Entering Link 1 = C:\G09W\l1.exe PID= 3036. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, 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. 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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 A.02, 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, 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, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Feb-2010 ****************************************** %chk=F:\3rd Year Computational Lab\Module 3\Cope Rearrangement\khaiming_react_an ti4.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=3/1; 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; -------------------- khaiming_react_anti4 -------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.50306 -1.17477 -0.08332 H -1.2108 -2.16615 -0.3602 H -1.05623 -0.92015 0.85498 C -1.03347 -0.18102 -1.162 H -1.32574 0.81035 -0.88512 H -1.4803 -0.43565 -2.1003 C 0.49986 -0.24764 -1.28872 H 0.96861 -0.03965 -2.22782 C -3.03639 -1.10816 0.04341 H -3.48711 -0.42423 0.73188 C -3.81488 -1.91577 -0.71705 H -3.36416 -2.5997 -1.40553 H -4.88024 -1.86948 -0.629 C 1.2555 -0.5697 -0.21083 H 0.78675 -0.77769 0.72827 H 2.32086 -0.61598 -0.29888 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.07 estimate D2E/DX2 ! ! R2 R(1,3) 1.07 estimate D2E/DX2 ! ! R3 R(1,4) 1.54 estimate D2E/DX2 ! ! R4 R(1,9) 1.54 estimate D2E/DX2 ! ! R5 R(4,5) 1.07 estimate D2E/DX2 ! ! R6 R(4,6) 1.07 estimate D2E/DX2 ! ! R7 R(4,7) 1.54 estimate D2E/DX2 ! ! R8 R(7,8) 1.07 estimate D2E/DX2 ! ! R9 R(7,14) 1.3552 estimate D2E/DX2 ! ! R10 R(9,10) 1.07 estimate D2E/DX2 ! ! R11 R(9,11) 1.3552 estimate D2E/DX2 ! ! R12 R(11,12) 1.07 estimate D2E/DX2 ! ! R13 R(11,13) 1.07 estimate D2E/DX2 ! ! R14 R(14,15) 1.07 estimate D2E/DX2 ! ! R15 R(14,16) 1.07 estimate D2E/DX2 ! ! A1 A(2,1,3) 109.4712 estimate D2E/DX2 ! ! A2 A(2,1,4) 109.4712 estimate D2E/DX2 ! ! A3 A(2,1,9) 109.4712 estimate D2E/DX2 ! ! A4 A(3,1,4) 109.4712 estimate D2E/DX2 ! ! A5 A(3,1,9) 109.4712 estimate D2E/DX2 ! ! A6 A(4,1,9) 109.4712 estimate D2E/DX2 ! ! A7 A(1,4,5) 109.4712 estimate D2E/DX2 ! ! A8 A(1,4,6) 109.4712 estimate D2E/DX2 ! ! A9 A(1,4,7) 109.4712 estimate D2E/DX2 ! ! A10 A(5,4,6) 109.4712 estimate D2E/DX2 ! ! A11 A(5,4,7) 109.4712 estimate D2E/DX2 ! ! A12 A(6,4,7) 109.4712 estimate D2E/DX2 ! ! A13 A(4,7,8) 120.0 estimate D2E/DX2 ! ! A14 A(4,7,14) 120.0 estimate D2E/DX2 ! ! A15 A(8,7,14) 120.0 estimate D2E/DX2 ! ! A16 A(1,9,10) 120.0 estimate D2E/DX2 ! ! A17 A(1,9,11) 120.0 estimate D2E/DX2 ! ! A18 A(10,9,11) 120.0 estimate D2E/DX2 ! ! A19 A(9,11,12) 120.0 estimate D2E/DX2 ! ! A20 A(9,11,13) 120.0 estimate D2E/DX2 ! ! A21 A(12,11,13) 120.0 estimate D2E/DX2 ! ! A22 A(7,14,15) 120.0 estimate D2E/DX2 ! ! A23 A(7,14,16) 120.0 estimate D2E/DX2 ! ! A24 A(15,14,16) 120.0 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 180.0 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 60.0 estimate D2E/DX2 ! ! D3 D(2,1,4,7) -60.0 estimate D2E/DX2 ! ! D4 D(3,1,4,5) -60.0 estimate D2E/DX2 ! ! D5 D(3,1,4,6) 180.0 estimate D2E/DX2 ! ! D6 D(3,1,4,7) 60.0 estimate D2E/DX2 ! ! D7 D(9,1,4,5) 60.0 estimate D2E/DX2 ! ! D8 D(9,1,4,6) -60.0 estimate D2E/DX2 ! ! D9 D(9,1,4,7) 180.0 estimate D2E/DX2 ! ! D10 D(2,1,9,10) 150.0 estimate D2E/DX2 ! ! D11 D(2,1,9,11) -30.0 estimate D2E/DX2 ! ! D12 D(3,1,9,10) 30.0 estimate D2E/DX2 ! ! D13 D(3,1,9,11) -150.0 estimate D2E/DX2 ! ! D14 D(4,1,9,10) -90.0 estimate D2E/DX2 ! ! D15 D(4,1,9,11) 90.0 estimate D2E/DX2 ! ! D16 D(1,4,7,8) 150.0 estimate D2E/DX2 ! ! D17 D(1,4,7,14) -30.0 estimate D2E/DX2 ! ! D18 D(5,4,7,8) -90.0 estimate D2E/DX2 ! ! D19 D(5,4,7,14) 90.0 estimate D2E/DX2 ! ! D20 D(6,4,7,8) 30.0 estimate D2E/DX2 ! ! D21 D(6,4,7,14) -150.0 estimate D2E/DX2 ! ! D22 D(4,7,14,15) 0.0 estimate D2E/DX2 ! ! D23 D(4,7,14,16) -179.9999 estimate D2E/DX2 ! ! D24 D(8,7,14,15) -180.0 estimate D2E/DX2 ! ! D25 D(8,7,14,16) 0.0001 estimate D2E/DX2 ! ! D26 D(1,9,11,12) -0.0002 estimate D2E/DX2 ! ! D27 D(1,9,11,13) 179.9999 estimate D2E/DX2 ! ! D28 D(10,9,11,12) 179.9998 estimate D2E/DX2 ! ! D29 D(10,9,11,13) -0.0001 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 78 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.503062 -1.174774 -0.083318 2 1 0 -1.210798 -2.166146 -0.360198 3 1 0 -1.056235 -0.920148 0.854984 4 6 0 -1.033472 -0.181025 -1.161997 5 1 0 -1.325736 0.810348 -0.885118 6 1 0 -1.480300 -0.435650 -2.100299 7 6 0 0.499859 -0.247640 -1.288722 8 1 0 0.968609 -0.039646 -2.227823 9 6 0 -3.036393 -1.108158 0.043406 10 1 0 -3.487107 -0.424225 0.731878 11 6 0 -3.814876 -1.915766 -0.717055 12 1 0 -3.364163 -2.599696 -1.405528 13 1 0 -4.880243 -1.869482 -0.629005 14 6 0 1.255499 -0.569696 -0.210828 15 1 0 0.786749 -0.777691 0.728274 16 1 0 2.320865 -0.615979 -0.298876 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.070000 0.000000 3 H 1.070000 1.747303 0.000000 4 C 1.540000 2.148263 2.148263 0.000000 5 H 2.148263 3.024610 2.468846 1.070000 0.000000 6 H 2.148263 2.468846 3.024610 1.070000 1.747303 7 C 2.514809 2.732978 2.732978 1.540000 2.148263 8 H 3.463607 3.572092 3.791962 2.272510 2.790944 9 C 1.540000 2.148263 2.148263 2.514809 2.732978 10 H 2.272510 3.067328 2.483995 3.109057 2.968226 11 C 2.509019 2.640315 3.327561 3.308098 3.695370 12 H 2.691159 2.432625 3.641062 3.367700 4.006796 13 H 3.490808 3.691218 4.210284 4.234692 4.458878 14 C 2.827019 2.941697 2.569607 2.509019 3.003658 15 H 2.461624 2.665102 1.852819 2.691159 3.096368 16 H 3.870547 3.857385 3.581719 3.490808 3.959266 6 7 8 9 10 6 H 0.000000 7 C 2.148263 0.000000 8 H 2.483995 1.070000 0.000000 9 C 2.732978 3.875582 4.726546 0.000000 10 H 3.471114 4.473243 5.362941 1.070000 0.000000 11 C 3.091012 4.661157 5.355742 1.355200 2.105120 12 H 2.952075 4.525094 5.099308 2.105120 3.052261 13 H 3.972429 5.657834 6.333528 2.105120 2.425200 14 C 3.327561 1.355200 2.105120 4.333003 4.837578 15 H 3.641061 2.105120 3.052261 3.898034 4.288449 16 H 4.210285 2.105120 2.425200 5.390697 5.901844 11 12 13 14 15 11 C 0.000000 12 H 1.070000 0.000000 13 H 1.070000 1.853294 0.000000 14 C 5.270377 5.185507 6.285828 0.000000 15 H 4.955718 5.010278 5.928659 1.070000 0.000000 16 H 6.285829 6.122039 7.316844 1.070000 1.853294 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.331783 -0.514340 -0.057321 2 1 0 -0.292346 -0.608328 -1.122455 3 1 0 0.105453 -1.380592 0.393603 4 6 0 0.449372 0.739895 0.376605 5 1 0 0.409935 0.833883 1.441740 6 1 0 0.012136 1.606147 -0.074318 7 6 0 1.916580 0.612101 -0.073473 8 1 0 2.482249 1.489261 -0.309078 9 6 0 -1.798991 -0.386547 0.392758 10 1 0 -2.097737 -0.751706 1.353127 11 6 0 -2.711758 0.188401 -0.427522 12 1 0 -2.413011 0.553562 -1.387890 13 1 0 -3.731182 0.277191 -0.114805 14 6 0 2.491279 -0.611316 -0.171138 15 1 0 1.925609 -1.488475 0.064467 16 1 0 3.510703 -0.700107 -0.483852 --------------------------------------------------------------------- Rotational constants (GHZ): 10.9145019 1.6292318 1.5368505 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 216.4475183914 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. Initial guess 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 of the initial guess is 1-A. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.677572062 A.U. after 12 cycles Convg = 0.3637D-08 -V/T = 2.0023 ********************************************************************** 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 -- -11.17731 -11.17695 -11.16560 -11.16467 -11.15996 Alpha occ. eigenvalues -- -11.15856 -1.09754 -1.03954 -0.96214 -0.87332 Alpha occ. eigenvalues -- -0.76390 -0.74255 -0.66951 -0.62702 -0.60986 Alpha occ. eigenvalues -- -0.57959 -0.55653 -0.51194 -0.50773 -0.48731 Alpha occ. eigenvalues -- -0.46256 -0.35772 -0.34693 Alpha virt. eigenvalues -- 0.17646 0.18419 0.27700 0.29080 0.30616 Alpha virt. eigenvalues -- 0.32069 0.33674 0.36034 0.37174 0.38117 Alpha virt. eigenvalues -- 0.38887 0.41857 0.44573 0.50496 0.52669 Alpha virt. eigenvalues -- 0.56298 0.58797 0.86988 0.91125 0.93564 Alpha virt. eigenvalues -- 0.96318 0.97942 0.99348 1.01889 1.05408 Alpha virt. eigenvalues -- 1.08441 1.09154 1.10186 1.10463 1.14356 Alpha virt. eigenvalues -- 1.15712 1.19768 1.30903 1.33074 1.34527 Alpha virt. eigenvalues -- 1.35032 1.38619 1.39613 1.40358 1.42950 Alpha virt. eigenvalues -- 1.46203 1.51773 1.62620 1.65278 1.67635 Alpha virt. eigenvalues -- 1.78355 1.80043 2.01160 2.08485 2.24258 Alpha virt. eigenvalues -- 2.57212 