.00001 -0.00003 -0.00002 2.03550 R14 2.02574 -0.00003 0.00005 -0.00004 0.00000 2.02574 R15 2.02875 0.00000 0.00000 0.00000 0.00000 2.02875 A1 2.03229 -0.00011 0.00029 -0.00064 -0.00036 2.03193 A2 1.90929 0.00001 0.00004 0.00018 0.00021 1.90950 A3 1.88472 0.00003 -0.00008 -0.00007 -0.00015 1.88457 A4 1.90520 0.00006 -0.00003 0.00038 0.00035 1.90555 A5 1.87325 0.00002 -0.00022 0.00022 0.00000 1.87325 A6 1.85026 -0.00001 -0.00003 -0.00002 -0.00005 1.85021 A7 2.03170 0.00006 0.00036 -0.00042 -0.00005 2.03164 A8 1.88480 -0.00003 -0.00036 0.00015 -0.00021 1.88459 A9 1.90877 0.00002 -0.00007 0.00050 0.00043 1.90920 A10 1.87344 -0.00002 0.00000 0.00009 0.00009 1.87353 A11 1.90554 -0.00004 0.00015 -0.00014 0.00001 1.90555 A12 1.85089 -0.00001 -0.00014 -0.00017 -0.00031 1.85059 A13 2.21809 0.00012 0.00018 0.00014 0.00032 2.21841 A14 1.99019 -0.00011 -0.00003 -0.00038 -0.00041 1.98978 A15 2.07474 -0.00001 -0.00016 0.00024 0.00008 2.07483 A16 2.11500 -0.00002 0.00001 -0.00015 -0.00013 2.11487 A17 2.13907 0.00002 -0.00003 0.00009 0.00006 2.13913 A18 2.02900 0.00000 0.00001 0.00006 0.00007 2.02907 A19 1.98965 -0.00004 0.00013 -0.00035 -0.00021 1.98944 A20 2.07533 -0.00009 0.00008 -0.00021 -0.00013 2.07520 A21 2.13891 0.00001 0.00001 0.00004 0.00005 2.13896 A22 2.11506 -0.00002 0.00002 0.00004 0.00006 2.11512 A23 2.02909 0.00000 -0.00003 -0.00008 -0.00011 2.02898 A24 4.06498 -0.00013 0.00021 -0.00056 -0.00034 4.06464 A25 3.12236 -0.00003 0.00018 0.00053 0.00071 3.12307 D1 -1.32362 -0.00003 0.00184 -0.00035 0.00148 -1.32214 D2 2.85227 -0.00002 0.00187 -0.00030 0.00157 2.85383 D3 0.84557 -0.00001 0.00226 -0.00044 0.00182 0.84739 D4 0.84600 -0.00001 0.00205 -0.00019 0.00186 0.84786 D5 -1.26130 -0.00001 0.00208 -0.00014 0.00195 -1.25935 D6 3.01519 0.00000 0.00248 -0.00028 0.00220 3.01739 D7 2.85218 -0.00001 0.00199 -0.00016 0.00183 2.85401 D8 0.74488 0.00000 0.00202 -0.00010 0.00192 0.74680 D9 -1.26182 0.00001 0.00242 -0.00025 0.00217 -1.25965 D10 -3.08429 -0.00004 -0.00573 -0.00293 -0.00866 -3.09295 D11 1.02717 -0.00004 -0.00598 -0.00300 -0.00897 1.01820 D12 -0.97081 -0.00006 -0.00581 -0.00327 -0.00909 -0.97990 D13 0.06664 -0.00001 -0.00490 -0.00189 -0.00679 0.05985 D14 -3.07105 0.00001 -0.00562 -0.00083 -0.00645 -3.07749 D15 -1.92262 -0.00001 -0.00568 -0.00217 -0.00787 -1.93049 D16 1.22287 0.00001 -0.00641 -0.00111 -0.00753 1.21535 D17 2.02003 -0.00002 -0.00552 -0.00247 -0.00799 2.01204 D18 -1.11766 0.00000 -0.00625 -0.00141 -0.00765 -1.12530 D19 0.02648 0.00002 -0.00024 0.00143 0.00118 0.02766 D20 -3.09509 0.00003 0.00002 0.00172 0.00174 -3.09335 D21 2.13982 0.00001 -0.00047 0.00141 0.00094 2.14076 D22 -0.98175 0.00002 -0.00021 0.00170 0.00149 -0.98025 D23 -2.14437 -0.00003 -0.00056 0.00119 0.00063 -2.14374 D24 1.01725 -0.00002 -0.00030 0.00148 0.00119 1.01844 D25 -3.11877 0.00000 0.00000 0.00058 0.00057 -3.11820 D26 0.03963 0.00004 0.00059 0.00021 0.00080 0.04043 D27 0.00193 -0.00002 -0.00027 0.00026 -0.00001 0.00193 D28 -3.12285 0.00003 0.00032 -0.00011 0.00022 -3.12263 D29 -3.12313 0.00004 0.00028 0.00085 0.00113 -3.12200 D30 0.00050 0.00001 -0.00019 0.00136 0.00117 0.00167 Item Value Threshold Converged? Maximum Force 0.000129 0.000450 YES RMS Force 0.000044 0.000300 YES Maximum Displacement 0.018782 0.001800 NO RMS Displacement 0.003612 0.001200 NO Predicted change in Energy=-8.676957D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729409 1.450166 0.164706 2 6 0 0.615291 1.153907 0.852787 3 6 0 1.274676 2.313480 1.570289 4 1 0 1.311156 0.804519 0.093452 5 1 0 0.490530 0.328330 1.548101 6 6 0 0.809809 3.538253 1.693899 7 1 0 2.234532 2.075811 1.997343 8 1 0 1.370093 4.296043 2.208081 9 1 0 -0.144865 3.834786 1.307023 10 6 0 -1.936866 1.575331 1.070564 11 6 0 -1.956832 1.487696 2.383342 12 1 0 -0.637490 2.352060 -0.434277 13 1 0 -0.932585 0.643819 -0.536428 14 1 0 -2.863565 1.735454 0.545373 15 1 0 -1.067904 1.346604 2.965607 16 1 0 -2.875701 1.571333 2.932184 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539299 0.000000 3 C 2.595637 1.514664 0.000000 4 H 2.141458 1.087607 2.111715 0.000000 5 H 2.158830 1.086556 2.134525 1.736717 0.000000 6 C 3.011267 2.535826 1.315846 3.207192 3.229056 7 H 3.540471 