Entering Gaussian System, Link 0=/Applications/gaussian09/g09/g09 Initial command: /Applications/gaussian09/g09/l1.exe "/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Cope Rearrangement/Optimising the reactants and products/Gau-10669.inp" -scrdir="/Users/tc1309/Desktop/3rdyearlab/Physical Computational/Cope Rearrangement/Optimising the reactants and products/" Default is to use a total of 4 processors: 4 via shared-memory 1 via Linda Entering Link 1 = /Applications/gaussian09/g09/l1.exe PID= 10694. 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: EM64M-G09RevD.01 24-Apr-2013 6-Feb-2014 ****************************************** %chk=CR_opt_3-21g.chk -------------------------------- # opt hf/3-21g geom=connectivity -------------------------------- 1/18=20,19=15,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/18=20,19=15/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/18=20,19=15/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 2.08749 0.75367 -0.23182 C 2.51482 -0.72564 -0.25674 H 2.45936 1.21741 0.65787 H 1.01946 0.8167 -0.24721 H 2.11558 -1.22671 0.60025 H 2.14295 -1.18938 -1.14644 C 2.66209 1.47483 -1.46525 C 1.85879 1.76542 -2.51731 H 3.70965 1.68468 -1.52427 H 2.26651 2.23487 -3.38811 H 0.81683 1.52542 -2.47717 C 4.05199 -0.81636 -0.2346 C 4.66036 -2.02699 -0.2058 H 4.64104 0.07462 -0.1707 H 5.72738 -2.08846 -0.15494 H 4.07368 -2.92136 -0.23393 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.54 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.07 estimate D2E/DX2 ! ! R4 R(1,7) 1.54 estimate D2E/DX2 ! ! R5 R(2,5) 1.07 estimate D2E/DX2 ! ! R6 R(2,6) 1.07 estimate D2E/DX2 ! ! R7 R(2,12) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.3552 estimate D2E/DX2 ! ! R9 R(7,9) 1.07 estimate D2E/DX2 ! ! R10 R(8,10) 1.07 estimate D2E/DX2 ! ! R11 R(8,11) 1.07 estimate D2E/DX2 ! ! R12 R(12,13) 1.3552 estimate D2E/DX2 ! ! R13 R(12,14) 1.07 estimate D2E/DX2 ! ! R14 R(13,15) 1.07 estimate D2E/DX2 ! ! R15 R(13,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,7) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,7) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,7) 109.4712 estimate D2E/DX2 ! ! A7 A(1,2,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,2,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,2,12) 109.4712 estimate D2E/DX2 ! ! A10 A(5,2,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,2,12) 109.4712 estimate D2E/DX2 ! ! A12 A(6,2,12) 109.4712 estimate D2E/DX2 ! ! A13 A(1,7,8) 120.0672 estimate D2E/DX2 ! ! A14 A(1,7,9) 120.0868 estimate D2E/DX2 ! ! A15 A(8,7,9) 119.6996 estimate D2E/DX2 ! ! A16 A(7,8,10) 120.0 estimate D2E/DX2 ! ! A17 A(7,8,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,8,11) 120.0 estimate D2E/DX2 ! ! A19 A(2,12,13) 120.0672 estimate D2E/DX2 ! ! A20 A(2,12,14) 120.0868 estimate D2E/DX2 ! ! A21 A(13,12,14) 119.6996 estimate D2E/DX2 ! ! A22 A(12,13,15) 120.0 estimate D2E/DX2 ! ! A23 A(12,13,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,13,16) 120.0 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 60.0 estimate D2E/DX2 ! ! D2 D(3,1,2,6) 180.0 estimate D2E/DX2 ! ! D3 D(3,1,2,12) -60.0 estimate D2E/DX2 ! ! D4 D(4,1,2,5) -60.0 estimate D2E/DX2 ! ! D5 D(4,1,2,6) 60.0 estimate D2E/DX2 ! ! D6 D(4,1,2,12) -180.0 estimate D2E/DX2 ! ! D7 D(7,1,2,5) -180.0 estimate D2E/DX2 ! ! D8 D(7,1,2,6) -60.0 estimate D2E/DX2 ! ! D9 D(7,1,2,12) 60.0 estimate D2E/DX2 ! ! D10 D(2,1,7,8) 103.53 estimate D2E/DX2 ! ! D11 D(2,1,7,9) -72.0602 estimate D2E/DX2 ! ! D12 D(3,1,7,8) -136.47 estimate D2E/DX2 ! ! D13 D(3,1,7,9) 47.9398 estimate D2E/DX2 ! ! D14 D(4,1,7,8) -16.47 estimate D2E/DX2 ! ! D15 D(4,1,7,9) 167.9398 estimate D2E/DX2 ! ! D16 D(1,2,12,13) 177.7951 estimate D2E/DX2 ! ! D17 D(1,2,12,14) 2.2049 estimate D2E/DX2 ! ! D18 D(5,2,12,13) 57.7951 estimate D2E/DX2 ! ! D19 D(5,2,12,14) -117.7951 estimate D2E/DX2 ! ! D20 D(6,2,12,13) -62.2049 estimate D2E/DX2 ! ! D21 D(6,2,12,14) 122.2049 estimate D2E/DX2 ! ! D22 D(1,7,8,10) -177.8036 estimate D2E/DX2 ! ! D23 D(1,7,8,11) 2.1964 estimate D2E/DX2 ! ! D24 D(9,7,8,10) -2.1964 estimate D2E/DX2 ! ! D25 D(9,7,8,11) 177.8036 estimate D2E/DX2 ! ! D26 D(2,12,13,15) -177.8036 estimate D2E/DX2 ! ! D27 D(2,12,13,16) 2.1964 estimate D2E/DX2 ! ! D28 D(14,12,13,15) -2.1964 estimate D2E/DX2 ! ! D29 D(14,12,13,16) 177.8036 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.087487 0.753671 -0.231823 2 6 0 2.514824 -0.725640 -0.256743 3 1 0 2.459362 1.217408 0.657873 4 1 0 1.019456 0.816701 -0.247208 5 1 0 2.115584 -1.226707 0.600251 6 1 0 2.142949 -1.189377 -1.146438 7 6 0 2.662094 1.474832 -1.465254 8 6 0 1.858793 1.765424 -2.517314 9 1 0 3.709653 1.684682 -1.524269 10 1 0 2.266507 2.234868 -3.388113 11 1 0 0.816831 1.525416 -2.477170 12 6 0 4.051991 -0.816356 -0.234599 13 6 0 4.660359 -2.026986 -0.205802 14 1 0 4.641043 0.074617 -0.170696 15 1 0 5.727380 -2.088463 -0.154935 16 1 0 4.073676 -2.921365 -0.233932 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.540000 0.000000 3 H 1.070000 2.148263 0.000000 4 H 1.070000 2.148263 1.747303 0.000000 5 H 2.148263 1.070000 2.468846 2.468846 0.000000 6 H 2.148263 1.070000 3.024610 2.468846 1.747303 7 C 1.540000 2.514809 2.148263 2.148263 3.444314 8 C 2.509864 3.427238 3.277623 2.599604 4.328741 9 H 2.273461 2.973869 2.557990 3.101844 3.940918 10 H 3.491155 4.316451 4.176412 3.664917 5.283212 11 H 2.692906 3.588974 3.552643 2.348631 4.327987 12 C 2.514809 1.540000 2.732978 3.444314 2.148263 13 C 3.788456 2.509864 4.014525 4.620005 2.786763 14 H 2.643010 2.273461 2.598505 3.697626 2.943764 15 H 4.618707 3.491155 4.719044 5.532905 3.789195 16 H 4.177420 2.692906 4.531088 4.827170 2.720634 6 7 8 9 10 6 H 0.000000 7 C 2.732978 0.000000 8 C 3.269693 1.355200 0.000000 9 H 3.295078 1.070000 2.101985 0.000000 10 H 4.094609 2.105120 1.070000 2.420597 0.000000 11 H 3.301445 2.105120 1.070000 3.049887 1.853294 12 C 2.148263 2.948875 4.084910 2.834720 4.737359 13 C 2.814913 4.223981 5.251117 4.051997 5.832755 14 H 2.964832 2.748222 4.013273 2.300425 4.544984 15 H 3.826170 4.879547 5.949726 4.492541 6.412665 16 H 2.749574 4.778626 5.664409 4.797202 6.308839 11 12 13 14 15 11 H 0.000000 12 C 4.580315 0.000000 13 C 5.705382 1.355200 0.000000 14 H 4.695662 1.070000 2.101985 0.000000 15 H 6.524292 2.105120 1.070000 2.420597 0.000000 16 H 5.950884 2.105120 1.070000 3.049887 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 0.738184 0.919555 0.435400 2 6 0 -0.583979 0.813022 -0.346991 3 1 0 0.530199 1.168749 1.454981 4 1 0 1.350058 1.681561 -0.000327 5 1 0 -1.098736 1.750202 -0.306747 6 1 0 -0.375993 0.563829 -1.366571 7 6 0 1.479051 -0.429282 0.377479 8 6 0 2.543933 -0.584212 -0.446286 9 1 0 1.112628 -1.266845 0.933468 10 1 0 3.036161 -1.532005 -0.511870 11 1 0 2.892485 0.241255 -1.031107 12 6 0 -1.464620 -0.283695 0.280131 13 6 0 -2.701838 -0.527501 -0.216274 14 1 0 -1.130671 -0.806569 1.151900 15 1 0 -3.326423 -1.265422 0.242274 16 1 0 -3.054100 0.017923 -1.066758 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3098532 1.7410770 1.6048945 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 216.2308634918 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= 9.73D-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=4722868. 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) = -231.679256175 A.U. after 12 cycles NFock= 12 Conv=0.24D-08 -V/T= 2.0024 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17760 -11.17680 -11.16626 -11.16485 -11.16050 Alpha occ. eigenvalues -- -11.15866 -1.09590 -1.03809 -0.97117 -0.85769 Alpha occ. eigenvalues -- -0.77870 -0.74404 -0.65349 -0.62768 -0.61022 Alpha occ. eigenvalues -- -0.58491 -0.55582 -0.52669 -0.50706 -0.47451 Alpha occ. eigenvalues -- -0.46642 -0.35333 -0.35078 Alpha virt. eigenvalues -- 0.16417 0.19539 0.27758 0.28952 0.30956 Alpha virt. eigenvalues -- 0.32456 0.33024 0.34853 0.36219 0.37658 Alpha virt. eigenvalues -- 0.39466 0.41144 0.44868 0.48109 0.52064 Alpha virt. eigenvalues -- 0.55797 0.58456 0.85230 0.93888 0.94776 Alpha virt. eigenvalues -- 0.96071 0.97161 1.01748 1.02037 1.04076 Alpha virt. eigenvalues -- 1.05831 1.09007 1.10007 1.10209 1.15885 Alpha virt. eigenvalues -- 1.19097 1.19539 1.29119 1.31814 1.34863 Alpha virt. eigenvalues -- 1.36335 1.38388 1.40567 1.41606 1.43306 Alpha virt. eigenvalues -- 1.45120 1.46862 1.59645 1.64795 1.68626 Alpha virt. eigenvalues -- 1.74504 1.76876 1.99667 2.05883 2.28201 Alpha virt. eigenvalues -- 2.56139 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.435837 0.248530 0.384984 0.396870 -0.040010 -0.041909 2 C 0.248530 5.462938 -0.048097 -0.041384 0.386236 0.383225 3 H 0.384984 -0.048097 0.504802 -0.021529 -0.001136 0.003359 4 H 0.396870 -0.041384 -0.021529 0.481761 -0.001495 -0.001301 5 H -0.040010 0.386236 -0.001136 -0.001495 0.489458 -0.021757 6 H -0.041909 0.383225 0.003359 -0.001301 -0.021757 0.483022 7 C 0.281781 -0.100594 -0.046611 -0.044017 0.004308 -0.000597 8 C -0.085747 0.000762 0.002151 0.000047 -0.000037 0.002147 9 H -0.031036 -0.000267 -0.000676 0.001584 -0.000024 0.000123 10 H 0.002578 -0.000076 -0.000057 0.000076 0.000001 -0.000016 11 H -0.001934 0.000121 0.000062 0.002023 -0.000003 0.000132 12 C -0.083497 0.264294 -0.001325 0.003834 -0.045308 -0.045253 13 C 0.003143 -0.085003 0.000022 -0.000055 -0.002273 -0.001629 14 H -0.004260 -0.033087 0.001384 0.000070 0.001500 0.001609 15 H -0.000073 0.002497 0.000000 0.000000 -0.000010 -0.000018 16 H 0.000005 -0.001061 0.000003 0.000000 0.000753 0.000740 7 8 9 10 11 12 1 C 0.281781 -0.085747 -0.031036 0.002578 -0.001934 -0.083497 2 C -0.100594 0.000762 -0.000267 -0.000076 0.000121 0.264294 3 H -0.046611 0.002151 -0.000676 -0.000057 0.000062 -0.001325 4 H -0.044017 0.000047 0.001584 0.000076 0.002023 0.003834 5 H 0.004308 -0.000037 -0.000024 0.000001 -0.000003 -0.045308 6 H -0.000597 0.002147 0.000123 -0.000016 0.000132 -0.045253 7 C 5.306330 0.532909 0.397629 -0.051248 -0.054122 -0.004375 8 C 0.532909 5.211041 -0.039150 0.394410 0.399713 0.000161 9 H 0.397629 -0.039150 0.443462 -0.001186 0.001981 0.000900 10 H -0.051248 0.394410 -0.001186 0.463360 -0.018847 0.000001 11 H -0.054122 0.399713 0.001981 -0.018847 0.464232 -0.000003 12 C -0.004375 0.000161 0.000900 0.000001 -0.000003 5.300337 13 C -0.000070 -0.000012 0.000031 0.000000 0.000000 0.542514 14 H 0.000319 0.000059 0.001538 -0.000002 0.000001 0.399766 15 H 0.000002 0.000000 -0.000001 0.000000 0.000000 -0.050734 16 H -0.000001 0.000000 0.000000 0.000000 0.000000 -0.054746 13 14 15 16 1 C 0.003143 -0.004260 -0.000073 0.000005 2 C -0.085003 -0.033087 0.002497 -0.001061 3 H 0.000022 0.001384 0.000000 0.000003 4 H -0.000055 0.000070 0.000000 0.000000 5 H -0.002273 0.001500 -0.000010 0.000753 6 H -0.001629 0.001609 -0.000018 0.000740 7 C -0.000070 0.000319 0.000002 -0.000001 8 C -0.000012 0.000059 0.000000 0.000000 9 H 0.000031 0.001538 -0.000001 0.000000 10 H 0.000000 -0.000002 0.000000 0.000000 11 H 0.000000 0.000001 0.000000 0.000000 12 C 0.542514 0.399766 -0.050734 -0.054746 13 C 5.212458 -0.039507 0.394670 0.400432 14 H -0.039507 0.448208 -0.001322 0.002002 15 H 0.394670 -0.001322 0.464210 -0.018963 16 H 0.400432 0.002002 -0.018963 0.463463 Mulliken charges: 1 1 C -0.465262 2 C -0.439035 3 H 0.222663 4 H 0.223515 5 H 0.229797 6 H 0.238123 7 C -0.221641 8 C -0.418454 9 H 0.225091 10 H 0.211007 11 H 0.206645 12 C -0.226566 13 C -0.424721 14 H 0.221723 15 H 0.209742 16 H 0.207374 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.019084 2 C 0.028885 7 C 0.003450 8 C -0.000802 12 C -0.004843 13 C -0.007606 Electronic spatial extent (au): = 799.5727 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0422 Y= 0.2836 Z= 0.0342 Tot= 0.2888 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0431 YY= -38.0022 ZZ= -39.0258 XY= 0.2021 XZ= -0.8109 YZ= -2.2134 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.0194 YY= 1.0215 ZZ= -0.0021 XY= 0.2021 XZ= -0.8109 YZ= -2.2134 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -4.5207 YYY= 0.6297 ZZZ= 0.3423 XYY= 2.6029 XXY= -4.0863 XXZ= -9.2127 XZZ= -1.2449 YZZ= 0.7063 YYZ= 1.8795 XYZ= 1.9107 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -836.7203 YYYY= -168.9777 ZZZZ= -99.4855 XXXY= 8.3121 XXXZ= -10.0778 YYYX= -5.3106 YYYZ= -4.8188 ZZZX= 0.6450 ZZZY= -3.3573 XXYY= -156.4239 XXZZ= -158.5031 YYZZ= -45.9144 XXYZ= -7.8029 YYXZ= -4.0687 ZZXY= 1.3260 N-N= 2.162308634918D+02 E-N=-9.705471280151D+02 KE= 2.311292523948D+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 0.014979922 0.002296412 -0.021362090 2 6 0.023189779 0.019701940 0.001027432 3 1 0.001641079 0.003933492 0.010572392 4 1 -0.009011044 0.003723465 0.000564166 5 1 -0.003450197 -0.006561370 0.007570671 6 1 -0.004158574 -0.003928038 -0.007268629 7 6 -0.048451912 0.001433549 -0.029791008 8 6 0.037006250 -0.007970316 0.039000068 9 1 0.001600112 0.001292752 0.003678836 10 1 -0.003899170 0.000382278 -0.004149537 11 1 -0.002823642 0.002282120 -0.003924944 12 6 0.007281559 -0.061376626 0.008296704 13 6 -0.017006910 0.052221820 -0.002311660 14 1 -0.001281040 0.002762381 -0.001415562 15 1 0.001756213 -0.005497780 -0.000131056 16 1 0.002627575 -0.004696081 -0.000355785 ------------------------------------------------------------------- Cartesian Forces: Max 0.061376626 RMS 0.017848050 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.043270672 RMS 0.009202454 Search for a local minimum. Step number 1 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.00237 0.00237 0.00237 0.01220 0.01220 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.15967 0.15967 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22006 0.22006 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.53930 RFO step: Lambda=-1.60943050D-02 EMin= 2.36824106D-03 Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.07772280 RMS(Int)= 0.00165085 Iteration 2 RMS(Cart)= 0.00333007 RMS(Int)= 0.00032131 Iteration 3 RMS(Cart)= 0.00000261 RMS(Int)= 0.00032130 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00032130 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91018 0.00948 0.00000 0.03147 0.03147 2.94165 R2 2.02201 0.01107 0.00000 0.02849 0.02849 2.05050 R3 2.02201 0.00921 0.00000 0.02370 0.02370 2.04571 R4 2.91018 -0.01125 0.00000 -0.03732 -0.03732 2.87285 R5 2.02201 0.01042 0.00000 0.02684 0.02684 2.04884 R6 2.02201 0.00919 0.00000 0.02367 0.02367 2.04567 R7 2.91018 -0.00557 0.00000 -0.01850 -0.01850 2.89168 R8 2.56096 -0.04310 0.00000 -0.07760 -0.07760 2.48336 R9 2.02201 0.00162 0.00000 0.00416 0.00416 2.02617 R10 2.02201 0.00206 0.00000 0.00530 0.00530 2.02731 R11 2.02201 0.00209 0.00000 0.00538 0.00538 2.02739 R12 2.56096 -0.04327 0.00000 -0.07791 -0.07791 2.48305 R13 2.02201 0.00151 0.00000 0.00389 0.00389 2.02590 R14 2.02201 0.00206 0.00000 0.00531 0.00531 2.02731 R15 2.02201 0.00249 0.00000 0.00642 0.00642 2.02843 A1 1.91063 -0.00374 0.00000 -0.01005 -0.01088 1.89976 A2 1.91063 -0.00004 0.00000 0.00413 0.00451 1.91514 A3 1.91063 0.00973 0.00000 0.04808 0.04774 1.95838 A4 1.91063 -0.00010 0.00000 -0.02307 -0.02309 1.88754 A5 1.91063 -0.00005 0.00000 0.01815 0.01771 1.92835 A6 1.91063 -0.00581 0.00000 -0.03724 -0.03728 1.87335 A7 1.91063 -0.00281 0.00000 -0.00555 -0.00528 1.90535 A8 1.91063 -0.00591 0.00000 -0.02199 -0.02274 1.88789 A9 1.91063 0.01768 0.00000 0.08247 0.08221 1.99284 A10 1.91063 0.00171 0.00000 -0.01766 -0.01821 1.89242 A11 1.91063 -0.00728 0.00000 -0.03588 -0.03626 1.87438 A12 1.91063 -0.00339 0.00000 -0.00139 -0.00177 1.90886 A13 2.09557 0.01251 0.00000 0.05365 0.05329 2.14886 A14 2.09591 -0.00930 0.00000 -0.04298 -0.04335 2.05257 A15 2.08915 -0.00310 0.00000 -0.00738 -0.00773 2.08142 A16 2.09440 0.00390 0.00000 0.02212 0.02211 2.11650 A17 2.09440 0.00291 0.00000 0.01655 0.01654 2.11093 A18 2.09440 -0.00681 0.00000 -0.03867 -0.03869 2.05571 A19 2.09557 0.01389 0.00000 0.05958 0.05912 2.15469 A20 2.09591 -0.00954 0.00000 -0.04327 -0.04373 2.05218 A21 2.08915 -0.00422 0.00000 -0.01258 -0.01303 2.07612 A22 2.09440 0.00406 0.00000 0.02304 0.02301 2.11741 A23 2.09440 0.00278 0.00000 0.01580 0.01577 2.11016 A24 2.09440 -0.00684 0.00000 -0.03883 -0.03886 2.05553 D1 1.04720 0.00002 0.00000 0.03603 0.03614 1.08334 D2 3.14159 -0.00323 0.00000 -0.00247 -0.00234 3.13925 D3 -1.04720 -0.00018 0.00000 0.03286 0.03266 -1.01454 D4 -1.04720 0.00245 0.00000 0.06791 0.06810 -0.97910 D5 1.04720 -0.00080 0.00000 0.02941 0.02961 1.07681 D6 3.14159 0.00226 0.00000 0.06474 0.06461 -3.07698 D7 3.14159 0.00363 0.00000 0.08155 0.08155 -3.06004 D8 -1.04720 0.00038 0.00000 0.04305 0.04306 -1.00414 D9 1.04720 0.00343 0.00000 0.07838 0.07806 1.12526 D10 1.80694 0.00117 0.00000 0.02344 0.02267 1.82961 D11 -1.25769 -0.00035 0.00000 -0.02575 -0.02611 -1.28379 D12 -2.38185 0.00253 0.00000 0.05169 0.05181 -2.33004 D13 0.83671 0.00101 0.00000 0.00250 0.00303 0.83974 D14 -0.28746 -0.00118 0.00000 0.01175 0.01178 -0.27568 D15 2.93110 -0.00270 0.00000 -0.03744 -0.03700 2.89410 D16 3.10311 0.00172 0.00000 0.04909 0.04831 -3.13176 D17 0.03848 0.00003 0.00000 -0.00642 -0.00680 0.03168 D18 1.00871 -0.00121 0.00000 0.02736 0.02758 1.03630 D19 -2.05591 -0.00290 0.00000 -0.02816 -0.02753 -2.08344 D20 -1.08568 0.00323 0.00000 0.07181 0.07176 -1.01392 D21 2.13288 0.00154 0.00000 0.01629 0.01665 2.14953 D22 -3.10326 -0.00014 0.00000 -0.01256 -0.01287 -3.11613 D23 0.03833 0.00030 0.00000 -0.00242 -0.00273 0.03561 D24 -0.03833 0.00110 0.00000 0.03485 0.03516 -0.00317 D25 3.10326 0.00153 0.00000 0.04499 0.04531 -3.13462 D26 -3.10326 -0.00091 0.00000 -0.03132 -0.03162 -3.13488 D27 0.03833 -0.00030 0.00000 -0.01718 -0.01748 0.02086 D28 -0.03833 0.00053 0.00000 0.02261 0.02291 -0.01543 D29 3.10326 0.00114 0.00000 0.03675 0.03705 3.14031 Item Value Threshold Converged? Maximum Force 0.043271 0.000450 NO RMS Force 0.009202 0.000300 NO Maximum Displacement 0.176919 0.001800 NO RMS Displacement 0.075696 0.001200 NO Predicted change in Energy=-8.808888D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.111082 0.770789 -0.277102 2 6 0 2.571897 -0.716010 -0.261340 3 1 0 2.472178 1.259252 0.622012 4 1 0 1.029581 0.818226 -0.275451 5 1 0 2.133390 -1.215560 0.595197 6 1 0 2.204174 -1.192918 -1.160893 7 6 0 2.594992 1.509224 -1.514721 8 6 0 1.808961 1.812090 -2.523377 9 1 0 3.634596 1.766775 -1.564821 10 1 0 2.187193 2.313849 -3.392911 11 1 0 0.763417 1.572803 -2.499255 12 6 0 4.088219 -0.901367 -0.172180 13 6 0 4.674608 -2.077141 -0.157242 14 1 0 4.692683 -0.019005 -0.098909 15 1 0 5.741342 -2.167430 -0.087647 16 1 0 4.099677 -2.980854 -0.227533 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.556653 0.000000 3 H 1.085077 2.166082 0.000000 4 H 1.082542 2.175504 1.755287 0.000000 5 H 2.169559 1.084202 2.498037 2.472390 0.000000 6 H 2.155434 1.082523 3.043634 2.491661 1.757661 7 C 1.520249 2.554049 2.154808 2.112766 3.476964 8 C 2.494260 3.477092 3.261741 2.578443 4.358603 9 H 2.229642 2.998769 2.528050 3.057503 3.976634 10 H 3.477800 4.374332 4.160889 3.646301 5.325845 11 H 2.719814 3.676619 3.572182 2.363373 4.384909 12 C 2.591560 1.530209 2.812579 3.510403 2.123426 13 C 3.833633 2.506972 4.073015 4.656539 2.786804 14 H 2.705585 2.238288 2.661636 3.761707 2.909210 15 H 4.674165 3.490297 4.788862 5.581229 3.793369 16 H 4.246385 2.732173 4.620495 4.884751 2.767567 6 7 8 9 10 6 H 0.000000 7 C 2.753090 0.000000 8 C 3.323045 1.314138 0.000000 9 H 3.311955 1.072203 2.062481 0.000000 10 H 4.156875 2.083583 1.072805 2.395032 0.000000 11 H 3.393553 2.080388 1.072848 3.025634 1.837093 12 C 2.147599 3.137370 4.252762 3.043715 4.931999 13 C 2.809308 4.362289 5.379279 4.223576 5.994796 14 H 2.949332 2.956402 4.188890 2.541152 4.750803 15 H 3.822707 5.045181 6.101883 4.700893 6.605953 16 H 2.767816 4.907314 5.787105 4.954252 6.458412 11 12 13 14 15 11 H 0.000000 12 C 4.753009 0.000000 13 C 5.839909 1.313972 0.000000 14 H 4.871821 1.072058 2.059042 0.000000 15 H 6.677195 2.083958 1.072808 2.390721 0.000000 16 H 6.084993 2.080255 1.073398 3.023367 1.837469 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 0.756910 0.876210 0.422374 2 6 0 -0.602420 0.762173 -0.327551 3 1 0 0.565575 1.146077 1.455793 4 1 0 1.356559 1.658645 -0.024967 5 1 0 -1.097796 1.726509 -0.315219 6 1 0 -0.398802 0.495199 -1.356687 7 6 0 1.563304 -0.410454 0.349020 8 6 0 2.613378 -0.556471 -0.427499 9 1 0 1.233522 -1.238140 0.945509 10 1 0 3.147208 -1.485908 -0.473150 11 1 0 2.970562 0.255545 -1.030867 12 6 0 -1.569518 -0.256677 0.279249 13 6 0 -2.761432 -0.506949 -0.213931 14 1 0 -1.255160 -0.773381 1.164406 15 1 0 -3.414595 -1.224805 0.243209 16 1 0 -3.108405 -0.006735 -1.098000 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9314856 1.6407855 1.5323149 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 215.3324093895 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= 9.35D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999996 0.002750 0.000330 -0.000692 Ang= 0.33 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=4722686. 