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.460232 0.392963 0.386890 0.242487 -0.045686 -0.041988 2 H 0.392963 0.474074 -0.023033 -0.045492 0.003034 -0.001530 3 H 0.386890 -0.023033 0.503328 -0.046079 -0.001616 0.003212 4 C 0.242487 -0.045492 -0.046079 5.457235 0.384491 0.385636 5 H -0.045686 0.003034 -0.001616 0.384491 0.491105 -0.023206 6 H -0.041988 -0.001530 0.003212 0.385636 -0.023206 0.493571 7 C -0.076745 0.000325 -0.001946 0.264232 -0.043709 -0.044230 8 H 0.002019 0.000013 -0.000011 -0.030449 0.000634 -0.001697 9 C 0.279726 -0.041686 -0.044239 -0.090894 0.001057 -0.002058 10 H -0.031009 0.001544 -0.001101 0.001093 0.000360 0.000085 11 C -0.090747 -0.000356 0.002718 -0.000137 0.000336 0.002482 12 H -0.001880 0.001509 0.000059 0.000277 0.000005 0.000362 13 H 0.002520 0.000049 -0.000054 -0.000047 -0.000002 -0.000015 14 C -0.015806 0.002064 -0.003201 -0.083840 -0.000557 0.002749 15 H -0.001482 -0.000030 0.001804 -0.002047 0.000199 0.000041 16 H 0.000220 -0.000047 0.000037 0.002467 -0.000065 -0.000039 7 8 9 10 11 12 1 C -0.076745 0.002019 0.279726 -0.031009 -0.090747 -0.001880 2 H 0.000325 0.000013 -0.041686 0.001544 -0.000356 0.001509 3 H -0.001946 -0.000011 -0.044239 -0.001101 0.002718 0.000059 4 C 0.264232 -0.030449 -0.090894 0.001093 -0.000137 0.000277 5 H -0.043709 0.000634 0.001057 0.000360 0.000336 0.000005 6 H -0.044230 -0.001697 -0.002058 0.000085 0.002482 0.000362 7 C 5.297044 0.402133 0.005438 -0.000045 -0.000032 -0.000013 8 H 0.402133 0.442379 -0.000032 0.000000 -0.000001 0.000000 9 C 0.005438 -0.000032 5.295074 0.399420 0.528087 -0.054325 10 H -0.000045 0.000000 0.399420 0.445579 -0.039550 0.001984 11 C -0.000032 -0.000001 0.528087 -0.039550 5.223427 0.400308 12 H -0.000013 0.000000 -0.054325 0.001984 0.400308 0.463315 13 H 0.000001 0.000000 -0.050374 -0.001330 0.394108 -0.018935 14 C 0.530332 -0.039981 0.000146 0.000004 -0.000007 0.000000 15 H -0.053896 0.001870 0.000110 -0.000002 -0.000003 0.000000 16 H -0.048899 -0.001480 -0.000001 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002520 -0.015806 -0.001482 0.000220 2 H 0.000049 0.002064 -0.000030 -0.000047 3 H -0.000054 -0.003201 0.001804 0.000037 4 C -0.000047 -0.083840 -0.002047 0.002467 5 H -0.000002 -0.000557 0.000199 -0.000065 6 H -0.000015 0.002749 0.000041 -0.000039 7 C 0.000001 0.530332 -0.053896 -0.048899 8 H 0.000000 -0.039981 0.001870 -0.001480 9 C -0.050374 0.000146 0.000110 -0.000001 10 H -0.001330 0.000004 -0.000002 0.000000 11 C 0.394108 -0.000007 -0.000003 0.000000 12 H -0.018935 0.000000 0.000000 0.000000 13 H 0.463299 0.000000 0.000000 0.000000 14 C 0.000000 5.245528 0.399843 0.394823 15 H 0.000000 0.399843 0.461490 -0.018726 16 H 0.000000 0.394823 -0.018726 0.459475 Mulliken atomic charges: 1 1 C -0.461714 2 H 0.236598 3 H 0.223230 4 C -0.438934 5 H 0.233619 6 H 0.226625 7 C -0.229990 8 H 0.224602 9 C -0.225447 10 H 0.222966 11 C -0.420633 12 H 0.207333 13 H 0.210779 14 C -0.432096 15 H 0.210828 16 H 0.212234 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.001886 4 C 0.021310 7 C -0.005388 9 C -0.002481 11 C -0.002521 14 C -0.009034 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 815.1529 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0329 Y= 0.1423 Z= 0.1594 Tot= 0.2161 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.9996 YY= -38.7266 ZZ= -39.3393 XY= -0.1686 XZ= -1.2325 YZ= -1.5766 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.0222 YY= 0.2952 ZZ= -0.3175 XY= -0.1686 XZ= -1.2325 YZ= -1.5766 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.6747 YYY= 0.7159 ZZZ= 1.2675 XYY= 6.2993 XXY= 3.2021 XXZ= -2.2090 XZZ= -5.3814 YZZ= 0.2044 YYZ= 0.2088 XYZ= 2.3646 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -849.8013 YYYY= -140.2762 ZZZZ= -84.0760 XXXY= -8.9083 XXXZ= -24.7634 YYYX= 1.1526 YYYZ= -4.0668 ZZZX= 0.7235 ZZZY= -2.3961 XXYY= -177.2685 XXZZ= -171.4402 YYZZ= -38.8773 XXYZ= -7.6980 YYXZ= -1.7616 ZZXY= 0.7188 N-N= 2.164475183914D+02 E-N=-9.709979568574D+02 KE= 2.311452242560D+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 -0.033325757 0.014075797 -0.001447312 2 1 0.003271340 -0.007505243 -0.000905147 3 1 -0.000298471 -0.000543726 0.006892647 4 6 0.027268844 -0.010876600 0.001511854 5 1 -0.004567795 0.010629776 -0.000427392 6 1 -0.006062259 -0.000478522 -0.007188571 7 6 0.013119234 -0.010459658 0.048326045 8 1 -0.001243229 0.001722471 -0.003227214 9 6 -0.011233193 -0.040978454 -0.032297173 10 1 0.001698914 0.003619508 0.001925716 11 6 0.024931075 0.035336286 0.033399201 12 1 -0.003159438 -0.003780658 -0.002038325 13 1 -0.002543591 -0.003083015 -0.004303491 14 6 -0.020255911 0.013640162 -0.045945614 15 1 0.010132083 -0.000459929 0.001225285 16 1 0.002268152 -0.000858194 0.004499489 ------------------------------------------------------------------- Cartesian Forces: Max 0.048326045 RMS 0.017017157 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.043196203 RMS 0.011084524 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. Eigenvalues --- 0.00237 0.00237 0.00237 0.01215 0.01215 Eigenvalues --- 0.02681 0.02681 0.02681 0.02681 0.04356 Eigenvalues --- 0.04356 0.05410 0.05410 0.08669 0.08669 Eigenvalues --- 0.12376 0.12376 0.16000 0.16000 0.16000 Eigenvalues --- 0.16000 0.16000 0.16000 0.21983 0.21983 Eigenvalues --- 0.22000 0.22000 0.28519 0.28519 0.28519 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.53930 0.539301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-2.73693322D-02 EMin= 2.36824086D-03 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.849 Iteration 1 RMS(Cart)= 0.16688299 RMS(Int)= 0.00818292 Iteration 2 RMS(Cart)= 0.01131723 RMS(Int)= 0.00049415 Iteration 3 RMS(Cart)= 0.00006250 RMS(Int)= 0.00049262 Iteration 4 RMS(Cart)= 0.00000003 RMS(Int)= 0.00049262 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02201 0.00808 0.00000 0.01717 0.01717 2.03918 R2 2.02201 0.00579 0.00000 0.01230 0.01230 2.03431 R3 2.91018 0.00900 0.00000 0.02446 0.02446 2.93464 R4 2.91018 -0.01031 0.00000 -0.02801 -0.02801 2.88217 R5 2.02201 0.01099 0.00000 0.02334 0.02334 2.04535 R6 2.02201 0.00895 0.00000 0.01901 0.01901 2.04102 R7 2.91018 0.00345 0.00000 0.00936 0.00936 2.91954 R8 2.02201 0.00262 0.00000 0.00557 0.00557 2.02758 R9 2.56096 -0.03930 0.00000 -0.05889 -0.05889 2.50207 R10 2.02201 0.00284 0.00000 0.00603 0.00603 2.02803 R11 2.56096 -0.04320 0.00000 -0.06473 -0.06473 2.49623 R12 2.02201 0.00240 0.00000 0.00509 0.00509 2.02710 R13 2.02201 0.00205 0.00000 0.00435 0.00435 2.02635 R14 2.02201 -0.00327 0.00000 -0.00696 -0.00696 2.01505 R15 2.02201 0.00193 0.00000 0.00409 0.00409 2.02610 A1 1.91063 -0.00033 0.00000 -0.00809 -0.00819 1.90244 A2 1.91063 -0.00073 0.00000 0.00092 0.00094 1.91157 A3 1.91063 -0.00113 0.00000 -0.00469 -0.00477 1.90586 A4 1.91063 0.00128 0.00000 0.01193 0.01200 1.92263 A5 1.91063 -0.00297 0.00000 -0.01543 -0.01557 1.89506 A6 1.91063 0.00388 0.00000 0.01535 0.01534 1.92597 A7 1.91063 -0.00711 0.00000 -0.00947 -0.01164 1.89899 A8 1.91063 -0.01089 0.00000 -0.04325 -0.04297 1.86766 A9 1.91063 0.03448 0.00000 0.13012 0.12934 2.03997 A10 1.91063 0.00276 0.00000 -0.02894 -0.03041 1.88022 A11 1.91063 -0.00925 0.00000 -0.01490 -0.01727 1.89337 A12 1.91063 -0.00999 0.00000 -0.03356 -0.03279 1.87785 A13 2.09440 -0.02140 0.00000 -0.07649 -0.07657 2.01783 A14 2.09440 0.03730 0.00000 0.12804 0.12796 2.22235 A15 2.09440 -0.01590 0.00000 -0.05154 -0.05162 2.04277 A16 2.09440 -0.00965 0.00000 -0.03671 -0.03675 2.05764 A17 2.09440 0.01277 0.00000 0.04385 0.04381 2.13821 A18 2.09440 -0.00312 0.00000 -0.00714 -0.00718 2.08722 A19 2.09440 0.00260 0.00000 0.01176 0.01176 2.10616 A20 2.09440 0.00418 0.00000 0.01894 0.01893 2.11333 A21 2.09440 -0.00677 0.00000 -0.03070 -0.03070 2.06369 A22 2.09440 0.00985 0.00000 0.04464 0.04462 2.13901 A23 2.09440 -0.00016 0.00000 -0.00071 -0.00073 2.09367 A24 2.09440 -0.00969 0.00000 -0.04393 -0.04395 2.05044 D1 3.14159 -0.00339 0.00000 -0.01719 -0.01733 3.12426 D2 1.04720 0.00425 0.00000 0.05053 0.05004 1.09724 D3 -1.04720 0.00204 0.00000 0.03844 0.03911 -1.00808 D4 -1.04720 -0.00345 0.00000 -0.01923 -0.01942 -1.06662 D5 3.14159 0.00419 0.00000 0.04850 0.04795 -3.09364 D6 1.04720 0.00197 0.00000 0.03641 0.03702 1.08422 D7 1.04720 -0.00393 0.00000 -0.02142 -0.02154 1.02566 D8 -1.04720 0.00371 0.00000 0.04631 0.04583 -1.00136 D9 3.14159 0.00150 0.00000 0.03422 0.03490 -3.10669 D10 2.61799 -0.00023 0.00000 0.01600 0.01601 2.63400 D11 -0.52360 -0.00099 0.00000 -0.00034 -0.00023 -0.52383 D12 0.52360 0.00268 0.00000 0.03823 0.03808 0.56168 D13 -2.61799 0.00192 0.00000 0.02189 0.02184 -2.59615 D14 -1.57080 0.00056 0.00000 0.02366 0.02365 -1.54715 D15 1.57080 -0.00020 0.00000 0.00732 0.00742 1.57821 D16 2.61799 -0.00162 0.00000 -0.01950 -0.01989 2.59810 D17 -0.52360 -0.00274 0.00000 -0.04351 -0.04378 -0.56738 D18 -1.57080 0.00512 0.00000 0.03946 0.03944 -1.53135 D19 1.57080 0.00400 0.00000 0.01544 0.01555 1.58634 D20 0.52360 -0.00328 0.00000 -0.02566 -0.02543 0.49817 D21 -2.61799 -0.00440 0.00000 -0.04967 -0.04932 -2.66732 D22 0.00000 0.00013 0.00000 0.00532 0.00541 0.00541 D23 -3.14159 0.00092 0.00000 0.01770 0.01779 -3.12380 D24 -3.14159 -0.00099 0.00000 -0.01869 -0.01878 3.12282 D25 0.00000 -0.00020 0.00000 -0.00631 -0.00640 -0.00640 D26 0.00000 0.00134 0.00000 0.02327 0.02334 0.02334 D27 3.14159 0.00124 0.00000 0.02172 0.02180 -3.11980 D28 3.14159 0.00058 0.00000 0.00692 0.00685 -3.13475 D29 0.00000 0.00048 0.00000 0.00538 0.00530 0.00530 Item Value Threshold Converged? Maximum Force 0.043196 0.000450 NO RMS Force 0.011085 0.000300 NO Maximum Displacement 0.736740 0.001800 NO RMS Displacement 0.167133 0.001200 NO Predicted change in Energy=-1.461416D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.602707 -1.225948 -0.009816 2 1 0 -1.311585 -2.237077 -0.249175 3 1 0 -1.242214 -0.981111 0.974549 4 6 0 -1.001115 -0.250708 -1.057971 5 1 0 -1.314470 0.756921 -0.817185 6 1 0 -1.431823 -0.509470 -2.014039 7 6 0 0.535289 -0.260268 -1.220013 8 1 0 0.899454 -0.031211 -2.202935 9 6 0 -3.124828 -1.129436 -0.007826 10 1 0 -3.580917 -0.401384 0.635338 11 6 0 -3.885422 -1.889912 -0.774684 12 1 0 -3.448353 -2.627409 -1.419466 13 1 0 -4.952961 -1.789118 -0.769482 14 6 0 1.440178 -0.493117 -0.281914 15 1 0 1.176615 -0.712329 0.727797 16 1 0 2.484053 -0.453797 -0.523402 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.079086 0.000000 3 H 1.076510 1.754926 0.000000 4 C 1.552944 2.167073 2.173189 0.000000 5 H 2.160254 3.047404 2.497255 1.082352 0.000000 6 H 2.135287 2.472615 3.031509 1.080062 1.746418 7 C 2.639724 2.874238 2.914658 1.544955 2.149082 8 H 3.535248 3.683981 3.947841 2.229637 2.728170 9 C 1.525179 2.138450 2.128684 2.526881 2.736933 10 H 2.238179 3.049918 2.433245 3.089560 2.930576 11 C 2.497330 2.649777 3.297315 3.329635 3.690166 12 H 2.712493 2.467330 3.648103 3.430505 4.045972 13 H 3.481157 3.705537 4.179015 4.250532 4.441082 14 C 3.141692 3.258017 3.002010 2.573118 3.072002 15 H 2.921045 3.077413 2.446193 2.853869 3.278897 16 H 4.190656 4.202637 4.050553 3.531771 3.997614 6 7 8 9 10 6 H 0.000000 7 C 2.135910 0.000000 8 H 2.387314 1.072949 0.000000 9 C 2.697316 3.952380 4.713751 0.000000 10 H 3.413134 4.517233 5.316629 1.073190 0.000000 11 C 3.075998 4.732519 5.328199 1.320946 2.072824 12 H 2.984220 4.638161 5.124206 2.083583 3.032322 13 H 3.947763 5.715002 6.276606 2.087432 2.404544 14 C 3.353940 1.324036 2.048429 4.617284 5.105014 15 H 3.789824 2.099910 3.021577 4.383780 4.768579 16 H 4.190368 2.078557 2.347417 5.672905 6.174892 11 12 13 14 15 11 C 0.000000 12 H 1.072695 0.000000 13 H 1.072299 1.840939 0.000000 14 C 5.527737 5.454078 6.541374 0.000000 15 H 5.410024 5.446889 6.401017 1.066319 0.000000 16 H 6.534201 6.381298 7.559948 1.072165 1.828041 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 -0.434400 -0.579215 -0.084811 2 1 0 -0.399396 -0.658578 -1.160406 3 1 0 -0.073285 -1.497145 0.346320 4 6 0 0.448103 0.612353 0.376697 5 1 0 0.390666 0.692101 1.454578 6 1 0 0.014215 1.507995 -0.042946 7 6 0 1.937297 0.578602 -0.033241 8 1 0 2.396786 1.535288 -0.190849 9 6 0 -1.879563 -0.370839 0.355932 10 1 0 -2.166408 -0.733624 1.324355 11 6 0 -2.769560 0.248632 -0.398428 12 1 0 -2.503410 0.612718 -1.371711 13 1 0 -3.774865 0.400071 -0.057467 14 6 0 2.704440 -0.489896 -0.184486 15 1 0 2.343254 -1.481694 -0.033099 16 1 0 3.734537 -0.374951 -0.458757 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9620027 1.5033385 1.4351053 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 214.0386062587 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.686675358 A.U. after 13 cycles Convg = 0.1621D-08 -V/T = 2.0020 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.005118146 0.005781969 -0.001505045 2 1 0.002808304 -0.001965632 -0.000041974 3 1 0.004635329 -0.000434700 0.004287963 4 6 0.012748633 -0.003229094 -0.001444852 5 1 -0.001378373 0.002931604 -0.001109425 6 1 -0.001910352 0.001775643 -0.002517175 7 6 -0.003760613 -0.003762931 0.012934157 8 1 -0.003315738 0.000991011 -0.003735315 9 6 0.002367092 -0.007571437 -0.007459089 10 1 0.001604980 0.002560450 0.000828457 11 6 0.003781932 0.006920844 0.007225129 12 1 -0.002509822 -0.002055118 -0.001642210 13 1 -0.000767471 -0.002178259 -0.002142648 14 6 -0.010611452 0.002983705 -0.011293417 15 1 -0.000046914 -0.002178823 0.005164927 16 1 0.001472613 -0.000569231 0.002450516 ------------------------------------------------------------------- Cartesian Forces: Max 0.012934157 RMS 0.004765411 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.016735456 RMS 0.003763341 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= -9.10D-03 DEPred=-1.46D-02 R= 6.23D-01 SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 8.9975D-01 Trust test= 6.23D-01 RLast= 3.00D-01 DXMaxT set to 5.05D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00236 0.00237 0.00242 0.01233 0.01239 Eigenvalues --- 0.02679 0.02681 0.02682 0.02689 0.03615 Eigenvalues --- 0.04241 0.05309 0.05414 0.08904 0.09840 Eigenvalues --- 0.12498 0.13197 0.15098 0.15998 0.15999 Eigenvalues --- 0.16000 0.16000 0.16104 0.21155 0.21982 Eigenvalues --- 0.22024 0.26057 0.28268 0.28519 0.35374 Eigenvalues --- 0.36434 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37230 0.39386 Eigenvalues --- 0.52222 0.547291000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-3.82562378D-03 EMin= 2.36131640D-03 Quartic linear search produced a step of -0.10446. Iteration 1 RMS(Cart)= 0.09139795 RMS(Int)= 0.00323900 Iteration 2 RMS(Cart)= 0.00454559 RMS(Int)= 0.00008249 Iteration 3 RMS(Cart)= 0.00000946 RMS(Int)= 0.00008217 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00008217 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03918 0.00261 -0.00179 0.01118 0.00938 2.04856 R2 2.03431 0.00537 -0.00129 0.01635 0.01506 2.04937 R3 2.93464 -0.00360 -0.00256 -0.00422 -0.00677 2.92787 R4 2.88217 -0.00462 0.00293 -0.02224 -0.01931 2.86286 R5 2.04535 0.00288 -0.00244 0.01361 0.01117 2.05652 R6 2.04102 0.00256 -0.00199 0.01161 0.00962 2.05064 R7 2.91954 -0.01674 -0.00098 -0.04915 -0.05013 2.86941 R8 2.02758 0.00251 -0.00058 0.00758 0.00700 2.03458 R9 2.50207 -0.00893 0.00615 -0.03212 -0.02596 2.47610 R10 2.02803 0.00155 -0.00063 0.00544 0.00481 2.03284 R11 2.49623 -0.00383 0.00676 -0.02546 -0.01870 2.47753 R12 2.02710 0.00138 -0.00053 0.00475 0.00422 2.03132 R13 2.02635 0.00055 -0.00045 0.00256 0.00211 2.02846 R14 2.01505 0.00535 0.00073 0.01071 0.01144 2.02649 R15 2.02610 0.00086 -0.00043 0.00323 0.00280 2.02890 A1 1.90244 -0.00118 0.00086 -0.01783 -0.01714 1.88530 A2 1.91157 0.00001 -0.00010 -0.00322 -0.00340 1.90818 A3 1.90586 0.00142 0.00050 0.01363 0.01412 1.91998 A4 1.92263 -0.00101 -0.00125 -0.00887 -0.01019 1.91244 A5 1.89506 0.00205 0.00163 0.01364 0.01529 1.91035 A6 1.92597 -0.00127 -0.00160 0.00270 0.00111 1.92708 A7 1.89899 0.00365 0.00122 0.00075 0.00189 1.90088 A8 1.86766 0.00480 0.00449 0.01943 0.02406 1.89172 A9 2.03997 -0.01282 -0.01351 -0.01757 -0.03104 2.00893 A10 1.88022 -0.00288 0.00318 -0.01341 -0.01011 1.87011 A11 1.89337 0.00364 0.00180 -0.00452 -0.00272 1.89065 A12 1.87785 0.00405 0.00342 0.01544 0.01903 1.89688 A13 2.01783 -0.00152 0.00800 -0.03352 -0.02559 1.99224 A14 2.22235 -0.00596 -0.01337 0.01159 -0.00185 2.22050 A15 2.04277 0.00749 0.00539 0.02235 0.02767 2.07044 A16 2.05764 -0.00519 0.00384 -0.03436 -0.03053 2.02712 A17 2.13821 0.00541 -0.00458 0.03370 0.02913 2.16733 A18 2.08722 -0.00022 0.00075 0.00056 0.00131 2.08853 A19 2.10616 0.00243 -0.00123 0.01636 0.01512 2.12128 A20 2.11333 0.00193 -0.00198 0.01552 0.01353 2.12686 A21 2.06369 -0.00436 0.00321 -0.03189 -0.02869 2.03501 A22 2.13901 -0.00007 -0.00466 0.01143 0.00668 2.14569 A23 2.09367 0.00286 0.00008 0.01552 0.01550 2.10917 A24 2.05044 -0.00278 0.00459 -0.02669 -0.02219 2.02825 D1 3.12426 0.00177 0.00181 -0.01436 -0.01260 3.11166 D2 1.09724 0.00076 -0.00523 -0.00932 -0.01460 1.08264 D3 -1.00808 0.00021 -0.00409 -0.03281 -0.03692 -1.04501 D4 -1.06662 -0.00030 0.00203 -0.04386 -0.04178 -1.10840 D5 -3.09364 -0.00131 -0.00501 -0.03881 -0.04378 -3.13742 D6 1.08422 -0.00186 -0.00387 -0.06230 -0.06611 1.01812 D7 1.02566 0.00080 0.00225 -0.03087 -0.02863 0.99703 D8 -1.00136 -0.00021 -0.00479 -0.02582 -0.03063 -1.03199 D9 -3.10669 -0.00076 -0.00365 -0.04931 -0.05295 3.12355 D10 2.63400 0.00091 -0.00167 0.08090 0.07921 2.71321 D11 -0.52383 0.00075 0.00002 0.07361 0.07364 -0.45018 D12 0.56168 0.00032 -0.00398 0.08662 0.08263 0.64431 D13 -2.59615 0.00016 -0.00228 0.07934 0.07707 -2.51909 D14 -1.54715 0.00104 -0.00247 0.08725 0.08477 -1.46237 D15 1.57821 0.00088 -0.00077 0.07997 0.07921 1.65742 D16 2.59810 0.00121 0.00208 0.10073 0.10287 2.70097 D17 -0.56738 0.00157 0.00457 0.12286 0.12722 -0.44016 D18 -1.53135 -0.00031 -0.00412 0.08508 0.08118 -1.45017 D19 1.58634 0.00005 -0.00162 0.10722 0.10553 1.69188 D20 0.49817 0.00033 0.00266 0.07515 0.07794 0.57611 D21 -2.66732 0.00070 0.00515 0.09729 0.10229 -2.56502 D22 0.00541 0.00073 -0.00057 0.01390 0.01313 0.01854 D23 -3.12380 -0.00012 -0.00186 -0.01031 -0.01236 -3.13616 D24 3.12282 0.00099 0.00196 0.03564 0.03780 -3.12257 D25 -0.00640 0.00014 0.00067 0.01144 0.01231 0.00591 D26 0.02334 0.00040 -0.00244 0.01348 0.01105 0.03440 D27 -3.11980 0.00015 -0.00228 0.00596 0.00370 -3.11609 D28 -3.13475 0.00019 -0.00072 0.00576 0.00503 -3.12972 D29 0.00530 -0.00006 -0.00055 -0.00175 -0.00232 0.00298 Item Value Threshold Converged? Maximum Force 0.016735 0.000450 NO RMS Force 0.003763 0.000300 NO Maximum Displacement 0.313106 0.001800 NO RMS Displacement 0.090764 0.001200 NO Predicted change in Energy=-2.224251D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.576519 -1.208560 -0.056842 2 1 0 -1.266202 -2.219014 -0.297370 3 1 0 -1.187746 -0.963046 0.925336 4 6 0 -0.992593 -0.229289 -1.105925 5 1 0 -1.333061 0.778392 -0.875750 6 1 0 -1.396686 -0.489127 -2.078935 7 6 0 0.522971 -0.211913 -1.197521 8 1 0 0.902820 0.106393 -2.153332 9 6 0 -3.088854 -1.121645 -0.037085 10 1 0 -3.510622 -0.334407 0.562556 11 6 0 -3.881269 -1.918331 -0.712533 12 1 0 -3.492920 -2.721218 -1.312557 13 1 0 -4.948815 -1.808675 -0.689243 14 6 0 1.377597 -0.535978 -0.258652 15 1 0 1.075731 -0.878017 0.711847 16 1 0 2.435363 -0.480939 -0.434220 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084051 0.000000 3 H 1.084480 1.754600 0.000000 4 C 1.549360 2.165093 2.168526 0.000000 5 H 2.162836 3.053430 2.509509 1.088264 0.000000 6 H 2.153784 2.486667 3.048590 1.085152 1.748801 7 C 2.588882 2.835466 2.827945 1.518428 2.128166 8 H 3.503069 3.681951 3.871997 2.191422 2.661383 9 C 1.514960 2.143369 2.136732 2.516551 2.719615 10 H 2.211007 3.054282 2.433629 3.022474 2.837044 11 C 2.499115 2.664835 3.293972 3.369283 3.713801 12 H 2.745459 2.498217 3.662398 3.536106 4.135585 13 H 3.483166 3.726068 4.179425 4.280161 4.449874 14 C 3.036428 3.134291 2.857481 2.535691 3.075067 15 H 2.781110 2.881222 2.275112 2.828976 3.326625 16 H 4.094758 4.091603 3.899709 3.502198 3.997734 6 7 8 9 10 6 H 0.000000 7 C 2.130450 0.000000 8 H 2.376532 1.076651 0.000000 9 C 2.726291 3.901218 4.681884 0.000000 10 H 3.386759 4.402584 5.200848 1.075733 0.000000 11 C 3.175347 4.748094 5.391003 1.311053 2.066893 12 H 3.156543 4.736795 5.293847 2.085361 3.035330 13 H 4.036096 5.722625 6.328717 2.087289 2.410159 14 C 3.318474 1.310297 2.056177 4.510131 4.960816 15 H 3.748672 2.096408 3.034503 4.238399 4.620870 16 H 4.170102 2.076595 2.376761 5.575410 6.030735 11 12 13 14 15 11 C 0.000000 12 H 1.074928 0.000000 13 H 1.073416 1.827808 0.000000 14 C 5.456425 5.441316 6.467507 0.000000 15 H 5.261460 5.326178 6.254945 1.072372 0.000000 16 H 6.484087 6.398036 7.506930 1.073649 1.822014 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 -0.405762 -0.540595 -0.010542 2 1 0 -0.359535 -0.774467 -1.068056 3 1 0 -0.017871 -1.391581 0.538511 4 6 0 0.468605 0.705535 0.277830 5 1 0 0.393139 0.952402 1.335035 6 1 0 0.061714 1.544941 -0.276598 7 6 0 1.938201 0.556730 -0.073978 8 1 0 2.437543 1.487466 -0.282703 9 6 0 -1.841124 -0.285846 0.401697 10 1 0 -2.072045 -0.447854 1.439787 11 6 0 -2.778615 0.131975 -0.414021 12 1 0 -2.583983 0.293355 -1.458791 13 1 0 -3.779631 0.322593 -0.076600 14 6 0 2.627660 -0.555254 -0.144806 15 1 0 2.196460 -1.520987 0.032416 16 1 0 3.670425 -0.541134 -0.400079 --------------------------------------------------------------------- Rotational constants (GHZ): 11.9652978 1.5357319 1.4637285 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4598779076 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.688996434 A.U. after 13 cycles Convg = 0.2444D-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 -0.001031842 0.000922367 -0.000510523 2 1 0.000702733 0.000653798 -0.000306384 3 1 -0.000163097 -0.000513483 -0.000355983 4 6 0.002033952 0.000166150 0.001989036 5 1 -0.001017939 -0.000416727 -0.001448686 6 1 -0.000595707 0.000443780 0.001133792 7 6 -0.006309570 0.000534613 -0.007444380 8 1 0.000267321 0.001599664 0.000428725 9 6 0.005244675 0.003405417 0.004038233 10 1 0.000341032 0.001280090 -0.000593221 11 6 -0.003779682 -0.004474613 -0.002513084 12 1 -0.000734493 -0.000270260 -0.000310493 13 1 0.000011864 -0.000352806 -0.000492412 14 6 0.004758490 -0.003164799 0.004738963 15 1 0.000164750 0.000172607 0.000632198 16 1 0.000107510 0.000014202 0.001014217 ------------------------------------------------------------------- Cartesian Forces: Max 0.007444380 RMS 0.002376253 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.008593094 RMS 0.001553029 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 -- RFO/linear search Update second derivatives using D2CorX and points 1 2 3 DE= -2.32D-03 DEPred=-2.22D-03 R= 1.04D+00 SS= 1.41D+00 RLast= 3.58D-01 DXNew= 8.4853D-01 1.0740D+00 Trust test= 1.04D+00 RLast= 3.58D-01 DXMaxT set to 8.49D-01 Use linear search instead of GDIIS. Eigenvalues --- 0.00204 0.00239 0.00244 0.01254 0.01280 Eigenvalues --- 0.02678 0.02682 0.02686 0.02720 0.03767 Eigenvalues --- 0.04188 0.05303 0.05425 0.08840 0.09632 Eigenvalues --- 0.12529 0.13029 0.14908 0.15998 0.16000 Eigenvalues --- 0.16000 0.16081 0.16214 0.21361 0.21978 Eigenvalues --- 0.22165 0.26463 0.28067 0.28638 0.32841 Eigenvalues --- 0.36950 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37230 0.37373 0.37906 Eigenvalues --- 0.54175 0.667221000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-1.58106873D-03 EMin= 2.03787214D-03 Quartic linear search produced a step of 0.14522. Iteration 1 RMS(Cart)= 0.13706227 RMS(Int)= 0.00845533 Iteration 2 RMS(Cart)= 0.01117094 RMS(Int)= 0.00006250 Iteration 3 RMS(Cart)= 0.00005857 RMS(Int)= 0.00004047 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00004047 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.04856 -0.00034 0.00136 0.00048 0.00184 2.05040 R2 2.04937 -0.00050 0.00219 -0.00007 0.00212 2.05149 R3 2.92787 -0.00134 -0.00098 -0.00341 -0.00440 2.92347 R4 2.86286 -0.00110 -0.00280 -0.00636 -0.00917 2.85369 R5 2.05652 -0.00037 0.00162 0.00084 0.00246 2.05898 R6 2.05064 -0.00090 0.00140 -0.00093 0.00047 2.05111 R7 2.86941 -0.00098 -0.00728 -0.00455 -0.01183 2.85759 R8 2.03458 0.00019 0.00102 0.00110 0.00211 2.03669 R9 2.47610 0.00859 -0.00377 0.01162 0.00785 2.48395 R10 2.03284 0.00047 0.00070 0.00183 0.00253 2.03537 R11 2.47753 0.00753 -0.00271 0.00950 0.00679 2.48432 R12 2.03132 0.00011 0.00061 0.00076 0.00138 2.03270 R13 2.02846 -0.00006 0.00031 0.00019 0.00049 2.02896 R14 2.02649 0.00047 0.00166 0.00123 0.00289 2.02938 R15 2.02890 -0.00006 0.00041 0.00019 0.00060 2.02950 A1 1.88530 0.00000 -0.00249 -0.00372 -0.00625 1.87905 A2 1.90818 -0.00038 -0.00049 -0.00117 -0.00172 1.90645 A3 1.91998 0.00033 0.00205 0.00682 0.00886 1.92884 A4 1.91244 -0.00038 -0.00148 -0.00444 -0.00594 1.90650 A5 1.91035 -0.00018 0.00222 -0.00234 -0.00010 1.91025 A6 1.92708 0.00060 0.00016 0.00462 0.00477 1.93186 A7 1.90088 0.00028 0.00027 0.00070 0.00093 1.90181 A8 1.89172 0.00042 0.00349 -0.00295 0.00057 1.89229 A9 2.00893 -0.00195 -0.00451 0.00065 -0.00386 2.00507 A10 1.87011 -0.00090 -0.00147 -0.01427 -0.01576 1.85435 A11 1.89065 0.00127 -0.00039 0.01071 0.01027 1.90092 A12 1.89688 0.00090 0.00276 0.00386 0.00666 1.90354 A13 1.99224 0.00133 -0.00372 0.00061 -0.00325 1.98899 A14 2.22050 -0.00225 -0.00027 -0.00202 -0.00243 2.21807 A15 2.07044 0.00092 0.00402 0.00142 0.00529 2.07573 A16 2.02712 -0.00083 -0.00443 -0.00826 -0.01274 2.01438 A17 2.16733 0.00057 0.00423 0.00635 0.01054 2.17787 A18 