2.186746 1.077119 2.468523 2.509393 8 H 4.084398 3.504221 2.084812 4.082385 4.117275 9 H 2.707950 2.823346 2.097326 3.574251 3.571706 10 C 1.514661 2.595868 3.332955 3.478296 2.770435 11 C 2.535808 3.011615 3.433018 4.048465 2.833961 12 H 1.086574 2.159066 2.770587 2.543737 3.049219 13 H 1.087688 2.141501 3.478221 2.336011 2.543630 14 H 2.186532 3.540500 4.302279 4.301066 3.772985 15 H 2.823182 2.708189 2.892999 3.768695 2.339856 16 H 3.504310 4.084747 4.430707 5.116266 3.846070 6 7 8 9 10 6 C 0.000000 7 H 2.064135 0.000000 8 H 1.073568 2.391881 0.000000 9 H 1.071917 3.038432 1.822021 0.000000 10 C 3.433050 4.302321 4.430824 2.893496 0.000000 11 C 3.512038 4.249989 4.357288 3.154445 1.315852 12 H 2.833877 3.773274 3.845974 2.339504 2.134534 13 H 4.048215 4.301305 5.115994 3.768433 2.111568 14 H 4.250044 5.311747 5.219682 3.518329 1.077142 15 H 3.153787 3.517864 3.900880 3.129530 2.097285 16 H 4.357190 5.219474 5.096581 3.901517 2.084960 11 12 13 14 15 11 C 0.000000 12 H 3.229050 0.000000 13 H 3.207221 1.736549 0.000000 14 H 2.064384 2.509050 2.467924 0.000000 15 H 1.071976 3.571472 3.574419 3.038608 0.000000 16 H 1.073566 4.117304 4.082555 2.392478 1.822018 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 0.574211 -1.022015 0.512335 2 6 0 -0.574401 -1.022150 -0.512425 3 6 0 -1.631482 0.048779 -0.339514 4 1 0 -1.076113 -1.985367 -0.454218 5 1 0 -0.162559 -0.958497 -1.515887 6 6 0 -1.659787 0.996221 0.573176 7 1 0 -2.440470 -0.015627 -1.047734 8 1 0 -2.471382 1.697319 0.621384 9 1 0 -0.878287 1.125074 1.295437 10 6 0 1.631596 0.048606 0.339392 11 6 0 1.659923 0.996250 -0.573095 12 1 0 0.162652 -0.958458 1.515939 13 1 0 1.075977 -1.985307 0.454326 14 1 0 2.440497 -0.016386 1.047693 15 1 0 0.877953 1.125586 -1.294847 16 1 0 2.471376 1.697510 -0.621308 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2939734 2.5976556 2.1662402 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 223.7814302829 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000468 0.000248 0.000207 Ang= 0.07 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716055 A.U. after 9 cycles NFock= 9 Conv=0.32D-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 0.000039144 -0.000027765 -0.000130355 2 6 -0.000091059 -0.000042168 0.000013100 3 6 0.000014114 0.000084517 0.000022050 4 1 0.000042581 -0.000003838 0.000001959 5 1 0.000023790 0.000016972 -0.000011597 6 6 0.000066340 -0.000009135 -0.000044294 7 1 0.000015389 -0.000013639 0.000008718 8 1 -0.000013237 -0.000009220 0.000018966 9 1 -0.000022485 0.000003548 0.000013996 10 6 -0.000024882 0.000017609 0.000072201 11 6 0.000011947 0.000002019 -0.000023136 12 1 0.000001116 -0.000012746 0.000040765 13 1 -0.000010808 0.000006284 0.000015146 14 1 -0.000020783 -0.000007767 0.000032643 15 1 -0.000024781 -0.000005217 -0.000007976 16 1 -0.000006387 0.000000547 -0.000022186 ------------------------------------------------------------------- Cartesian Forces: Max 0.000130355 RMS 0.000035443 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000081628 RMS 0.000024771 Search for a local minimum. Step number 24 out of a maximum of 80 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 19 18 20 21 22 23 24 DE= -9.00D-07 DEPred=-8.68D-07 R= 1.04D+00 Trust test= 1.04D+00 RLast= 2.48D-02 DXMaxT set to 9.84D-01 ITU= 0 1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 0 1 0 1 ITU= 1 0 1 0 Eigenvalues --- 0.00148 0.00225 0.00857 0.01416 0.02215 Eigenvalues --- 0.02413 0.03269 0.04025 0.04676 0.04945 Eigenvalues --- 0.05420 0.05688 0.06666 0.10416 0.10784 Eigenvalues --- 0.12790 0.13700 0.15742 0.15827 0.15998 Eigenvalues --- 0.16031 0.16411 0.17337 0.21797 0.23036 Eigenvalues --- 0.26987 0.27978 0.30113 0.36918 0.37206 Eigenvalues --- 0.37229 0.37244 0.37251 0.37303 0.37488 Eigenvalues --- 0.37788 0.38024 0.38592 0.44272 0.47236 Eigenvalues --- 0.55359 0.72614 En-DIIS/RFO-DIIS IScMMF= 0 using points: 24 23 22 21 20 RFO step: Lambda=-8.11703225D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.95202 0.16725 -0.23861 0.10191 0.01743 Iteration 1 RMS(Cart)= 0.00050000 RMS(Int)= 0.00000017 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000015 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90885 