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) = -231.687079669 A.U. after 12 cycles NFock= 12 Conv=0.25D-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 0.005891146 -0.000191692 -0.004444837 2 6 0.004485312 0.004102659 0.000303244 3 1 -0.000116031 0.001015819 -0.000020938 4 1 -0.001049443 -0.002902733 0.003348606 5 1 -0.003427545 0.000440170 -0.000385249 6 1 -0.000706709 -0.001279086 -0.000190797 7 6 -0.000923614 -0.004743355 0.004763248 8 6 0.001151994 0.001563687 0.000215748 9 1 0.002754160 -0.000591273 0.001496905 10 1 -0.002162339 -0.000034531 -0.001205318 11 1 -0.001559012 0.000683013 -0.002753748 12 6 -0.005896235 0.002476724 -0.000235030 13 6 -0.000044145 0.000959394 -0.001548596 14 1 -0.000144812 0.003517840 -0.000023887 15 1 -0.000168124 -0.002226664 0.000451961 16 1 0.001915397 -0.002789974 0.000228689 ------------------------------------------------------------------- Cartesian Forces: Max 0.005896235 RMS 0.002404866 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.006162067 RMS 0.002177196 Search for a local minimum. Step number 2 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -7.82D-03 DEPred=-8.81D-03 R= 8.88D-01 TightC=F SS= 1.41D+00 RLast= 3.07D-01 DXNew= 5.0454D-01 9.2074D-01 Trust test= 8.88D-01 RLast= 3.07D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00244 0.01232 0.01255 Eigenvalues --- 0.02680 0.02681 0.02682 0.02693 0.03845 Eigenvalues --- 0.04066 0.05299 0.05309 0.09173 0.09450 Eigenvalues --- 0.12802 0.13081 0.14676 0.15996 0.15998 Eigenvalues --- 0.16000 0.16000 0.16023 0.20918 0.21998 Eigenvalues --- 0.22003 0.23956 0.27856 0.28519 0.29524 Eigenvalues --- 0.36558 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37533 Eigenvalues --- 0.53925 0.58859 RFO step: Lambda=-1.78339865D-03 EMin= 2.36389945D-03 Quartic linear search produced a step of -0.02936. Iteration 1 RMS(Cart)= 0.06059822 RMS(Int)= 0.00200050 Iteration 2 RMS(Cart)= 0.00297620 RMS(Int)= 0.00004975 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00004965 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004965 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.94165 -0.00616 -0.00092 -0.01743 -0.01836 2.92329 R2 2.05050 0.00040 -0.00084 0.00403 0.00319 2.05369 R3 2.04571 0.00093 -0.00070 0.00488 0.00419 2.04989 R4 2.87285 -0.00380 0.00110 -0.01673 -0.01563 2.85722 R5 2.04884 0.00088 -0.00079 0.00509 0.00430 2.05314 R6 2.04567 0.00096 -0.00069 0.00497 0.00427 2.04995 R7 2.89168 -0.00460 0.00054 -0.01743 -0.01689 2.87479 R8 2.48336 0.00492 0.00228 0.00066 0.00294 2.48630 R9 2.02617 0.00246 -0.00012 0.00679 0.00666 2.03284 R10 2.02731 0.00020 -0.00016 0.00107 0.00091 2.02822 R11 2.02739 0.00131 -0.00016 0.00394 0.00378 2.03117 R12 2.48305 0.00438 0.00229 -0.00033 0.00196 2.48500 R13 2.02590 0.00281 -0.00011 0.00767 0.00756 2.03345 R14 2.02731 0.00005 -0.00016 0.00069 0.00053 2.02784 R15 2.02843 0.00131 -0.00019 0.00405 0.00386 2.03229 A1 1.89976 0.00159 0.00032 0.00007 0.00034 1.90010 A2 1.91514 -0.00203 -0.00013 -0.01504 -0.01520 1.89994 A3 1.95838 -0.00262 -0.00140 -0.00521 -0.00660 1.95178 A4 1.88754 -0.00071 0.00068 -0.00890 -0.00832 1.87922 A5 1.92835 -0.00032 -0.00052 -0.00511 -0.00565 1.92270 A6 1.87335 0.00412 0.00109 0.03406 0.03519 1.90854 A7 1.90535 -0.00032 0.00016 -0.00839 -0.00813 1.89722 A8 1.88789 0.00214 0.00067 0.00386 0.00456 1.89246 A9 1.99284 -0.00573 -0.00241 -0.01531 -0.01767 1.97518 A10 1.89242 -0.00141 0.00053 -0.01094 -0.01050 1.88193 A11 1.87438 0.00400 0.00106 0.02504 0.02607 1.90044 A12 1.90886 0.00142 0.00005 0.00550 0.00552 1.91438 A13 2.14886 0.00322 -0.00156 0.01969 0.01809 2.16695 A14 2.05257 -0.00363 0.00127 -0.02361 -0.02237 2.03020 A15 2.08142 0.00042 0.00023 0.00435 0.00455 2.08598 A16 2.11650 0.00134 -0.00065 0.01037 0.00970 2.12621 A17 2.11093 0.00233 -0.00049 0.01567 0.01517 2.12610 A18 2.05571 -0.00366 0.00114 -0.02595 -0.02483 2.03088 A19 2.15469 0.00208 -0.00174 0.01535 0.01357 2.16826 A20 2.05218 -0.00318 0.00128 -0.02193 -0.02070 2.03148 A21 2.07612 0.00111 0.00038 0.00700 0.00733 2.08345 A22 2.11741 0.00089 -0.00068 0.00783 0.00710 2.12450 A23 2.11016 0.00273 -0.00046 0.01804 0.01752 2.12769 A24 2.05553 -0.00361 0.00114 -0.02564 -0.02455 2.03098 D1 1.08334 0.00076 -0.00106 0.06331 0.06229 1.14564 D2 3.13925 0.00010 0.00007 0.04777 0.04785 -3.09608 D3 -1.01454 -0.00033 -0.00096 0.04744 0.04649 -0.96805 D4 -0.97910 0.00186 -0.00200 0.08276 0.08075 -0.89835 D5 1.07681 0.00120 -0.00087 0.06722 0.06631 1.14312 D6 -3.07698 0.00077 -0.00190 0.06689 0.06495 -3.01203 D7 -3.06004 -0.00028 -0.00239 0.05340 0.05104 -3.00900 D8 -1.00414 -0.00093 -0.00126 0.03785 0.03660 -0.96753 D9 1.12526 -0.00136 -0.00229 0.03753 0.03524 1.16050 D10 1.82961 -0.00003 -0.00067 0.09020 0.08950 1.91911 D11 -1.28379 -0.00022 0.00077 0.07246 0.07328 -1.21052 D12 -2.33004 -0.00003 -0.00152 0.08306 0.08149 -2.24856 D13 0.83974 -0.00022 -0.00009 0.06532 0.06526 0.90500 D14 -0.27568 0.00135 -0.00035 0.08952 0.08913 -0.18655 D15 2.89410 0.00116 0.00109 0.07178 0.07291 2.96701 D16 -3.13176 -0.00003 -0.00142 0.06444 0.06292 -3.06884 D17 0.03168 -0.00028 0.00020 0.04150 0.04172 0.07340 D18 1.03630 0.00118 -0.00081 0.06696 0.06618 1.10248 D19 -2.08344 0.00093 0.00081 0.04402 0.04498 -2.03846 D20 -1.01392 -0.00014 -0.00211 0.06301 0.06078 -0.95313 D21 2.14953 -0.00039 -0.00049 0.04007 0.03958 2.18911 D22 -3.11613 0.00004 0.00038 -0.00392 -0.00360 -3.11973 D23 0.03561 -0.00029 0.00008 -0.01390 -0.01388 0.02173 D24 -0.00317 0.00017 -0.00103 0.01368 0.01271 0.00953 D25 -3.13462 -0.00016 -0.00133 0.00370 0.00243 -3.13219 D26 -3.13488 0.00036 0.00093 0.00362 0.00446 -3.13042 D27 0.02086 -0.00025 0.00051 -0.01544 -0.01502 0.00584 D28 -0.01543 0.00056 -0.00067 0.02651 0.02592 0.01050 D29 3.14031 -0.00005 -0.00109 0.00745 0.00645 -3.13642 Item Value Threshold Converged? Maximum Force 0.006162 0.000450 NO RMS Force 0.002177 0.000300 NO Maximum Displacement 0.264711 0.001800 NO RMS Displacement 0.061239 0.001200 NO Predicted change in Energy=-9.816082D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.119657 0.756689 -0.290141 2 6 0 2.563719 -0.724703 -0.253974 3 1 0 2.508450 1.261718 0.590112 4 1 0 1.036771 0.799382 -0.242883 5 1 0 2.086624 -1.210850 0.592474 6 1 0 2.211541 -1.210459 -1.157729 7 6 0 2.594352 1.455446 -1.544126 8 6 0 1.800991 1.840846 -2.520394 9 1 0 3.653437 1.626696 -1.622909 10 1 0 2.181086 2.316948 -3.404025 11 1 0 0.736862 1.695935 -2.476519 12 6 0 4.070692 -0.895082 -0.134524 13 6 0 4.688609 -2.055490 -0.164081 14 1 0 4.646361 0.006624 -0.018637 15 1 0 5.754619 -2.129793 -0.065996 16 1 0 4.154220 -2.981182 -0.282820 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546940 0.000000 3 H 1.086766 2.159029 0.000000 4 H 1.084757 2.157436 1.753133 0.000000 5 H 2.156690 1.086477 2.508293 2.416825 0.000000 6 H 2.151934 1.084785 3.042164 2.501297 1.754655 7 C 1.511977 2.533472 2.144734 2.133006 3.454270 8 C 2.500194 3.507200 3.242088 2.618347 4.368567 9 H 2.210354 2.930964 2.518266 3.071785 3.926129 10 H 3.483454 4.395551 4.144129 3.688534 5.331631 11 H 2.752191 3.759867 3.568094 2.425466 4.437339 12 C 2.561075 1.521271 2.759979 3.476727 2.136531 13 C 3.811005 2.508831 4.040516 4.635993 2.838331 14 H 2.649632 2.219825 2.552744 3.702418 2.899648 15 H 4.647039 3.491627 4.740299 5.556028 3.838259 16 H 4.255724 2.760838 4.633872 4.900281 2.859226 6 7 8 9 10 6 H 0.000000 7 C 2.720826 0.000000 8 C 3.366878 1.315694 0.000000 9 H 3.216350 1.075730 2.069515 0.000000 10 H 4.182030 2.090980 1.073289 2.411771 0.000000 11 H 3.515823 2.092238 1.074847 3.039713 1.825297 12 C 2.145426 3.113124 4.281264 2.957830 4.957559 13 C 2.799514 4.314755 5.391844 4.093685 5.991922 14 H 2.950791 2.938868 4.209428 2.486809 4.782889 15 H 3.819745 5.002609 6.117288 4.577134 6.609545 16 H 2.770366 4.869061 5.813466 4.824849 6.457969 11 12 13 14 15 11 H 0.000000 12 C 4.828327 0.000000 13 C 5.919195 1.315006 0.000000 14 H 4.917229 1.076057 2.067669 0.000000 15 H 6.754606 2.089215 1.073088 2.407230 0.000000 16 H 6.194036 2.093032 1.075443 3.039569 1.825692 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 0.744444 0.864021 0.413604 2 6 0 -0.605240 0.771590 -0.336617 3 1 0 0.551365 1.101588 1.456361 4 1 0 1.324695 1.678024 -0.007591 5 1 0 -1.067228 1.754917 -0.344986 6 1 0 -0.407298 0.488905 -1.365047 7 6 0 1.534671 -0.420805 0.309492 8 6 0 2.641999 -0.552485 -0.388746 9 1 0 1.139081 -1.268473 0.840681 10 1 0 3.162809 -1.488768 -0.452623 11 1 0 3.074287 0.271747 -0.926394 12 6 0 -1.572003 -0.221380 0.290794 13 6 0 -2.746936 -0.529231 -0.213192 14 1 0 -1.251396 -0.688310 1.205718 15 1 0 -3.402064 -1.228965 0.269196 16 1 0 -3.105857 -0.090921 -1.127324 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0492633 1.6454800 1.5323501 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 215.6935953085 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= 9.33D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999995 0.002444 0.002107 -0.000305 Ang= 0.37 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=4722656. 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) = -231.688142595 A.U. after 11 cycles NFock= 11 Conv=0.70D-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 -0.000008751 0.000130697 -0.000795152 2 6 0.000744131 -0.000340179 0.000360706 3 1 -0.000180636 0.000310825 -0.000385096 4 1 0.000432260 0.000362141 0.000174610 5 1 -0.000108295 0.000108838 -0.000520867 6 1 -0.000116530 -0.000457235 0.000773273 7 6 -0.000554682 0.000359498 0.001728156 8 6 -0.000168965 0.000217356 -0.000662813 9 1 0.000134441 -0.000809081 -0.000253777 10 1 -0.000135904 0.000160971 -0.000049026 11 1 0.000078229 0.000043878 -0.000151896 12 6 -0.001369132 0.001054097 -0.001438844 13 6 0.000782676 -0.000806378 0.000387812 14 1 0.000012476 -0.000191339 0.001135506 15 1 0.000165935 -0.000248309 -0.000146155 16 1 0.000292748 0.000104221 -0.000156436 ------------------------------------------------------------------- Cartesian Forces: Max 0.001728156 RMS 0.000576825 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001420120 RMS 0.000402579 Search for a local minimum. Step number 3 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 1 2 3 DE= -1.06D-03 DEPred=-9.82D-04 R= 1.08D+00 TightC=F SS= 1.41D+00 RLast= 3.04D-01 DXNew= 8.4853D-01 9.1101D-01 Trust test= 1.08D+00 RLast= 3.04D-01 DXMaxT set to 8.49D-01 ITU= 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00186 0.00240 0.00251 0.01249 0.01346 Eigenvalues --- 0.02679 0.02681 0.02689 0.02713 0.03925 Eigenvalues --- 0.04034 0.05264 0.05352 0.09157 0.09492 Eigenvalues --- 0.12766 0.13339 0.14573 0.15999 0.16000 Eigenvalues --- 0.16000 0.16005 0.16115 0.20212 0.21978 Eigenvalues --- 0.22014 0.23762 0.27791 0.28520 0.30822 Eigenvalues --- 0.37058 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37326 0.37553 Eigenvalues --- 0.53960 0.58221 RFO step: Lambda=-6.26708377D-04 EMin= 1.85564072D-03 Quartic linear search produced a step of 0.21589. Iteration 1 RMS(Cart)= 0.09750461 RMS(Int)= 0.00516856 Iteration 2 RMS(Cart)= 0.00706786 RMS(Int)= 0.00003131 Iteration 3 RMS(Cart)= 0.00001864 RMS(Int)= 0.00002914 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002914 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92329 0.00087 -0.00396 0.00332 -0.00064 2.92265 R2 2.05369 -0.00023 0.00069 0.00009 0.00078 2.05447 R3 2.04989 -0.00041 0.00090 -0.00053 0.00038 2.05027 R4 2.85722 -0.00072 -0.00337 -0.00464 -0.00801 2.84921 R5 2.05314 -0.00041 0.00093 -0.00044 0.00049 2.05363 R6 2.04995 -0.00040 0.00092 -0.00050 0.00043 2.05037 R7 2.87479 -0.00012 -0.00365 -0.00181 -0.00545 2.86933 R8 2.48630 0.00090 0.00064 0.00034 0.00098 2.48728 R9 2.03284 0.00002 0.00144 0.00052 0.00195 2.03479 R10 2.02822 0.00006 0.00020 0.00037 0.00057 2.02879 R11 2.03117 -0.00009 0.00082 0.00004 0.00086 2.03202 R12 2.48500 0.00142 0.00042 0.00141 0.00183 2.48684 R13 2.03345 -0.00003 0.00163 0.00039 0.00202 2.03547 R14 2.02784 0.00017 0.00011 0.00068 0.00079 2.02864 R15 2.03229 -0.00022 0.00083 -0.00034 0.00050 2.03279 A1 1.90010 0.00008 0.00007 -0.00049 -0.00044 1.89966 A2 1.89994 0.00049 -0.00328 0.00665 0.00334 1.90328 A3 1.95178 -0.00003 -0.00142 0.00116 -0.00028 1.95150 A4 1.87922 -0.00018 -0.00180 -0.00382 -0.00562 1.87360 A5 1.92270 -0.00020 -0.00122 -0.00454 -0.00576 1.91694 A6 1.90854 -0.00016 0.00760 0.00097 0.00856 1.91710 A7 1.89722 0.00036 -0.00176 0.00206 0.00034 1.89755 A8 1.89246 0.00029 0.00099 0.00201 0.00301 1.89547 A9 1.97518 -0.00073 -0.00381 -0.00186 -0.00566 1.96952 A10 1.88193 -0.00042 -0.00227 -0.00686 -0.00916 1.87277 A11 1.90044 0.00020 0.00563 0.00158 0.00720 1.90764 A12 1.91438 0.00030 0.00119 0.00273 0.00392 1.91830 A13 2.16695 0.00076 0.00391 0.00614 0.00999 2.17694 A14 2.03020 -0.00053 -0.00483 -0.00533 -0.01021 2.01999 A15 2.08598 -0.00024 0.00098 -0.00102 -0.00009 2.08589 A16 2.12621 0.00011 0.00209 0.00181 0.00390 2.13010 A17 2.12610 0.00010 0.00328 0.00185 0.00512 2.13123 A18 2.03088 -0.00021 -0.00536 -0.00366 -0.00902 2.02185 A19 2.16826 0.00091 0.00293 0.00690 0.00971 2.17797 A20 2.03148 -0.00030 -0.00447 -0.00339 -0.00798 2.02350 A21 2.08345 -0.00061 0.00158 -0.00352 -0.00205 2.08140 A22 2.12450 0.00021 0.00153 0.00241 0.00392 2.12843 A23 2.12769 0.00009 0.00378 0.00196 0.00573 2.13342 A24 2.03098 -0.00030 -0.00530 -0.00432 -0.00964 2.02134 D1 1.14564 0.00027 0.01345 0.04156 0.05502 1.20065 D2 -3.09608 0.00012 0.01033 0.03563 0.04597 -3.05011 D3 -0.96805 0.00024 0.01004 0.03932 0.04935 -0.91870 D4 -0.89835 0.00017 0.01743 0.04269 0.06013 -0.83822 D5 1.14312 0.00002 0.01432 0.03676 0.05108 1.19420 D6 -3.01203 0.00013 0.01402 0.04045 0.05446 -2.95757 D7 -3.00900 0.00005 0.01102 0.03627 0.04729 -2.96171 D8 -0.96753 -0.00009 0.00790 0.03034 0.03824 -0.92929 D9 1.16050 0.00002 0.00761 0.03402 0.04162 1.20212 D10 1.91911 0.00031 0.01932 0.08553 0.10487 2.02398 D11 -1.21052 0.00056 0.01582 0.10628 0.12209 -1.08842 D12 -2.24856 0.00025 0.01759 0.08256 0.10017 -2.14839 D13 0.90500 0.00050 0.01409 0.10330 0.11739 1.02239 D14 -0.18655 -0.00018 0.01924 0.07578 0.09502 -0.09153 D15 2.96701 0.00007 0.01574 0.09652 0.11224 3.07925 D16 -3.06884 0.00021 0.01359 0.13269 0.14627 -2.92257 D17 0.07340 0.00058 0.00901 0.16431 0.17330 0.24671 D18 1.10248 0.00009 0.01429 0.13018 0.14450 1.24698 D19 -2.03846 0.00046 0.00971 0.16180 0.17154 -1.86692 D20 -0.95313 0.00031 0.01312 0.13597 0.14908 -0.80405 D21 2.18911 0.00068 0.00855 0.16759 0.17612 2.36523 D22 -3.11973 0.00001 -0.00078 0.00611 0.00535 -3.11439 D23 0.02173 0.00010 -0.00300 0.00968 0.00669 0.02842 D24 0.00953 -0.00025 0.00274 -0.01528 -0.01254 -0.00301 D25 -3.13219 -0.00016 0.00053 -0.01171 -0.01120 3.13980 D26 -3.13042 0.00007 0.00096 0.01148 0.01244 -3.11798 D27 0.00584 0.00036 -0.00324 0.02335 0.02011 0.02595 D28 0.01050 -0.00032 0.00560 -0.02102 -0.01542 -0.00493 D29 -3.13642 -0.00003 0.00139 -0.00915 -0.00776 3.13901 Item Value Threshold Converged? Maximum Force 0.001420 0.000450 NO RMS Force 0.000403 0.000300 NO Maximum Displacement 0.441748 0.001800 NO RMS Displacement 0.098210 0.001200 NO Predicted change in Energy=-4.160136D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.124287 0.753020 -0.308518 2 6 0 2.559290 -0.728734 -0.223926 3 1 0 2.533735 1.288411 0.544514 4 1 0 1.043139 0.809309 -0.237240 5 1 0 2.051837 -1.193777 0.617038 6 1 0 2.228140 -1.238520 -1.122649 7 6 0 2.587148 1.400552 -1.589040 8 6 0 1.787911 1.862109 -2.527443 9 1 0 3.653641 1.451013 -1.728564 10 1 0 2.164954 2.293977 -3.435144 11 1 0 0.717260 1.831228 -2.432459 12 6 0 4.059559 -0.894156 -0.058620 13 6 0 4.709329 -2.030249 -0.196054 14 1 0 4.604137 -0.006070 0.215125 15 1 0 5.770280 -2.099428 -0.047668 16 1 0 4.213341 -2.945960 -0.465525 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.546602 0.000000 3 H 1.087177 2.158709 0.000000 4 H 1.084956 2.159738 1.750015 0.000000 5 H 2.156831 1.086735 2.529574 2.399920 0.000000 6 H 2.154026 1.085010 3.042730 2.526219 1.749171 7 C 1.507738 2.529461 2.137166 2.135625 3.447301 8 C 2.503369 3.551575 3.212834 2.628327 4.392705 9 H 2.200602 2.865805 2.539195 3.074175 3.881049 10 H 3.485971 4.427664 4.121267 3.699905 5.347654 11 H 2.766475 3.850208 3.529391 2.443257 4.497909 12 C 2.553608 1.518386 2.730478 3.468788 2.139447 13 C 3.800220 2.513441 4.036725 4.637428 2.902252 14 H 2.645766 2.212783 2.463888 3.681058 2.843663 15 H 4.636568 3.495757 4.722642 5.553606 3.884437 16 H 4.251029 2.776750 4.665956 4.919790 2.985663 6 7 8 9 10 6 H 0.000000 7 C 2.703907 0.000000 8 C 3.432368 1.316212 0.000000 9 H 3.103672 1.076764 2.070787 0.000000 10 H 4.222578 2.093934 1.073589 2.416443 0.000000 11 H 3.663566 2.096025 1.075300 3.043414 1.820805 12 C 2.145890 3.126638 4.341943 2.907456 5.015440 13 C 2.764365 4.267840 5.396342 3.947436 5.971974 14 H 2.992314 3.049892 4.352345 2.608536 4.956238 15 H 3.800461 4.975743 6.140221 4.462197 6.616296 16 H 2.699664 4.774825 5.766432 4.608894 6.361719 11 12 13 14 15 11 H 0.000000 12 C 4.922784 0.000000 13 C 5.987414 1.315977 0.000000 14 H 5.049078 1.077126 2.068196 0.000000 15 H 6.831566 2.092693 1.073508 2.410621 0.000000 16 H 6.238023 2.097407 1.075707 3.042854 1.820790 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 0.744120 0.865750 0.369739 2 6 0 -0.613671 0.777982 -0.365571 3 1 0 0.563386 1.116329 1.412092 4 1 0 1.328255 1.672546 -0.060373 5 1 0 -1.040909 1.775175 -0.429348 6 1 0 -0.436342 0.437389 -1.380360 7 6 0 1.514122 -0.427473 0.280608 8 6 0 2.671787 -0.570396 -0.329145 9 1 0 1.045082 -1.283241 0.735673 10 1 0 3.171688 -1.518709 -0.387402 11 1 0 3.176171 0.255004 -0.798808 12 6 0 -1.599600 -0.147138 0.325513 13 6 0 -2.723146 -0.579257 -0.206193 14 1 0 -1.348629 -0.435638 1.332479 15 1 0 -3.398373 -1.216589 0.332599 16 1 0 -3.022003 -0.319070 -1.206259 --------------------------------------------------------------------- Rotational constants (GHZ): 9.0237053 1.6432682 1.5247300 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 215.5928012139 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= 9.37D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999721 0.023439 0.002781 0.000415 Ang= 2.71 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=4722683. 