2.08853 0.00026 0.00019 0.00158 0.00173 2.09025 A19 2.12128 0.00074 0.00220 0.00594 0.00813 2.12941 A20 2.12686 0.00022 0.00197 0.00310 0.00506 2.13193 A21 2.03501 -0.00096 -0.00417 -0.00899 -0.01316 2.02184 A22 2.14569 -0.00023 0.00097 0.00188 0.00279 2.14848 A23 2.10917 0.00109 0.00225 0.00737 0.00956 2.11873 A24 2.02825 -0.00086 -0.00322 -0.00901 -0.01230 2.01596 D1 3.11166 0.00004 -0.00183 0.03488 0.03303 -3.13849 D2 1.08264 0.00072 -0.00212 0.05305 0.05090 1.13354 D3 -1.04501 0.00055 -0.00536 0.04983 0.04446 -1.00054 D4 -1.10840 -0.00042 -0.00607 0.02706 0.02101 -1.08739 D5 -3.13742 0.00026 -0.00636 0.04523 0.03888 -3.09854 D6 1.01812 0.00010 -0.00960 0.04201 0.03244 1.05056 D7 0.99703 -0.00050 -0.00416 0.02423 0.02007 1.01710 D8 -1.03199 0.00018 -0.00445 0.04240 0.03794 -0.99405 D9 3.12355 0.00001 -0.00769 0.03918 0.03150 -3.12813 D10 2.71321 0.00072 0.01150 0.16515 0.17660 2.88981 D11 -0.45018 0.00052 0.01069 0.14796 0.15866 -0.29152 D12 0.64431 0.00063 0.01200 0.16701 0.17898 0.82329 D13 -2.51909 0.00043 0.01119 0.14982 0.16104 -2.35804 D14 -1.46237 0.00084 0.01231 0.17110 0.18340 -1.27897 D15 1.65742 0.00064 0.01150 0.15391 0.16546 1.82288 D16 2.70097 0.00083 0.01494 0.16299 0.17790 2.87887 D17 -0.44016 0.00040 0.01848 0.12862 0.14709 -0.29307 D18 -1.45017 0.00083 0.01179 0.17250 0.18429 -1.26589 D19 1.69188 0.00040 0.01533 0.13813 0.15348 1.84536 D20 0.57611 0.00093 0.01132 0.16344 0.17476 0.75087 D21 -2.56502 0.00051 0.01485 0.12907 0.14395 -2.42108 D22 0.01854 -0.00010 0.00191 0.00600 0.00792 0.02646 D23 -3.13616 0.00052 -0.00180 0.02928 0.02750 -3.10867 D24 -3.12257 -0.00054 0.00549 -0.02973 -0.02425 3.13636 D25 0.00591 0.00008 0.00179 -0.00645 -0.00467 0.00124 D26 0.03440 0.00007 0.00161 0.00927 0.01092 0.04532 D27 -3.11609 0.00026 0.00054 0.01569 0.01627 -3.09983 D28 -3.12972 -0.00015 0.00073 -0.00859 -0.00790 -3.13762 D29 0.00298 0.00004 -0.00034 -0.00218 -0.00256 0.00042 Item Value Threshold Converged? Maximum Force 0.008593 0.000450 NO RMS Force 0.001553 0.000300 NO Maximum Displacement 0.495492 0.001800 NO RMS Displacement 0.136856 0.001200 NO Predicted change in Energy=-1.114729D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.582830 -1.153191 -0.076284 2 1 0 -1.238561 -2.157265 -0.301217 3 1 0 -1.224164 -0.896513 0.915686 4 6 0 -0.983585 -0.166378 -1.106050 5 1 0 -1.329391 0.840542 -0.874352 6 1 0 -1.384536 -0.407287 -2.085487 7 6 0 0.526854 -0.161462 -1.178223 8 1 0 0.921562 0.325029 -2.055218 9 6 0 -3.091652 -1.094169 -0.096302 10 1 0 -3.525740 -0.213669 0.346834 11 6 0 -3.870503 -2.001537 -0.642527 12 1 0 -3.475998 -2.895713 -1.091806 13 1 0 -4.938973 -1.898430 -0.665407 14 6 0 1.364453 -0.647386 -0.289356 15 1 0 1.044817 -1.140221 0.609649 16 1 0 2.427443 -0.567725 -0.420167 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.085025 0.000000 3 H 1.085602 1.752300 0.000000 4 C 1.547034 2.162499 2.162959 0.000000 5 H 2.162433 3.053453 2.496531 1.089566 0.000000 6 H 2.152345 2.503468 3.045013 1.085401 1.739818 7 C 2.578481 2.805185 2.826804 1.512170 2.131195 8 H 3.517569 3.728865 3.862975 2.184487 2.593644 9 C 1.510109 2.146185 2.133237 2.514823 2.730207 10 H 2.199234 3.070622 2.467210 2.928424 2.725180 11 C 2.504749 2.658545 3.263774 3.452095 3.819476 12 H 2.766179 2.485248 3.619058 3.696159 4.314487 13 H 3.487999 3.727288 4.159748 4.340422 4.535935 14 C 2.997952 3.009246 2.866205 2.532122 3.132563 15 H 2.715733 2.660428 2.302461 2.829560 3.429657 16 H 4.067347 3.997546 3.902158 3.502374 4.037734 6 7 8 9 10 6 H 0.000000 7 C 2.130016 0.000000 8 H 2.419771 1.077770 0.000000 9 C 2.709781 3.890255 4.685869 0.000000 10 H 3.246295 4.330363 5.083163 1.077071 0.000000 11 C 3.286913 4.796831 5.511124 1.314643 2.072237 12 H 3.399099 4.848341 5.535329 2.093874 3.043931 13 H 4.107816 5.758064 6.420375 2.093636 2.420801 14 C 3.292519 1.314451 2.063980 4.482607 4.950439 15 H 3.701717 2.103032 3.043627 4.196530 4.670928 16 H 4.162957 2.086130 2.395428 5.553597 6.012822 11 12 13 14 15 11 C 0.000000 12 H 1.075656 0.000000 13 H 1.073677 1.821177 0.000000 14 C 5.418784 5.397116 6.437368 0.000000 15 H 5.144918 5.139501 6.164933 1.073901 0.000000 16 H 6.462923 6.381319 7.489659 1.073966 1.816570 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 -0.401137 -0.468443 0.173158 2 1 0 -0.324459 -1.009727 -0.764078 3 1 0 -0.047153 -1.124518 0.962329 4 6 0 0.500377 0.787265 0.111630 5 1 0 0.422573 1.325647 1.055688 6 1 0 0.109177 1.453300 -0.650903 7 6 0 1.958855 0.509953 -0.175764 8 1 0 2.520947 1.381977 -0.467677 9 6 0 -1.835467 -0.082578 0.445615 10 1 0 -2.044606 0.238290 1.452285 11 6 0 -2.793997 -0.075306 -0.454082 12 1 0 -2.626213 -0.391461 -1.468444 13 1 0 -3.792832 0.243049 -0.222217 14 6 0 2.581515 -0.643163 -0.073784 15 1 0 2.088619 -1.552177 0.216063 16 1 0 3.633073 -0.730751 -0.273681 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6922552 1.5375335 1.4657373 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.4598355898 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690208857 A.U. after 13 cycles Convg = 0.4800D-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 0.001115432 -0.000807578 0.000861432 2 1 -0.000808752 0.000722200 -0.000432867 3 1 -0.000358071 -0.000072774 -0.000250389 4 6 -0.002357682 -0.001110452 0.001022102 5 1 0.000978452 -0.000607723 -0.000440995 6 1 0.000312067 -0.000715456 0.000163766 7 6 -0.000750868 0.004142181 -0.002450121 8 1 0.000578366 -0.000194538 0.000881459 9 6 0.001091163 0.002390913 -0.000015909 10 1 -0.000240173 -0.000094513 -0.000482168 11 6 -0.001375669 -0.002936982 -0.000882058 12 1 0.000504125 0.000802480 0.000165396 13 1 0.000184204 0.000478299 0.000787359 14 6 0.002059623 -0.002055242 0.002832919 15 1 -0.000517959 0.000284421 -0.000915158 16 1 -0.000414259 -0.000225236 -0.000844768 ------------------------------------------------------------------- Cartesian Forces: Max 0.004142181 RMS 0.001274676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.002181896 RMS 0.000617973 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 Update second derivatives using D2CorX and points 3 4 DE= -1.21D-03 DEPred=-1.11D-03 R= 1.09D+00 SS= 1.41D+00 RLast= 5.94D-01 DXNew= 1.4270D+00 1.7814D+00 Trust test= 1.09D+00 RLast= 5.94D-01 DXMaxT set to 1.43D+00 Use linear search instead of GDIIS. Eigenvalues --- 0.00117 0.00241 0.00259 0.01268 0.01497 Eigenvalues --- 0.02681 0.02683 0.02702 0.02883 0.03789 Eigenvalues --- 0.04172 0.05392 0.05599 0.08910 0.09739 Eigenvalues --- 0.12601 0.13053 0.15925 0.15999 0.16000 Eigenvalues --- 0.16032 0.16147 0.16399 0.21560 0.22006 Eigenvalues --- 0.22283 0.26425 0.28034 0.28582 0.33100 Eigenvalues --- 0.37116 0.37230 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37262 0.37409 0.38192 Eigenvalues --- 0.54218 0.625181000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 RFO step: Lambda=-8.88422831D-04 EMin= 1.17065474D-03 Quartic linear search produced a step of 0.53352. Iteration 1 RMS(Cart)= 0.14782028 RMS(Int)= 0.01736581 Iteration 2 RMS(Cart)= 0.02641922 RMS(Int)= 0.00037430 Iteration 3 RMS(Cart)= 0.00065992 RMS(Int)= 0.00007866 Iteration 4 RMS(Cart)= 0.00000035 RMS(Int)= 0.00007866 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.05040 -0.00084 0.00098 -0.00148 -0.00050 2.04990 R2 2.05149 -0.00036 0.00113 0.00033 0.00147 2.05295 R3 2.92347 -0.00052 -0.00235 -0.00111 -0.00346 2.92001 R4 2.85369 -0.00013 -0.00489 -0.00283 -0.00772 2.84597 R5 2.05898 -0.00097 0.00131 -0.00152 -0.00021 2.05877 R6 2.05111 -0.00010 0.00025 0.00138 0.00163 2.05274 R7 2.85759 0.00098 -0.00631 0.00242 -0.00389 2.85369 R8 2.03669 -0.00059 0.00113 -0.00147 -0.00034 2.03635 R9 2.48395 0.00218 0.00419 -0.00052 0.00367 2.48762 R10 2.03537 -0.00018 0.00135 -0.00017 0.00118 2.03655 R11 2.48432 0.00152 0.00362 -0.00182 0.00180 2.48611 R12 2.03270 -0.00055 0.00073 -0.00149 -0.00075 2.03194 R13 2.02896 -0.00015 0.00026 -0.00019 0.00007 2.02903 R14 2.02938 -0.00074 0.00154 -0.00244 -0.00090 2.02848 R15 2.02950 -0.00032 0.00032 -0.00077 -0.00045 2.02905 A1 1.87905 0.00026 -0.00333 0.00474 0.00140 1.88045 A2 1.90645 0.00020 -0.00092 0.00230 0.00135 1.90781 A3 1.92884 -0.00035 0.00473 -0.00527 -0.00055 1.92829 A4 1.90650 -0.00010 -0.00317 0.00028 -0.00289 1.90361 A5 1.91025 -0.00006 -0.00005 -0.00142 -0.00147 1.90879 A6 1.93186 0.00006 0.00255 -0.00044 0.00210 1.93396 A7 1.90181 0.00000 0.00050 -0.00047 0.00004 1.90185 A8 1.89229 -0.00016 0.00030 0.00103 0.00131 1.89360 A9 2.00507 0.00083 -0.00206 0.00995 0.00788 2.01295 A10 1.85435 0.00034 -0.00841 0.00300 -0.00542 1.84893 A11 1.90092 -0.00076 0.00548 -0.01174 -0.00626 1.89466 A12 1.90354 -0.00028 0.00355 -0.00211 0.00141 1.90495 A13 1.98899 0.00146 -0.00173 0.00503 0.00297 1.99197 A14 2.21807 -0.00119 -0.00130 0.00073 -0.00089 2.21719 A15 2.07573 -0.00026 0.00282 -0.00427 -0.00177 2.07397 A16 2.01438 0.00069 -0.00680 0.00204 -0.00488 2.00950 A17 2.17787 -0.00064 0.00562 0.00020 0.00569 2.18357 A18 2.09025 -0.00004 0.00092 -0.00101 -0.00021 2.09004 A19 2.12941 -0.00046 0.00434 -0.00271 0.00162 2.13103 A20 2.13193 -0.00059 0.00270 -0.00319 -0.00050 2.13143 A21 2.02184 0.00105 -0.00702 0.00588 -0.00115 2.02069 A22 2.14848 -0.00058 0.00149 -0.00181 -0.00043 2.14805 A23 2.11873 -0.00040 0.00510 -0.00303 0.00196 2.12068 A24 2.01596 0.00099 -0.00656 0.00502 -0.00165 2.01431 D1 -3.13849 0.00001 0.01762 -0.01320 0.00441 -3.13408 D2 1.13354 -0.00031 0.02716 -0.01705 0.01011 1.14365 D3 -1.00054 -0.00040 0.02372 -0.02192 0.00179 -0.99875 D4 -1.08739 0.00038 0.01121 -0.00600 0.00521 -1.08218 D5 -3.09854 0.00006 0.02074 -0.00985 0.01090 -3.08764 D6 1.05056 -0.00003 0.01731 -0.01472 0.00259 1.05314 D7 1.01710 0.00028 0.01071 -0.00786 0.00284 1.01994 D8 -0.99405 -0.00004 0.02024 -0.01171 0.00853 -0.98551 D9 -3.12813 -0.00013 0.01681 -0.01658 0.00022 -3.12791 D10 2.88981 0.00016 0.09422 0.06454 0.15875 3.04856 D11 -0.29152 0.00052 0.08465 0.10069 0.18533 -0.10619 D12 0.82329 0.00009 0.09549 0.06278 0.15827 0.98156 D13 -2.35804 0.00045 0.08592 0.09893 0.18485 -2.17319 D14 -1.27897 0.00021 0.09785 0.06363 0.16149 -1.11749 D15 1.82288 0.00057 0.08828 0.09978 0.18807 2.01095 D16 2.87887 0.00031 0.09491 0.12698 0.22187 3.10074 D17 -0.29307 0.00087 0.07847 0.18603 0.26454 -0.02853 D18 -1.26589 0.00031 0.09832 0.12433 0.22260 -1.04328 D19 1.84536 0.00087 0.08188 0.18337 0.26528 2.11064 D20 0.75087 0.00015 0.09324 0.12032 0.21352 0.96439 D21 -2.42108 0.00071 0.07680 0.17937 0.25620 -2.16488 D22 0.02646 -0.00015 0.00422 -0.02101 -0.01673 0.00973 D23 -3.10867 -0.00083 0.01467 -0.05674 -0.04202 3.13250 D24 3.13636 0.00046 -0.01294 0.04079 0.02780 -3.11902 D25 0.00124 -0.00021 -0.00249 0.00506 0.00252 0.00375 D26 0.04532 -0.00042 0.00583 -0.02780 -0.02197 0.02335 D27 -3.09983 -0.00059 0.00868 -0.03700 -0.02832 -3.12814 D28 -3.13762 -0.00003 -0.00422 0.00987 0.00566 -3.13197 D29 0.00042 -0.00020 -0.00136 0.00068 -0.00069 -0.00027 Item Value Threshold Converged? Maximum Force 0.002182 0.000450 NO RMS Force 0.000618 0.000300 NO Maximum Displacement 0.579801 0.001800 NO RMS Displacement 0.164203 0.001200 NO Predicted change in Energy=-8.734544D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.599331 -1.093505 -0.090925 2 1 0 -1.227144 -2.094570 -0.280806 3 1 0 -1.292130 -0.810801 0.912031 4 6 0 -0.970507 -0.113391 -1.106609 5 1 0 -1.341976 0.890968 -0.906137 6 1 0 -1.327217 -0.370575 -2.099877 7 6 0 0.539056 -0.074228 -1.117243 8 1 0 0.957418 0.585630 -1.859374 9 6 0 -3.102458 -1.064475 -0.179624 10 1 0 -3.558559 -0.124533 0.084777 11 6 0 -3.857641 -2.072702 -0.559049 12 1 0 -3.443418 -3.029290 -0.822750 13 1 0 -4.927011 -1.995102 -0.616401 14 6 0 1.355374 -0.756224 -0.341748 15 1 0 1.013262 -1.447038 0.405233 16 1 0 2.421476 -0.665538 -0.431723 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.084763 0.000000 3 H 1.086377 1.753610 0.000000 4 C 1.545204 2.161686 2.159798 0.000000 5 H 2.160771 3.052485 2.490830 1.089456 0.000000 6 H 2.152339 2.508225 3.044112 1.086263 1.736872 7 C 2.581657 2.810849 2.830854 1.510109 2.124724 8 H 3.533253 3.801008 3.832906 2.184532 2.507809 9 C 1.506021 2.141994 2.129166 2.511787 2.729629 10 H 2.192795 3.074117 2.508389 2.849129 2.631804 11 C 2.505580 2.645263 3.215326 3.531892 3.902868 12 H 2.771910 2.465619 3.543896 3.833840 4.448756 13 H 3.487471 3.716387 4.117163 4.408522 4.611488 14 C 2.984452 2.909344 2.929883 2.531397 3.210526 15 H 2.682686 2.430918 2.444683 2.828360 3.568349 16 H 4.057856 3.921395 3.951917 3.502269 4.100166 6 7 8 9 10 6 H 0.000000 7 C 2.129875 0.000000 8 H 2.488318 1.077589 0.000000 9 C 2.705614 3.888489 4.693293 0.000000 10 H 3.132433 4.270577 4.967706 1.077695 0.000000 11 C 3.416787 4.861731 5.651758 1.315594 2.073481 12 H 3.630168 4.967818 5.788747 2.095319 3.045402 13 H 4.218803 5.815367 6.544590 2.094238 2.421434 14 C 3.230486 1.316392 2.064493 4.471417 4.972695 15 H 3.593354 2.104141 3.043568 4.174633 4.770038 16 H 4.113690 2.088802 2.397307 5.544056 6.026631 11 12 13 14 15 11 C 0.000000 12 H 1.075257 0.000000 13 H 1.073714 1.820212 0.000000 14 C 5.381065 5.331660 6.409260 0.000000 15 H 5.004697 4.886047 6.052351 1.073427 0.000000 16 H 6.436120 6.335393 7.470081 1.073729 1.815022 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 -0.406702 -0.349881 0.304500 2 1 0 -0.309679 -1.136451 -0.436179 3 1 0 -0.103917 -0.759538 1.264040 4 6 0 0.534211 0.818792 -0.065019 5 1 0 0.438046 1.601948 0.686203 6 1 0 0.190217 1.256426 -0.997816 7 6 0 1.994155 0.456016 -0.196869 8 1 0 2.626853 1.276252 -0.493693 9 6 0 -1.835010 0.119866 0.390361 10 1 0 -2.034373 0.839233 1.167660 11 6 0 -2.808658 -0.269568 -0.404080 12 1 0 -2.654071 -0.991412 -1.185887 13 1 0 -3.809655 0.106545 -0.307088 14 6 0 2.537871 -0.726980 -0.002496 15 1 0 1.969557 -1.594581 0.274150 16 1 0 3.591817 -0.887885 -0.129776 --------------------------------------------------------------------- Rotational constants (GHZ): 11.4649459 1.5431437 1.4531914 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3694582761 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690843427 A.U. after 13 cycles Convg = 0.4588D-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 0.003295742 -0.000451462 0.000074152 2 1 -0.001360280 0.000170495 -0.000047982 3 1 0.000351247 0.000090980 -0.000296394 4 6 -0.003021119 0.001299711 0.000950409 5 1 0.000604396 -0.000748015 0.000238235 6 1 0.000926998 -0.000790356 -0.000378262 7 6 0.001571559 -0.000071932 -0.001424095 8 1 0.000051783 0.000316632 0.000986400 9 6 -0.001577019 0.000949821 0.000406320 10 1 -0.000351422 -0.000515753 -0.000481843 11 6 -0.000798255 -0.001883987 -0.000080435 12 1 0.000760014 0.000805920 -0.000170989 13 1 0.000229758 0.000873460 0.000296828 14 6 0.000431213 -0.002068227 0.000342687 15 1 -0.000811704 0.001097359 0.000087558 16 1 -0.000302910 0.000925354 -0.000502589 ------------------------------------------------------------------- Cartesian Forces: Max 0.003295742 RMS 0.001033413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.001739782 RMS 0.000553564 Search for a local minimum. Step number 5 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 4 5 DE= -6.35D-04 DEPred=-8.73D-04 R= 7.27D-01 SS= 1.41D+00 RLast= 7.32D-01 DXNew= 2.4000D+00 2.1952D+00 Trust test= 7.27D-01 RLast= 7.32D-01 DXMaxT set to 2.20D+00 Eigenvalues --- 0.00166 0.00245 0.00299 0.01267 0.01560 Eigenvalues --- 0.02681 0.02682 0.02687 0.03086 0.03790 Eigenvalues --- 0.04158 0.05386 0.05540 0.08917 0.09778 Eigenvalues --- 0.12645 0.13124 0.15644 0.15990 0.16000 Eigenvalues --- 0.16001 0.16048 0.16191 0.21524 0.21851 Eigenvalues --- 0.22056 0.26468 0.28235 0.28511 0.33128 Eigenvalues --- 0.36897 0.37199 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37234 0.37389 0.38116 Eigenvalues --- 0.54234 0.623041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 5 4 RFO step: Lambda=-6.04152355D-05. DIIS coeffs: 0.93448 0.06552 Iteration 1 RMS(Cart)= 0.03836215 RMS(Int)= 0.00050756 Iteration 2 RMS(Cart)= 0.00072847 RMS(Int)= 0.00003336 Iteration 3 RMS(Cart)= 0.00000022 RMS(Int)= 0.00003336 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04990 -0.00062 0.00003 -0.00160 -0.00157 2.04834 R2 2.05295 -0.00015 -0.00010 -0.00015 -0.00025 2.05271 R3 2.92001 -0.00045 0.00023 -0.00154 -0.00132 2.91870 R4 2.84597 0.00174 0.00051 0.00437 0.00488 2.85085 R5 2.05877 -0.00085 0.00001 -0.00210 -0.00209 2.05668 R6 2.05274 0.00023 -0.00011 0.00105 0.00094 2.05368 R7 2.85369 0.00095 0.00026 0.00344 0.00370 2.85739 R8 2.03635 -0.00047 0.00002 -0.00133 -0.00131 2.03504 R9 2.48762 -0.00044 -0.00024 -0.00092 -0.00116 2.48646 R10 2.03655 -0.00042 -0.00008 -0.00091 -0.00099 2.03556 R11 2.48611 0.00003 -0.00012 -0.00054 -0.00066 2.48546 R12 2.03194 -0.00038 0.00005 -0.00116 -0.00111 2.03084 R13 2.02903 -0.00018 0.00000 -0.00043 -0.00043 2.02859 R14 2.02848 -0.00039 0.00006 -0.00148 -0.00142 2.02706 R15 2.02905 -0.00018 0.00003 -0.00055 -0.00052 2.02854 A1 1.88045 0.00019 -0.00009 0.00276 0.00267 