0.00004 0.00007 0.00004 0.00010 2.90896 R2 2.86229 0.00008 -0.00001 0.00017 0.00016 2.86246 R3 2.05333 -0.00003 -0.00002 -0.00007 -0.00009 2.05323 R4 2.05543 -0.00001 -0.00001 -0.00004 -0.00005 2.05539 R5 2.86230 0.00008 0.00004 0.00011 0.00015 2.86245 R6 2.05528 0.00003 0.00001 0.00007 0.00008 2.05536 R7 2.05329 -0.00002 -0.00001 -0.00005 -0.00006 2.05323 R8 2.48659 -0.00003 0.00003 -0.00008 -0.00005 2.48654 R9 2.03546 0.00002 -0.00001 0.00006 0.00006 2.03552 R10 2.02875 0.00000 -0.00001 0.00000 -0.00001 2.02874 R11 2.02563 0.00002 -0.00003 0.00008 0.00005 2.02568 R12 2.48660 -0.00005 -0.00002 -0.00006 -0.00008 2.48652 R13 2.03550 0.00000 0.00000 0.00002 0.00002 2.03552 R14 2.02574 -0.00002 0.00002 -0.00006 -0.00004 2.02570 R15 2.02875 -0.00001 0.00000 -0.00002 -0.00002 2.02873 A1 2.03193 0.00001 0.00001 -0.00005 -0.00005 2.03189 A2 1.90950 -0.00002 0.00002 -0.00014 -0.00012 1.90938 A3 1.88457 0.00000 0.00004 0.00011 0.00016 1.88473 A4 1.90555 0.00000 -0.00003 -0.00010 -0.00013 1.90542 A5 1.87325 -0.00001 -0.00007 0.00003 -0.00003 1.87322 A6 1.85021 0.00002 0.00003 0.00018 0.00021 1.85042 A7 2.03164 0.00006 0.00016 0.00004 0.00019 2.03184 A8 1.88459 0.00001 -0.00006 0.00020 0.00014 1.88473 A9 1.90920 -0.00001 -0.00004 0.00017 0.00013 1.90933 A10 1.87353 -0.00005 0.00000 -0.00027 -0.00027 1.87325 A11 1.90555 -0.00002 -0.00001 -0.00011 -0.00012 1.90543 A12 1.85059 0.00000 -0.00007 -0.00004 -0.00011 1.85048 A13 2.21841 0.00004 0.00017 -0.00002 0.00015 2.21856 A14 1.98978 -0.00003 -0.00008 -0.00007 -0.00015 1.98963 A15 2.07483 -0.00001 -0.00010 0.00009 0.00000 2.07483 A16 2.11487 0.00000 -0.00002 -0.00001 -0.00003 2.11484 A17 2.13913 0.00001 0.00004 0.00000 0.00004 2.13917 A18 2.02907 0.00000 -0.00003 0.00001 -0.00002 2.02905 A19 1.98944 0.00002 0.00003 0.00010 0.00013 1.98957 A20 2.07520 -0.00006 -0.00003 -0.00020 -0.00024 2.07496 A21 2.13896 0.00002 0.00001 0.00014 0.00016 2.13912 A22 2.11512 -0.00003 -0.00002 -0.00019 -0.00021 2.11491 A23 2.02898 0.00001 0.00001 0.00004 0.00005 2.02903 A24 4.06464 -0.00004 0.00000 -0.00010 -0.00010 4.06454 A25 3.12307 -0.00002 -0.00011 -0.00002 -0.00013 3.12294 D1 -1.32214 -0.00001 -0.00029 0.00023 -0.00006 -1.32220 D2 2.85383 0.00000 -0.00036 0.00041 0.00005 2.85389 D3 0.84739 0.00000 -0.00023 0.00026 0.00004 0.84743 D4 0.84786 -0.00002 -0.00032 -0.00006 -0.00038 0.84749 D5 -1.25935 -0.00001 -0.00038 0.00012 -0.00026 -1.25961 D6 3.01739 -0.00001 -0.00025 -0.00003 -0.00028 3.01711 D7 2.85401 -0.00001 -0.00025 0.00014 -0.00011 2.85390 D8 0.74680 0.00001 -0.00031 0.00031 0.00000 0.74680 D9 -1.25965 0.00000 -0.00018 0.00017 -0.00001 -1.25966 D10 -3.09295 -0.00001 -0.00009 -0.00050 -0.00059 -3.09354 D11 1.01820 0.00001 -0.00009 -0.00019 -0.00028 1.01792 D12 -0.97990 -0.00001 -0.00008 -0.00036 -0.00044 -0.98034 D13 0.05985 -0.00001 -0.00015 -0.00056 -0.00071 0.05914 D14 -3.07749 0.00000 0.00003 -0.00064 -0.00061 -3.07810 D15 -1.93049 -0.00001 -0.00019 -0.00039 -0.00058 -1.93107 D16 1.21535 0.00000 -0.00001 -0.00047 -0.00048 1.21487 D17 2.01204 0.00001 -0.00013 -0.00046 -0.00059 2.01146 D18 -1.12530 0.00001 0.00005 -0.00053 -0.00049 -1.12579 D19 0.02766 0.00000 0.00039 -0.00058 -0.00019 0.02747 D20 -3.09335 0.00000 0.00038 -0.00062 -0.00024 -3.09359 D21 2.14076 0.00002 0.00042 -0.00050 -0.00008 2.14068 D22 -0.98025 0.00001 0.00041 -0.00054 -0.00013 -0.98039 D23 -2.14374 -0.00002 0.00033 -0.00075 -0.00041 -2.14415 D24 1.01844 -0.00002 0.00032 -0.00079 -0.00047 1.01797 D25 -3.11820 -0.00002 -0.00045 0.00008 -0.00037 -3.11857 D26 0.04043 0.00002 0.00027 0.00003 0.00031 0.04074 D27 0.00193 -0.00002 -0.00044 0.00012 -0.00032 0.00161 D28 -3.12263 0.00002 0.00029 0.00007 0.00036 -3.12227 D29 -3.12200 0.00000 -0.00008 -0.00013 -0.00021 -3.12221 D30 0.00167 -0.00001 0.00001 -0.00012 -0.00011 0.00156 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000025 0.000300 YES Maximum Displacement 0.002048 0.001800 NO RMS Displacement 0.000500 0.001200 YES Predicted change in Energy=-9.792599D-08 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729525 1.450053 0.164693 2 6 0 0.615251 1.154054 0.852862 3 6 0 1.274826 2.313745 1.570164 4 1 0 1.311302 0.804592 0.093672 