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) = -231.688811254 A.U. after 13 cycles NFock= 13 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 -0.001613576 0.000563519 0.001102326 2 6 -0.000642676 -0.001016671 -0.001249871 3 1 -0.000066929 -0.000148141 0.000084760 4 1 0.000467631 0.000528546 -0.000694176 5 1 0.000920230 0.000677780 0.000546127 6 1 0.000130754 -0.000431468 0.000745912 7 6 0.000835619 -0.000451757 -0.001398963 8 6 -0.000985776 0.000581126 -0.000442034 9 1 -0.000354433 0.000028232 -0.000113813 10 1 0.000683264 0.000049485 0.000433299 11 1 0.000409921 -0.000453006 0.000613128 12 6 0.000336799 -0.000006268 0.000942355 13 6 0.000525515 -0.000904981 -0.001340209 14 1 -0.000074714 -0.000487091 0.000615428 15 1 -0.000073257 0.000677741 0.000303131 16 1 -0.000498371 0.000792953 -0.000147401 ------------------------------------------------------------------- Cartesian Forces: Max 0.001613576 RMS 0.000683169 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.001049244 RMS 0.000441254 Search for a local minimum. Step number 4 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 3 4 DE= -6.69D-04 DEPred=-4.16D-04 R= 1.61D+00 TightC=F SS= 1.41D+00 RLast= 5.01D-01 DXNew= 1.4270D+00 1.5024D+00 Trust test= 1.61D+00 RLast= 5.01D-01 DXMaxT set to 1.43D+00 ITU= 1 1 1 0 Eigenvalues --- 0.00002 0.00241 0.00498 0.01254 0.02192 Eigenvalues --- 0.02671 0.02683 0.02687 0.02924 0.03929 Eigenvalues --- 0.04111 0.05344 0.06167 0.09270 0.09413 Eigenvalues --- 0.12762 0.13328 0.15934 0.15999 0.16000 Eigenvalues --- 0.16001 0.16097 0.18475 0.21611 0.22003 Eigenvalues --- 0.23681 0.26135 0.28332 0.30632 0.34227 Eigenvalues --- 0.36991 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37438 0.38560 Eigenvalues --- 0.54052 0.75125 Eigenvalue 1 is 2.01D-05 Eigenvector: D21 D17 D19 D20 D16 1 0.36187 0.35670 0.35388 0.31744 0.31227 D18 D11 D13 D15 D10 1 0.30945 0.22709 0.21762 0.20853 0.20040 En-DIIS/RFO-DIIS IScMMF= 0 using points: 4 3 RFO step: Lambda=-1.99502750D-04. DidBck=F Rises=F RFO-DIIS coefs: 2.40256 -1.40256 Maximum step size ( 1.427) exceeded in Quadratic search. -- Step size scaled by 0.887 Iteration 1 RMS(Cart)= 0.28293390 RMS(Int)= 0.95816200 Iteration 2 RMS(Cart)= 0.22561898 RMS(Int)= 0.85040615 Iteration 3 RMS(Cart)= 0.22045867 RMS(Int)= 0.74980151 Iteration 4 RMS(Cart)= 0.20650901 RMS(Int)= 0.65428030 Iteration 5 RMS(Cart)= 0.18574802 RMS(Int)= 0.56500916 Iteration 6 RMS(Cart)= 0.14227299 RMS(Int)= 0.48071380 Iteration 7 RMS(Cart)= 0.14212386 RMS(Int)= 0.39740978 Iteration 8 RMS(Cart)= 0.14046043 RMS(Int)= 0.31456812 Iteration 9 RMS(Cart)= 0.13846379 RMS(Int)= 0.23261724 Iteration 10 RMS(Cart)= 0.13631450 RMS(Int)= 0.15297371 Iteration 11 RMS(Cart)= 0.13030459 RMS(Int)= 0.08243844 Iteration 12 RMS(Cart)= 0.09226269 RMS(Int)= 0.02488815 Iteration 13 RMS(Cart)= 0.03511695 RMS(Int)= 0.00929272 Iteration 14 RMS(Cart)= 0.00102495 RMS(Int)= 0.00925532 Iteration 15 RMS(Cart)= 0.00000209 RMS(Int)= 0.00925532 Iteration 16 RMS(Cart)= 0.00000003 RMS(Int)= 0.00925532 Iteration 1 RMS(Cart)= 0.27428032 RMS(Int)= 0.97789144 Iteration 2 RMS(Cart)= 0.22615957 RMS(Int)= 0.87387931 Iteration 3 RMS(Cart)= 0.22030751 RMS(Int)= 0.77656363 Iteration 4 RMS(Cart)= 0.20506446 RMS(Int)= 0.68458801 Iteration 5 RMS(Cart)= 0.16296697 RMS(Int)= 0.59864284 Iteration 6 RMS(Cart)= 0.14433923 RMS(Int)= 0.51510138 Iteration 7 RMS(Cart)= 0.14437117 RMS(Int)= 0.43209873 Iteration 8 RMS(Cart)= 0.14281876 RMS(Int)= 0.34957062 Iteration 9 RMS(Cart)= 0.14120464 RMS(Int)= 0.26799084 Iteration 10 RMS(Cart)= 0.13925487 RMS(Int)= 0.18857776 Iteration 11 RMS(Cart)= 0.13676828 RMS(Int)= 0.11586771 Iteration 12 RMS(Cart)= 0.10184974 RMS(Int)= 0.05636596 Iteration 13 RMS(Cart)= 0.09666792 RMS(Int)= 0.00952557 Iteration 14 RMS(Cart)= 0.00756344 RMS(Int)= 0.00775378 Iteration 15 RMS(Cart)= 0.00003689 RMS(Int)= 0.00775375 Iteration 16 RMS(Cart)= 0.00000054 RMS(Int)= 0.00775375 ITry= 2 IFail=0 DXMaxC= 5.04D+00 DCOld= 5.50D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.25337649 RMS(Int)= 1.04033749 Iteration 2 RMS(Cart)= 0.17599637 RMS(Int)= 0.98581921 Iteration 3 RMS(Cart)= 0.16762617 RMS(Int)= 0.94054533 Iteration 4 RMS(Cart)= 0.15217465 RMS(Int)= 0.90312938 Iteration 5 RMS(Cart)= 0.10792001 RMS(Int)= 0.87200852 Iteration 6 RMS(Cart)= 0.10540628 RMS(Int)= 0.84437729 Iteration 7 RMS(Cart)= 0.10415316 RMS(Int)= 0.82022234 Iteration 8 RMS(Cart)= 0.10430425 RMS(Int)= 0.79990225 Iteration 9 RMS(Cart)= 0.10485871 RMS(Int)= 0.78379864 Iteration 10 RMS(Cart)= 0.10078632 RMS(Int)= 0.77226128 Iteration 11 RMS(Cart)= 0.01688377 RMS(Int)= 0.76309077 Iteration 12 RMS(Cart)= 0.01520470 RMS(Int)= 0.75410396 Iteration 13 RMS(Cart)= 0.01594492 RMS(Int)= 0.74474074 Iteration 14 RMS(Cart)= 0.01736257 RMS(Int)= 0.73490235 Iteration 15 RMS(Cart)= 0.01900302 RMS(Int)= 0.72455380 Iteration 16 RMS(Cart)= 0.02088016 RMS(Int)= 0.71367163 Iteration 17 RMS(Cart)= 0.02305351 RMS(Int)= 0.70222507 Iteration 18 RMS(Cart)= 0.02561096 RMS(Int)= 0.69016140 Iteration 19 RMS(Cart)= 0.02868301 RMS(Int)= 0.67738602 Iteration 20 RMS(Cart)= 0.03246732 RMS(Int)= 0.66373006 Iteration 21 RMS(Cart)= 0.03981367 RMS(Int)= 0.64849294 Iteration 22 RMS(Cart)= 0.05631298 RMS(Int)= 0.62991653 Iteration 23 RMS(Cart)= 0.07683246 RMS(Int)= 0.60595391 Iteration 24 RMS(Cart)= 0.09722807 RMS(Int)= 0.57435944 Iteration 25 RMS(Cart)= 0.11399994 RMS(Int)= 0.53372638 Iteration 26 RMS(Cart)= 0.12713892 RMS(Int)= 0.48418597 Iteration 27 RMS(Cart)= 0.13915939 RMS(Int)= 0.42700019 Iteration 28 RMS(Cart)= 0.14930124 RMS(Int)= 0.36886446 Iteration 29 RMS(Cart)= 0.12585897 RMS(Int)= 0.31617318 Iteration 30 RMS(Cart)= 0.11192873 RMS(Int)= 0.26272815 Iteration 31 RMS(Cart)= 0.12469464 RMS(Int)= 0.20583820 Iteration 32 RMS(Cart)= 0.14582385 RMS(Int)= 0.14549396 Iteration 33 RMS(Cart)= 0.15174213 RMS(Int)= 0.08852359 Iteration 34 RMS(Cart)= 0.14252674 RMS(Int)= 0.03826370 Iteration 35 RMS(Cart)= 0.06503116 RMS(Int)= 0.00831934 Iteration 36 RMS(Cart)= 0.00602954 RMS(Int)= 0.00635475 Iteration 37 RMS(Cart)= 0.00003175 RMS(Int)= 0.00635473 Iteration 38 RMS(Cart)= 0.00000040 RMS(Int)= 0.00635473 ITry= 3 IFail=0 DXMaxC= 7.15D+00 DCOld= 5.04D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.25973658 RMS(Int)= 0.97924211 Iteration 2 RMS(Cart)= 0.20342688 RMS(Int)= 0.88333050 Iteration 3 RMS(Cart)= 0.19520105 RMS(Int)= 0.79532350 Iteration 4 RMS(Cart)= 0.16275726 RMS(Int)= 0.71367826 Iteration 5 RMS(Cart)= 0.15387629 RMS(Int)= 0.63575944 Iteration 6 RMS(Cart)= 0.15459190 RMS(Int)= 0.56018679 Iteration 7 RMS(Cart)= 0.15837230 RMS(Int)= 0.48749805 Iteration 8 RMS(Cart)= 0.16166486 RMS(Int)= 0.41907659 Iteration 9 RMS(Cart)= 0.14803681 RMS(Int)= 0.35700709 Iteration 10 RMS(Cart)= 0.10231424 RMS(Int)= 0.29744047 Iteration 11 RMS(Cart)= 0.09998414 RMS(Int)= 0.23805199 Iteration 12 RMS(Cart)= 0.09937981 RMS(Int)= 0.17870635 Iteration 13 RMS(Cart)= 0.09903506 RMS(Int)= 0.11941293 Iteration 14 RMS(Cart)= 0.09912973 RMS(Int)= 0.06032566 Iteration 15 RMS(Cart)= 0.09742176 RMS(Int)= 0.00844150 Iteration 16 RMS(Cart)= 0.00961220 RMS(Int)= 0.00506900 Iteration 17 RMS(Cart)= 0.00004931 RMS(Int)= 0.00506888 Iteration 18 RMS(Cart)= 0.00000023 RMS(Int)= 0.00506888 ITry= 4 IFail=0 DXMaxC= 6.36D+00 DCOld= 5.04D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.24335668 RMS(Int)= 0.82061382 Iteration 2 RMS(Cart)= 0.20304911 RMS(Int)= 0.72635892 Iteration 3 RMS(Cart)= 0.18847971 RMS(Int)= 0.64044460 Iteration 4 RMS(Cart)= 0.15190782 RMS(Int)= 0.56070057 Iteration 5 RMS(Cart)= 0.15304692 RMS(Int)= 0.48393643 Iteration 6 RMS(Cart)= 0.15567454 RMS(Int)= 0.41026731 Iteration 7 RMS(Cart)= 0.15933693 RMS(Int)= 0.34145829 Iteration 8 RMS(Cart)= 0.13552668 RMS(Int)= 0.27994399 Iteration 9 RMS(Cart)= 0.10289788 RMS(Int)= 0.22047961 Iteration 10 RMS(Cart)= 0.10107441 RMS(Int)= 0.16111621 Iteration 11 RMS(Cart)= 0.10024398 RMS(Int)= 0.10182884 Iteration 12 RMS(Cart)= 0.09957355 RMS(Int)= 0.04285369 Iteration 13 RMS(Cart)= 0.07050528 RMS(Int)= 0.00520301 Iteration 14 RMS(Cart)= 0.00483650 RMS(Int)= 0.00390645 Iteration 15 RMS(Cart)= 0.00001337 RMS(Int)= 0.00390645 Iteration 16 RMS(Cart)= 0.00000006 RMS(Int)= 0.00390645 ITry= 5 IFail=0 DXMaxC= 5.83D+00 DCOld= 5.04D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.22947443 RMS(Int)= 0.68048774 Iteration 2 RMS(Cart)= 0.20051727 RMS(Int)= 0.58828723 Iteration 3 RMS(Cart)= 0.16605620 RMS(Int)= 0.50513512 Iteration 4 RMS(Cart)= 0.15049208 RMS(Int)= 0.42704598 Iteration 5 RMS(Cart)= 0.15077832 RMS(Int)= 0.35255489 Iteration 6 RMS(Cart)= 0.15501756 RMS(Int)= 0.28359852 Iteration 7 RMS(Cart)= 0.12447568 RMS(Int)= 0.22269658 Iteration 8 RMS(Cart)= 0.10356455 RMS(Int)= 0.16330385 Iteration 9 RMS(Cart)= 0.10227751 RMS(Int)= 0.10398185 Iteration 10 RMS(Cart)= 0.10137007 RMS(Int)= 0.04491083 Iteration 11 RMS(Cart)= 0.07480553 RMS(Int)= 0.00467709 Iteration 12 RMS(Cart)= 0.00517050 RMS(Int)= 0.00287747 Iteration 13 RMS(Cart)= 0.00001373 RMS(Int)= 0.00287746 Iteration 14 RMS(Cart)= 0.00000003 RMS(Int)= 0.00287746 ITry= 6 IFail=0 DXMaxC= 4.93D+00 DCOld= 5.04D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.21701639 RMS(Int)= 0.54089108 Iteration 2 RMS(Cart)= 0.19521535 RMS(Int)= 0.45149790 Iteration 3 RMS(Cart)= 0.14773631 RMS(Int)= 0.37115007 Iteration 4 RMS(Cart)= 0.14694983 RMS(Int)= 0.29550155 Iteration 5 RMS(Cart)= 0.14997646 RMS(Int)= 0.22630592 Iteration 6 RMS(Cart)= 0.11519900 RMS(Int)= 0.16598289 Iteration 7 RMS(Cart)= 0.10393414 RMS(Int)= 0.10665017 Iteration 8 RMS(Cart)= 0.10319942 RMS(Int)= 0.04750204 Iteration 9 RMS(Cart)= 0.08074750 RMS(Int)= 0.00447746 Iteration 10 RMS(Cart)= 0.00544969 RMS(Int)= 0.00199175 Iteration 11 RMS(Cart)= 0.00001323 RMS(Int)= 0.00199173 Iteration 12 RMS(Cart)= 0.00000002 RMS(Int)= 0.00199173 ITry= 7 IFail=0 DXMaxC= 3.83D+00 DCOld= 4.93D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Iteration 1 RMS(Cart)= 0.20583670 RMS(Int)= 0.40197189 Iteration 2 RMS(Cart)= 0.17200489 RMS(Int)= 0.31632270 Iteration 3 RMS(Cart)= 0.14455136 RMS(Int)= 0.23876768 Iteration 4 RMS(Cart)= 0.14432141 RMS(Int)= 0.16924859 Iteration 5 RMS(Cart)= 0.10849671 RMS(Int)= 0.10944561 Iteration 6 RMS(Cart)= 0.10398424 RMS(Int)= 0.05025169 Iteration 7 RMS(Cart)= 0.08648759 RMS(Int)= 0.00454515 Iteration 8 RMS(Cart)= 0.00575720 RMS(Int)= 0.00125895 Iteration 9 RMS(Cart)= 0.00001330 RMS(Int)= 0.00125891 Iteration 10 RMS(Cart)= 0.00000001 RMS(Int)= 0.00125891 ITry= 8 IFail=0 DXMaxC= 2.68D+00 DCOld= 3.83D+00 DXMaxT= 1.43D+00 DXLimC= 3.00D+00 Rises=F Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92265 0.00087 -0.00079 -0.01547 -0.00543 2.91722 R2 2.05447 -0.00003 0.00097 0.01879 0.00661 2.06107 R3 2.05027 -0.00048 0.00047 0.00805 0.00288 2.05315 R4 2.84921 0.00085 -0.00996 -0.17222 -0.06163 2.78758 R5 2.05363 -0.00030 0.00061 0.01164 0.00410 2.05773 R6 2.05037 -0.00046 0.00053 0.00929 0.00331 2.05369 R7 2.86933 0.00025 -0.00678 -0.12274 -0.04360 2.82573 R8 2.48728 -0.00043 0.00122 0.01812 0.00665 2.49393 R9 2.03479 -0.00033 0.00243 0.04297 0.01532 2.05011 R10 2.02879 -0.00011 0.00070 0.01200 0.00430 2.03309 R11 2.03202 -0.00034 0.00106 0.01824 0.00654 2.03856 R12 2.48684 -0.00039 0.00228 0.03587 0.01304 2.49988 R13 2.03547 -0.00028 0.00251 0.04510 0.01604 2.05151 R14 2.02864 -0.00007 0.00099 0.01680 0.00603 2.03466 R15 2.03279 -0.00041 0.00062 0.01038 0.00373 2.03652 A1 1.89966 -0.00012 -0.00055 -0.01343 -0.00515 1.89451 A2 1.90328 0.00090 0.00415 0.07882 0.02635 1.92963 A3 1.95150 -0.00067 -0.00035 -0.01587 -0.00641 1.94509 A4 1.87360 -0.00005 -0.00699 -0.12043 -0.04210 1.83149 A5 1.91694 0.00035 -0.00717 -0.12342 -0.04408 1.87286 A6 1.91710 -0.00037 0.01065 0.18934 0.06674 1.98384 A7 1.89755 0.00038 0.00042 0.00874 0.00360 1.90115 A8 1.89547 0.00008 0.00374 0.06923 0.02488 1.92035 A9 1.96952 -0.00009 -0.00704 -0.12876 -0.04518 1.92434 A10 1.87277 0.00014 -0.01139 -0.19245 -0.06939 1.80339 A11 1.90764 -0.00045 0.00896 0.15247 0.05470 1.96235 A12 1.91830 -0.00003 0.00487 0.08431 0.03031 1.94861 A13 2.17694 -0.00045 0.01243 0.21755 0.07597 2.25292 A14 2.01999 0.00039 -0.01269 -0.22495 -0.08177 1.93821 A15 2.08589 0.00006 -0.00011 -0.00022 -0.00211 2.08377 A16 2.13010 -0.00051 0.00485 0.08130 0.02922 2.15933 A17 2.13123 -0.00054 0.00637 0.10938 0.03917 2.17040 A18 2.02185 0.00105 -0.01122 -0.19071 -0.06845 1.95340 A19 2.17797 -0.00030 0.01208 0.20991 0.07030 2.24827 A20 2.02350 0.00033 -0.00993 -0.17903 -0.06824 1.95526 A21 2.08140 -0.00003 -0.00255 -0.04294 -0.02054 2.06086 A22 2.12843 -0.00042 0.00488 0.08148 0.02892 2.15735 A23 2.13342 -0.00063 0.00712 0.12201 0.04333 2.17675 A24 2.02134 0.00105 -0.01199 -0.20378 -0.07352 1.94782 D1 1.20065 -0.00023 0.06843 1.05071 0.38366 1.58431 D2 -3.05011 0.00018 0.05717 0.86464 0.31655 -2.73356 D3 -0.91870 0.00014 0.06138 0.93565 0.34194 -0.57676 D4 -0.83822 -0.00060 0.07478 1.15831 0.42246 -0.41576 D5 1.19420 -0.00019 0.06353 0.97224 0.35535 1.54955 D6 -2.95757 -0.00023 0.06773 1.04324 0.38074 -2.57683 D7 -2.96171 -0.00031 0.05882 0.87636 0.32170 -2.64001 D8 -0.92929 0.00011 0.04756 0.69029 0.25459 -0.67470 D9 1.20212 0.00006 0.05177 0.76129 0.27999 1.48211 D10 2.02398 0.00049 0.13043 2.28667 0.81753 2.84150 D11 -1.08842 0.00026 0.15185 2.59412 0.92942 -0.15900 D12 -2.14839 0.00013 0.12458 2.17495 0.77856 -1.36983 D13 1.02239 -0.00010 0.14600 2.48240 0.89046 1.91285 D14 -0.09153 0.00005 0.11818 2.06747 0.73846 0.64693 D15 3.07925 -0.00018 0.13960 2.37492 0.85036 -2.35357 D16 -2.92257 0.00085 0.18192 3.62215 1.26938 -1.65319 D17 0.24671 0.00065 0.21554 4.13814 1.45588 1.70259 D18 1.24698 0.00075 0.17972 3.58919 1.25780 2.50478 D19 -1.86692 0.00055 0.21334 4.10518 1.44431 -0.42262 D20 -0.80405 0.00086 0.18542 3.68338 1.29116 0.48711 D21 2.36523 0.00067 0.21904 4.19936 1.47767 -2.44029 D22 -3.11439 -0.00033 0.00665 0.07121 0.02915 -3.08524 D23 0.02842 -0.00024 0.00833 0.10173 0.03998 0.06840 D24 -0.00301 -0.00008 -0.01560 -0.25032 -0.09183 -0.09484 D25 3.13980 0.00000 -0.01392 -0.21980 -0.08100 3.05880 D26 -3.11798 0.00004 0.01548 0.25486 0.09291 -3.02507 D27 0.02595 0.00009 0.02501 0.41092 0.14924 0.17519 D28 -0.00493 0.00025 -0.01918 -0.27880 -0.10378 -0.10870 D29 3.13901 0.00030 -0.00965 -0.12274 -0.04744 3.09156 Item Value Threshold Converged? Maximum Force 0.001049 0.000450 NO RMS Force 0.000441 0.000300 NO Maximum Displacement 2.675423 0.001800 NO RMS Displacement 0.809603 0.001200 NO Predicted change in Energy=-5.258821D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.141063 0.656294 -0.379617 2 6 0 2.416146 -0.810892 0.013810 3 1 0 2.810570 1.300136 0.192043 4 1 0 1.140813 0.951820 -0.075303 5 1 0 1.764641 -1.082336 0.843009 6 1 0 2.096781 -1.476279 -0.783889 7 6 0 2.419231 0.892663 -1.808863 8 6 0 2.029956 1.891886 -2.578094 9 1 0 2.909725 0.035240 -2.257404 10 1 0 2.243297 1.953429 -3.630799 11 1 0 1.471903 2.746785 -2.229607 12 6 0 3.863409 -0.996592 0.340772 13 6 0 4.844687 -1.409051 -0.444708 14 1 0 4.048038 -0.954201 1.409731 15 1 0 5.842620 -1.612009 -0.095116 16 1 0 4.765109 -1.534169 -1.512140 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.543726 0.000000 3 H 1.090673 2.154943 0.000000 4 H 1.086482 2.177514 1.726525 0.000000 5 H 2.158551 1.088905 2.682145 2.317380 0.000000 6 H 2.171005 1.086764 3.028270 2.704003 1.706548 7 C 1.475125 2.494844 2.079136 2.154782 3.370688 8 C 2.524348 3.764587 2.938228 2.817493 4.540962 9 H 2.121941 2.473453 2.758548 2.954781 3.488948 10 H 3.501884 4.577610 3.919529 3.854898 5.427701 11 H 2.870608 4.310636 3.122372 2.823570 4.918215 12 C 2.493485 1.495312 2.530920 3.373716 2.159727 13 C 3.402862 2.542802 3.447141 4.407817 3.354347 14 H 3.071159 2.152256 2.845370 3.780238 2.356162 15 H 4.350593 3.520565 4.213832 5.355427 4.217885 16 H 3.600882 2.892971 3.841581 4.623869 3.841054 6 7 8 9 10 6 H 0.000000 7 C 2.601237 0.000000 8 C 3.816827 1.319734 0.000000 9 H 2.262037 1.084872 2.079415 0.000000 10 H 4.459737 2.115567 1.075866 2.451486 0.000000 11 H 4.507199 2.124200 1.078759 3.069296 1.785442 12 C 2.148473 3.205600 4.497181 2.953762 5.205839 13 C 2.769576 3.611322 4.834277 3.019259 5.312690 14 H 2.981935 4.052564 5.298643 3.965178 6.092483 15 H 3.811055 4.574922 5.742723 3.998849 6.178068 16 H 2.766528 3.388318 4.511670 2.541833 4.797039 11 12 13 14 15 11 H 0.000000 12 C 5.132156 0.000000 13 C 5.642031 1.322879 0.000000 14 H 5.794701 1.085614 2.068933 0.000000 15 H 6.531333 2.118021 1.076697 2.432653 0.000000 16 H 5.448535 2.129633 1.077682 3.063966 1.781866 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 0.610078 0.875915 0.271360 2 6 0 -0.737798 0.950010 -0.477526 3 1 0 0.409259 0.808156 1.341242 4 1 0 1.166022 1.801310 0.148832 5 1 0 -1.021014 1.995135 -0.592485 6 1 0 -0.613436 0.610009 -1.502216 7 6 0 1.372957 -0.327952 -0.109052 8 6 0 2.655316 -0.588815 0.061834 9 1 0 0.769466 -0.996906 -0.713409 10 1 0 3.135999 -1.482156 -0.296462 11 1 0 3.343777 0.057452 0.583446 12 6 0 -1.776351 0.153581 0.245707 13 6 0 -2.151988 -1.098390 0.042057 14 1 0 -2.398408 0.776857 0.880634 15 1 0 -2.983889 -1.560426 0.545784 16 1 0 -1.641056 -1.795532 -0.601636 --------------------------------------------------------------------- Rotational constants (GHZ): 7.2716067 1.9051775 1.6196672 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7664394985 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= 9.62D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.997317 0.062535 0.017879 -0.033596 Ang= 8.40 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=4722962. 