5 1 0 0.490717 0.328621 1.548339 6 6 0 0.810349 3.538662 1.693527 7 1 0 2.234593 2.075833 1.997360 8 1 0 1.370717 4.296256 2.207894 9 1 0 -0.144349 3.835404 1.306800 10 6 0 -1.937022 1.575294 1.070630 11 6 0 -1.957171 1.487187 2.383332 12 1 0 -0.637657 2.351978 -0.434164 13 1 0 -0.932746 0.643659 -0.536336 14 1 0 -2.863756 1.735798 0.545597 15 1 0 -1.068478 1.345521 2.965774 16 1 0 -2.876182 1.570939 2.931901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539355 0.000000 3 C 2.595907 1.514743 0.000000 4 H 2.141644 1.087649 2.111611 0.000000 5 H 2.158953 1.086525 2.134483 1.736653 0.000000 6 C 3.011782 2.535969 1.315819 3.207122 3.229181 7 H 3.540658 2.186738 1.077149 2.468308 2.509078 8 H 4.084918 3.504323 2.084765 4.082301 4.117225 9 H 2.708641 2.823595 2.097347 3.574412 3.571999 10 C 1.514747 2.595951 3.333289 3.478512 2.770617 11 C 2.535913 3.011755 3.433693 4.048629 2.834016 12 H 1.086525 2.158989 2.770629 2.543906 3.049183 13 H 1.087664 2.141650 3.478492 2.336357 2.543888 14 H 2.186706 3.540667 4.302513 4.301453 3.773345 15 H 2.823450 2.708505 2.894176 3.768942 2.339722 16 H 3.504311 4.084887 4.431361 5.116431 3.846247 6 7 8 9 10 6 C 0.000000 7 H 2.064135 0.000000 8 H 1.073562 2.391837 0.000000 9 H 1.071944 3.038475 1.822027 0.000000 10 C 3.433783 4.302527 4.431495 2.894400 0.000000 11 C 3.513339 4.250454 4.358496 3.155847 1.315810 12 H 2.834081 3.773379 3.846331 2.339842 2.134478 13 H 4.048668 4.301485 5.116464 3.769079 2.111600 14 H 4.250542 5.311911 5.220148 3.518941 1.077152 15 H 3.155704 3.518729 3.902678 3.131410 2.097316 16 H 4.358442 5.219991 5.097813 3.902777 2.084795 11 12 13 14 15 11 C 0.000000 12 H 3.229128 0.000000 13 H 3.207093 1.736626 0.000000 14 H 2.064213 2.509009 2.468227 0.000000 15 H 1.071953 3.571854 3.574326 3.038518 0.000000 16 H 1.073557 4.117210 4.082335 2.392024 1.822020 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 0.574316 -1.021984 0.512433 2 6 0 -0.574271 -1.022030 -0.512438 3 6 0 -1.631646 0.048736 -0.339636 4 1 0 -1.076102 -1.985247 -0.454461 5 1 0 -0.162508 -0.958275 -1.515894 6 6 0 -1.660575 0.996037 0.573142 7 1 0 -2.440326 -0.015765 -1.048247 8 1 0 -2.472216 1.697106 0.620868 9 1 0 -0.879275 1.125214 1.295601 10 6 0 1.631697 0.048785 0.339632 11 6 0 1.660506 0.996078 -0.573145 12 1 0 0.162599 -0.958251 1.515908 13 1 0 1.076191 -1.985195 0.454493 14 1 0 2.440353 -0.015769 1.048268 15 1 0 0.879095 1.125182 -1.295511 16 1 0 2.472032 1.697265 -0.620951 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944049 2.5965476 2.1656943 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 223.7679857814 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= 7.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "H:\3rdyearphylab\MAM_gauche_4.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000026 0.000071 -0.000023 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4723737. 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) = -231.687716159 A.U. after 8 cycles NFock= 8 Conv=0.18D-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 0.000034517 0.000000500 -0.000037215 2 6 -0.000039322 -0.000028513 -0.000006349 3 6 0.000008628 0.000026371 0.000012069 4 1 0.000001607 -0.000002869 -0.000001666 5 1 0.000005461 0.000002511 -0.000000046 6 6 0.000003858 0.000001002 -0.000002815 7 1 -0.000000915 -0.000005013 -0.000002885 8 1 -0.000003137 0.000001880 0.000001687 9 1 -0.000002197 -0.000001073 0.000000289 10 6 -0.000003555 0.000003915 0.000010022 11 6 0.000000968 0.000002428 0.000013400 12 1 -0.000000266 0.000000639 0.000004564 13 1 0.000003832 0.000002275 0.000002439 14 1 0.000000460 -0.000002515 0.000008509 15 1 -0.000005332 -0.000000364 -0.000002122 16 1 -0.000004607 -0.000001175 0.000000118 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039322 RMS 0.000011653 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000027974 RMS 0.000007362 Search for a local minimum. Step number 25 out of a maximum of 80 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 19 18 20 21 22 23 24 25 DE= -1.05D-07 DEPred=-9.79D-08 R= 1.07D+00 Trust test= 1.07D+00 RLast= 2.14D-03 DXMaxT set to 9.84D-01 ITU= 0 0 1 1 1 1 -1 1 1 -1 1 1 1 1 1 1 1 0 1 0 ITU= 1 1 0 1 0 Eigenvalues --- 0.00163 0.00219 0.00846 0.01407 0.02213 Eigenvalues --- 0.02403 0.03270 0.03998 0.04736 0.04888 Eigenvalues --- 0.05308 0.05695 0.06615 0.10131 0.10686 Eigenvalues --- 0.12788 0.13668 0.15382 0.15876 0.15989 Eigenvalues --- 0.16027 0.16377 0.17420 0.20972 0.23140 Eigenvalues --- 0.27125 0.28039 0.33543 0.36660 0.37103 Eigenvalues --- 0.37206 0.37232 0.37250 0.37366 0.37498 Eigenvalues --- 0.37589 0.37934 0.38669 0.42058 0.47055 Eigenvalues --- 0.55374 0.73407 En-DIIS/RFO-DIIS IScMMF= 0 using points: 25 24 23 22 21 RFO step: Lambda=-7.27194135D-09. DidBck=F Rises=F RFO-DIIS coefs: 1.07846 -0.01170 -0.13253 0.05501 0.01076 Iteration 1 RMS(Cart)= 0.00013332 RMS(Int)= 0.00000046 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000046 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.90896 -0.00002 -0.00002 -0.00006 -0.00008 2.90888 R2 2.86246 0.00003 0.00003 0.00005 0.00008 2.86254 R3 2.05323 0.00000 -0.00002 0.00001 -0.00001 2.05322 R4 2.05539 0.00000 -0.00003 0.00001 -0.00002 2.05537 R5 2.86245 0.00002 0.00002 0.00006 0.00008 2.86253 R6 2.05536 0.00000 0.00002 -0.00001 0.00001 2.05537 R7 2.05323 0.00000 -0.00001 0.00000 -0.00001 2.05322 R8 2.48654 0.00000 -0.00001 0.00002 0.00001 2.48655 R9 2.03552 0.00000 0.00002 -0.00002 0.00000 2.03552 R10 2.02874 0.00000 -0.00001 0.00001 0.00000 2.02874 R11 2.02568 0.00000 0.00002 -0.00002 0.00000 2.02568 R12 2.48652 0.00001 0.00002 0.00000 0.00002 2.48654 R13 2.03552 0.00000 0.00000 -0.00001 -0.00001 2.03551 R14 2.02570 -0.00001 -0.00001 -0.00001 -0.00001 2.02568 R15 2.02873 0.00000 0.00000 0.00001 0.00001 2.02874 A1 2.03189 -0.00002 -0.00007 -0.00004 -0.00012 2.03177 A2 1.90938 0.00001 0.00000 0.00001 0.00001 1.90939 A3 1.88473 0.00000 0.00002 0.00003 0.00005 1.88477 A4 1.90542 0.00001 0.00002 -0.00002 -0.00001 1.90541 A5 1.87322 0.00001 0.00002 0.00000 0.00002 1.87324 A6 1.85042 0.00000 0.00002 0.00004 0.00006 1.85048 A7 2.03184 -0.00002 -0.00002 -0.00003 -0.00006 2.03178 A8 1.88473 0.00000 0.00004 -0.00001 0.00003 1.88476 A9 1.90933 0.00001 0.00005 0.00002 0.00006 1.90940 A10 1.87325 0.00001 -0.00001 0.00000 -0.00001 1.87324 A11 1.90543 0.00000 -0.00003 0.00002 -0.00001 1.90542 A12 1.85048 0.00000 -0.00002 0.00000 -0.00002 1.85046 A13 2.21856 0.00000 0.00003 -0.00002 0.00001 2.21857 A14 1.98963 0.00000 -0.00005 0.00000 -0.00005 1.98958 A15 2.07483 0.00001 0.00002 0.00002 0.00004 2.07486 A16 2.11484 0.00001 -0.00002 0.00005 0.00003 2.11487 A17 2.13917 0.00000 0.00002 -0.00004 -0.00002 2.13915 A18 2.02905 0.00000 0.00000 -0.00001 -0.00001 2.02904 A19 1.98957 0.00000 -0.00002 0.00004 0.00002 1.98959 A20 2.07496 -0.00001 -0.00004 -0.00004 -0.00008 2.07488 A21 2.13912 0.00000 0.00002 0.00001 0.00003 2.13915 A22 2.11491 0.00000 -0.00002 -0.00002 -0.00004 2.11487 A23 2.02903 0.00000 0.00000 0.00001 0.00001 2.02904 A24 4.06454 -0.00002 -0.00007 0.00000 -0.00007 4.06447 A25 3.12294 0.00000 0.00000 -0.00002 -0.00002 3.12292 D1 -1.32220 0.00000 -0.00022 -0.00001 -0.00023 -1.32243 D2 2.85389 0.00000 -0.00022 0.00002 -0.00020 2.85368 D3 0.84743 0.00000 -0.00025 0.00001 -0.00023 0.84719 D4 0.84749 0.00000 -0.00026 -0.00006 -0.00032 0.84717 D5 -1.25961 0.00000 -0.00025 -0.00003 -0.00029 -1.25990 D6 3.01711 0.00000 -0.00028 -0.00004 -0.00032 3.01679 D7 2.85390 0.00000 -0.00022 0.00000 -0.00022 2.85369 D8 0.74680 0.00000 -0.00022 0.00003 -0.00019 0.74661 D9 -1.25966 0.00000 -0.00024 0.00002 -0.00022 -1.25988 D10 -3.09354 0.00000 0.00021 -0.00001 0.00019 -3.09335 D11 1.01792 0.00000 0.00025 0.00002 0.00027 1.01819 D12 -0.98034 0.00000 0.00020 -0.00001 0.00019 -0.98015 D13 0.05914 0.00000 0.00020 -0.00006 0.00014 0.05928 D14 -3.07810 0.00000 0.00036 -0.00016 0.00020 -3.07790 D15 -1.93107 0.00000 0.00024 -0.00003 0.00021 -1.93086 D16 1.21487 0.00000 0.00041 -0.00014 0.00027 1.21514 D17 2.01146 0.00000 0.00022 -0.00005 0.00016 2.01162 D18 -1.12579 0.00000 0.00038 -0.00016 0.00022 -1.12556 D19 0.02747 0.00000 0.00017 0.00013 0.00030 0.02778 D20 -3.09359 0.00000 0.00017 0.00011 0.00028 -3.09331 D21 2.14068 0.00000 0.00020 0.00010 0.00030 2.14098 D22 -0.98039 0.00000 0.00020 0.00008 0.00027 -0.98011 D23 -2.14415 0.00000 0.00015 0.00012 0.00027 -2.14388 D24 