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) = -231.675719169 A.U. after 14 cycles NFock= 14 Conv=0.25D-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 -0.001188651 0.016080599 0.026972286 2 6 -0.014934694 0.000504083 -0.010299981 3 1 -0.001284537 -0.003452252 0.003417624 4 1 -0.001529006 -0.000960171 -0.006924519 5 1 0.010027526 0.002138935 0.004330697 6 1 0.003717479 0.003115616 -0.003461144 7 6 -0.007336911 -0.011962056 -0.033992772 8 6 -0.000369826 0.007303739 0.001380682 9 1 0.003877598 0.011767811 -0.004337395 10 1 0.003526394 -0.006835256 0.001764499 11 1 0.001051101 -0.004117534 0.006500280 12 6 0.010439433 -0.030822138 0.019181800 13 6 0.000694720 0.007560174 -0.006899733 14 1 0.005422914 0.006991481 -0.006420109 15 1 -0.003583596 0.003979913 0.006606076 16 1 -0.008529944 -0.001292943 0.002181709 ------------------------------------------------------------------- Cartesian Forces: Max 0.033992772 RMS 0.010265901 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.027317857 RMS 0.006613920 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 5 4 DE= 1.31D-02 DEPred=-5.26D-03 R=-2.49D+00 Trust test=-2.49D+00 RLast= 4.08D+00 DXMaxT set to 7.14D-01 ITU= -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00152 0.00250 0.00644 0.01334 0.02236 Eigenvalues --- 0.02682 0.02684 0.02745 0.02943 0.03949 Eigenvalues --- 0.04070 0.05371 0.06076 0.09068 0.09334 Eigenvalues --- 0.12645 0.13362 0.15880 0.15999 0.16000 Eigenvalues --- 0.16055 0.16139 0.18455 0.21884 0.22049 Eigenvalues --- 0.23789 0.26080 0.28337 0.31028 0.34936 Eigenvalues --- 0.37013 0.37228 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37260 0.37438 0.38810 Eigenvalues --- 0.54045 0.76055 RFO step: Lambda=-5.06388652D-04 EMin= 1.51819604D-03 Quartic linear search produced a step of -0.82241. Iteration 1 RMS(Cart)= 0.21971170 RMS(Int)= 0.29293027 Iteration 2 RMS(Cart)= 0.15469579 RMS(Int)= 0.21236244 Iteration 3 RMS(Cart)= 0.13818042 RMS(Int)= 0.14321589 Iteration 4 RMS(Cart)= 0.10166647 RMS(Int)= 0.08372370 Iteration 5 RMS(Cart)= 0.10339811 RMS(Int)= 0.02481152 Iteration 6 RMS(Cart)= 0.04157907 RMS(Int)= 0.00100301 Iteration 7 RMS(Cart)= 0.00133072 RMS(Int)= 0.00020512 Iteration 8 RMS(Cart)= 0.00000097 RMS(Int)= 0.00020512 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.91722 0.00935 0.00447 0.00592 0.01039 2.92761 R2 2.06107 -0.00104 -0.00543 -0.00179 -0.00722 2.05385 R3 2.05315 -0.00079 -0.00237 -0.00160 -0.00397 2.04918 R4 2.78758 0.02732 0.05068 0.01107 0.06175 2.84933 R5 2.05773 -0.00323 -0.00337 -0.00297 -0.00634 2.05139 R6 2.05369 -0.00046 -0.00273 -0.00145 -0.00418 2.04951 R7 2.82573 0.00919 0.03586 0.00359 0.03945 2.86518 R8 2.49393 -0.00963 -0.00547 0.00197 -0.00350 2.49044 R9 2.05011 -0.00575 -0.01260 -0.00170 -0.01430 2.03581 R10 2.03309 -0.00142 -0.00354 -0.00036 -0.00390 2.02919 R11 2.03856 -0.00171 -0.00537 -0.00055 -0.00592 2.03263 R12 2.49988 -0.01279 -0.01073 0.00218 -0.00855 2.49133 R13 2.05151 -0.00513 -0.01319 -0.00159 -0.01478 2.03673 R14 2.03466 -0.00193 -0.00496 -0.00027 -0.00523 2.02943 R15 2.03652 -0.00138 -0.00307 -0.00081 -0.00388 2.03264 A1 1.89451 -0.00442 0.00424 -0.00048 0.00364 1.89815 A2 1.92963 -0.00120 -0.02167 0.00043 -0.02094 1.90869 A3 1.94509 0.00827 0.00527 0.00619 0.01161 1.95670 A4 1.83149 0.00242 0.03463 -0.00148 0.03306 1.86456 A5 1.87286 0.00172 0.03625 0.00111 0.03726 1.91012 A6 1.98384 -0.00713 -0.05489 -0.00605 -0.06067 1.92317 A7 1.90115 -0.00147 -0.00296 0.00058 -0.00243 1.89872 A8 1.92035 -0.00417 -0.02046 0.00195 -0.01857 1.90178 A9 1.92434 0.01174 0.03715 0.00075 0.03786 1.96220 A10 1.80339 0.00570 0.05706 0.00211 0.05916 1.86254 A11 1.96235 -0.00860 -0.04499 -0.00605 -0.05103 1.91132 A12 1.94861 -0.00389 -0.02492 0.00080 -0.02418 1.92443 A13 2.25292 -0.01273 -0.06248 -0.00364 -0.06640 2.18652 A14 1.93821 0.01596 0.06725 0.01022 0.07721 2.01542 A15 2.08377 -0.00283 0.00174 -0.00438 -0.00292 2.08085 A16 2.15933 -0.00538 -0.02403 -0.00316 -0.02719 2.13214 A17 2.17040 -0.00503 -0.03222 -0.00224 -0.03445 2.13595 A18 1.95340 0.01041 0.05629 0.00538 0.06168 2.01508 A19 2.24827 -0.01161 -0.05782 -0.00190 -0.06045 2.18782 A20 1.95526 0.01144 0.05612 0.00867 0.06407 2.01933 A21 2.06086 0.00107 0.01689 -0.00135 0.01480 2.07566 A22 2.15735 -0.00568 -0.02379 -0.00319 -0.02689 2.13046 A23 2.17675 -0.00511 -0.03564 -0.00195 -0.03750 2.13925 A24 1.94782 0.01084 0.06046 0.00502 0.06557 2.01339 D1 1.58431 -0.00511 -0.31552 0.02139 -0.29415 1.29017 D2 -2.73356 -0.00132 -0.26033 0.02522 -0.23511 -2.96868 D3 -0.57676 -0.00108 -0.28122 0.02808 -0.25311 -0.82987 D4 -0.41576 -0.00486 -0.34743 0.02321 -0.32429 -0.74005 D5 1.54955 -0.00107 -0.29224 0.02704 -0.26526 1.28429 D6 -2.57683 -0.00083 -0.31313 0.02990 -0.28326 -2.86009 D7 -2.64001 -0.00088 -0.26457 0.02609 -0.23844 -2.87845 D8 -0.67470 0.00291 -0.20938 0.02993 -0.17941 -0.85410 D9 1.48211 0.00314 -0.23026 0.03279 -0.19741 1.28470 D10 2.84150 0.00066 -0.67234 0.10234 -0.56997 2.27153 D11 -0.15900 -0.00301 -0.76436 0.08390 -0.68074 -0.83974 D12 -1.36983 0.00107 -0.64029 0.10597 -0.53416 -1.90399 D13 1.91285 -0.00260 -0.73232 0.08753 -0.64493 1.26792 D14 0.64693 0.00118 -0.60731 0.10151 -0.50555 0.14138 D15 -2.35357 -0.00250 -0.69934 0.08306 -0.61632 -2.96989 D16 -1.65319 0.00144 -1.04395 0.06264 -0.98112 -2.63432 D17 1.70259 -0.00423 -1.19733 0.03212 -1.16537 0.53722 D18 2.50478 0.00087 -1.03442 0.06553 -0.96875 1.53603 D19 -0.42262 -0.00480 -1.18781 0.03500 -1.15300 -1.57562 D20 0.48711 0.00172 -1.06186 0.06622 -0.99545 -0.50834 D21 -2.44029 -0.00395 -1.21524 0.03570 -1.17970 2.66320 D22 -3.08524 -0.00263 -0.02397 -0.01343 -0.03719 -3.12243 D23 0.06840 -0.00237 -0.03288 -0.01009 -0.04276 0.02564 D24 -0.09484 0.00248 0.07552 0.00733 0.08264 -0.01220 D25 3.05880 0.00274 0.06662 0.01067 0.07707 3.13587 D26 -3.02507 -0.00511 -0.07641 -0.03342 -0.10959 -3.13466 D27 0.17519 -0.00657 -0.12274 -0.03098 -0.15348 0.02171 D28 -0.10870 0.00179 0.08535 -0.00030 0.08481 -0.02390 D29 3.09156 0.00034 0.03902 0.00214 0.04092 3.13248 Item Value Threshold Converged? Maximum Force 0.027318 0.000450 NO RMS Force 0.006614 0.000300 NO Maximum Displacement 2.432603 0.001800 NO RMS Displacement 0.648293 0.001200 NO Predicted change in Energy=-2.797683D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.121253 0.726008 -0.357752 2 6 0 2.523711 -0.760322 -0.187607 3 1 0 2.551777 1.300259 0.458414 4 1 0 1.044179 0.818756 -0.272977 5 1 0 1.946851 -1.187743 0.626617 6 1 0 2.248547 -1.304841 -1.084292 7 6 0 2.590540 1.294032 -1.673269 8 6 0 1.838941 1.961438 -2.525607 9 1 0 3.620776 1.099398 -1.920894 10 1 0 2.221924 2.329785 -3.458720 11 1 0 0.803478 2.179399 -2.332537 12 6 0 4.003344 -0.930037 0.096481 13 6 0 4.728013 -1.980530 -0.234249 14 1 0 4.470967 -0.123450 0.637201 15 1 0 5.774069 -2.047981 -0.000708 16 1 0 4.319619 -2.821447 -0.766273 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549225 0.000000 3 H 1.086850 2.159659 0.000000 4 H 1.084379 2.165593 1.743454 0.000000 5 H 2.159130 1.085549 2.566006 2.377000 0.000000 6 H 2.160651 1.084555 3.042768 2.572625 1.741246 7 C 1.507802 2.536145 2.132045 2.139612 3.444274 8 C 2.511092 3.652825 3.138419 2.647964 4.457074 9 H 2.198044 2.768825 2.616144 3.071358 3.810886 10 H 3.492597 4.509991 4.063578 3.717425 5.398022 11 H 2.783639 4.025156 3.408642 2.480135 4.626179 12 C 2.547760 1.516187 2.685566 3.457085 2.139304 13 C 3.759761 2.519927 3.997420 4.626893 3.017361 14 H 2.689362 2.208556 2.396289 3.668658 2.739342 15 H 4.600604 3.501118 4.669547 5.537524 3.972549 16 H 4.193344 2.794346 4.649041 4.921679 3.199867 6 7 8 9 10 6 H 0.000000 7 C 2.686633 0.000000 8 C 3.593571 1.317882 0.000000 9 H 2.891934 1.077305 2.069716 0.000000 10 H 4.341558 2.096782 1.073803 2.415688 0.000000 11 H 3.973194 2.100500 1.075623 3.045163 1.817386 12 C 2.148025 3.174037 4.463252 2.886999 5.141921 13 C 2.706821 4.166813 5.397794 3.681943 5.937719 14 H 3.049323 3.299020 4.612773 2.960073 5.277606 15 H 3.762408 4.909314 6.159203 4.269634 6.613653 16 H 2.586613 4.555164 5.667893 4.146632 6.179384 11 12 13 14 15 11 H 0.000000 12 C 5.080143 0.000000 13 C 6.091781 1.318356 0.000000 14 H 5.250993 1.077791 2.067425 0.000000 15 H 6.929281 2.096357 1.073929 2.410150 0.000000 16 H 6.310696 2.102808 1.075628 3.044968 1.816526 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 0.734362 0.860512 0.286579 2 6 0 -0.642386 0.797189 -0.420992 3 1 0 0.578767 1.115018 1.331692 4 1 0 1.324810 1.660172 -0.146774 5 1 0 -1.011474 1.808709 -0.558894 6 1 0 -0.510546 0.375486 -1.411469 7 6 0 1.480666 -0.446366 0.194031 8 6 0 2.732459 -0.582127 -0.195064 9 1 0 0.910331 -1.324592 0.447058 10 1 0 3.210378 -1.541598 -0.258804 11 1 0 3.346389 0.258980 -0.464502 12 6 0 -1.658758 -0.010291 0.362453 13 6 0 -2.664259 -0.684033 -0.160141 14 1 0 -1.542885 0.005805 1.433876 15 1 0 -3.358355 -1.234613 0.446833 16 1 0 -2.839920 -0.732667 -1.220213 --------------------------------------------------------------------- Rotational constants (GHZ): 8.9220313 1.6428041 1.5054841 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 215.1764236852 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= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Lowest energy guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999243 0.038555 0.004683 -0.002113 Ang= 4.46 deg. B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999118 -0.023436 -0.013768 0.032014 Ang= -4.81 deg. Keep R1 ints in memory in canonical form, NReq=4722699. 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) = -231.689812882 A.U. after 11 cycles NFock= 11 Conv=0.52D-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 -0.001670168 0.000858315 0.001771782 2 6 -0.000256996 -0.000299660 -0.002058739 3 1 0.000579657 -0.000301254 0.000792615 4 1 -0.000051030 0.000543354 -0.001607332 5 1 0.000991066 0.001083568 0.002517380 6 1 0.000669481 -0.000647697 0.000232956 7 6 0.000308162 -0.000881654 -0.004636774 8 6 -0.000893148 0.000322492 0.001336653 9 1 -0.000045342 0.000533319 0.001051081 10 1 0.001358319 -0.000366922 0.000695888 11 1 0.000359389 -0.001305496 0.000923663 12 6 0.001904423 -0.002652798 0.000168045 13 6 -0.000454474 0.001011841 -0.002661193 14 1 -0.000891852 -0.000156322 0.000056171 15 1 -0.000625635 0.000832709 0.001703558 16 1 -0.001281851 0.001426205 -0.000285752 ------------------------------------------------------------------- Cartesian Forces: Max 0.004636774 RMS 0.001319621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003592595 RMS 0.001059146 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 6 DE= -1.00D-03 DEPred=-2.80D-03 R= 3.58D-01 Trust test= 3.58D-01 RLast= 9.67D-01 DXMaxT set to 7.14D-01 ITU= 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00047 0.00247 0.00688 0.01271 0.02215 Eigenvalues --- 0.02679 0.02689 0.02743 0.03088 0.03979 Eigenvalues --- 0.04114 0.05342 0.06278 0.09279 0.09410 Eigenvalues --- 0.12781 0.13370 0.15999 0.16000 0.16002 Eigenvalues --- 0.16072 0.16685 0.18360 0.21969 0.22016 Eigenvalues --- 0.23902 0.26592 0.28529 0.32424 0.34952 Eigenvalues --- 0.37121 0.37229 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37242 0.37348 0.37676 0.38742 Eigenvalues --- 0.54047 0.79016 RFO step: Lambda=-9.44830609D-04 EMin= 4.70027862D-04 Quartic linear search produced a step of 0.44738. Iteration 1 RMS(Cart)= 0.11753812 RMS(Int)= 0.02770923 Iteration 2 RMS(Cart)= 0.04570276 RMS(Int)= 0.00127577 Iteration 3 RMS(Cart)= 0.00155485 RMS(Int)= 0.00006975 Iteration 4 RMS(Cart)= 0.00000148 RMS(Int)= 0.00006973 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006973 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92761 -0.00060 0.00222 0.00079 0.00301 2.93062 R2 2.05385 0.00067 -0.00028 0.00143 0.00116 2.05500 R3 2.04918 -0.00003 -0.00049 0.00072 0.00023 2.04941 R4 2.84933 0.00025 0.00005 -0.00845 -0.00840 2.84094 R5 2.05139 0.00093 -0.00100 0.00185 0.00084 2.05223 R6 2.04951 -0.00004 -0.00039 0.00071 0.00032 2.04983 R7 2.86518 -0.00156 -0.00186 -0.01020 -0.01206 2.85312 R8 2.49044 -0.00307 0.00141 -0.00244 -0.00103 2.48940 R9 2.03581 -0.00038 0.00046 0.00117 0.00162 2.03743 R10 2.02919 -0.00025 0.00018 0.00044 0.00062 2.02982 R11 2.03263 -0.00044 0.00027 0.00053 0.00081 2.03344 R12 2.49133 -0.00359 0.00201 -0.00147 0.00054 2.49187 R13 2.03673 -0.00048 0.00056 0.00053 0.00109 2.03782 R14 2.02943 -0.00029 0.00036 0.00078 0.00114 2.03057 R15 2.03264 -0.00049 -0.00007 -0.00014 -0.00021 2.03243 A1 1.89815 0.00019 -0.00068 0.00111 0.00043 1.89858 A2 1.90869 0.00125 0.00242 0.00614 0.00849 1.91718 A3 1.95670 -0.00215 0.00233 -0.00052 0.00175 1.95845 A4 1.86456 0.00010 -0.00405 -0.00300 -0.00702 1.85753 A5 1.91012 0.00077 -0.00305 -0.00776 -0.01080 1.89931 A6 1.92317 -0.00005 0.00272 0.00386 0.00650 1.92967 A7 1.89872 0.00019 0.00052 0.00243 0.00297 1.90169 A8 1.90178 0.00021 0.00282 0.00342 0.00624 1.90802 A9 1.96220 0.00015 -0.00327 -0.00493 -0.00819 1.95401 A10 1.86254 0.00076 -0.00458 -0.00462 -0.00920 1.85335 A11 1.91132 -0.00046 0.00164 0.00717 0.00882 1.92014 A12 1.92443 -0.00080 0.00274 -0.00340 -0.00065 1.92378 A13 2.18652 -0.00165 0.00428 0.00712 0.01138 2.19790 A14 2.01542 0.00020 -0.00204 -0.01080 -0.01287 2.00256 A15 2.08085 0.00147 -0.00225 0.00332 0.00103 2.08189 A16 2.13214 -0.00106 0.00091 0.00149 0.00239 2.13453 A17 2.13595 -0.00094 0.00211 0.00379 0.00590 2.14185 A18 2.01508 0.00201 -0.00303 -0.00525 -0.00828 2.00680 A19 2.18782 -0.00158 0.00441 0.00762 0.01173 2.19955 A20 2.01933 0.00004 -0.00186 -0.00937 -0.01153 2.00780 A21 2.07566 0.00154 -0.00257 0.00059 -0.00228 2.07337 A22 2.13046 -0.00083 0.00091 0.00291 0.00381 2.13427 A23 2.13925 -0.00140 0.00261 0.00238 0.00498 2.14423 A24 2.01339 0.00224 -0.00356 -0.00525 -0.00882 2.00457 D1 1.29017 -0.00059 0.04005 -0.00645 0.03359 1.32376 D2 -2.96868 0.00054 0.03643 -0.00875 0.02769 -2.94099 D3 -0.82987 -0.00023 0.03974 -0.01397 0.02576 -0.80411 D4 -0.74005 -0.00150 0.04392 -0.00688 0.03706 -0.70300 D5 1.28429 -0.00038 0.04030 -0.00918 0.03115 1.31544 D6 -2.86009 -0.00115 0.04361 -0.01440 0.02923 -2.83087 D7 -2.87845 -0.00087 0.03725 -0.01578 0.02145 -2.85700 D8 -0.85410 0.00026 0.03364 -0.01808 0.01554 -0.83856 D9 1.28470 -0.00051 0.03695 -0.02330 0.01362 1.29832 D10 2.27153 0.00018 0.11075 0.01397 0.12475 2.39628 D11 -0.83974 -0.00040 0.11126 0.02794 0.13919 -0.70055 D12 -1.90399 -0.00045 0.10934 0.00972 0.11909 -1.78490 D13 1.26792 -0.00104 0.10984 0.02370 0.13353 1.40145 D14 0.14138 0.00010 0.10420 0.00372 0.10792 0.24931 D15 -2.96989 -0.00048 0.10470 0.01770 0.12236 -2.84753 D16 -2.63432 0.00118 0.12896 0.13500 0.26400 -2.37032 D17 0.53722 0.00091 0.12997 0.18095 0.31086 0.84808 D18 1.53603 0.00117 0.12931 0.13021 0.25957 1.79560 D19 -1.57562 0.00089 0.13032 0.17615 0.30643 -1.26918 D20 -0.50834 0.00099 0.13229 0.13355 0.26590 -0.24244 D21 2.66320 0.00071 0.13330 0.17950 0.31276 2.97596 D22 -3.12243 -0.00059 -0.00360 -0.00029 -0.00386 -3.12629 D23 0.02564 -0.00082 -0.00124 -0.00697 -0.00819 0.01746 D24 -0.01220 -0.00001 -0.00411 -0.01497 -0.01911 -0.03131 D25 3.13587 -0.00024 -0.00176 -0.02165 -0.02343 3.11244 D26 -3.13466 0.00095 -0.00746 0.03744 0.03003 -3.10463 D27 0.02171 0.00037 -0.00190 0.03423 0.03239 0.05410 D28 -0.02390 0.00121 -0.00849 -0.01001 -0.01855 -0.04245 D29 3.13248 0.00063 -0.00292 -0.01322 -0.01620 3.11628 Item Value Threshold Converged? Maximum Force 0.003593 0.000450 NO RMS Force 0.001059 0.000300 NO Maximum Displacement 0.543888 0.001800 NO RMS Displacement 0.155087 0.001200 NO Predicted change in Energy=-8.332484D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.117817 0.715170 -0.362904 2 6 0 2.492008 -0.769233 -0.114784 3 1 0 2.581457 1.326610 0.407649 4 1 0 1.046715 0.847627 -0.256399 5 1 0 1.902781 -1.147633 0.715284 6 1 0 2.210076 -1.359857 -0.979832 7 6 0 2.578505 1.199966 -1.709316 8 6 0 1.883456 1.949308 -2.540439 9 1 0 3.554861 0.850830 -2.004732 10 1 0 2.266045 2.251684 -3.497494 11 1 0 0.893895 2.305801 -2.313362 12 6 0 3.963697 -0.939381 0.176231 13 6 0 4.751524 -1.868938 -0.327821 14 1 0 4.362871 -0.266772 0.918616 15 1 0 5.786698 -1.954897 -0.052785 16 1 0 4.415583 -2.587562 -1.054086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.550818 0.000000 3 H 1.087461 2.161827 0.000000 4 H 1.084503 2.173283 1.739488 0.000000 5 H 2.163045 1.085996 2.584012 2.378672 0.000000 6 H 2.166761 1.084726 3.046331 2.598028 1.735767 7 C 1.503358 2.535302 2.120752 2.140441 3.441876 8 C 2.513898 3.693860 3.092924 2.670332 4.493457 9 H 2.186115 2.706689 2.644516 3.057363 3.757886 10 H 3.494067 4.540895 4.025592 3.736688 5.425386 11 H 2.798639 4.104089 3.348221 2.526009 4.702845 12 C 2.536825 1.509805 2.664369 3.448094 2.140402 13 C 3.689886 2.521934 3.932128 4.594609 3.118282 14 H 2.765280 2.195567 2.444052 3.690452 2.620935 15 H 4.548200 3.502089 4.610191 5.510266 4.040595 16 H 4.082341 2.808692 4.563051 4.877099 3.393853 6 7 8 9 10 6 H 0.000000 7 C 2.687114 0.000000 8 C 3.673248 1.317335 0.000000 9 H 2.783164 1.078164 2.070563 0.000000 10 H 4.402838 2.097933 1.074132 2.419044 0.000000 11 H 4.116757 2.103724 1.076050 3.048431 1.813256 12 C 2.142071 3.170308 4.477971 2.851070 5.153753 13 C 2.672684 4.006084 5.263126 3.411916 5.762287 14 H 3.071395 3.498758 4.798289 3.232318 5.499211 15 H 3.742420 4.794764 6.055290 4.082070 6.477371 16 H 2.525279 4.260229 5.404082 3.669757 5.831729 11 12 13 14 15 11 H 0.000000 12 C 5.113997 0.000000 13 C 6.020974 1.318641 0.000000 14 H 5.394220 1.078368 2.066782 0.000000 15 H 6.870464 2.099298 1.074531 2.412606 0.000000 16 H 6.158983 2.105797 1.075518 3.046374 1.811856 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 0.720731 0.878605 0.238089 2 6 0 -0.663765 0.840338 -0.459579 3 1 0 0.578086 1.134442 1.285358 4 1 0 1.327419 1.668642 -0.190767 5 1 0 -1.003462 1.858392 -0.625589 6 1 0 -0.558358 0.392700 -1.441994 7 6 0 1.436026 -0.441019 0.154229 8 6 0 2.714934 -0.611537 -0.111647 9 1 0 0.805940 -1.305218 0.290568 10 1 0 3.163977 -1.585508 -0.170812 11 1 0 3.387862 0.210332 -0.283642 12 6 0 -1.684679 0.080963 0.353191 13 6 0 -2.544693 -0.803419 -0.112704 14 1 0 -1.736674 0.357630 1.394167 15 1 0 -3.269810 -1.285655 0.516797 16 1 0 -2.566300 -1.109347 -1.143568 --------------------------------------------------------------------- Rotational constants (GHZ): 8.3303881 1.7077812 1.5307977 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 215.6838564234 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= 9.60D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999566 0.028959 0.003875 -0.003635 Ang= 3.37 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=4722796. 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) = -231.690500980 A.U. after 13 cycles NFock= 13 Conv=0.25D-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 -0.002523843 0.002588850 0.004932985 2 6 -0.001826412 -0.000503846 -0.005605744 3 1 0.000690903 -0.001123190 0.001379230 4 1 -0.000242042 -0.000217732 -0.001997995 5 1 0.002380851 0.001632981 0.003162686 6 1 0.000602277 0.000166948 -0.000650264 7 6 0.001805515 -0.003648961 -0.008170911 8 6 -0.002099721 0.001294702 0.000668018 9 1 0.000230083 0.002536558 0.001157210 10 1 0.001840285 -0.001086482 0.000867543 11 1 0.000581605 -0.001297178 0.001873188 12 6 0.002147406 -0.005579659 0.006076576 13 6 0.000110476 0.001289162 -0.004159639 14 1 -0.000263021 0.000944868 -0.001565057 15 1 -0.001023658 0.001609487 0.001710749 16 1 -0.002410703 0.001393494 0.000321425 ------------------------------------------------------------------- Cartesian Forces: Max 0.008170911 RMS 0.002571213 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004198324 RMS 0.001515981 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -6.88D-04 DEPred=-8.33D-04 R= 8.26D-01 TightC=F SS= 1.41D+00 RLast= 7.76D-01 DXNew= 1.2000D+00 2.3267D+00 Trust test= 8.26D-01 RLast= 7.76D-01 DXMaxT set to 1.20D+00 ITU= 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00249 0.00491 0.01286 0.02350 Eigenvalues --- 0.02676 0.02697 0.02758 0.02923 0.03973 Eigenvalues --- 0.04163 0.05316 0.06005 0.09211 0.09502 Eigenvalues --- 0.12790 0.13371 0.15982 0.15997 0.16006 Eigenvalues --- 0.16024 0.16224 0.18123 0.21974 0.21997 Eigenvalues --- 0.23659 0.25677 0.28315 0.31432 0.35843 Eigenvalues --- 0.37118 0.37224 0.37230 0.37230 0.37230 Eigenvalues --- 0.37232 0.37243 0.37344 0.37501 0.39416 Eigenvalues --- 0.54074 0.73878 RFO step: Lambda=-6.88897370D-04 EMin= 1.33468106D-03 Quartic linear search produced a step of -0.00803. Iteration 1 RMS(Cart)= 0.05619089 RMS(Int)= 0.00105069 Iteration 2 RMS(Cart)= 0.00154275 RMS(Int)= 0.00000697 Iteration 3 RMS(Cart)= 0.00000071 RMS(Int)= 0.00000694 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93062 -0.00109 -0.00002 -0.00212 -0.00215 2.92847 R2 2.05500 0.00064 -0.00001 0.00047 0.00046 2.05546 R3 2.04941 0.00002 0.00000 -0.00010 -0.00010 2.04932 R4 2.84094 0.00324 0.00007 -0.00426 -0.00419 2.83675 R5 2.05223 0.00056 -0.00001 0.00075 0.00075 2.05298 R6 2.04983 0.00027 0.00000 0.00043 0.00043 2.05026 R7 2.85312 -0.00091 0.00010 -0.00844 -0.00834 2.84478 R8 2.48940 -0.00294 0.00001 0.00029 0.00030 2.48970 R9 2.03743 -0.00093 -0.00001 -0.00022 -0.00023 2.03720 R10 2.02982 -0.00042 0.00000 0.00000 0.00000 2.02981 R11 2.03344 -0.00057 -0.00001 -0.00021 -0.00021 2.03323 R12 2.49187 -0.00420 0.00000 0.00061 0.00061 2.49248 R13 2.03782 -0.00059 -0.00001 -0.00022 -0.00023 2.03759 R14 2.03057 -0.00068 -0.00001 -0.00001 -0.00002 2.03055 R15 2.03243 -0.00040 0.00000 -0.00045 -0.00044 2.03199 A1 1.89858 -0.00028 0.00000 0.00118 0.00117 1.89975 A2 1.91718 0.00070 -0.00007 0.00140 0.00133 1.91851 A3 1.95845 -0.00220 -0.00001 -0.00542 -0.00544 1.95301 A4 1.85753 0.00042 0.00006 0.00296 0.00302 1.86055 A5 1.89931 0.00150 0.00009 -0.00144 -0.00135 1.89796 A6 1.92967 0.00000 -0.00005 0.00173 0.00168 1.93135 A7 1.90169 0.00012 -0.00002 0.00150 0.00147 1.90316 A8 1.90802 -0.00062 -0.00005 0.00078 0.00073 1.90875 A9 1.95401 0.00110 0.00007 -0.00532 -0.00526 1.94875 A10 1.85335 0.00156 0.00007 0.00342 0.00349 1.85684 A11 1.92014 -0.00161 -0.00007 -0.00090 -0.00097 1.91916 A12 1.92378 -0.00052 0.00001 0.00100 0.00100 1.92478 A13 2.19790 -0.00344 -0.00009 -0.00075 -0.00084 2.19706 A14 2.00256 0.00199 0.00010 -0.00482 -0.00472 1.99784 A15 2.08189 0.00150 -0.00001 0.00560 0.00559 2.08748 A16 2.13453 -0.00151 -0.00002 -0.00073 -0.00075 2.13378 A17 2.14185 -0.00156 -0.00005 -0.00041 -0.00046 2.14140 A18 2.00680 0.00307 0.00007 0.00113 0.00119 2.00799 A19 2.19955 -0.00359 -0.00009 -0.00051 -0.00062 2.19892 A20 2.00780 0.00128 0.00009 -0.00425 -0.00418 2.00362 A21 2.07337 0.00241 0.00002 0.00548 0.00548 2.07885 A22 2.13427 -0.00138 -0.00003 0.00094 0.00090 2.13517 A23 2.14423 -0.00213 -0.00004 -0.00332 -0.00337 2.14086 A24 2.00457 0.00351 0.00007 0.00229 0.00235 2.00692 D1 1.32376 -0.00135 -0.00027 -0.01436 -0.01463 1.30913 D2 -2.94099 0.00023 -0.00022 -0.00901 -0.00923 -2.95022 D3 -0.80411 -0.00012 -0.00021 -0.01077 -0.01097 -0.81508 D4 -0.70300 -0.00209 -0.00030 -0.01936 -0.01966 -0.72266 D5 1.31544 -0.00050 -0.00025 -0.01401 -0.01427 1.30117 D6 -2.83087 -0.00086 -0.00023 -0.01577 -0.01600 -2.84687 D7 -2.85700 -0.00105 -0.00017 -0.01880 -0.01897 -2.87597 D8 -0.83856 0.00054 -0.00012 -0.01345 -0.01358 -0.85214 D9 1.29832 0.00018 -0.00011 -0.01521 -0.01532 1.28301 D10 2.39628 0.00004 -0.00100 -0.06903 -0.07004 2.32625 D11 -0.70055 -0.00120 -0.00112 -0.06992 -0.07104 -0.77159 D12 -1.78490 -0.00069 -0.00096 -0.07196 -0.07291 -1.85781 D13 1.40145 -0.00193 -0.00107 -0.07285 -0.07391 1.32754 D14 0.24931 0.00070 -0.00087 -0.06824 -0.06910 0.18020 D15 -2.84753 -0.00054 -0.00098 -0.06913 -0.07011 -2.91764 D16 -2.37032 0.00163 -0.00212 0.06656 0.06443 -2.30589 D17 0.84808 -0.00016 -0.00249 0.05536 0.05288 0.90096 D18 1.79560 0.00186 -0.00208 0.06884 0.06674 1.86235 D19 -1.26918 0.00007 -0.00246 0.05765 0.05520 -1.21399 D20 -0.24244 0.00123 -0.00213 0.06462 0.06247 -0.17997 D21 2.97596 -0.00056 -0.00251 0.05342 0.05093 3.02688 D22 -3.12629 -0.00081 0.00003 -0.00334 -0.00331 -3.12960 D23 0.01746 -0.00070 0.00007 0.00003 0.00009 0.01755 D24 -0.03131 0.00049 0.00015 -0.00266 -0.00251 -0.03381 D25 3.11244 0.00060 0.00019 0.00070 0.00089 3.11333 D26 -3.10463 -0.00045 -0.00024 -0.00697 -0.00723 -3.11186 D27 0.05410 -0.00087 -0.00026 0.00035 0.00007 0.05417 D28 -0.04245 0.00134 0.00015 0.00421 0.00437 -0.03808 D29 3.11628 0.00092 0.00013 0.01153 0.01167 3.12795 Item Value Threshold Converged? Maximum Force 0.004198 0.000450 NO RMS Force 0.001516 0.000300 NO Maximum Displacement 0.182167 0.001800 NO RMS Displacement 0.056445 0.001200 NO Predicted change in Energy=-3.628658D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.123888 0.727514 -0.342292 2 6 0 2.477606 -0.760861 -0.095026 3 1 0 2.592213 1.333045 0.430431 4 1 0 1.053827 0.874148 -0.244810 5 1 0 1.891779 -1.130087 0.742066 6 1 0 2.182871 -1.348804 -0.957915 7 6 0 2.603387 1.201610 -1.683464 8 6 0 1.899578 1.896683 -2.553700 9 1 0 3.604940 0.891824 -1.934658 10 1 0 2.298885 2.197276 -3.504465 11 1 0 0.887488 2.209402 -2.365230 12 6 0 3.945435 -0.943988 0.184513 13 6 0 4.735217 -1.839735 -0.375440 14 1 0 4.341212 -0.306918 0.959186 15 1 0 5.772377 -1.936425 -0.111719 16 1 0 4.397285 -2.511962 -1.143649 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549682 0.000000 3 H 1.087703 2.161870 0.000000 4 H 1.084451 2.173208 1.741599 0.000000 5 H 2.163420 1.086390 2.579679 2.386010 0.000000 6 H 2.166464 1.084953 3.047520 2.593217 1.738536 7 C 1.501142 2.527893 2.118007 2.139647 3.438952 8 C 2.511494 3.666297 3.114879 2.663052 4.474760 9 H 2.180858 2.717811 2.610352 3.060078 3.766682 10 H 3.491442 4.517387 4.039349 3.731781 5.410185 11 H 2.795883 4.062606 3.389662 2.511325 4.670769 12 C 2.527741 1.505391 2.660182 3.442576 2.136118 13 C 3.662090 2.517819 3.912599 4.575462 3.136488 14 H 2.771357 2.188711 2.455211 3.694783 2.593158 15 H 4.523406 3.498249 4.593126 5.493792 4.054401 16 H 4.037909 2.801988 4.529912 4.842764 3.426815 6 7 8 9 10 6 H 0.000000 7 C 2.684746 0.000000 8 C 3.627667 1.317492 0.000000 9 H 2.827847 1.078042 2.073937 0.000000 10 H 4.367271 2.097646 1.074130 2.423691 0.000000 11 H 4.039726 2.103512 1.075937 3.050566 1.813848 12 C 2.139077 3.145476 4.444407 2.824363 5.117345 13 C 2.663599 3.937690 5.171700 3.342170 5.658972 14 H 3.069078 3.504182 4.812256 3.217672 5.510560 15 H 3.734421 4.728651 5.971144 4.002485 6.376783 16 H 2.508199 4.159337 5.259557 3.583192 5.670420 11 12 13 14 15 11 H 0.000000 12 C 5.078986 0.000000 13 C 5.929570 1.318964 0.000000 14 H 5.414040 1.078247 2.070264 0.000000 15 H 6.791785 2.100096 1.074522 2.418753 0.000000 16 H 6.008512 2.103979 1.075283 3.047504 1.813009 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 0.715701 0.894780 0.244899 2 6 0 -0.658780 0.853203 -0.469655 3 1 0 0.562168 1.168385 1.286371 4 1 0 1.335531 1.670499 -0.191112 5 1 0 -0.998579 1.870257 -0.643962 6 1 0 -0.542288 0.397563 -1.447379 7 6 0 1.414176 -0.432945 0.192855 8 6 0 2.676985 -0.629132 -0.127473 9 1 0 0.781098 -1.279158 0.405720 10 1 0 3.115470 -1.609258 -0.156436 11 1 0 3.345959 0.176683 -0.374005 12 6 0 -1.682284 0.100770 0.338110 13 6 0 -2.490498 -0.837621 -0.115628 14 1 0 -1.776042 0.423393 1.362678 15 1 0 -3.219844 -1.319447 0.509269 16 1 0 -2.455273 -1.193251 -1.129788 --------------------------------------------------------------------- Rotational constants (GHZ): 8.0318828 1.7543308 1.5599981 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 216.2902944555 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= 9.61D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999974 0.006959 0.001388 -0.000851 Ang= 0.82 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=4722825. 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) = -231.691097155 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 -0.003272014 0.002876768 0.004907962 2 6 -0.003178015 -0.001021237 -0.005263681 3 1 0.000348460 -0.001280746 0.001443590 4 1 -0.000232514 -0.000195651 -0.001876579 5 1 0.002187880 0.001579975 0.002652507 6 1 0.000439951 0.000421615 -0.000420070 7 6 0.001911935 -0.002923154 -0.008171600 8 6 -0.001396118 0.001211286 0.000609849 9 1 -0.000136715 0.002717304 0.000354063 10 1 0.001649430 -0.001118736 0.000784339 11 1 0.000595054 -0.001154906 0.001912515 12 6 0.004038140 -0.006291255 0.005617877 13 6 0.000055039 0.002419783 -0.003726093 14 1 0.000355258 0.000516898 -0.001236506 15 1 -0.001048587 0.001408173 0.001758739 16 1 -0.002317185 0.000833882 0.000653087 ------------------------------------------------------------------- Cartesian Forces: Max 0.008171600 RMS 0.002607074 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004590465 RMS 0.001513028 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -5.96D-04 DEPred=-3.63D-04 R= 1.64D+00 TightC=F SS= 1.41D+00 RLast= 2.32D-01 DXNew= 2.0182D+00 6.9677D-01 Trust test= 1.64D+00 RLast= 2.32D-01 DXMaxT set to 1.20D+00 ITU= 1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00135 0.00182 0.00339 0.01291 0.02068 Eigenvalues --- 0.02685 0.02697 0.02868 0.02893 0.03991 Eigenvalues --- 0.04138 0.05302 0.05426 0.09169 0.09451 Eigenvalues --- 0.12761 0.13347 0.15505 0.15995 0.16004 Eigenvalues --- 0.16014 0.16127 0.17560 0.21631 0.21996 Eigenvalues --- 0.22074 0.24056 0.28955 0.29986 0.36601 Eigenvalues --- 0.37143 0.37213 0.37230 0.37230 0.37230 Eigenvalues --- 0.37237 0.37264 0.37275 0.37458 0.39816 Eigenvalues --- 0.54007 0.65259 RFO step: Lambda=-8.25393011D-04 EMin= 1.35338473D-03 Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.13838056 RMS(Int)= 0.00721070 Iteration 2 RMS(Cart)= 0.01055657 RMS(Int)= 0.00009205 Iteration 3 RMS(Cart)= 0.00003514 RMS(Int)= 0.00008559 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008559 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92847 0.00025 -0.00429 0.00320 -0.00109 2.92739 R2 2.05546 0.00046 0.00091 0.00009 0.00100 2.05646 R3 2.04932 0.00003 -0.00019 0.00040 0.00021 2.04952 R4 2.83675 0.00447 -0.00838 0.00967 0.00129 2.83804 R5 2.05298 0.00033 0.00149 0.00095 0.00245 2.05542 R6 2.05026 -0.00001 0.00086 -0.00095 -0.00009 2.05017 R7 2.84478 0.00176 -0.01668 0.01300 -0.00369 2.84109 R8 2.48970 -0.00320 0.00059 -0.00252 -0.00193 2.48777 R9 2.03720 -0.00099 -0.00046 -0.00159 -0.00205 2.03515 R10 2.02981 -0.00039 -0.00001 -0.00049 -0.00049 2.02932 R11 2.03323 -0.00056 -0.00043 -0.00089 -0.00131 2.03191 R12 2.49248 -0.00459 0.00122 -0.00452 -0.00330 2.48918 R13 2.03759 -0.00045 -0.00046 0.00032 -0.00014 2.03745 R14 2.03055 -0.00071 -0.00003 -0.00149 -0.00152 2.02903 R15 2.03199 -0.00026 -0.00089 0.00027 -0.00062 2.03137 A1 1.89975 -0.00074 0.00234 -0.00457 -0.00222 1.89753 A2 1.91851 0.00046 0.00266 -0.00592 -0.00332 1.91519 A3 1.95301 -0.00111 -0.01087 -0.00229 -0.01321 1.93980 A4 1.86055 0.00046 0.00603 0.00599 0.01199 1.87254 A5 1.89796 0.00145 -0.00271 0.01093 0.00818 1.90614 A6 1.93135 -0.00044 0.00336 -0.00354 -0.00027 1.93108 A7 1.90316 -0.00032 0.00295 -0.00766 -0.00477 1.89840 A8 1.90875 -0.00099 0.00146 -0.00609 -0.00462 1.90413 A9 1.94875 0.00211 -0.01052 0.00695 -0.00361 1.94514 A10 1.85684 0.00156 0.00698 0.00926 0.01624 1.87308 A11 1.91916 -0.00175 -0.00195 -0.00475 -0.00675 1.91241 A12 1.92478 -0.00063 0.00200 0.00222 0.00422 1.92901 A13 2.19706 -0.00321 -0.00168 -0.00831 -0.01002 2.18704 A14 1.99784 0.00261 -0.00944 0.00894 -0.00052 1.99732 A15 2.08748 0.00064 0.01118 -0.00020 0.01095 2.09843 A16 2.13378 -0.00133 -0.00150 -0.00226 -0.00377 2.13001 A17 2.14140 -0.00162 -0.00091 -0.00661 -0.00753 2.13386 A18 2.00799 0.00294 0.00239 0.00894 0.01131 2.01930 A19 2.19892 -0.00318 -0.00125 -0.00691 -0.00844 2.19048 A20 2.00362 0.00185 -0.00836 0.00719 -0.00145 2.00217 A21 2.07885 0.00142 0.01096 0.00078 0.01146 2.09031 A22 2.13517 -0.00144 0.00180 -0.00386 -0.00225 2.13292 A23 2.14086 -0.00180 -0.00674 -0.00553 -0.01247 2.12839 A24 2.00692 0.00325 0.00470 0.01038 0.01488 2.02180 D1 1.30913 -0.00128 -0.02925 -0.04322 -0.07247 1.23666 D2 -2.95022 -0.00015 -0.01847 -0.03980 -0.05828 -3.00850 D3 -0.81508 -0.00023 -0.02195 -0.03656 -0.05852 -0.87360 D4 -0.72266 -0.00167 -0.03932 -0.04447 -0.08376 -0.80641 D5 1.30117 -0.00054 -0.02853 -0.04105 -0.06956 1.23161 D6 -2.84687 -0.00062 -0.03201 -0.03781 -0.06980 -2.91667 D7 -2.87597 -0.00066 -0.03794 -0.03405 -0.07200 -2.94796 D8 -0.85214 0.00047 -0.02715 -0.03063 -0.05780 -0.90994 D9 1.28301 0.00039 -0.03063 -0.02740 -0.05804 1.22497 D10 2.32625 0.00012 -0.14007 -0.04476 -0.18483 2.14141 D11 -0.77159 -0.00097 -0.14208 -0.05633 -0.19837 -0.96996 D12 -1.85781 -0.00054 -0.14582 -0.04465 -0.19051 -2.04832 D13 1.32754 -0.00163 -0.14783 -0.05622 -0.20405 1.12349 D14 0.18020 0.00063 -0.13821 -0.03293 -0.17115 0.00906 D15 -2.91764 -0.00045 -0.14022 -0.04449 -0.18469 -3.10232 D16 -2.30589 0.00135 0.12885 0.00851 0.13731 -2.16859 D17 0.90096 -0.00017 0.10576 -0.01093 0.09494 0.99590 D18 1.86235 0.00156 0.13349 0.01683 0.15021 2.01256 D19 -1.21399 0.00003 0.11040 -0.00262 0.10784 -1.10614 D20 -0.17997 0.00109 0.12494 0.00704 0.13190 -0.04807 D21 3.02688 -0.00044 0.10185 -0.01240 0.08953 3.11641 D22 -3.12960 -0.00053 -0.00662 0.01371 0.00706 -3.12254 D23 0.01755 -0.00059 0.00018 -0.00191 -0.00176 0.01579 D24 -0.03381 0.00065 -0.00501 0.02601 0.02103 -0.01278 D25 3.11333 0.00059 0.00179 0.01040 0.01221 3.12554 D26 -3.11186 -0.00033 -0.01445 0.00932 -0.00526 -3.11711 D27 0.05417 -0.00120 0.00014 -0.04293 -0.04291 0.01126 D28 -0.03808 0.00126 0.00875 0.02973 0.03860 0.00052 D29 3.12795 0.00039 0.02335 -0.02252 0.00095 3.12890 Item Value Threshold Converged? Maximum Force 0.004590 0.000450 NO RMS Force 0.001513 0.000300 NO Maximum Displacement 0.528643 0.001800 NO RMS Displacement 0.140650 0.001200 NO Predicted change in Energy=-1.101741D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.129386 0.760602 -0.291351 2 6 0 2.447097 -0.736693 -0.052817 3 1 0 2.585481 1.345584 0.504904 4 1 0 1.058170 0.920954 -0.236073 5 1 0 1.880304 -1.081761 0.809001 6 1 0 2.113092 -1.311421 -0.910224 7 6 0 2.666508 1.224125 -1.615032 8 6 0 1.951047 1.762458 -2.580129 9 1 0 3.721897 1.057880 -1.750507 10 1 0 2.387764 2.060299 -3.514882 11 1 0 0.893109 1.929657 -2.485487 12 6 0 3.914721 -0.955516 0.189109 13 6 0 4.689808 -1.770792 -0.496187 14 1 0 4.324116 -0.394942 1.014100 15 1 0 5.729581 -1.902790 -0.263117 16 1 0 4.315910 -2.354921 -1.317480 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.549106 0.000000 3 H 1.088231 2.160110 0.000000 4 H 1.084561 2.170367 1.749867 0.000000 5 H 2.160351 1.087684 2.545929 2.403945 0.000000 6 H 2.162533 1.084905 3.047197 2.559460 1.750048 7 C 1.501827 2.516637 2.124958 2.140139 3.436737 8 C 2.504801 3.588750 3.177061 2.645744 4.425019 9 H 2.180275 2.779885 2.541868 3.067197 3.810592 10 H 3.485273 4.451133 4.087614 3.717058 5.368987 11 H 2.776564 3.929654 3.485356 2.470747 4.571307 12 C 2.522562 1.503440 2.676128 3.444096 2.130507 13 C 3.606338 2.509122 3.891295 4.527908 3.173578 14 H 2.802913 2.185933 2.512282 3.736431 2.546764 15 H 4.478376 3.489801 4.585537 5.458602 4.079272 16 H 3.942119 2.776778 4.473164 4.744857 3.474915 6 7 8 9 10 6 H 0.000000 7 C 2.689241 0.000000 8 C 3.501939 1.316473 0.000000 9 H 2.984613 1.076957 2.078609 0.000000 10 H 4.269448 2.094353 1.073869 2.428534 0.000000 11 H 3.804523 2.097716 1.075242 3.049956 1.819537 12 C 2.140342 3.092538 4.348802 2.802329 5.014607 13 C 2.649890 3.783528 4.932290 3.242153 5.393440 14 H 3.071088 3.504479 4.817086 3.180630 5.503576 15 H 3.721216 4.581231 5.751513 3.874105 6.119460 16 H 2.471266 3.952041 4.913214 3.491070 5.295327 11 12 13 14 15 11 H 0.000000 12 C 4.960627 0.000000 13 C 5.662647 1.317219 0.000000 14 H 5.424267 1.078174 2.075491 0.000000 15 H 6.558813 2.096557 1.073718 2.424916 0.000000 16 H 5.606907 2.095017 1.074955 3.045956 1.820595 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 0.709889 0.942770 0.260039 2 6 0 -0.645654 0.883576 -0.487441 3 1 0 0.532252 1.280121 1.279297 4 1 0 1.357297 1.673102 -0.212984 5 1 0 -0.993380 1.899185 -0.662598 6 1 0 -0.496179 0.421539 -1.457595 7 6 0 1.369252 -0.406152 0.293722 8 6 0 2.570167 -0.677906 -0.172169 9 1 0 0.762391 -1.188256 0.717831 10 1 0 2.984651 -1.667906 -0.136143 11 1 0 3.197666 0.074428 -0.615321 12 6 0 -1.676888 0.127448 0.303229 13 6 0 -2.356146 -0.916252 -0.126148 14 1 0 -1.860990 0.516057 1.291939 15 1 0 -3.098236 -1.403875 0.477505 16 1 0 -2.209196 -1.325294 -1.109316 --------------------------------------------------------------------- Rotational constants (GHZ): 7.3225952 1.8771904 1.6362470 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.5658302219 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= 9.56D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999902 0.013536 0.002819 -0.002156 Ang= 1.60 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=4722944. 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) = -231.692276189 A.U. after 13 cycles NFock= 13 Conv=0.22D-08 -V/T= 2.0017 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002170909 0.001895552 0.003089522 2 6 -0.003835019 -0.001209032 -0.001947827 3 1 -0.000607478 -0.000741330 0.000423925 4 1 0.000154213 0.000064664 -0.001258507 5 1 0.001506076 0.000664273 0.000641470 6 1 0.000477630 0.000101214 0.000464379 7 6 0.002056813 -0.000063131 -0.003476488 8 6 -0.000555962 0.000169181 -0.000459095 9 1 -0.000852761 0.001426526 -0.001270160 10 1 0.000821778 -0.000228222 0.000579920 11 1 0.000278356 -0.000268275 0.001053137 12 6 0.003219012 -0.003021542 0.002884672 13 6 -0.000510169 -0.000246480 -0.000478370 14 1 0.000778132 -0.000386759 -0.000713829 15 1 -0.000182027 0.001172993 0.000414095 16 1 -0.000577687 0.000670371 0.000053157 ------------------------------------------------------------------- Cartesian Forces: Max 0.003835019 RMS 0.001440921 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.004093915 RMS 0.001100080 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 8 9 DE= -1.18D-03 DEPred=-1.10D-03 R= 1.07D+00 TightC=F SS= 1.41D+00 RLast= 5.91D-01 DXNew= 2.0182D+00 1.7719D+00 Trust test= 1.07D+00 RLast= 5.91D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00133 0.00220 0.00311 0.01296 0.01938 Eigenvalues --- 0.02685 0.02698 0.02892 0.03044 0.04045 Eigenvalues --- 0.04155 0.05327 0.05382 0.09020 0.09390 Eigenvalues --- 0.12702 0.13276 0.15186 0.16001 0.16013 Eigenvalues --- 0.16015 0.16100 0.17270 0.20640 0.22011 Eigenvalues --- 0.22199 0.24082 0.28920 0.29627 0.36562 Eigenvalues --- 0.37163 0.37208 0.37230 0.37230 0.37232 Eigenvalues --- 0.37239 0.37260 0.37278 0.37482 0.40215 Eigenvalues --- 0.53982 0.61650 RFO step: Lambda=-4.05417949D-04 EMin= 1.33188671D-03 Quartic linear search produced a step of 0.35905. Iteration 1 RMS(Cart)= 0.07559694 RMS(Int)= 0.00224875 Iteration 2 RMS(Cart)= 0.00333339 RMS(Int)= 0.00006850 Iteration 3 RMS(Cart)= 0.00000501 RMS(Int)= 0.00006835 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006835 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.92739 0.00256 -0.00039 0.00674 0.00635 2.93373 R2 2.05646 -0.00034 0.00036 -0.00151 -0.00115 2.05531 R3 2.04952 -0.00021 0.00007 -0.00044 -0.00037 2.04915 R4 2.83804 0.00409 0.00046 0.00784 0.00831 2.84635 R5 2.05542 -0.00049 0.00088 -0.00110 -0.00023 2.05520 R6 2.05017 -0.00057 -0.00003 -0.00150 -0.00153 2.04864 R7 2.84109 0.00327 -0.00132 0.00566 0.00434 2.84542 R8 2.48777 -0.00129 -0.00069 0.00117 0.00048 2.48825 R9 2.03515 -0.00090 -0.00074 -0.00143 -0.00217 2.03299 R10 2.02932 -0.00023 -0.00018 -0.00036 -0.00054 2.02878 R11 2.03191 -0.00022 -0.00047 0.00015 -0.00032 2.03159 R12 2.48918 -0.00173 -0.00118 0.00111 -0.00008 2.48911 R13 2.03745 -0.00045 -0.00005 -0.00023 -0.00028 2.03717 R14 2.02903 -0.00023 -0.00055 -0.00015 -0.00070 2.02834 R15 2.03137 -0.00020 -0.00022 -0.00017 -0.00040 2.03097 A1 1.89753 -0.00094 -0.00080 0.00055 -0.00026 1.89726 A2 1.91519 -0.00016 -0.00119 -0.00567 -0.00689 1.90830 A3 1.93980 0.00177 -0.00474 0.00868 0.00390 1.94370 A4 1.87254 0.00038 0.00431 -0.00123 0.00308 1.87562 A5 1.90614 0.00030 0.00294 0.00399 0.00691 1.91305 A6 1.93108 -0.00139 -0.00010 -0.00651 -0.00664 1.92444 A7 1.89840 -0.00038 -0.00171 -0.00171 -0.00343 1.89496 A8 1.90413 -0.00057 -0.00166 0.00286 0.00120 1.90534 A9 1.94514 0.00243 -0.00130 0.00440 0.00310 1.94824 A10 1.87308 0.00077 0.00583 0.00119 0.00703 1.88011 A11 1.91241 -0.00141 -0.00242 -0.00389 -0.00633 1.90608 A12 1.92901 -0.00089 0.00152 -0.00294 -0.00143 1.92757 A13 2.18704 -0.00172 -0.00360 -0.00402 -0.00763 2.17941 A14 1.99732 0.00268 -0.00019 0.00902 0.00883 2.00615 A15 2.09843 -0.00094 0.00393 -0.00506 -0.00114 2.09729 A16 2.13001 -0.00061 -0.00135 -0.00085 -0.00222 2.12779 A17 2.13386 -0.00079 -0.00271 -0.00097 -0.00369 2.13017 A18 2.01930 0.00140 0.00406 0.00186 0.00590 2.02520 A19 2.19048 -0.00120 -0.00303 -0.00140 -0.00466 2.18582 A20 2.00217 0.00160 -0.00052 0.00330 0.00255 2.00472 A21 2.09031 -0.00038 0.00411 -0.00158 0.00230 2.09262 A22 2.13292 -0.00094 -0.00081 -0.00248 -0.00351 2.12941 A23 2.12839 -0.00033 -0.00448 0.00178 -0.00292 2.12548 A24 2.02180 0.00128 0.00534 0.00120 0.00632 2.02813 D1 1.23666 -0.00082 -0.02602 -0.01872 -0.04474 1.19192 D2 -3.00850 -0.00043 -0.02093 -0.01666 -0.03760 -3.04610 D3 -0.87360 -0.00034 -0.02101 -0.01552 -0.03653 -0.91013 D4 -0.80641 -0.00064 -0.03007 -0.01436 -0.04442 -0.85083 D5 1.23161 -0.00026 -0.02498 -0.01231 -0.03728 1.19433 D6 -2.91667 -0.00016 -0.02506 -0.01116 -0.03621 -2.95288 D7 -2.94796 0.00004 -0.02585 -0.00806 -0.03391 -2.98187 D8 -0.90994 0.00042 -0.02075 -0.00601 -0.02677 -0.93671 D9 1.22497 0.00051 -0.02084 -0.00486 -0.02570 1.19926 D10 