1.01797 0.00000 0.00015 0.00010 0.00024 1.01822 D25 -3.11857 0.00000 -0.00003 -0.00005 -0.00008 -3.11865 D26 0.04074 0.00000 0.00002 -0.00001 0.00000 0.04074 D27 0.00161 0.00000 -0.00003 -0.00003 -0.00006 0.00155 D28 -3.12227 0.00000 0.00002 0.00001 0.00003 -3.12224 D29 -3.12221 0.00000 0.00001 -0.00005 -0.00004 -3.12224 D30 0.00156 0.00000 0.00010 -0.00010 0.00001 0.00157 Item Value Threshold Converged? Maximum Force 0.000028 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000444 0.001800 YES RMS Displacement 0.000133 0.001200 YES Predicted change in Energy=-8.926487D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5394 -DE/DX = 0.0 ! ! R2 R(1,10) 1.5147 -DE/DX = 0.0 ! ! R3 R(1,12) 1.0865 -DE/DX = 0.0 ! ! R4 R(1,13) 1.0877 -DE/DX = 0.0 ! ! R5 R(2,3) 1.5147 -DE/DX = 0.0 ! ! R6 R(2,4) 1.0876 -DE/DX = 0.0 ! ! R7 R(2,5) 1.0865 -DE/DX = 0.0 ! ! R8 R(3,6) 1.3158 -DE/DX = 0.0 ! ! R9 R(3,7) 1.0771 -DE/DX = 0.0 ! ! R10 R(6,8) 1.0736 -DE/DX = 0.0 ! ! R11 R(6,9) 1.0719 -DE/DX = 0.0 ! ! R12 R(10,11) 1.3158 -DE/DX = 0.0 ! ! R13 R(10,14) 1.0772 -DE/DX = 0.0 ! ! R14 R(11,15) 1.072 -DE/DX = 0.0 ! ! R15 R(11,16) 1.0736 -DE/DX = 0.0 ! ! A1 A(2,1,10) 116.4185 -DE/DX = 0.0 ! ! A2 A(2,1,12) 109.3995 -DE/DX = 0.0 ! ! A3 A(2,1,13) 107.9868 -DE/DX = 0.0 ! ! A4 A(10,1,12) 109.1723 -DE/DX = 0.0 ! ! A5 A(10,1,13) 107.3275 -DE/DX = 0.0 ! ! A6 A(12,1,13) 106.0212 -DE/DX = 0.0 ! ! A7 A(1,2,3) 116.4157 -DE/DX = 0.0 ! ! A8 A(1,2,4) 107.9871 -DE/DX = 0.0 ! ! A9 A(1,2,5) 109.3967 -DE/DX = 0.0 ! ! A10 A(3,2,4) 107.3295 -DE/DX = 0.0 ! ! A11 A(3,2,5) 109.173 -DE/DX = 0.0 ! ! A12 A(4,2,5) 106.0245 -DE/DX = 0.0 ! ! A13 A(2,3,6) 127.1139 -DE/DX = 0.0 ! ! A14 A(2,3,7) 113.9973 -DE/DX = 0.0 ! ! A15 A(6,3,7) 118.8787 -DE/DX = 0.0 ! ! A16 A(3,6,8) 121.1713 -DE/DX = 0.0 ! ! A17 A(3,6,9) 122.5655 -DE/DX = 0.0 ! ! A18 A(8,6,9) 116.256 -DE/DX = 0.0 ! ! A19 A(1,10,14) 113.9941 -DE/DX = 0.0 ! ! A20 A(11,10,14) 118.8867 -DE/DX = 0.0 ! ! A21 A(10,11,15) 122.5623 -DE/DX = 0.0 ! ! A22 A(10,11,16) 121.1755 -DE/DX = 0.0 ! ! A23 A(15,11,16) 116.2549 -DE/DX = 0.0 ! ! A24 L(1,10,11,14,-1) 232.8808 -DE/DX = 0.0 ! ! A25 L(1,10,11,14,-2) 178.9314 -DE/DX = 0.0 ! ! D1 D(10,1,2,3) -75.7564 -DE/DX = 0.0 ! ! D2 D(10,1,2,4) 163.5157 -DE/DX = 0.0 ! ! D3 D(10,1,2,5) 48.554 -DE/DX = 0.0 ! ! D4 D(12,1,2,3) 48.5575 -DE/DX = 0.0 ! ! D5 D(12,1,2,4) -72.1704 -DE/DX = 0.0 ! ! D6 D(12,1,2,5) 172.8679 -DE/DX = 0.0 ! ! D7 D(13,1,2,3) 163.5165 -DE/DX = 0.0 ! ! D8 D(13,1,2,4) 42.7886 -DE/DX = 0.0 ! ! D9 D(13,1,2,5) -72.173 -DE/DX = 0.0 ! ! D10 D(2,1,10,14) -177.247 -DE/DX = 0.0 ! ! D11 D(12,1,10,14) 58.3227 -DE/DX = 0.0 ! ! D12 D(13,1,10,14) -56.1694 -DE/DX = 0.0 ! ! D13 D(2,1,11,15) 3.3885 -DE/DX = 0.0 ! ! D14 D(2,1,11,16) -176.3623 -DE/DX = 0.0 ! ! D15 D(12,1,11,15) -110.6423 -DE/DX = 0.0 ! ! D16 D(12,1,11,16) 69.607 -DE/DX = 0.0 ! ! D17 D(13,1,11,15) 115.2479 -DE/DX = 0.0 ! ! D18 D(13,1,11,16) -64.5028 -DE/DX = 0.0 ! ! D19 D(1,2,3,6) 1.5742 -DE/DX = 0.0 ! ! D20 D(1,2,3,7) -177.2497 -DE/DX = 0.0 ! ! D21 D(4,2,3,6) 122.6518 -DE/DX = 0.0 ! ! D22 D(4,2,3,7) -56.172 -DE/DX = 0.0 ! ! D23 D(5,2,3,6) -122.8507 -DE/DX = 0.0 ! ! D24 D(5,2,3,7) 58.3255 -DE/DX = 0.0 ! ! D25 D(2,3,6,8) -178.6809 -DE/DX = 0.0 ! ! D26 D(2,3,6,9) 2.3342 -DE/DX = 0.0 ! ! D27 D(7,3,6,8) 0.092 -DE/DX = 0.0 ! ! D28 D(7,3,6,9) -178.8928 -DE/DX = 0.0 ! ! D29 D(14,10,11,15) -178.8892 -DE/DX = 0.0 ! ! D30 D(14,10,11,16) 0.0895 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.729525 1.450053 0.164693 2 6 0 0.615251 1.154054 0.852862 3 6 0 1.274826 2.313745 1.570164 4 1 0 1.311302 0.804592 0.093672 5 1 0 0.490717 0.328621 1.548339 6 6 0 0.810349 3.538662 1.693527 7 1 0 2.234593 2.075833 1.997360 8 1 0 1.370717 4.296256 2.207894 9 1 0 -0.144349 3.835404 1.306800 10 6 0 -1.937022 1.575294 1.070630 11 6 0 -1.957171 1.487187 2.383332 12 1 0 -0.637657 2.351978 -0.434164 13 1 0 -0.932746 0.643659 -0.536336 14 1 0 -2.863756 1.735798 0.545597 15 1 0 -1.068478 1.345521 2.965774 16 1 0 -2.876182 1.570939 2.931901 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.539355 0.000000 3 C 2.595907 1.514743 0.000000 4 H 2.141644 1.087649 2.111611 0.000000 5 H 2.158953 1.086525 2.134483 1.736653 0.000000 6 C 3.011782 