2.14141 0.00010 -0.06636 0.01597 -0.05040 2.09102 D11 -0.96996 -0.00025 -0.07123 0.01858 -0.05264 -1.02260 D12 -2.04832 0.00023 -0.06840 0.02467 -0.04373 -2.09205 D13 1.12349 -0.00013 -0.07326 0.02728 -0.04597 1.07751 D14 0.00906 0.00005 -0.06145 0.02173 -0.03972 -0.03067 D15 -3.10232 -0.00030 -0.06631 0.02435 -0.04197 3.13890 D16 -2.16859 0.00057 0.04930 0.08372 0.13300 -2.03558 D17 0.99590 -0.00008 0.03409 0.06718 0.10130 1.09719 D18 2.01256 0.00042 0.05393 0.08561 0.13952 2.15207 D19 -1.10614 -0.00023 0.03872 0.06907 0.10781 -0.99833 D20 -0.04807 0.00088 0.04736 0.08832 0.13565 0.08758 D21 3.11641 0.00023 0.03215 0.07177 0.10394 -3.06283 D22 -3.12254 -0.00035 0.00254 -0.00483 -0.00230 -3.12483 D23 0.01579 -0.00004 -0.00063 0.00846 0.00783 0.02362 D24 -0.01278 0.00008 0.00755 -0.00735 0.00020 -0.01258 D25 3.12554 0.00039 0.00438 0.00594 0.01033 3.13587 D26 -3.11711 -0.00084 -0.00189 -0.03538 -0.03730 3.12877 D27 0.01126 -0.00007 -0.01541 0.01171 -0.00373 0.00753 D28 0.00052 -0.00014 0.01386 -0.01801 -0.00411 -0.00359 D29 3.12890 0.00063 0.00034 0.02908 0.02945 -3.12483 Item Value Threshold Converged? Maximum Force 0.004094 0.000450 NO RMS Force 0.001100 0.000300 NO Maximum Displacement 0.283379 0.001800 NO RMS Displacement 0.075485 0.001200 NO Predicted change in Energy=-3.088624D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.134711 0.769523 -0.276818 2 6 0 2.426318 -0.732527 -0.014220 3 1 0 2.579920 1.356362 0.523391 4 1 0 1.063928 0.937988 -0.246952 5 1 0 1.868303 -1.045117 0.865384 6 1 0 2.070612 -1.316544 -0.855446 7 6 0 2.695913 1.213955 -1.602052 8 6 0 1.983212 1.702201 -2.595751 9 1 0 3.757970 1.082441 -1.712069 10 1 0 2.431576 1.990798 -3.527557 11 1 0 0.919837 1.841377 -2.520640 12 6 0 3.893502 -0.981057 0.215650 13 6 0 4.669102 -1.717669 -0.552989 14 1 0 4.305162 -0.493267 1.084403 15 1 0 5.713872 -1.850779 -0.346067 16 1 0 4.294052 -2.204963 -1.434441 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.552465 0.000000 3 H 1.087624 2.162423 0.000000 4 H 1.084365 2.168154 1.751199 0.000000 5 H 2.160676 1.087565 2.527936 2.411850 0.000000 6 H 2.165779 1.084096 3.050412 2.542950 1.753812 7 C 1.506224 2.526398 2.133364 2.139118 3.446243 8 C 2.504054 3.576107 3.194481 2.635518 4.420454 9 H 2.189254 2.819592 2.541676 3.070065 3.839351 10 H 3.485247 4.445230 4.103011 3.706918 5.369543 11 H 2.767585 3.895717 3.501035 2.450822 4.549352 12 C 2.529902 1.505734 2.698838 3.450105 2.127837 13 C 3.561676 2.508158 3.869488 4.488146 3.210698 14 H 2.856295 2.189582 2.590814 3.785049 2.508145 15 H 4.436347 3.488355 4.567643 5.423009 4.111582 16 H 3.853623 2.770113 4.410713 4.660684 3.538177 6 7 8 9 10 6 H 0.000000 7 C 2.711430 0.000000 8 C 3.485559 1.316725 0.000000 9 H 3.055505 1.075809 2.077201 0.000000 10 H 4.267200 2.093067 1.073584 2.424960 0.000000 11 H 3.750950 2.095688 1.075071 3.047092 1.822516 12 C 2.140730 3.091333 4.330480 2.827100 4.998074 13 C 2.646608 3.686249 4.804414 3.164529 5.254266 14 H 3.071484 3.566697 4.873916 3.256152 5.563369 15 H 3.717287 4.480868 5.621616 3.780912 5.971019 16 H 2.463374 3.777717 4.685568 3.342377 5.045232 11 12 13 14 15 11 H 0.000000 12 C 4.929107 0.000000 13 C 5.531315 1.317178 0.000000 14 H 5.468759 1.078024 2.076696 0.000000 15 H 6.429896 2.094204 1.073349 2.423541 0.000000 16 H 5.379407 2.093128 1.074745 3.045424 1.823704 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 0.697870 0.960910 0.269339 2 6 0 -0.654398 0.912144 -0.491674 3 1 0 0.516327 1.317669 1.280621 4 1 0 1.356408 1.674025 -0.214027 5 1 0 -1.002729 1.930993 -0.644675 6 1 0 -0.497751 0.466884 -1.467619 7 6 0 1.347562 -0.396996 0.321342 8 6 0 2.529839 -0.685625 -0.181328 9 1 0 0.757527 -1.164593 0.790405 10 1 0 2.941793 -1.675725 -0.130550 11 1 0 3.142370 0.056298 -0.661049 12 6 0 -1.695996 0.142523 0.276435 13 6 0 -2.265532 -0.974977 -0.125783 14 1 0 -1.963471 0.569121 1.229644 15 1 0 -2.995928 -1.487880 0.470481 16 1 0 -2.010619 -1.434669 -1.063217 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9824509 1.9429622 1.6680769 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.8977547640 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= 9.78D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999979 0.003722 0.002325 -0.004818 Ang= 0.75 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=4722985. 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) = -231.692582081 A.U. after 11 cycles NFock= 11 Conv=0.44D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000827774 0.000577420 0.001152037 2 6 -0.002081463 -0.000852793 -0.000177081 3 1 -0.000257326 -0.000328566 0.000032903 4 1 0.000050000 0.000233418 -0.000747557 5 1 0.000549230 0.000298158 -0.000250315 6 1 0.000140624 0.000216076 0.000144072 7 6 0.000494589 -0.000272613 -0.001309053 8 6 0.000033337 0.000525946 0.000560379 9 1 -0.000489785 0.000664280 -0.000841195 10 1 0.000372765 -0.000174149 0.000196968 11 1 0.000128894 -0.000359155 0.000310028 12 6 0.002014039 -0.000789941 0.000880105 13 6 -0.000220886 0.001848447 -0.000842006 14 1 0.000579451 -0.000816659 -0.000422188 15 1 -0.000095927 -0.000186605 0.000643247 16 1 -0.000389767 -0.000583264 0.000669656 ------------------------------------------------------------------- Cartesian Forces: Max 0.002081463 RMS 0.000728012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.002067549 RMS 0.000600401 Search for a local minimum. Step number 10 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 9 10 DE= -3.06D-04 DEPred=-3.09D-04 R= 9.90D-01 TightC=F SS= 1.41D+00 RLast= 3.41D-01 DXNew= 2.9800D+00 1.0219D+00 Trust test= 9.90D-01 RLast= 3.41D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 0 -1 1 1 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.00156 0.00227 0.00300 0.01316 0.01931 Eigenvalues --- 0.02685 0.02703 0.02893 0.03679 0.03966 Eigenvalues --- 0.04143 0.05283 0.05379 0.09081 0.09415 Eigenvalues --- 0.12669 0.13284 0.14665 0.15998 0.16005 Eigenvalues --- 0.16024 0.16050 0.16581 0.19746 0.21993 Eigenvalues --- 0.22211 0.23805 0.29075 0.29421 0.34443 Eigenvalues --- 0.37070 0.37218 0.37228 0.37230 0.37234 Eigenvalues --- 0.37236 0.37270 0.37279 0.37398 0.37527 Eigenvalues --- 0.53970 0.58932 RFO step: Lambda=-1.70297018D-04 EMin= 1.56244204D-03 Quartic linear search produced a step of 0.04968. Iteration 1 RMS(Cart)= 0.02814680 RMS(Int)= 0.00042578 Iteration 2 RMS(Cart)= 0.00047921 RMS(Int)= 0.00003129 Iteration 3 RMS(Cart)= 0.00000007 RMS(Int)= 0.00003129 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93373 0.00104 0.00032 0.00272 0.00304 2.93677 R2 2.05531 -0.00026 -0.00006 -0.00105 -0.00111 2.05420 R3 2.04915 -0.00003 -0.00002 -0.00012 -0.00014 2.04902 R4 2.84635 0.00127 0.00041 0.00390 0.00431 2.85066 R5 2.05520 -0.00057 -0.00001 -0.00133 -0.00134 2.05386 R6 2.04864 -0.00027 -0.00008 -0.00091 -0.00099 2.04765 R7 2.84542 0.00207 0.00022 0.00636 0.00657 2.85200 R8 2.48825 -0.00110 0.00002 -0.00120 -0.00118 2.48707 R9 2.03299 -0.00048 -0.00011 -0.00165 -0.00175 2.03123 R10 2.02878 -0.00006 -0.00003 -0.00031 -0.00034 2.02844 R11 2.03159 -0.00015 -0.00002 -0.00043 -0.00044 2.03114 R12 2.48911 -0.00129 0.00000 -0.00164 -0.00164 2.48746 R13 2.03717 -0.00049 -0.00001 -0.00146 -0.00147 2.03570 R14 2.02834 0.00005 -0.00003 0.00004 0.00000 2.02834 R15 2.03097 -0.00015 -0.00002 -0.00048 -0.00050 2.03047 A1 1.89726 -0.00059 -0.00001 -0.00020 -0.00024 1.89703 A2 1.90830 0.00005 -0.00034 -0.00169 -0.00203 1.90627 A3 1.94370 0.00129 0.00019 0.00529 0.00548 1.94918 A4 1.87562 0.00024 0.00015 0.00223 0.00239 1.87801 A5 1.91305 -0.00003 0.00034 0.00358 0.00391 1.91696 A6 1.92444 -0.00100 -0.00033 -0.00920 -0.00952 1.91491 A7 1.89496 -0.00032 -0.00017 -0.00219 -0.00236 1.89260 A8 1.90534 -0.00029 0.00006 -0.00018 -0.00012 1.90521 A9 1.94824 0.00105 0.00015 0.00415 0.00431 1.95255 A10 1.88011 0.00027 0.00035 0.00352 0.00387 1.88397 A11 1.90608 -0.00041 -0.00031 -0.00309 -0.00340 1.90268 A12 1.92757 -0.00032 -0.00007 -0.00221 -0.00229 1.92529 A13 2.17941 -0.00091 -0.00038 -0.00653 -0.00694 2.17247 A14 2.00615 0.00153 0.00044 0.00973 0.01014 2.01629 A15 2.09729 -0.00061 -0.00006 -0.00285 -0.00294 2.09435 A16 2.12779 -0.00032 -0.00011 -0.00237 -0.00249 2.12531 A17 2.13017 -0.00026 -0.00018 -0.00216 -0.00234 2.12783 A18 2.02520 0.00059 0.00029 0.00455 0.00485 2.03005 A19 2.18582 -0.00050 -0.00023 -0.00429 -0.00453 2.18129 A20 2.00472 0.00119 0.00013 0.00666 0.00677 2.01149 A21 2.09262 -0.00069 0.00011 -0.00231 -0.00221 2.09041 A22 2.12941 -0.00039 -0.00017 -0.00264 -0.00295 2.12646 A23 2.12548 -0.00005 -0.00014 -0.00097 -0.00125 2.12422 A24 2.02813 0.00046 0.00031 0.00415 0.00433 2.03245 D1 1.19192 -0.00021 -0.00222 -0.03103 -0.03325 1.15867 D2 -3.04610 -0.00023 -0.00187 -0.02816 -0.03003 -3.07613 D3 -0.91013 -0.00014 -0.00181 -0.02833 -0.03014 -0.94028 D4 -0.85083 -0.00019 -0.00221 -0.03264 -0.03485 -0.88568 D5 1.19433 -0.00021 -0.00185 -0.02977 -0.03162 1.16271 D6 -2.95288 -0.00012 -0.00180 -0.02994 -0.03174 -2.98462 D7 -2.98187 0.00019 -0.00168 -0.02338 -0.02507 -3.00694 D8 -0.93671 0.00017 -0.00133 -0.02051 -0.02184 -0.95855 D9 1.19926 0.00026 -0.00128 -0.02068 -0.02196 1.17731 D10 2.09102 0.00020 -0.00250 -0.01384 -0.01633 2.07468 D11 -1.02260 -0.00004 -0.00262 -0.02826 -0.03091 -1.05351 D12 -2.09205 0.00027 -0.00217 -0.00832 -0.01046 -2.10251 D13 1.07751 0.00004 -0.00228 -0.02274 -0.02504 1.05248 D14 -0.03067 -0.00005 -0.00197 -0.00895 -0.01090 -0.04157 D15 3.13890 -0.00028 -0.00208 -0.02337 -0.02547 3.11342 D16 -2.03558 -0.00013 0.00661 -0.02823 -0.02163 -2.05721 D17 1.09719 -0.00002 0.00503 -0.02078 -0.01574 1.08145 D18 2.15207 -0.00012 0.00693 -0.02608 -0.01915 2.13293 D19 -0.99833 -0.00002 0.00536 -0.01862 -0.01326 -1.01159 D20 0.08758 0.00000 0.00674 -0.02717 -0.02044 0.06713 D21 -3.06283 0.00010 0.00516 -0.01972 -0.01455 -3.07739 D22 -3.12483 -0.00011 -0.00011 -0.00795 -0.00803 -3.13287 D23 0.02362 -0.00031 0.00039 -0.01190 -0.01149 0.01213 D24 -0.01258 0.00017 0.00001 0.00736 0.00734 -0.00524 D25 3.13587 -0.00004 0.00051 0.00340 0.00389 3.13976 D26 3.12877 0.00051 -0.00185 0.01683 0.01497 -3.13945 D27 0.00753 -0.00073 -0.00019 -0.01588 -0.01607 -0.00854 D28 -0.00359 0.00039 -0.00020 0.00899 0.00879 0.00520 D29 -3.12483 -0.00085 0.00146 -0.02372 -0.02225 3.13611 Item Value Threshold Converged? Maximum Force 0.002068 0.000450 NO RMS Force 0.000600 0.000300 NO Maximum Displacement 0.120263 0.001800 NO RMS Displacement 0.028117 0.001200 NO Predicted change in Energy=-8.709706D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.128839 0.771933 -0.277518 2 6 0 2.431032 -0.729512 -0.013918 3 1 0 2.550731 1.359843 0.533666 4 1 0 1.055653 0.926588 -0.270848 5 1 0 1.883729 -1.039876 0.872304 6 1 0 2.071972 -1.316810 -0.850748 7 6 0 2.701225 1.232636 -1.594985 8 6 0 1.985485 1.701748 -2.594871 9 1 0 3.768213 1.146082 -1.692021 10 1 0 2.438102 2.010559 -3.517895 11 1 0 0.916986 1.799834 -2.531933 12 6 0 3.903577 -0.976495 0.205924 13 6 0 4.664077 -1.732680 -0.557286 14 1 0 4.330658 -0.477876 1.059996 15 1 0 5.708027 -1.875120 -0.352441 16 1 0 4.269686 -2.248130 -1.413600 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.554073 0.000000 3 H 1.087038 2.163234 0.000000 4 H 1.084293 2.168029 1.752202 0.000000 5 H 2.159820 1.086856 2.513606 2.420638 0.000000 6 H 2.166720 1.083572 3.051276 2.530222 1.755288 7 C 1.508507 2.534325 2.137753 2.134224 3.452554 8 C 2.501046 3.573634 3.197522 2.620409 4.421330 9 H 2.197351 2.849900 2.545906 3.070161 3.860758 10 H 3.482797 4.448134 4.105029 3.691811 5.374600 11 H 2.758179 3.876897 3.501516 2.427816 4.537332 12 C 2.537797 1.509212 2.719573 3.458281 2.127878 13 C 3.574743 2.507605 3.901295 4.491601 3.202193 14 H 2.863386 2.196632 2.611968 3.803857 2.517645 15 H 4.452313 3.487938 4.606375 5.431465 4.101572 16 H 3.872298 2.765133 4.445686 4.659906 3.518242 6 7 8 9 10 6 H 0.000000 7 C 2.729382 0.000000 8 C 3.487283 1.316101 0.000000 9 H 3.106575 1.074881 2.074132 0.000000 10 H 4.280083 2.090928 1.073405 2.418746 0.000000 11 H 3.724762 2.093584 1.074835 3.043409 1.824916 12 C 2.141763 3.093410 4.323947 2.850587 4.993689 13 C 2.641604 3.704416 4.808523 3.221407 5.266118 14 H 3.075129 3.553847 4.858874 3.244561 5.543569 15 H 3.712266 4.499213 5.628481 3.832103 5.984230 16 H 2.452367 3.822133 4.713227 3.442335 5.091089 11 12 13 14 15 11 H 0.000000 12 C 4.911577 0.000000 13 C 5.515303 1.316308 0.000000 14 H 5.453721 1.077245 2.073958 0.000000 15 H 6.419466 2.091731 1.073352 2.417522 0.000000 16 H 5.373758 2.091400 1.074480 3.042399 1.825930 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 0.705762 0.963591 0.263500 2 6 0 -0.654996 0.912609 -0.485421 3 1 0 0.536688 1.343898 1.267707 4 1 0 1.366340 1.658210 -0.243286 5 1 0 -1.008221 1.930773 -0.626244 6 1 0 -0.505915 0.472581 -1.464338 7 6 0 1.354483 -0.396489 0.333762 8 6 0 2.524707 -0.691686 -0.191172 9 1 0 0.788117 -1.153961 0.844482 10 1 0 2.942588 -1.677983 -0.121948 11 1 0 3.115978 0.040962 -0.709724 12 6 0 -1.692654 0.134436 0.286221 13 6 0 -2.275502 -0.968481 -0.133933 14 1 0 -1.948693 0.540804 1.250465 15 1 0 -3.010300 -1.481092 0.457155 16 1 0 -2.047383 -1.398075 -1.092013 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9668586 1.9361018 1.6657090 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7134993294 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= 9.73D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999999 -0.000637 -0.001173 0.001006 Ang= -0.19 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=4722969. 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) = -231.692646550 A.U. after 10 cycles NFock= 10 Conv=0.85D-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 -0.000180514 -0.000762473 -0.000299016 2 6 0.000076073 0.000508069 0.000306743 3 1 0.000001190 0.000027715 -0.000080352 4 1 -0.000042613 0.000082422 0.000092815 5 1 -0.000068439 -0.000016509 -0.000114430 6 1 -0.000000278 -0.000004941 0.000046914 7 6 0.000070322 0.000403341 0.000709053 8 6 0.000010269 0.000163774 -0.000085401 9 1 0.000077557 -0.000235925 -0.000311123 10 1 -0.000064152 -0.000049533 -0.000104762 11 1 0.000021587 -0.000013481 -0.000103722 12 6 -0.000296623 0.000022374 0.000021762 13 6 -0.000114681 -0.000417524 0.000368633 14 1 0.000174366 0.000015538 -0.000086641 15 1 0.000110393 0.000084297 -0.000183524 16 1 0.000225543 0.000192856 -0.000176949 ------------------------------------------------------------------- Cartesian Forces: Max 0.000762473 RMS 0.000233673 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000319513 RMS 0.000122641 Search for a local minimum. Step number 11 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 DE= -6.45D-05 DEPred=-8.71D-05 R= 7.40D-01 TightC=F SS= 1.41D+00 RLast= 1.19D-01 DXNew= 2.9800D+00 3.5800D-01 Trust test= 7.40D-01 RLast= 1.19D-01 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00165 0.00244 0.00299 0.01361 0.01921 Eigenvalues --- 0.02686 0.02728 0.02892 0.03922 0.04084 Eigenvalues --- 0.04253 0.05286 0.05370 0.09128 0.09449 Eigenvalues --- 0.12578 0.13302 0.14446 0.15648 0.16002 Eigenvalues --- 0.16019 0.16033 0.16177 0.19727 0.21992 Eigenvalues --- 0.22121 0.23552 0.28955 0.29237 0.33332 Eigenvalues --- 0.37033 0.37216 0.37221 0.37230 0.37233 Eigenvalues --- 0.37248 0.37270 0.37278 0.37325 0.37511 Eigenvalues --- 0.53960 0.59052 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-4.00875944D-06. DidBck=F Rises=F RFO-DIIS coefs: 0.80186 0.19814 Iteration 1 RMS(Cart)= 0.01888570 RMS(Int)= 0.00020347 Iteration 2 RMS(Cart)= 0.00026443 RMS(Int)= 0.00000557 Iteration 3 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000557 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93677 -0.00032 -0.00060 -0.00037 -0.00097 2.93580 R2 2.05420 -0.00004 0.00022 -0.00025 -0.00003 2.05417 R3 2.04902 0.00005 0.00003 0.00019 0.00022 2.04924 R4 2.85066 0.00003 -0.00085 0.00085 -0.00001 2.85066 R5 2.05386 -0.00005 0.00027 -0.00050 -0.00023 2.05363 R6 2.04765 -0.00003 0.00020 -0.00015 0.00005 2.04770 R7 2.85200 0.00011 -0.00130 0.00127 -0.00004 2.85196 R8 2.48707 0.00028 0.00023 -0.00011 0.00012 2.48719 R9 2.03123 0.00012 0.00035 -0.00005 0.00030 2.03153 R10 2.02844 0.00005 0.00007 0.00007 0.00013 2.02858 R11 2.03114 -0.00003 0.00009 -0.00010 -0.00001 2.03113 R12 2.48746 0.00020 0.00033 -0.00032 0.00001 2.48747 R13 2.03570 0.00001 0.00029 -0.00031 -0.00002 2.03568 R14 2.02834 0.00006 0.00000 0.00022 0.00022 2.02856 R15 2.03047 -0.00003 0.00010 -0.00016 -0.00006 2.03041 A1 1.89703 -0.00009 0.00005 -0.00133 -0.00127 1.89576 A2 1.90627 0.00008 0.00040 0.00123 0.00163 1.90791 A3 1.94918 0.00014 -0.00109 0.00234 0.00125 1.95043 A4 1.87801 -0.00002 -0.00047 -0.00041 -0.00089 1.87712 A5 1.91696 -0.00010 -0.00077 -0.00085 -0.00162 1.91534 A6 1.91491 -0.00002 0.00189 -0.00107 0.00081 1.91572 A7 1.89260 0.00002 0.00047 -0.00017 0.00030 1.89290 A8 1.90521 -0.00003 0.00002 -0.00036 -0.00033 1.90488 A9 1.95255 0.00002 -0.00085 0.00080 -0.00005 1.95249 A10 1.88397 -0.00004 -0.00077 -0.00004 -0.00081 1.88316 A11 1.90268 0.00005 0.00067 0.00038 0.00105 1.90373 A12 1.92529 -0.00001 0.00045 -0.00063 -0.00018 1.92511 A13 2.17247 0.00012 0.00137 -0.00073 0.00065 2.17312 A14 2.01629 0.00014 -0.00201 0.00290 0.00089 2.01718 A15 2.09435 -0.00026 0.00058 -0.00220 -0.00161 2.09273 A16 2.12531 0.00005 0.00049 -0.00028 0.00021 2.12552 A17 2.12783 0.00007 0.00046 0.00024 0.00070 2.12853 A18 2.03005 -0.00012 -0.00096 0.00005 -0.00091 2.02913 A19 2.18129 0.00021 0.00090 0.00018 0.00107 2.18236 A20 2.01149 0.00006 -0.00134 0.00191 0.00056 2.01205 A21 2.09041 -0.00028 0.00044 -0.00210 -0.00166 2.08874 A22 2.12646 0.00003 0.00058 -0.00042 0.00018 2.12664 A23 2.12422 0.00015 0.00025 0.00088 0.00115 2.12537 A24 2.03245 -0.00018 -0.00086 -0.00046 -0.00130 2.03116 D1 1.15867 0.00008 0.00659 -0.00140 0.00519 1.16386 D2 -3.07613 0.00003 0.00595 -0.00174 0.00421 -3.07192 D3 -0.94028 0.00000 0.00597 -0.00226 0.00372 -0.93656 D4 -0.88568 0.00011 0.00690 -0.00084 0.00606 -0.87962 D5 1.16271 0.00005 0.00627 -0.00119 0.00508 1.16779 D6 -2.98462 0.00003 0.00629 -0.00170 0.00459 -2.98003 D7 -3.00694 -0.00001 0.00497 -0.00186 0.00310 -3.00383 D8 -0.95855 -0.00007 0.00433 -0.00221 0.00212 -0.95643 D9 1.17731 -0.00010 0.00435 -0.00272 0.00163 1.17893 D10 2.07468 0.00009 0.00324 0.02683 0.03006 2.10474 D11 -1.05351 0.00025 0.00612 0.02928 0.03542 -1.01809 D12 -2.10251 0.00000 0.00207 0.02611 0.02818 -2.07434 D13 1.05248 0.00016 0.00496 0.02857 0.03353 1.08601 D14 -0.04157 -0.00009 0.00216 0.02445 0.02661 -0.01496 D15 3.11342 0.00007 0.00505 0.02691 0.03197 -3.13780 D16 -2.05721 0.00011 0.00429 0.01863 0.02292 -2.03430 D17 1.08145 0.00003 0.00312 0.01459 0.01770 1.09915 D18 2.13293 0.00004 0.00379 0.01808 0.02187 2.15480 D19 -1.01159 -0.00003 0.00263 0.01404 0.01666 -0.99493 D20 0.06713 0.00007 0.00405 0.01828 0.02233 0.08946 D21 -3.07739 -0.00001 0.00288 0.01423 0.01712 -3.06027 D22 -3.13287 0.00016 0.00159 0.00332 0.00490 -3.12796 D23 0.01213 0.00004 0.00228 -0.00234 -0.00007 0.01206 D24 -0.00524 0.00000 -0.00145 0.00080 -0.00065 -0.00589 D25 3.13976 -0.00012 -0.00077 -0.00486 -0.00562 3.13414 D26 -3.13945 -0.00021 -0.00297 -0.00220 -0.00516 3.13858 D27 -0.00854 0.00022 0.00318 -0.00307 0.00012 -0.00842 D28 0.00520 -0.00013 -0.00174 0.00201 0.00027 0.00546 D29 3.13611 0.00030 0.00441 0.00113 0.00554 -3.14154 Item Value Threshold Converged? Maximum Force 0.000320 0.000450 YES RMS Force 0.000123 0.000300 YES Maximum Displacement 0.087807 0.001800 NO RMS Displacement 0.018906 0.001200 NO Predicted change in Energy=-1.509266D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127820 0.765929 -0.282234 2 6 0 2.428865 -0.733337 -0.008165 3 1 0 2.553249 1.358320 0.523805 4 1 0 1.055011 0.923857 -0.273081 5 1 0 1.879786 -1.037927 0.878810 6 1 0 2.070349 -1.325854 -0.841574 7 6 0 2.698732 1.218352 -1.603201 8 6 0 1.986196 1.711783 -2.593710 9 1 0 3.761375 1.099616 -1.714589 10 1 0 2.437241 2.009202 -3.521316 11 1 0 0.921353 1.838340 -2.520556 12 6 0 3.901114 -0.979567 0.214359 13 6 0 4.668228 -1.721462 -0.556228 14 1 0 4.324660 -0.489199 1.074931 15 1 0 5.712731 -1.859817 -0.350800 16 1 0 4.281279 -2.225513 -1.422623 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553558 0.000000 3 H 1.087022 2.161826 0.000000 4 H 1.084410 2.168859 1.751715 0.000000 5 H 2.159499 1.086732 2.514275 2.419855 0.000000 6 H 2.166038 1.083596 3.049958 2.532844 1.754690 7 C 1.508503 2.534968 2.136566 2.134893 3.452803 8 C 2.501524 3.586031 3.188321 2.621690 4.430646 9 H 2.198065 2.836756 2.556737 3.071359 3.851647 10 H 3.483263 4.456885 4.098794 3.693179 5.381157 11 H 2.759658 3.898491 3.487355 2.430080 4.554909 12 C 2.537308 1.509193 2.716286 3.458456 2.128536 13 C 3.565931 2.508289 3.889044 4.487006 3.209667 14 H 2.871123 2.196984 2.618198 3.808473 2.513359 15 H 4.444191 3.488572 4.593872 5.426715 4.108395 16 H 3.858315 2.767439 4.429280 4.652825 3.531872 6 7 8 9 10 6 H 0.000000 7 C 2.729090 0.000000 8 C 3.507750 1.316165 0.000000 9 H 3.082958 1.075041 2.073369 0.000000 10 H 4.293976 2.091168 1.073477 2.417630 0.000000 11 H 3.761822 2.094040 1.074830 3.043192 1.824454 12 C 2.141637 3.095173 4.335381 2.839607 5.003092 13 C 2.643275 3.690200 4.809554 3.181614 5.261835 14 H 3.074882 3.568159 4.875619 3.259301 5.561460 15 H 3.713882 4.486405 5.627970 3.798152 5.979157 16 H 2.456667 3.794374 4.705439 3.378170 5.073243 11 12 13 14 15 11 H 0.000000 12 C 4.929435 0.000000 13 C 5.529001 1.316312 0.000000 14 H 5.470600 1.077235 2.072967 0.000000 15 H 6.429737 2.091937 1.073466 2.416204 0.000000 16 H 5.386043 2.092036 1.074447 3.042111 1.825265 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 0.701919 0.960132 0.263454 2 6 0 -0.660036 0.918765 -0.482810 3 1 0 0.533902 1.328832 1.272140 4 1 0 1.362860 1.660650 -0.234920 5 1 0 -1.010604 1.938775 -0.615729 6 1 0 -0.513748 0.486203 -1.465496 7 6 0 1.350044 -0.400875 0.319807 8 6 0 2.533411 -0.684606 -0.181620 9 1 0 0.770212 -1.171741 0.794439 10 1 0 2.948158 -1.673246 -0.127505 11 1 0 3.137831 0.058657 -0.668955 12 6 0 -1.697911 0.136536 0.284390 13 6 0 -2.267121 -0.974857 -0.132121 14 1 0 -1.963837 0.544268 1.245365 15 1 0 -2.999466 -1.491929 0.458334 16 1 0 -2.027145 -1.411036 -1.084274 --------------------------------------------------------------------- Rotational constants (GHZ): 6.9785861 1.9372892 1.6631968 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.7243928383 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.81D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.999998 -0.001835 0.000530 -0.001036 Ang= -0.25 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722969. 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) = -231.692659176 A.U. after 10 cycles NFock= 10 Conv=0.48D-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 0.000171031 -0.000036678 0.000070614 2 6 -0.000114085 0.000031276 -0.000064579 3 1 0.000004298 0.000090274 0.000060995 4 1 0.000051395 -0.000003749 -0.000010952 5 1 -0.000002767 -0.000012386 -0.000062367 6 1 0.000021312 -0.000063688 0.000006001 7 6 -0.000025794 -0.000177763 0.000072198 8 6 -0.000169002 -0.000109504 -0.000226610 9 1 0.000001564 0.000030018 0.000071192 10 1 0.000022524 0.000132360 0.000044625 11 1 0.000020757 0.000063412 0.000007433 12 6 -0.000078850 0.000333675 0.000069143 13 6 0.000061105 -0.000324077 0.000015067 14 1 0.000020495 -0.000027901 0.000027094 15 1 0.000004554 0.000056526 -0.000039925 16 1 0.000011464 0.000018205 -0.000039929 ------------------------------------------------------------------- Cartesian Forces: Max 0.000333675 RMS 0.000099688 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000231766 RMS 0.000059783 Search for a local minimum. Step number 12 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 DE= -1.26D-05 DEPred=-1.51D-05 R= 8.37D-01 TightC=F SS= 1.41D+00 RLast= 9.21D-02 DXNew= 2.9800D+00 2.7643D-01 Trust test= 8.37D-01 RLast= 9.21D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00187 0.00218 0.00321 0.01511 0.01923 Eigenvalues --- 0.02677 0.02881 0.02975 0.03747 0.04044 Eigenvalues --- 0.04411 0.05293 0.05363 0.09130 0.09402 Eigenvalues --- 0.12454 0.13324 0.14505 0.15461 0.16002 Eigenvalues --- 0.16018 0.16094 0.16141 0.19724 0.21885 Eigenvalues --- 0.22129 0.23427 0.28813 0.29264 0.33205 Eigenvalues --- 0.37048 0.37193 0.37222 0.37230 0.37233 Eigenvalues --- 0.37238 0.37271 0.37285 0.37378 0.37522 Eigenvalues --- 0.53959 0.59674 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-7.78642008D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.80506 0.15218 0.04276 Iteration 1 RMS(Cart)= 0.00649082 RMS(Int)= 0.00001420 Iteration 2 RMS(Cart)= 0.00002011 RMS(Int)= 0.00000070 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000070 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93580 -0.00004 0.00006 -0.00048 -0.00042 2.93538 R2 2.05417 0.00010 0.00005 0.00014 0.00020 2.05437 R3 2.04924 -0.00005 -0.00004 -0.00007 -0.00011 2.04913 R4 2.85066 -0.00005 -0.00018 0.00016 -0.00002 2.85064 R5 2.05363 -0.00005 0.00010 -0.00023 -0.00012 2.05350 R6 2.04770 0.00002 0.00003 0.00001 0.00005 2.04775 R7 2.85196 0.00001 -0.00027 0.00057 0.00029 2.85225 R8 2.48719 0.00023 0.00003 0.00035 0.00038 2.48757 R9 2.03153 -0.00001 0.00002 0.00004 0.00006 2.03159 R10 2.02858 0.00001 -0.00001 0.00003 0.00002 2.02860 R11 2.03113 -0.00001 0.00002 -0.00006 -0.00004 2.03109 R12 2.48747 0.00022 0.00007 0.00026 0.00033 2.48780 R13 2.03568 0.00002 0.00007 -0.00004 0.00003 2.03571 R14 2.02856 -0.00001 -0.00004 0.00003 -0.00001 2.02854 R15 2.03041 0.00002 0.00003 0.00001 0.00004 2.03045 A1 1.89576 0.00002 0.00026 0.00007 0.00033 1.89609 A2 1.90791 -0.00003 -0.00023 0.00022 -0.00001 1.90789 A3 1.95043 0.00008 -0.00048 0.00078 0.00031 1.95073 A4 1.87712 0.00000 0.00007 -0.00036 -0.00029 1.87684 A5 1.91534 -0.00002 0.00015 -0.00011 0.00004 1.91538 A6 1.91572 -0.00005 0.00025 -0.00065 -0.00040 1.91533 A7 1.89290 -0.00002 0.00004 -0.00018 -0.00014 1.89276 A8 1.90488 0.00009 0.00007 0.00058 0.00065 1.90553 A9 1.95249 -0.00003 -0.00017 0.00027 0.00009 1.95259 A10 1.88316 -0.00003 -0.00001 -0.00035 -0.00036 1.88280 A11 1.90373 0.00001 -0.00006 0.00002 -0.00004 1.90369 A12 1.92511 -0.00003 0.00013 -0.00036 -0.00023 1.92488 A13 2.17312 0.00006 0.00017 0.00011 0.00027 2.17340 A14 2.01718 -0.00008 -0.00061 0.00044 -0.00017 2.01701 A15 2.09273 0.00003 0.00044 -0.00049 -0.00005 2.09268 A16 2.12552 -0.00001 0.00006 -0.00013 -0.00007 2.12545 A17 2.12853 0.00002 -0.00004 0.00016 0.00013 2.12866 A18 2.02913 -0.00001 -0.00003 -0.00003 -0.00006 2.02907 A19 2.18236 -0.00005 -0.00002 -0.00016 -0.00017 2.18219 A20 2.01205 0.00005 -0.00040 0.00086 0.00046 2.01251 A21 2.08874 0.00000 0.00042 -0.00069 -0.00027 2.08848 A22 2.12664 -0.00001 0.00009 -0.00019 -0.00010 2.12655 A23 2.12537 0.00002 -0.00017 0.00039 0.00022 2.12560 A24 2.03116 -0.00001 0.00007 -0.00019 -0.00012 2.03104 D1 1.16386 -0.00001 0.00041 0.00208 0.00249 1.16635 D2 -3.07192 -0.00001 0.00046 0.00188 0.00234 -3.06958 D3 -0.93656 0.00000 0.00056 0.00201 0.00257 -0.93399 D4 -0.87962 0.00000 0.00031 0.00234 0.00265 -0.87696 D5 1.16779 0.00000 0.00036 0.00214 0.00251 1.17030 D6 -2.98003 0.00001 0.00046 0.00227 0.00273 -2.97730 D7 -3.00383 0.00003 0.00047 0.00249 0.00296 -3.00087 D8 -0.95643 0.00004 0.00052 0.00229 0.00282 -0.95361 D9 1.17893 0.00005 0.00062 0.00242 0.00304 1.18197 D10 2.10474 0.00001 -0.00516 0.01011 0.00494 2.10969 D11 -1.01809 -0.00006 -0.00558 0.00684 0.00126 -1.01683 D12 -2.07434 0.00007 -0.00505 0.01064 0.00559 -2.06875 D13 1.08601 0.00000 -0.00547 0.00738 0.00191 1.08792 D14 -0.01496 0.00003 -0.00472 0.00975 0.00503 -0.00993 D15 -3.13780 -0.00004 -0.00514 0.00649 0.00135 -3.13645 D16 -2.03430 -0.00009 -0.00354 -0.00693 -0.01048 -2.04477 D17 1.09915 -0.00004 -0.00278 -0.00546 -0.00824 1.09091 D18 2.15480 -0.00005 -0.00345 -0.00689 -0.01034 2.14446 D19 -0.99493 -0.00001 -0.00268 -0.00542 -0.00810 -1.00304 D20 0.08946 -0.00001 -0.00348 -0.00626 -0.00974 0.07972 D21 -3.06027 0.00003 -0.00271 -0.00479 -0.00751 -3.06778 D22 -3.12796 -0.00016 -0.00061 -0.00466 -0.00527 -3.13323 D23 0.01206 0.00002 0.00050 -0.00123 -0.00073 0.01133 D24 -0.00589 -0.00009 -0.00019 -0.00125 -0.00144 -0.00733 D25 3.13414 0.00009 0.00093 0.00217 0.00310 3.13724 D26 3.13858 -0.00003 0.00037 -0.00089 -0.00053 3.13805 D27 -0.00842 0.00006 0.00066 0.00279 0.00346 -0.00496 D28 0.00546 -0.00008 -0.00043 -0.00243 -0.00286 0.00261 D29 -3.14154 0.00001 -0.00013 0.00126 0.00113 -3.14041 Item Value Threshold Converged? Maximum Force 0.000232 0.000450 YES RMS Force 0.000060 0.000300 YES Maximum Displacement 0.022893 0.001800 NO RMS Displacement 0.006490 0.001200 NO Predicted change in Energy=-2.333982D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127914 0.764858 -0.284218 2 6 0 2.430614 -0.733971 -0.010828 3 1 0 2.553506 1.357830 0.521449 4 1 0 1.055024 0.921772 -0.273791 5 1 0 1.880692 -1.039797 0.875118 6 1 0 2.074176 -1.327006 -0.844792 7 6 0 2.696341 1.218374 -1.605868 8 6 0 1.982661 1.716527 -2.593452 9 1 0 3.758796 1.099557 -1.719228 10 1 0 2.432892 2.018883 -3.519869 11 1 0 0.918390 1.846001 -2.517437 12 6 0 3.903001 -0.978461 0.213737 13 6 0 4.669697 -1.727962 -0.550177 14 1 0 4.326816 -0.481974 1.070679 15 1 0 5.714313 -1.864280 -0.344006 16 1 0 4.283157 -2.237628 -1.413491 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553338 0.000000 3 H 1.087126 2.161956 0.000000 4 H 1.084354 2.168613 1.751571 0.000000 5 H 2.159157 1.086666 2.515228 2.418568 0.000000 6 H 2.166339 1.083620 3.050363 2.534111 1.754427 7 C 1.508491 2.535038 2.136663 2.134555 3.452522 8 C 2.501866 3.588252 3.187026 2.621635 4.431557 9 H 2.197965 2.836287 2.557355 3.071038 3.851589 10 H 3.483537 4.459998 4.096803 3.693129 5.382970 11 H 2.760269 3.902072 3.485218 2.430394 4.556675 12 C 2.537333 1.509348 2.715526 3.458258 2.128596 13 C 3.570090 2.508467 3.892140 4.490361 3.206803 14 H 2.868014 2.197440 2.613649 3.805618 2.516532 15 H 4.447269 3.488737 4.595836 5.429180 4.106421 16 H 3.864615 2.767736 4.434298 4.658494 3.527657 6 7 8 9 10 6 H 0.000000 7 C 2.728605 0.000000 8 C 3.511308 1.316366 0.000000 9 H 3.080713 1.075071 2.073542 0.000000 10 H 4.298801 2.091321 1.073488 2.417745 0.000000 11 H 3.768495 2.094274 1.074808 3.043390 1.824410 12 C 2.141628 3.097269 4.339468 2.841708 5.008504 13 C 2.642781 3.699934 4.822825 3.192379 5.278373 14 H 3.075304 3.565604 4.873841 3.256910 5.560069 15 H 3.713496 4.494798 5.639807 3.807836 5.994397 16 H 2.456064 3.807747 4.724398 3.391936 5.096881 11 12 13 14 15 11 H 0.000000 12 C 4.934045 0.000000 13 C 5.542168 1.316487 0.000000 14 H 5.469132 1.077250 2.072975 0.000000 15 H 6.441341 2.092033 1.073458 2.416041 0.000000 16 H 5.405217 2.092340 1.074469 3.042257 1.825211 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 0.702732 0.957966 0.262783 2 6 0 -0.659712 0.916474 -0.482123 3 1 0 0.535771 1.325529 1.272171 4 1 0 1.362638 1.659514 -0.235392 5 1 0 -1.009704 1.936508 -0.615840 6 1 0 -0.515184 0.482895 -1.464648 7 6 0 1.352460 -0.402358 0.316790 8 6 0 2.538124 -0.683195 -0.181359 9 1 0 0.773289 -1.174686 0.789915 10 1 0 2.955730 -1.670503 -0.124749 11 1 0 3.143293 0.062070 -0.664642 12 6 0 -1.697562 0.135736 0.286932 13 6 0 -2.275930 -0.969870 -0.132904 14 1 0 -1.956974 0.540075 1.251133 15 1 0 -3.007321 -1.486446 0.459150 16 1 0 -2.042211 -1.403484 -1.087807 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0082052 1.9299024 1.6593217 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6553703900 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 -0.000412 -0.000198 0.000315 Ang= -0.06 deg. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 Harris functional with IExCor= 205 and IRadAn= 1 diagonalized for initial guess. HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692660935 A.U. after 9 cycles NFock= 9 Conv=0.59D-08 -V/T= 2.0018 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000034377 -0.000110222 -0.000058862 2 6 0.000018514 0.000028228 0.000004347 3 1 0.000021791 0.000034039 -0.000009372 4 1 -0.000003428 0.000002234 0.000002264 5 1 0.000003397 -0.000028722 0.000024216 6 1 0.000012591 -0.000016735 0.000001896 7 6 -0.000042328 0.000153924 -0.000008487 8 6 0.000037168 0.000064323 0.000077664 9 1 -0.000001724 -0.000058891 0.000016430 10 1 -0.000000392 -0.000054931 -0.000013390 11 1 -0.000004732 -0.000041907 -0.000009389 12 6 -0.000036182 -0.000010325 -0.000024749 13 6 0.000028855 0.000116379 -0.000088446 14 1 -0.000028305 0.000003035 0.000015514 15 1 -0.000014840 -0.000037382 0.000031355 16 1 -0.000024761 -0.000043045 0.000039009 ------------------------------------------------------------------- Cartesian Forces: Max 0.000153924 RMS 0.000045493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000082102 RMS 0.000027580 Search for a local minimum. Step number 13 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 DE= -1.76D-06 DEPred=-2.33D-06 R= 7.54D-01 TightC=F SS= 1.41D+00 RLast= 2.68D-02 DXNew= 2.9800D+00 8.0409D-02 Trust test= 7.54D-01 RLast= 2.68D-02 DXMaxT set to 1.77D+00 ITU= 1 1 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00184 0.00209 0.00316 0.01594 0.01925 Eigenvalues --- 0.02665 0.02892 0.03146 0.04032 0.04336 Eigenvalues --- 0.04955 0.05356 0.05390 0.09141 0.09210 Eigenvalues --- 0.12566 0.13313 0.14537 0.15689 0.16005 Eigenvalues --- 0.16021 0.16058 0.16188 0.19750 0.21477 Eigenvalues --- 0.22134 0.23546 0.29038 0.29285 0.33653 Eigenvalues --- 0.37049 0.37194 0.37222 0.37228 0.37231 Eigenvalues --- 0.37237 0.37283 0.37291 0.37381 0.37502 Eigenvalues --- 0.53996 0.59843 En-DIIS/RFO-DIIS IScMMF= 0 using points: 13 12 11 10 RFO step: Lambda=-1.55505888D-07. DidBck=F Rises=F RFO-DIIS coefs: 0.77336 0.18994 0.03112 0.00558 Iteration 1 RMS(Cart)= 0.00090320 RMS(Int)= 0.00000062 Iteration 2 RMS(Cart)= 0.00000077 RMS(Int)= 0.00000017 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93538 -0.00002 0.00011 -0.00015 -0.00003 2.93535 R2 2.05437 0.00002 -0.00004 0.00012 0.00009 2.05446 R3 2.04913 0.00000 0.00002 -0.00002 0.00000 2.04913 R4 2.85064 -0.00004 -0.00002 -0.00008 -0.00010 2.85054 R5 2.05350 0.00003 0.00004 0.00002 0.00006 2.05357 R6 2.04775 0.00000 -0.00001 0.00004 0.00003 2.04778 R7 2.85225 -0.00008 -0.00010 -0.00014 -0.00024 2.85202 R8 2.48757 -0.00007 -0.00008 -0.00002 -0.00010 2.48747 R9 2.03159 0.00000 -0.00001 0.00003 0.00001 2.03160 R10 2.02860 0.00000 -0.00001 0.00000 -0.00001 2.02859 R11 2.03109 0.00000 0.00001 -0.00001 0.00000 2.03109 R12 2.48780 -0.00002 -0.00007 0.00004 -0.00002 2.48778 R13 2.03571 0.00000 0.00000 0.00002 0.00002 2.03573 R14 2.02854 0.00000 0.00000 -0.00001 -0.00001 2.02853 R15 2.03045 0.00000 0.00000 0.00001 0.00001 2.03046 A1 1.89609 0.00001 -0.00003 0.00015 0.00012 1.89621 A2 1.90789 -0.00001 -0.00005 0.00008 0.00004 1.90793 A3 1.95073 0.00003 -0.00015 0.00027 0.00012 1.95086 A4 1.87684 0.00000 0.00008 -0.00013 -0.00004 1.87680 A5 1.91538 -0.00004 0.00003 -0.00030 -0.00028 1.91510 A6 1.91533 0.00000 0.00011 -0.00008 0.00003 1.91536 A7 1.89276 0.00003 0.00003 0.00019 0.00022 1.89299 A8 1.90553 0.00003 -0.00013 0.00036 0.00022 1.90575 A9 1.95259 -0.00005 -0.00004 -0.00009 -0.00014 1.95245 A10 1.88280 -0.00001 0.00009 -0.00012 -0.00003 1.88278 A11 1.90369 0.00000 -0.00001 -0.00015 -0.00017 1.90353 A12 1.92488 0.00000 0.00007 -0.00018 -0.00011 1.92477 A13 2.17340 0.00002 -0.00005 0.00019 0.00014 2.17354 A14 2.01701 -0.00005 -0.00005 -0.00027 -0.00032 2.01669 A15 2.09268 0.00003 0.00009 0.00007 0.00016 2.09284 A16 2.12545 -0.00001 0.00002 -0.00005 -0.00003 2.12542 A17 2.12866 0.00000 -0.00004 0.00004 0.00000 2.12865 A18 2.02907 0.00001 0.00002 0.00002 0.00004 2.02911 A19 2.18219 -0.00001 0.00003 -0.00005 -0.00002 2.18216 A20 2.01251 -0.00002 -0.00016 0.00001 -0.00015 2.01236 A21 2.08848 0.00004 0.00013 0.00004 0.00018 2.08865 A22 2.12655 0.00000 0.00003 -0.00001 0.00002 2.12657 A23 2.12560 -0.00002 -0.00009 0.00002 -0.00007 2.12553 A24 2.03104 0.00001 0.00005 0.00000 0.00005 2.03108 D1 1.16635 0.00000 -0.00057 0.00003 -0.00054 1.16581 D2 -3.06958 0.00002 -0.00052 0.00020 -0.00032 -3.06990 D3 -0.93399 0.00001 -0.00055 0.00015 -0.00040 -0.93439 D4 -0.87696 -0.00001 -0.00063 0.00005 -0.00058 -0.87754 D5 1.17030 0.00001 -0.00058 0.00022 -0.00036 1.16993 D6 -2.97730 0.00000 -0.00061 0.00017 -0.00044 -2.97774 D7 -3.00087 -0.00003 -0.00065 -0.00008 -0.00073 -3.00160 D8 -0.95361 0.00000 -0.00059 0.00009 -0.00051 -0.95412 D9 1.18197 -0.00002 -0.00063 0.00004 -0.00059 1.18139 D10 2.10969 -0.00002 -0.00213 0.00133 -0.00080 2.10889 D11 -1.01683 0.00002 -0.00141 0.00230 0.00089 -1.01594 D12 -2.06875 -0.00001 -0.00224 0.00149 -0.00076 -2.06950 D13 1.08792 0.00003 -0.00152 0.00246 0.00094 1.08886 D14 -0.00993 -0.00003 -0.00206 0.00110 -0.00095 -0.01088 D15 -3.13645 0.00001 -0.00134 0.00208 0.00074 -3.13571 D16 -2.04477 0.00000 0.00165 -0.00307 -0.00142 -2.04619 D17 1.09091 0.00000 0.00131 -0.00262 -0.00131 1.08960 D18 2.14446 -0.00001 0.00165 -0.00315 -0.00151 2.14296 D19 -1.00304 -0.00001 0.00130 -0.00270 -0.00140 -1.00443 D20 0.07972 0.00000 0.00150 -0.00281 -0.00131 0.07841 D21 -3.06778 0.00001 0.00115 -0.00235 -0.00120 -3.06898 D22 -3.13323 0.00007 0.00106 0.00072 0.00178 -3.13146 D23 0.01133 -0.00002 0.00023 -0.00004 0.00019 0.01152 D24 -0.00733 0.00003 0.00031 -0.00030 0.00001 -0.00732 D25 3.13724 -0.00006 -0.00052 -0.00106 -0.00157 3.13566 D26 3.13805 0.00005 0.00023 0.00053 0.00075 3.13880 D27 -0.00496 -0.00005 -0.00070 -0.00020 -0.00089 -0.00586 D28 0.00261 0.00004 0.00059 0.00005 0.00064 0.00325 D29 -3.14041 -0.00006 -0.00033 -0.00067 -0.00101 -3.14142 Item Value Threshold Converged? Maximum Force 0.000082 0.000450 YES RMS Force 0.000028 0.000300 YES Maximum Displacement 0.003397 0.001800 NO RMS Displacement 0.000903 0.001200 YES Predicted change in Energy=-3.111133D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127664 0.764922 -0.284017 2 6 0 2.430745 -0.733906 -0.011144 3 1 0 2.552895 1.357847 0.521937 4 1 0 1.054730 0.921549 -0.273791 5 1 0 1.881244 -1.040320 0.874902 6 1 0 2.074426 -1.326967 -0.845160 7 6 0 2.696358 1.219328 -1.605187 8 6 0 1.982905 1.716925 -2.593144 9 1 0 3.758800 1.100051 -1.718247 10 1 0 2.433302 2.018429 -3.519755 11 1 0 0.918471 1.845445 -2.517804 12 6 0 3.903143 -0.977916 0.213026 13 6 0 4.669582 -1.728143 -0.550412 14 1 0 4.327096 -0.480440 1.069340 15 1 0 5.714157 -1.864656 -0.344201 16 1 0 4.282471 -2.239425 -1.412518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553320 0.000000 3 H 1.087172 2.162065 0.000000 4 H 1.084354 2.168624 1.751581 0.000000 5 H 2.159333 1.086701 2.515334 2.418998 0.000000 6 H 2.166498 1.083636 3.050592 2.534179 1.754451 7 C 1.508439 2.535083 2.136451 2.134533 3.452718 8 C 2.501865 3.588016 3.187092 2.621742 4.431713 9 H 2.197710 2.835723 2.557164 3.070881 3.851081 10 H 3.483489 4.459339 4.097066 3.693223 5.382725 11 H 2.760340 3.901713 3.485558 2.430586 4.556866 12 C 2.537097 1.509222 2.715582 3.458094 2.128391 13 C 3.570390 2.508328 3.892766 4.490494 3.206157 14 H 2.867055 2.197234 2.612803 3.804991 2.516637 15 H 4.447611 3.488599 4.596553 5.429380 4.105723 16 H 3.865593 2.767549 4.435529 4.659053 3.526476 6 7 8 9 10 6 H 0.000000 7 C 2.729113 0.000000 8 C 3.511282 1.316312 0.000000 9 H 3.080554 1.075077 2.073592 0.000000 10 H 4.298131 2.091252 1.073485 2.417808 0.000000 11 H 3.768045 2.094224 1.074808 3.043414 1.824429 12 C 2.141449 3.096790 4.338672 2.840527 5.007212 13 C 2.642471 3.700506 4.822808 3.192498 5.277760 14 H 3.075133 3.563932 4.872108 3.254466 5.557931 15 H 3.713182 4.495348 5.639833 3.808006 5.993873 16 H 2.455594 3.809967 4.725949 3.394083 5.097960 11 12 13 14 15 11 H 0.000000 12 C 4.933261 0.000000 13 C 5.541840 1.316475 0.000000 14 H 5.467729 1.077261 2.073079 0.000000 15 H 6.441118 2.092028 1.073451 2.416214 0.000000 16 H 5.405952 2.092293 1.074472 3.042308 1.825234 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 0.702910 0.958151 0.262514 2 6 0 -0.659640 0.916299 -0.482139 3 1 0 0.536233 1.326172 1.271832 4 1 0 1.362764 1.659448 -0.236084 5 1 0 -1.010149 1.936188 -0.615888 6 1 0 -0.515441 0.482599 -1.464676 7 6 0 1.352667 -0.402068 0.317344 8 6 0 2.537836 -0.683575 -0.181461 9 1 0 0.772974 -1.174075 0.790370 10 1 0 2.954654 -1.671252 -0.125537 11 1 0 3.142766 0.061136 -0.665895 12 6 0 -1.696969 0.135452 0.287262 13 6 0 -2.276243 -0.969531 -0.132928 14 1 0 -1.955183 0.539285 1.252008 15 1 0 -3.007757 -1.485931 0.459115 16 1 0 -2.044226 -1.401937 -1.088796 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080875 1.9299639 1.6594916 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted cartesian basis functions of A symmetry. There are 74 symmetry adapted basis functions of A symmetry. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 217.6609678357 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 1.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. NBasis= 74 RedAO= T EigKep= 9.80D-03 NBF= 74 NBsUse= 74 1.00D-06 EigRej= -1.00D+00 NBFU= 74 Initial guess from the checkpoint file: "CR_opt_3-21g.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000025 -0.000050 0.000060 Ang= 0.01 deg. Keep R1 ints in memory in canonical form, NReq=4722955. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RHF) = -231.692661207 A.U. after 8 cycles NFock= 8 Conv=0.51D-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 -0.000010998 -0.000013388 0.000005954 2 6 0.000000146 0.000019914 -0.000003344 3 1 0.000001244 -0.000011015 0.000001523 4 1 -0.000005561 0.000003561 0.000004990 5 1 -0.000010808 0.000008228 0.000003059 6 1 -0.000003028 0.000010546 0.000001838 7 6 0.000002906 -0.000039522 -0.000024755 8 6 -0.000002909 -0.000001750 0.000000842 9 1 0.000004206 0.000012462 0.000007487 10 1 0.000003694 0.000004185 0.000005335 11 1 0.000001223 0.000002627 0.000005494 12 6 0.000019522 0.000001257 -0.000011334 13 6 0.000011182 0.000008538 -0.000009280 14 1 -0.000004684 -0.000002424 0.000000058 15 1 -0.000001510 -0.000006698 0.000006289 16 1 -0.000004624 0.000003478 0.000005844 ------------------------------------------------------------------- Cartesian Forces: Max 0.000039522 RMS 0.000009953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000041334 RMS 0.000008090 Search for a local minimum. Step number 14 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 9 10 11 12 13 14 DE= -2.72D-07 DEPred=-3.11D-07 R= 8.75D-01 Trust test= 8.75D-01 RLast= 5.18D-03 DXMaxT set to 1.77D+00 ITU= 0 1 1 1 1 1 1 1 0 -1 1 1 1 0 Eigenvalues --- 0.00199 0.00207 0.00320 0.01634 0.01981 Eigenvalues --- 0.02683 0.02901 0.03230 0.04028 0.04339 Eigenvalues --- 0.04738 0.05326 0.05359 0.09129 0.09552 Eigenvalues --- 0.12626 0.13349 0.14558 0.15519 0.15985 Eigenvalues --- 0.16011 0.16035 0.16183 0.19714 0.21790 Eigenvalues --- 0.22143 0.23551 0.29244 0.30107 0.32958 Eigenvalues --- 0.37049 0.37190 0.37219 0.37225 0.37232 Eigenvalues --- 0.37235 0.37264 0.37286 0.37409 0.37532 Eigenvalues --- 0.53928 0.59894 En-DIIS/RFO-DIIS IScMMF= 0 using points: 14 13 12 11 10 RFO step: Lambda=-1.13139602D-08. DidBck=F Rises=F RFO-DIIS coefs: 0.81541 0.13768 0.03943 0.00734 0.00014 Iteration 1 RMS(Cart)= 0.00039532 RMS(Int)= 0.00000010 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00000004 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.93535 -0.00004 0.00003 -0.00013 -0.00010 2.93525 R2 2.05446 0.00000 -0.00002 0.00002 -0.00001 2.05445 R3 2.04913 0.00001 0.00000 0.00001 0.00001 2.04914 R4 2.85054 0.00000 0.00002 -0.00002 0.00000 2.85053 R5 2.05357 0.00001 0.00000 0.00002 0.00001 2.05358 R6 2.04778 -0.00001 -0.00001 -0.00001 -0.00002 2.04776 R7 2.85202 0.00002 0.00003 -0.00001 0.00002 2.85204 R8 2.48747 -0.00001 0.00000 -0.00001 -0.00001 2.48746 R9 2.03160 0.00000 -0.00001 0.00001 0.00000 2.03160 R10 2.02859 0.00000 0.00000 0.00000 0.00000 2.02859 R11 2.03109 0.00000 0.00000 0.00000 0.00000 2.03109 R12 2.48778 0.00000 -0.00001 0.00002 0.00001 2.48778 R13 2.03573 0.00000 0.00000 0.00000 -0.00001 2.03572 R14 2.02853 0.00000 0.00000 0.00000 0.00000 2.02853 R15 2.03046 0.00000 0.00000 -0.00001 -0.00001 2.03045 A1 1.89621 0.00000 -0.00003 -0.00005 -0.00008 1.89613 A2 1.90793 0.00001 -0.00002 0.00009 0.00007 1.90800 A3 1.95086 -0.00002 -0.00005 -0.00002 -0.00006 1.95079 A4 1.87680 0.00000 0.00003 -0.00003 0.00000 1.87680 A5 1.91510 0.00001 0.00006 -0.00007 -0.00001 1.91509 A6 1.91536 0.00001 0.00001 0.00007 0.00008 1.91544 A7 1.89299 -0.00001 -0.00004 0.00000 -0.00004 1.89295 A8 1.90575 -0.00001 -0.00007 0.00001 -0.00006 1.90569 A9 1.95245 0.00000 0.00002 -0.00006 -0.00004 1.95242 A10 1.88278 0.00000 0.00003 -0.00002 0.00001 1.88279 A11 1.90353 0.00001 0.00002 0.00005 0.00008 1.90361 A12 1.92477 0.00001 0.00003 0.00002 0.00005 1.92482 A13 2.17354 -0.00001 -0.00004 0.00004 0.00000 2.17354 A14 2.01669 0.00000 0.00006 -0.00008 -0.00003 2.01666 A15 2.09284 0.00001 -0.00001 0.00005 0.00004 2.09287 A16 2.12542 0.00000 0.00001 -0.00002 -0.00001 2.12541 A17 2.12865 0.00000 -0.00001 0.00000 -0.00001 2.12864 A18 2.02911 0.00001 0.00000 0.00002 0.00002 2.02913 A19 2.18216 0.00001 0.00001 0.00003 0.00004 2.18220 A20 2.01236 -0.00001 0.00000 -0.00005 -0.00005 2.01231 A21 2.08865 0.00000 -0.00001 0.00002 0.00001 2.08867 A22 2.12657 0.00000 0.00000 0.00002 0.00002 2.12659 A23 2.12553 -0.00001 -0.00001 -0.00004 -0.00005 2.12548 A24 2.03108 0.00001 0.00001 0.00002 0.00002 2.03111 D1 1.16581 0.00000 -0.00005 0.00026 0.00021 1.16602 D2 -3.06990 0.00000 -0.00008 0.00024 0.00016 -3.06973 D3 -0.93439 0.00000 -0.00007 0.00023 0.00016 -0.93423 D4 -0.87754 0.00000 -0.00006 0.00027 0.00022 -0.87733 D5 1.16993 0.00000 -0.00008 0.00026 0.00017 1.17010 D6 -2.97774 0.00000 -0.00008 0.00024 0.00016 -2.97758 D7 -3.00160 0.00000 -0.00002 0.00013 0.00010 -3.00149 D8 -0.95412 0.00000 -0.00005 0.00011 0.00006 -0.95406 D9 1.18139 0.00000 -0.00004 0.00010 0.00005 1.18144 D10 2.10889 0.00001 -0.00031 0.00077 0.00046 2.10935 D11 -1.01594 0.00000 -0.00048 0.00045 -0.00004 -1.01598 D12 -2.06950 0.00000 -0.00033 0.00064 0.00031 -2.06919 D13 1.08886 -0.00001 -0.00051 0.00032 -0.00019 1.08867 D14 -0.01088 0.00001 -0.00026 0.00061 0.00036 -0.01053 D15 -3.13571 0.00000 -0.00044 0.00029 -0.00014 -3.13585 D16 -2.04619 0.00000 0.00059 0.00012 0.00070 -2.04549 D17 1.08960 0.00000 0.00050 0.00041 0.00091 1.09051 D18 2.14296 0.00001 0.00060 0.00011 0.00072 2.14367 D19 -1.00443 0.00001 0.00052 0.00041 0.00092 -1.00351 D20 0.07841 -0.00001 0.00053 0.00010 0.00063 0.07905 D21 -3.06898 0.00000 0.00045 0.00039 0.00084 -3.06814 D22 -3.13146 -0.00001 -0.00012 -0.00023 -0.00034 -3.13180 D23 0.01152 0.00000 0.00000 -0.00017 -0.00017 0.01135 D24 -0.00732 0.00000 0.00007 0.00011 0.00018 -0.00714 D25 3.13566 0.00001 0.00019 0.00016 0.00035 3.13601 D26 3.13880 0.00001 -0.00008 0.00041 0.00033 3.13914 D27 -0.00586 0.00000 0.00000 -0.00004 -0.00004 -0.00590 D28 0.00325 0.00001 0.00001 0.00011 0.00012 0.00336 D29 -3.14142 0.00000 0.00009 -0.00035 -0.00026 3.14151 Item Value Threshold Converged? Maximum Force 0.000041 0.000450 YES RMS Force 0.000008 0.000300 YES Maximum Displacement 0.001603 0.001800 YES RMS Displacement 0.000395 0.001200 YES Predicted change in Energy=-2.297596D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.5533 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0872 -DE/DX = 0.0 ! ! R3 R(1,4) 1.0844 -DE/DX = 0.0 ! ! R4 R(1,7) 1.5084 -DE/DX = 0.0 ! ! R5 R(2,5) 1.0867 -DE/DX = 0.0 ! ! R6 R(2,6) 1.0836 -DE/DX = 0.0 ! ! R7 R(2,12) 1.5092 -DE/DX = 0.0 ! ! R8 R(7,8) 1.3163 -DE/DX = 0.0 ! ! R9 R(7,9) 1.0751 -DE/DX = 0.0 ! ! R10 R(8,10) 1.0735 -DE/DX = 0.0 ! ! R11 R(8,11) 1.0748 -DE/DX = 0.0 ! ! R12 R(12,13) 1.3165 -DE/DX = 0.0 ! ! R13 R(12,14) 1.0773 -DE/DX = 0.0 ! ! R14 R(13,15) 1.0735 -DE/DX = 0.0 ! ! R15 R(13,16) 1.0745 -DE/DX = 0.0 ! ! A1 A(2,1,3) 108.6449 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.3162 -DE/DX = 0.0 ! ! A3 A(2,1,7) 111.7758 -DE/DX = 0.0 ! ! A4 A(3,1,4) 107.5325 -DE/DX = 0.0 ! ! A5 A(3,1,7) 109.7272 -DE/DX = 0.0 ! ! A6 A(4,1,7) 109.7421 -DE/DX = 0.0 ! ! A7 A(1,2,5) 108.4603 -DE/DX = 0.0 ! ! A8 A(1,2,6) 109.1914 -DE/DX = 0.0 ! ! A9 A(1,2,12) 111.8673 -DE/DX = 0.0 ! ! A10 A(5,2,6) 107.8753 -DE/DX = 0.0 ! ! A11 A(5,2,12) 109.0641 -DE/DX = 0.0 ! ! A12 A(6,2,12) 110.2813 -DE/DX = 0.0 ! ! A13 A(1,7,8) 124.5347 -DE/DX = 0.0 ! ! A14 A(1,7,9) 115.5478 -DE/DX = 0.0 ! ! A15 A(8,7,9) 119.9106 -DE/DX = 0.0 ! ! A16 A(7,8,10) 121.7776 -DE/DX = 0.0 ! ! A17 A(7,8,11) 121.9628 -DE/DX = 0.0 ! ! A18 A(10,8,11) 116.2595 -DE/DX = 0.0 ! ! A19 A(2,12,13) 125.0286 -DE/DX = 0.0 ! ! A20 A(2,12,14) 115.2996 -DE/DX = 0.0 ! ! A21 A(13,12,14) 119.671 -DE/DX = 0.0 ! ! A22 A(12,13,15) 121.8434 -DE/DX = 0.0 ! ! A23 A(12,13,16) 121.7837 -DE/DX = 0.0 ! ! A24 A(15,13,16) 116.3726 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 66.7959 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -175.8922 -DE/DX = 0.0 ! ! D3 D(3,1,2,12) -53.5365 -DE/DX = 0.0 ! ! D4 D(4,1,2,5) -50.2796 -DE/DX = 0.0 ! ! D5 D(4,1,2,6) 67.0323 -DE/DX = 0.0 ! ! D6 D(4,1,2,12) -170.6121 -DE/DX = 0.0 ! ! D7 D(7,1,2,5) -171.979 -DE/DX = 0.0 ! ! D8 D(7,1,2,6) -54.6671 -DE/DX = 0.0 ! ! D9 D(7,1,2,12) 67.6886 -DE/DX = 0.0 ! ! D10 D(2,1,7,8) 120.8302 -DE/DX = 0.0 ! ! D11 D(2,1,7,9) -58.2091 -DE/DX = 0.0 ! ! D12 D(3,1,7,8) -118.5737 -DE/DX = 0.0 ! ! D13 D(3,1,7,9) 62.3869 -DE/DX = 0.0 ! ! D14 D(4,1,7,8) -0.6234 -DE/DX = 0.0 ! ! D15 D(4,1,7,9) -179.6628 -DE/DX = 0.0 ! ! D16 D(1,2,12,13) -117.2382 -DE/DX = 0.0 ! ! D17 D(1,2,12,14) 62.4296 -DE/DX = 0.0 ! ! D18 D(5,2,12,13) 122.7824 -DE/DX = 0.0 ! ! D19 D(5,2,12,14) -57.5498 -DE/DX = 0.0 ! ! D20 D(6,2,12,13) 4.4928 -DE/DX = 0.0 ! ! D21 D(6,2,12,14) -175.8394 -DE/DX = 0.0 ! ! D22 D(1,7,8,10) -179.4194 -DE/DX = 0.0 ! ! D23 D(1,7,8,11) 0.6603 -DE/DX = 0.0 ! ! D24 D(9,7,8,10) -0.4193 -DE/DX = 0.0 ! ! D25 D(9,7,8,11) 179.6603 -DE/DX = 0.0 ! ! D26 D(2,12,13,15) 179.8403 -DE/DX = 0.0 ! ! D27 D(2,12,13,16) -0.3356 -DE/DX = 0.0 ! ! D28 D(14,12,13,15) 0.1859 -DE/DX = 0.0 ! ! D29 D(14,12,13,16) 180.01 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 2.127664 0.764922 -0.284017 2 6 0 2.430745 -0.733906 -0.011144 3 1 0 2.552895 1.357847 0.521937 4 1 0 1.054730 0.921549 -0.273791 5 1 0 1.881244 -1.040320 0.874902 6 1 0 2.074426 -1.326967 -0.845160 7 6 0 2.696358 1.219328 -1.605187 8 6 0 1.982905 1.716925 -2.593144 9 1 0 3.758800 1.100051 -1.718247 10 1 0 2.433302 2.018429 -3.519755 11 1 0 0.918471 1.845445 -2.517804 12 6 0 3.903143 -0.977916 0.213026 13 6 0 4.669582 -1.728143 -0.550412 14 1 0 4.327096 -0.480440 1.069340 15 1 0 5.714157 -1.864656 -0.344201 16 1 0 4.282471 -2.239425 -1.412518 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.553320 0.000000 3 H 1.087172 2.162065 0.000000 4 H 1.084354 2.168624 1.751581 0.000000 5 H 2.159333 1.086701 2.515334 2.418998 0.000000 6 H 2.166498 1.083636 3.050592 2.534179 1.754451 7 C 1.508439 2.535083 2.136451 2.134533 3.452718 8 C 2.501865 3.588016 3.187092 2.621742 4.431713 9 H 2.197710 2.835723 2.557164 3.070881 3.851081 10 H 3.483489 4.459339 4.097066 3.693223 5.382725 11 H 2.760340 3.901713 3.485558 2.430586 4.556866 12 C 2.537097 1.509222 2.715582 3.458094 2.128391 13 C 3.570390 2.508328 3.892766 4.490494 3.206157 14 H 2.867055 2.197234 2.612803 3.804991 2.516637 15 H 4.447611 3.488599 4.596553 5.429380 4.105723 16 H 3.865593 2.767549 4.435529 4.659053 3.526476 6 7 8 9 10 6 H 0.000000 7 C 2.729113 0.000000 8 C 3.511282 1.316312 0.000000 9 H 3.080554 1.075077 2.073592 0.000000 10 H 4.298131 2.091252 1.073485 2.417808 0.000000 11 H 3.768045 2.094224 1.074808 3.043414 1.824429 12 C 2.141449 3.096790 4.338672 2.840527 5.007212 13 C 2.642471 3.700506 4.822808 3.192498 5.277760 14 H 3.075133 3.563932 4.872108 3.254466 5.557931 15 H 3.713182 4.495348 5.639833 3.808006 5.993873 16 H 2.455594 3.809967 4.725949 3.394083 5.097960 11 12 13 14 15 11 H 0.000000 12 C 4.933261 0.000000 13 C 5.541840 1.316475 0.000000 14 H 5.467729 1.077261 2.073079 0.000000 15 H 6.441118 2.092028 1.073451 2.416214 0.000000 16 H 5.405952 2.092293 1.074472 3.042308 1.825234 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 0.702910 0.958151 0.262514 2 6 0 -0.659640 0.916299 -0.482139 3 1 0 0.536233 1.326172 1.271832 4 1 0 1.362764 1.659448 -0.236084 5 1 0 -1.010149 1.936188 -0.615888 6 1 0 -0.515441 0.482599 -1.464676 7 6 0 1.352667 -0.402068 0.317344 8 6 0 2.537836 -0.683575 -0.181461 9 1 0 0.772974 -1.174075 0.790370 10 1 0 2.954654 -1.671252 -0.125537 11 1 0 3.142766 0.061136 -0.665895 12 6 0 -1.696969 0.135452 0.287262 13 6 0 -2.276243 -0.969531 -0.132928 14 1 0 -1.955183 0.539285 1.252008 15 1 0 -3.007757 -1.485931 0.459115 16 1 0 -2.044226 -1.401937 -1.088796 --------------------------------------------------------------------- Rotational constants (GHZ): 7.0080875 1.9299639 1.6594916 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17353 -11.16859 -11.16831 -11.16781 -11.15877 Alpha occ. eigenvalues -- -11.15412 -1.09975 -1.04994 -0.97707 -0.86555 Alpha occ. eigenvalues -- -0.76630 -0.74784 -0.65285 -0.63718 -0.60048 Alpha occ. eigenvalues -- -0.59747 -0.54806 -0.52245 -0.50760 -0.47400 Alpha occ. eigenvalues -- -0.46478 -0.36990 -0.35245 Alpha virt. eigenvalues -- 0.18423 0.19628 0.29151 0.30098 0.30627 Alpha virt. eigenvalues -- 0.30956 0.33291 0.35809 0.36382 0.37590 Alpha virt. eigenvalues -- 0.38116 0.38940 0.43550 0.50524 0.52541 Alpha virt. eigenvalues -- 0.59832 0.60602 0.86674 0.87433 0.94277 Alpha virt. eigenvalues -- 0.95009 0.96970 1.01302 1.02699 1.04078 Alpha virt. eigenvalues -- 1.08675 1.10365 1.11573 1.11997 1.14074 Alpha virt. eigenvalues -- 1.17226 1.19479 1.29576 1.31552 1.34791 Alpha virt. eigenvalues -- 1.34971 1.38375 1.40006 1.40323 1.43618 Alpha virt. eigenvalues -- 1.44694 1.53738 1.59656 1.63877 1.66023 Alpha virt. eigenvalues -- 1.73925 1.77058 2.01319 2.08157 2.32999 Alpha virt. eigenvalues -- 2.48419 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.462548 0.248907 0.383741 0.393961 -0.044827 -0.041330 2 C 0.248907 5.455901 -0.048702 -0.037510 0.386844 0.388731 3 H 0.383741 -0.048702 0.514254 -0.023285 -0.000457 0.003156 4 H 0.393961 -0.037510 -0.023285 0.491679 -0.002191 -0.000744 5 H -0.044827 0.386844 -0.000457 -0.002191 0.503829 -0.021921 6 H -0.041330 0.388731 0.003156 -0.000744 -0.021921 0.489413 7 C 0.265651 -0.090446 -0.048371 -0.050616 0.004084 -0.000312 8 C -0.080359 0.000539 0.000666 0.001972 -0.000026 0.000863 9 H -0.039531 -0.001727 -0.000048 0.002173 0.000020 0.000338 10 H 0.002671 -0.000070 -0.000066 0.000058 0.000001 -0.000011 11 H -0.001840 0.000012 0.000083 0.002396 -0.000001 0.000046 12 C -0.091461 0.270134 -0.001453 0.003525 -0.048707 -0.048861 13 C 0.000615 -0.078903 0.000180 -0.000048 0.001058 0.001850 14 H 0.000036 -0.040629 0.001979 -0.000037 -0.000653 0.002209 15 H -0.000071 0.002579 0.000000 0.000001 -0.000063 0.000054 16 H 0.000001 -0.001786 0.000006 0.000000 0.000055 0.002247 7 8 9 10 11 12 1 C 0.265651 -0.080359 -0.039531 0.002671 -0.001840 -0.091461 2 C -0.090446 0.000539 -0.001727 -0.000070 0.000012 0.270134 3 H -0.048371 0.000666 -0.000048 -0.000066 0.000083 -0.001453 4 H -0.050616 0.001972 0.002173 0.000058 0.002396 0.003525 5 H 0.004084 -0.000026 0.000020 0.000001 -0.000001 -0.048707 6 H -0.000312 0.000863 0.000338 -0.000011 0.000046 -0.048861 7 C 5.290686 0.544575 0.394988 -0.051771 -0.054816 -0.000165 8 C 0.544575 5.195728 -0.038974 0.396777 0.399793 0.000198 9 H 0.394988 -0.038974 0.441891 -0.001941 0.002189 0.004260 10 H -0.051771 0.396777 -0.001941 0.467844 -0.021974 0.000001 11 H -0.054816 0.399793 0.002189 -0.021974 0.472549 -0.000001 12 C -0.000165 0.000198 0.004260 0.000001 -0.000001 5.288901 13 C 0.000110 0.000054 0.001672 0.000000 0.000000 0.541990 14 H 0.000154 0.000000 0.000078 0.000000 0.000000 0.397757 15 H 0.000002 0.000000 0.000035 0.000000 0.000000 -0.051580 16 H 0.000066 0.000004 0.000050 0.000000 0.000000 -0.054373 13 14 15 16 1 C 0.000615 0.000036 -0.000071 0.000001 2 C -0.078903 -0.040629 0.002579 -0.001786 3 H 0.000180 0.001979 0.000000 0.000006 4 H -0.000048 -0.000037 0.000001 0.000000 5 H 0.001058 -0.000653 -0.000063 0.000055 6 H 0.001850 0.002209 0.000054 0.002247 7 C 0.000110 0.000154 0.000002 0.000066 8 C 0.000054 0.000000 0.000000 0.000004 9 H 0.001672 0.000078 0.000035 0.000050 10 H 0.000000 0.000000 0.000000 0.000000 11 H 0.000000 0.000000 0.000000 0.000000 12 C 0.541990 0.397757 -0.051580 -0.054373 13 C 5.195642 -0.041057 0.395994 0.399406 14 H -0.041057 0.460402 -0.002096 0.002299 15 H 0.395994 -0.002096 0.466355 -0.021372 16 H 0.399406 0.002299 -0.021372 0.464959 Mulliken charges: 1 1 C -0.458713 2 C -0.453875 3 H 0.218318 4 H 0.218668 5 H 0.222955 6 H 0.224272 7 C -0.203820 8 C -0.421811 9 H 0.234528 10 H 0.208482 11 H 0.201564 12 C -0.210165 13 C -0.418562 14 H 0.219559 15 H 0.210162 16 H 0.208439 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021726 2 C -0.006649 7 C 0.030707 8 C -0.011765 12 C 0.009393 13 C 0.000039 Electronic spatial extent (au): = 772.0791 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1587 Y= 0.2967 Z= 0.0513 Tot= 0.3404 Quadrupole moment (field-independent basis, Debye-Ang): XX= -40.0508 YY= -37.4388 ZZ= -39.2171 XY= 0.8902 XZ= -2.1012 YZ= 0.1632 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -1.1486 YY= 1.4635 ZZ= -0.3149 XY= 0.8902 XZ= -2.1012 YZ= 0.1632 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 5.7502 YYY= -0.4735 ZZZ= 0.0851 XYY= 0.1316 XXY= -4.9298 XXZ= -1.0594 XZZ= -4.0071 YZZ= 0.8147 YYZ= -0.1327 XYZ= -1.8086 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -768.9448 YYYY= -212.8715 ZZZZ= -90.0168 XXXY= 11.2268 XXXZ= -30.2903 YYYX= -2.8097 YYYZ= -1.4237 ZZZX= -2.5800 ZZZY= 2.9709 XXYY= -148.5385 XXZZ= -145.8803 YYZZ= -50.9563 XXYZ= -1.2975 YYXZ= 0.0217 ZZXY= 3.3563 N-N= 2.176609678357D+02 E-N=-9.735385592764D+02 KE= 2.312809140534D+02 1\1\GINC-DYN1209-139\FOpt\RHF\3-21G\C6H10\TC1309\06-Feb-2014\0\\# opt hf/3-21g geom=connectivity\\Title Card Required\\0,1\C,2.1276640609,0. 7649223759,-0.2840173643\C,2.4307449484,-0.7339057323,-0.0111438693\H, 2.5528948633,1.3578469209,0.5219369051\H,1.0547299496,0.9215491373,-0. 2737906648\H,1.8812443934,-1.0403202868,0.8749019891\H,2.0744255068,-1 .3269667271,-0.8451595106\C,2.6963584621,1.2193281966,-1.6051869189\C, 1.9829045453,1.7169245688,-2.5931443372\H,3.7587999873,1.1000507236,-1 .718246656\H,2.4333021344,2.0184287031,-3.5197554343\H,0.9184713665,1. 8454448391,-2.5178041371\C,3.9031434885,-0.977915515,0.2130264823\C,4. 669581698,-1.7281428964,-0.5504116212\H,4.3270959262,-0.4804398637,1.0 693402236\H,5.714157444,-1.8646561311,-0.3442005263\H,4.2824713154,-2. 239425213,-1.4125177\\Version=EM64M-G09RevD.01\State=1-A\HF=-231.69266 12\RMSD=5.103e-09\RMSF=9.953e-06\Dipole=-0.0311749,-0.0265638,0.127490 7\Quadrupole=1.4083095,-2.0699871,0.6616776,-0.2572061,-0.0733636,0.67 26866\PG=C01 [X(C6H10)]\\@ A DANDELION FROM A LOVER MEANS MORE THAN AN ORCHID FROM A FRIEND. Job cpu time: 0 days 0 hours 1 minutes 25.8 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 6 15:17:51 2014.