2.535969 1.315819 3.207122 3.229181 7 H 3.540658 2.186738 1.077149 2.468308 2.509078 8 H 4.084918 3.504323 2.084765 4.082301 4.117225 9 H 2.708641 2.823595 2.097347 3.574412 3.571999 10 C 1.514747 2.595951 3.333289 3.478512 2.770617 11 C 2.535913 3.011755 3.433693 4.048629 2.834016 12 H 1.086525 2.158989 2.770629 2.543906 3.049183 13 H 1.087664 2.141650 3.478492 2.336357 2.543888 14 H 2.186706 3.540667 4.302513 4.301453 3.773345 15 H 2.823450 2.708505 2.894176 3.768942 2.339722 16 H 3.504311 4.084887 4.431361 5.116431 3.846247 6 7 8 9 10 6 C 0.000000 7 H 2.064135 0.000000 8 H 1.073562 2.391837 0.000000 9 H 1.071944 3.038475 1.822027 0.000000 10 C 3.433783 4.302527 4.431495 2.894400 0.000000 11 C 3.513339 4.250454 4.358496 3.155847 1.315810 12 H 2.834081 3.773379 3.846331 2.339842 2.134478 13 H 4.048668 4.301485 5.116464 3.769079 2.111600 14 H 4.250542 5.311911 5.220148 3.518941 1.077152 15 H 3.155704 3.518729 3.902678 3.131410 2.097316 16 H 4.358442 5.219991 5.097813 3.902777 2.084795 11 12 13 14 15 11 C 0.000000 12 H 3.229128 0.000000 13 H 3.207093 1.736626 0.000000 14 H 2.064213 2.509009 2.468227 0.000000 15 H 1.071953 3.571854 3.574326 3.038518 0.000000 16 H 1.073557 4.117210 4.082335 2.392024 1.822020 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 0.574316 -1.021984 0.512433 2 6 0 -0.574271 -1.022030 -0.512438 3 6 0 -1.631646 0.048736 -0.339636 4 1 0 -1.076102 -1.985247 -0.454461 5 1 0 -0.162508 -0.958275 -1.515894 6 6 0 -1.660575 0.996037 0.573142 7 1 0 -2.440326 -0.015765 -1.048247 8 1 0 -2.472216 1.697106 0.620868 9 1 0 -0.879275 1.125214 1.295601 10 6 0 1.631697 0.048785 0.339632 11 6 0 1.660506 0.996078 -0.573145 12 1 0 0.162599 -0.958251 1.515908 13 1 0 1.076191 -1.985195 0.454493 14 1 0 2.440353 -0.015769 1.048268 15 1 0 0.879095 1.125182 -1.295511 16 1 0 2.472032 1.697265 -0.620951 --------------------------------------------------------------------- Rotational constants (GHZ): 5.2944049 2.5965476 2.1656943 ********************************************************************** 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 -- -11.17059 -11.17047 -11.16870 -11.16845 -11.15249 Alpha occ. eigenvalues -- -11.15247 -1.09940 -1.04289 -0.97394 -0.88534 Alpha occ. eigenvalues -- -0.76331 -0.71999 -0.65808 -0.64875 -0.59782 Alpha occ. eigenvalues -- -0.58972 -0.54559 -0.53765 -0.49747 -0.47443 Alpha occ. eigenvalues -- -0.45867 -0.36993 -0.34767 Alpha virt. eigenvalues -- 0.19445 0.19972 0.26774 0.29715 0.31370 Alpha virt. eigenvalues -- 0.32282 0.34370 0.36162 0.36918 0.38836 Alpha virt. eigenvalues -- 0.39062 0.39235 0.40767 0.51507 0.52367 Alpha virt. eigenvalues -- 0.58872 0.64709 0.85311 0.90944 0.91949 Alpha virt. eigenvalues -- 0.94940 0.99227 1.03982 1.05957 1.07816 Alpha virt. eigenvalues -- 1.09171 1.09406 1.11296 1.11754 1.15049 Alpha virt. eigenvalues -- 1.19447 1.21598 1.33703 1.33740 1.36437 Alpha virt. eigenvalues -- 1.37469 1.38146 1.40896 1.42919 1.43967 Alpha virt. eigenvalues -- 1.44882 1.48460 1.51470 1.63183 1.65934 Alpha virt. eigenvalues -- 1.70904 1.78138 1.99487 2.04428 2.26748 Alpha virt. eigenvalues -- 2.65528 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.429621 0.257409 -0.072123 -0.041961 -0.042178 -0.003159 2 C 0.257409 5.429605 0.268241 0.390268 0.382910 -0.069820 3 C -0.072123 0.268241 5.255913 -0.050675 -0.048614 0.548278 4 H -0.041961 0.390268 -0.050675 0.506694 -0.028477 0.001055 5 H -0.042178 0.382910 -0.048614 -0.028477 0.509680 0.000876 6 C -0.003159 -0.069820 0.548278 0.001055 0.000876 5.202855 7 H 0.002273 -0.042424 0.403816 -0.000822 -0.000361 -0.044980 8 H 0.000014 0.002538 -0.052365 -0.000058 -0.000053 0.397008 9 H -0.001317 -0.002899 -0.049624 0.000025 0.000042 0.396640 10 C 0.268250 -0.072110 0.003949 0.003272 -0.002275 -0.001532 11 C -0.069837 -0.003159 -0.001533 -0.000034 0.002150 -0.002600 12 H 0.382908 -0.042171 -0.002276 -0.001064 0.003378 0.002150 13 H 0.390263 -0.041962 0.003273 -0.003291 -0.001064 -0.000034 14 H -0.042429 0.002273 -0.000068 -0.000028 0.000023 0.000024 15 H -0.002901 -0.001318 0.001306 0.000093 0.000036 0.001270 16 H 0.002538 0.000014 0.000007 0.000000 -0.000044 0.000034 7 8 9 10 11 12 1 C 0.002273 0.000014 -0.001317 0.268250 -0.069837 0.382908 2 C -0.042424 0.002538 -0.002899 -0.072110 -0.003159 -0.042171 3 C 0.403816 -0.052365 -0.049624 0.003949 -0.001533 -0.002276 4 H -0.000822 -0.000058 0.000025 0.003272 -0.000034 -0.001064 5 H -0.000361 -0.000053 0.000042 -0.002275 0.002150 0.003378 6 C -0.044980 0.397008 0.396640 -0.001532 -0.002600 0.002150 7 H 0.465894 -0.002729 0.002265 -0.000068 0.000024 0.000023 8 H -0.002729 0.468727 -0.021467 0.000007 0.000034 -0.000044 9 H 0.002265 -0.021467 0.455052 0.001306 0.001270 0.000036 10 C -0.000068 0.000007 0.001306 5.255904 0.548280 -0.048615 11 C 0.000024 0.000034 0.001270 0.548280 5.202853 0.000875 12 H 0.000023 -0.000044 0.000036 -0.048615 0.000875 0.509686 13 H -0.000028 0.000000 0.000093 -0.050679 0.001055 -0.028482 14 H 0.000000 0.000000 0.000027 0.403811 -0.044963 -0.000361 15 H 0.000027 0.000010 0.000022 -0.049631 0.396644 0.000042 16 H 0.000000 0.000000 0.000010 -0.052357 0.397003 -0.000053 13 14 15 16 1 C 0.390263 -0.042429 -0.002901 0.002538 2 C -0.041962 0.002273 -0.001318 0.000014 3 C 0.003273 -0.000068 0.001306 0.000007 4 H -0.003291 -0.000028 0.000093 0.000000 5 H -0.001064 0.000023 0.000036 -0.000044 6 C -0.000034 0.000024 0.001270 0.000034 7 H -0.000028 0.000000 0.000027 0.000000 8 H 0.000000 0.000000 0.000010 0.000000 9 H 0.000093 0.000027 0.000022 0.000010 10 C -0.050679 0.403811 -0.049631 -0.052357 11 C 0.001055 -0.044963 0.396644 0.397003 12 H -0.028482 -0.000361 0.000042 -0.000053 13 H 0.506720 -0.000822 0.000025 -0.000058 14 H -0.000822 0.465880 0.002265 -0.002727 15 H 0.000025 0.002265 0.455054 -0.021467 16 H -0.000058 -0.002727 -0.021467 0.468721 Mulliken charges: 1 1 C -0.457374 2 C -0.457395 3 C -0.207504 4 H 0.225002 5 H 0.223971 6 C -0.428065 7 H 0.217090 8 H 0.208377 9 H 0.218520 10 C -0.207512 11 C -0.428064 12 H 0.223968 13 H 0.224991 14 H 0.217095 15 H 0.218523 16 H 0.208379 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.008416 2 C -0.008422 3 C 0.009586 6 C -0.001169 10 C 0.009583 11 C -0.001163 Electronic spatial extent (au): = 654.9741 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0001 Y= -0.4557 Z= 0.0001 Tot= 0.4557 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.6950 YY= -38.4498 ZZ= -38.4982 XY= -0.0001 XZ= 2.1561 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -0.1473 YY= 0.0979 ZZ= 0.0494 XY= -0.0001 XZ= 2.1561 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0012 YYY= -2.3605 ZZZ= 0.0007 XYY= 0.0003 XXY= 4.9993 XXZ= 0.0006 XZZ= 0.0001 YZZ= 0.5493 YYZ= -0.0002 XYZ= -3.3110 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -515.6881 YYYY= -243.2264 ZZZZ= -130.5551 XXXY= -0.0027 XXXZ= 19.6780 YYYX= 0.0025 YYYZ= -0.0006 ZZZX= 5.0568 ZZZY= 0.0004 XXYY= -117.4534 XXZZ= -111.0427 YYZZ= -63.4228 XXYZ= -0.0003 YYXZ= -4.3252 ZZXY= -0.0005 N-N= 2.237679857814D+02 E-N=-9.857939175841D+02 KE= 2.312702235316D+02 1|1| IMPERIAL COLLEGE-CHWS-282|FOpt|RHF|3-21G|C6H10|AM1410|02-Dec-2013 |0||# opt hf/3-21g geom=connectivity||g4||0,1|C,-0.729524606,1.4500534 756,0.1646926806|C,0.615250561,1.1540538104,0.8528619845|C,1.274826040 1,2.3137447399,1.5701642897|H,1.3113024514,0.8045917918,0.0936722515|H ,0.4907174472,0.3286208618,1.5483385032|C,0.8103491721,3.5386619021,1. 6935273083|H,2.234592738,2.0758325065,1.9973602565|H,1.3707173737,4.29 62560857,2.2078943553|H,-0.1443492048,3.8354040142,1.3067995426|C,-1.9 3702236,1.5752935414,1.0706303778|C,-1.9571711658,1.4871868494,2.38333 22717|H,-0.6376568756,2.3519775712,-0.4341642629|H,-0.9327460332,0.643 6589016,-0.5363357836|H,-2.8637560372,1.7357980562,0.5455972367|H,-1.0 684778519,1.3455208291,2.9657737281|H,-2.8761823991,1.5709392432,2.931 90125||Version=EM64W-G09RevD.01|State=1-A|HF=-231.6877162|RMSD=1.848e- 009|RMSF=1.165e-005|Dipole=0.0458769,-0.107534,-0.1359004|Quadrupole=0 .7242059,-0.8179158,0.0937099,-0.9446215,0.967717,0.3862042|PG=C01 [X( C6H10)]||@ A MUSTACHE HAIR ACROSS A CHIP IS LIKE A REDWOOD TREE FALLING THROUGH A HOUSING PROJECT. - AN IBM MANAGER IN EAST FISHKILL, NEW YORK AS QUOTED IN "FROM SANDS TO CIRCUITS", IBM INNOVATION JANUARY 1985. Job cpu time: 0 days 0 hours 0 minutes 55.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 02 15:49:23 2013.