1.88312 A2 1.90781 0.00058 -0.00009 0.00474 0.00465 1.91246 A3 1.92829 -0.00093 0.00004 -0.00917 -0.00913 1.91915 A4 1.90361 -0.00048 0.00019 -0.00163 -0.00144 1.90217 A5 1.90879 0.00025 0.00010 0.00178 0.00187 1.91066 A6 1.93396 0.00038 -0.00014 0.00162 0.00148 1.93544 A7 1.90185 0.00010 0.00000 0.00125 0.00124 1.90309 A8 1.89360 0.00034 -0.00009 0.00111 0.00102 1.89462 A9 2.01295 -0.00038 -0.00052 0.00086 0.00035 2.01330 A10 1.84893 0.00040 0.00036 0.00638 0.00673 1.85565 A11 1.89466 -0.00005 0.00041 -0.00336 -0.00295 1.89171 A12 1.90495 -0.00034 -0.00009 -0.00567 -0.00576 1.89918 A13 1.99197 0.00076 -0.00019 0.00342 0.00315 1.99512 A14 2.21719 -0.00098 0.00006 -0.00220 -0.00222 2.21496 A15 2.07397 0.00023 0.00012 -0.00098 -0.00094 2.07303 A16 2.00950 0.00106 0.00032 0.00473 0.00505 2.01455 A17 2.18357 -0.00088 -0.00037 -0.00271 -0.00307 2.18049 A18 2.09004 -0.00018 0.00001 -0.00203 -0.00201 2.08804 A19 2.13103 -0.00065 -0.00011 -0.00377 -0.00389 2.12714 A20 2.13143 -0.00062 0.00003 -0.00373 -0.00371 2.12771 A21 2.02069 0.00127 0.00008 0.00758 0.00764 2.02833 A22 2.14805 -0.00061 0.00003 -0.00293 -0.00304 2.14502 A23 2.12068 -0.00072 -0.00013 -0.00431 -0.00457 2.11611 A24 2.01431 0.00135 0.00011 0.00770 0.00767 2.02198 D1 -3.13408 -0.00012 -0.00029 -0.05855 -0.05884 3.09027 D2 1.14365 -0.00083 -0.00066 -0.06735 -0.06802 1.07563 D3 -0.99875 -0.00038 -0.00012 -0.06138 -0.06150 -1.06025 D4 -1.08218 0.00016 -0.00034 -0.05345 -0.05378 -1.13597 D5 -3.08764 -0.00054 -0.00071 -0.06224 -0.06296 3.13259 D6 1.05314 -0.00009 -0.00017 -0.05628 -0.05644 0.99670 D7 1.01994 0.00041 -0.00019 -0.05128 -0.05147 0.96848 D8 -0.98551 -0.00030 -0.00056 -0.06008 -0.06064 -1.04615 D9 -3.12791 0.00015 -0.00001 -0.05411 -0.05413 3.10114 D10 3.04856 -0.00016 -0.01040 0.03351 0.02311 3.07167 D11 -0.10619 -0.00023 -0.01214 0.03293 0.02079 -0.08540 D12 0.98156 0.00001 -0.01037 0.03455 0.02418 1.00574 D13 -2.17319 -0.00006 -0.01211 0.03397 0.02186 -2.15133 D14 -1.11749 0.00019 -0.01058 0.03441 0.02383 -1.09366 D15 2.01095 0.00012 -0.01232 0.03383 0.02150 2.03245 D16 3.10074 0.00027 -0.01454 0.06345 0.04892 -3.13353 D17 -0.02853 -0.00015 -0.01733 0.04017 0.02283 -0.00570 D18 -1.04328 0.00010 -0.01459 0.06308 0.04850 -0.99478 D19 2.11064 -0.00032 -0.01738 0.03981 0.02241 2.13305 D20 0.96439 0.00036 -0.01399 0.06580 0.05182 1.01621 D21 -2.16488 -0.00006 -0.01679 0.04253 0.02573 -2.13915 D22 0.00973 -0.00053 0.00110 -0.01260 -0.01152 -0.00179 D23 3.13250 0.00052 0.00275 0.01832 0.02105 -3.12963 D24 -3.11902 -0.00096 -0.00182 -0.03687 -0.03868 3.12549 D25 0.00375 0.00008 -0.00016 -0.00595 -0.00610 -0.00235 D26 0.02335 -0.00036 0.00144 -0.01424 -0.01281 0.01054 D27 -3.12814 0.00003 0.00186 -0.00240 -0.00055 -3.12869 D28 -3.13197 -0.00043 -0.00037 -0.01480 -0.01517 3.13605 D29 -0.00027 -0.00004 0.00005 -0.00296 -0.00291 -0.00318 Item Value Threshold Converged? Maximum Force 0.001740 0.000450 NO RMS Force 0.000554 0.000300 NO Maximum Displacement 0.091657 0.001800 NO RMS Displacement 0.038297 0.001200 NO Predicted change in Energy=-1.361706D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593957 -1.116741 -0.115462 2 1 0 -1.251057 -2.123020 -0.326967 3 1 0 -1.262319 -0.854515 0.885130 4 6 0 -0.966096 -0.132764 -1.126938 5 1 0 -1.356296 0.865853 -0.939816 6 1 0 -1.294941 -0.406932 -2.125810 7 6 0 0.544385 -0.065133 -1.112203 8 1 0 0.963904 0.631507 -1.818177 9 6 0 -3.100359 -1.062562 -0.176332 10 1 0 -3.540064 -0.115108 0.086904 11 6 0 -3.876054 -2.062294 -0.535086 12 1 0 -3.475663 -3.021047 -0.809678 13 1 0 -4.944595 -1.966347 -0.572293 14 6 0 1.358216 -0.744823 -0.333118 15 1 0 1.011733 -1.444414 0.402511 16 1 0 2.422360 -0.617036 -0.392889 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083934 0.000000 3 H 1.086246 1.754540 0.000000 4 C 1.544508 2.163856 2.158029 0.000000 5 H 2.160259 3.052871 2.509766 1.088351 0.000000 6 H 2.152843 2.486507 3.044200 1.086762 1.740784 7 C 2.582998 2.841673 2.806536 1.512066 2.123451 8 H 3.535288 3.836297 3.804234 2.187880 2.491940 9 C 1.508604 2.137095 2.132692 2.514608 2.709880 10 H 2.198079 3.072873 2.524284 2.845881 2.604858 11 C 2.505618 2.633934 3.210508 3.541360 3.884203 12 H 2.765707 2.447107 3.530599 3.839370 4.429068 13 H 3.486732 3.704990 4.113322 4.415667 4.586101 14 C 2.983458 2.950893 2.891947 2.531243 3.214177 15 H 2.676805 2.472421 2.398377 2.823375 3.570257 16 H 4.056781 3.970684 3.907248 3.500712 4.095892 6 7 8 9 10 6 H 0.000000 7 C 2.127756 0.000000 8 H 2.505070 1.076895 0.000000 9 C 2.736758 3.892926 4.699336 0.000000 10 H 3.165730 4.257122 4.946969 1.077174 0.000000 11 C 3.454384 4.884875 5.685779 1.315246 2.071544 12 H 3.649842 4.998974 5.836778 2.092282 3.041790 13 H 4.262061 5.833954 6.573541 2.091608 2.415437 14 C 3.219807 1.315778 2.062806 4.472631 4.956421 15 H 3.576244 2.101235 3.040262 4.170152 4.752422 16 H 4.106761 2.085377 2.391109 5.544891 6.002719 11 12 13 14 15 11 C 0.000000 12 H 1.074672 0.000000 13 H 1.073485 1.823870 0.000000 14 C 5.401306 5.364205 6.424543 0.000000 15 H 5.015110 4.908350 6.058094 1.072673 0.000000 16 H 6.463669 6.382763 7.491653 1.073455 1.818539 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 -0.406705 -0.358667 0.266773 2 1 0 -0.338848 -1.119101 -0.502673 3 1 0 -0.086707 -0.803409 1.204715 4 6 0 0.535955 0.814488 -0.080505 5 1 0 0.422334 1.595153 0.669268 6 1 0 0.215242 1.248166 -1.023966 7 6 0 2.002247 0.459075 -0.180582 8 1 0 2.644951 1.290576 -0.415615 9 6 0 -1.832469 0.117039 0.396343 10 1 0 -2.012921 0.827950 1.185232 11 6 0 -2.825425 -0.259194 -0.379776 12 1 0 -2.684985 -0.962162 -1.180421 13 1 0 -3.821419 0.119952 -0.250877 14 6 0 2.542048 -0.726947 0.001735 15 1 0 1.966513 -1.596774 0.252313 16 1 0 3.601933 -0.875116 -0.081900 --------------------------------------------------------------------- Rotational constants (GHZ): 11.6618379 1.5365996 1.4452389 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.2938066686 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690936106 A.U. after 10 cycles Convg = 0.7141D-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 0.001272888 0.000104555 -0.000070102 2 1 -0.000019129 -0.000022680 0.000119291 3 1 -0.000159848 0.000050100 -0.000137843 4 6 -0.001074673 0.000025875 -0.000453597 5 1 0.000180826 -0.000336588 0.000074583 6 1 0.000015315 -0.000020856 0.000054914 7 6 0.000087318 0.001207256 0.000460159 8 1 -0.000132917 -0.000484649 -0.000545132 9 6 -0.000128053 0.001163756 0.000209050 10 1 -0.000006428 -0.000157730 0.000229048 11 6 -0.000557520 -0.000998951 -0.000817497 12 1 0.000119504 0.000005123 0.000211140 13 1 0.000087495 0.000140310 0.000155800 14 6 0.000555791 -0.000080514 0.001338907 15 1 -0.000233688 -0.000448969 -0.000442303 16 1 -0.000006882 -0.000146037 -0.000386418 ------------------------------------------------------------------- Cartesian Forces: Max 0.001338907 RMS 0.000494792 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000978391 RMS 0.000290455 Search for a local minimum. Step number 6 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 DE= -9.27D-05 DEPred=-1.36D-04 R= 6.81D-01 SS= 1.41D+00 RLast= 2.15D-01 DXNew= 3.6919D+00 6.4590D-01 Trust test= 6.81D-01 RLast= 2.15D-01 DXMaxT set to 2.20D+00 Eigenvalues --- 0.00188 0.00250 0.00301 0.01275 0.01659 Eigenvalues --- 0.02680 0.02682 0.02697 0.03637 0.04115 Eigenvalues --- 0.04233 0.05315 0.05383 0.08826 0.09752 Eigenvalues --- 0.12352 0.13096 0.14253 0.15992 0.16000 Eigenvalues --- 0.16001 0.16048 0.16183 0.21235 0.21857 Eigenvalues --- 0.22033 0.25990 0.27859 0.28468 0.33097 Eigenvalues --- 0.36698 0.37196 0.37230 0.37230 0.37230 Eigenvalues --- 0.37230 0.37230 0.37243 0.37388 0.38180 Eigenvalues --- 0.54202 0.630811000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 6 5 4 RFO step: Lambda=-1.55019702D-05. DIIS coeffs: 0.75201 0.22250 0.02549 Iteration 1 RMS(Cart)= 0.01742328 RMS(Int)= 0.00011712 Iteration 2 RMS(Cart)= 0.00016901 RMS(Int)= 0.00000294 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000294 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04834 -0.00001 0.00040 -0.00074 -0.00034 2.04800 R2 2.05271 -0.00016 0.00002 -0.00071 -0.00069 2.05202 R3 2.91870 -0.00049 0.00041 -0.00169 -0.00127 2.91742 R4 2.85085 0.00049 -0.00101 0.00381 0.00280 2.85365 R5 2.05668 -0.00036 0.00052 -0.00170 -0.00118 2.05551 R6 2.05368 -0.00005 -0.00028 0.00002 -0.00025 2.05343 R7 2.85739 0.00028 -0.00082 0.00291 0.00209 2.85948 R8 2.03504 -0.00001 0.00033 -0.00058 -0.00025 2.03479 R9 2.48646 0.00085 0.00019 0.00126 0.00145 2.48791 R10 2.03556 -0.00008 0.00021 -0.00064 -0.00043 2.03514 R11 2.48546 0.00098 0.00012 0.00162 0.00174 2.48720 R12 2.03084 -0.00001 0.00029 -0.00046 -0.00017 2.03067 R13 2.02859 -0.00008 0.00011 -0.00037 -0.00026 2.02833 R14 2.02706 0.00006 0.00038 -0.00048 -0.00010 2.02696 R15 2.02854 0.00000 0.00014 -0.00022 -0.00008 2.02846 A1 1.88312 0.00000 -0.00070 0.00108 0.00038 1.88350 A2 1.91246 0.00003 -0.00119 0.00200 0.00081 1.91327 A3 1.91915 -0.00006 0.00228 -0.00428 -0.00200 1.91715 A4 1.90217 0.00005 0.00043 0.00014 0.00058 1.90274 A5 1.91066 -0.00003 -0.00043 0.00044 0.00001 1.91067 A6 1.93544 0.00001 -0.00042 0.00067 0.00025 1.93569 A7 1.90309 0.00018 -0.00031 0.00108 0.00077 1.90386 A8 1.89462 0.00025 -0.00029 0.00055 0.00026 1.89488 A9 2.01330 -0.00086 -0.00029 -0.00319 -0.00348 2.00981 A10 1.85565 -0.00005 -0.00153 0.00351 0.00198 1.85764 A11 1.89171 0.00030 0.00089 0.00080 0.00169 1.89340 A12 1.89918 0.00023 0.00139 -0.00219 -0.00080 1.89838 A13 1.99512 0.00003 -0.00086 0.00134 0.00047 1.99558 A14 2.21496 -0.00042 0.00057 -0.00233 -0.00177 2.21320 A15 2.07303 0.00039 0.00028 0.00111 0.00138 2.07440 A16 2.01455 0.00023 -0.00113 0.00329 0.00217 2.01672 A17 2.18049 -0.00041 0.00062 -0.00314 -0.00252 2.17797 A18 2.08804 0.00018 0.00050 -0.00015 0.00035 2.08839 A19 2.12714 -0.00007 0.00092 -0.00201 -0.00108 2.12606 A20 2.12771 -0.00015 0.00093 -0.00225 -0.00132 2.12640 A21 2.02833 0.00023 -0.00187 0.00426 0.00240 2.03072 A22 2.14502 -0.00021 0.00076 -0.00219 -0.00142 2.14360 A23 2.11611 -0.00008 0.00108 -0.00228 -0.00120 2.11491 A24 2.02198 0.00030 -0.00186 0.00455 0.00269 2.02467 D1 3.09027 0.00010 0.01448 -0.00107 0.01341 3.10367 D2 1.07563 -0.00007 0.01661 -0.00611 0.01050 1.08613 D3 -1.06025 0.00003 0.01521 -0.00144 0.01377 -1.04648 D4 -1.13597 0.00015 0.01321 0.00147 0.01468 -1.12129 D5 3.13259 -0.00002 0.01534 -0.00357 0.01177 -3.13883 D6 0.99670 0.00008 0.01393 0.00111 0.01504 1.01174 D7 0.96848 0.00015 0.01269 0.00252 0.01522 0.98369 D8 -1.04615 -0.00002 0.01482 -0.00251 0.01231 -1.03385 D9 3.10114 0.00008 0.01342 0.00216 0.01558 3.11672 D10 3.07167 -0.00013 -0.00978 -0.01557 -0.02534 3.04633 D11 -0.08540 -0.00006 -0.00988 -0.01556 -0.02543 -0.11083 D12 1.00574 -0.00008 -0.01003 -0.01459 -0.02462 0.98112 D13 -2.15133 -0.00001 -0.01013 -0.01458 -0.02471 -2.17604 D14 -1.09366 -0.00013 -0.01002 -0.01548 -0.02550 -1.11916 D15 2.03245 -0.00006 -0.01013 -0.01547 -0.02559 2.00686 D16 -3.13353 -0.00020 -0.01779 -0.00153 -0.01931 3.13035 D17 -0.00570 0.00025 -0.01240 0.00895 -0.00345 -0.00915 D18 -0.99478 -0.00033 -0.01770 -0.00172 -0.01942 -1.01420 D19 2.13305 0.00012 -0.01232 0.00876 -0.00356 2.12949 D20 1.01621 -0.00011 -0.01829 0.00170 -0.01660 0.99961 D21 -2.13915 0.00034 -0.01291 0.01217 -0.00074 -2.13989 D22 -0.00179 0.00029 0.00328 -0.00223 0.00105 -0.00074 D23 -3.12963 -0.00055 -0.00415 -0.00949 -0.01364 3.13991 D24 3.12549 0.00076 0.00888 0.00866 0.01754 -3.14016 D25 -0.00235 -0.00009 0.00145 0.00140 0.00285 0.00050 D26 0.01054 0.00013 0.00374 -0.00038 0.00335 0.01389 D27 -3.12869 -0.00012 0.00086 -0.00173 -0.00087 -3.12956 D28 3.13605 0.00020 0.00362 -0.00035 0.00327 3.13932 D29 -0.00318 -0.00005 0.00074 -0.00169 -0.00095 -0.00414 Item Value Threshold Converged? Maximum Force 0.000978 0.000450 NO RMS Force 0.000290 0.000300 YES Maximum Displacement 0.045542 0.001800 NO RMS Displacement 0.017438 0.001200 NO Predicted change in Energy=-3.313598D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593704 -1.105278 -0.104245 2 1 0 -1.245486 -2.111493 -0.306231 3 1 0 -1.266623 -0.832821 0.894718 4 6 0 -0.969850 -0.126622 -1.122314 5 1 0 -1.354747 0.873529 -0.936024 6 1 0 -1.303937 -0.404009 -2.118408 7 6 0 0.542162 -0.067904 -1.114668 8 1 0 0.963573 0.610407 -1.836974 9 6 0 -3.101755 -1.061925 -0.169516 10 1 0 -3.551866 -0.123541 0.107344 11 6 0 -3.866129 -2.064207 -0.548275 12 1 0 -3.453874 -3.014607 -0.833778 13 1 0 -4.935262 -1.977557 -0.587269 14 6 0 1.354046 -0.749228 -0.333683 15 1 0 1.003508 -1.442343 0.406064 16 1 0 2.419139 -0.637774 -0.406967 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083754 0.000000 3 H 1.085882 1.754345 0.000000 4 C 1.543835 2.163719 2.157593 0.000000 5 H 2.159776 3.052692 2.504199 1.087728 0.000000 6 H 2.152346 2.490562 3.043714 1.086628 1.741469 7 C 2.580508 2.832933 2.809704 1.513171 2.125200 8 H 3.533496 3.825161 3.810358 2.189081 2.501111 9 C 1.510086 2.136824 2.133727 2.515479 2.717637 10 H 2.200677 3.072847 2.519002 2.859874 2.628706 11 C 2.506118 2.632222 3.218069 3.531599 3.884286 12 H 2.763691 2.443542 3.540050 3.820221 4.419772 13 H 3.487147 3.702886 4.118933 4.408710 4.590251 14 C 2.978027 2.934977 2.895491 2.531812 3.214610 15 H 2.668246 2.452162 2.400791 2.821560 3.567328 16 H 4.051309 3.951135 3.913728 3.501177 4.099531 6 7 8 9 10 6 H 0.000000 7 C 2.128037 0.000000 8 H 2.499970 1.076763 0.000000 9 C 2.731883 3.893523 4.701490 0.000000 10 H 3.175818 4.272877 4.970739 1.076948 0.000000 11 C 3.433134 4.872275 5.669245 1.316167 2.072386 12 H 3.617696 4.972953 5.801808 2.092415 3.041969 13 H 4.243461 5.824697 6.561675 2.091565 2.415294 14 C 3.220139 1.316548 2.064209 4.469776 4.965276 15 H 3.574268 2.101083 3.040822 4.162835 4.751832 16 H 4.104262 2.085338 2.391976 5.542252 6.015135 11 12 13 14 15 11 C 0.000000 12 H 1.074582 0.000000 13 H 1.073347 1.825034 0.000000 14 C 5.387528 5.338365 6.413150 0.000000 15 H 5.001084 4.886459 6.045010 1.072619 0.000000 16 H 6.446648 6.350101 7.477615 1.073412 1.819989 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 -0.403965 -0.356988 0.280914 2 1 0 -0.330781 -1.123628 -0.481602 3 1 0 -0.085326 -0.791865 1.223511 4 6 0 0.532960 0.817766 -0.073414 5 1 0 0.424022 1.598170 0.676422 6 1 0 0.206052 1.249017 -1.015706 7 6 0 1.999109 0.460259 -0.184235 8 1 0 2.639121 1.286769 -0.442471 9 6 0 -1.834405 0.111861 0.400838 10 1 0 -2.029101 0.810139 1.197278 11 6 0 -2.815255 -0.258499 -0.394814 12 1 0 -2.659559 -0.951335 -1.201328 13 1 0 -3.814592 0.113603 -0.272589 14 6 0 2.537419 -0.727245 -0.001601 15 1 0 1.960143 -1.593877 0.255715 16 1 0 3.594841 -0.879910 -0.105355 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5533376 1.5409245 1.4508456 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3366893795 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690968323 A.U. after 10 cycles Convg = 0.6081D-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 -0.000152908 0.000076835 -0.000002686 2 1 0.000095375 -0.000032939 -0.000031399 3 1 -0.000047874 0.000021175 0.000031690 4 6 -0.000067096 -0.000202801 -0.000169066 5 1 -0.000004309 0.000000529 0.000012111 6 1 0.000008496 0.000047617 0.000032555 7 6 0.000072426 -0.000124447 0.000181532 8 1 -0.000048667 0.000081815 -0.000019706 9 6 -0.000003395 0.000029753 -0.000059158 10 1 0.000051781 0.000002569 0.000110658 11 6 0.000204878 0.000145867 -0.000018956 12 1 -0.000033169 -0.000049621 0.000062979 13 1 -0.000009267 -0.000025043 -0.000041863 14 6 -0.000082055 0.000047845 -0.000146657 15 1 0.000011011 -0.000017140 0.000008150 16 1 0.000004774 -0.000002014 0.000049815 ------------------------------------------------------------------- Cartesian Forces: Max 0.000204878 RMS 0.000080568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000209891 RMS 0.000057536 Search for a local minimum. Step number 7 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 DE= -3.22D-05 DEPred=-3.31D-05 R= 9.72D-01 SS= 1.41D+00 RLast= 8.46D-02 DXNew= 3.6919D+00 2.5379D-01 Trust test= 9.72D-01 RLast= 8.46D-02 DXMaxT set to 2.20D+00 Eigenvalues --- 0.00198 0.00222 0.00302 0.01283 0.01668 Eigenvalues --- 0.02680 0.02683 0.02723 0.03799 0.04092 Eigenvalues --- 0.04230 0.05278 0.05398 0.08896 0.09719 Eigenvalues --- 0.12690 0.13032 0.14587 0.15990 0.16001 Eigenvalues --- 0.16006 0.16048 0.16141 0.20971 0.21901 Eigenvalues --- 0.22045 0.26065 0.28102 0.28493 0.32925 Eigenvalues --- 0.36758 0.37199 0.37222 0.37230 0.37230 Eigenvalues --- 0.37230 0.37231 0.37251 0.37398 0.38121 Eigenvalues --- 0.54235 0.637281000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 7 6 5 4 RFO step: Lambda=-6.75528492D-07. DIIS coeffs: 0.97091 0.02116 0.02301 -0.01508 Iteration 1 RMS(Cart)= 0.00620014 RMS(Int)= 0.00001969 Iteration 2 RMS(Cart)= 0.00003052 RMS(Int)= 0.00000058 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000058 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04800 0.00007 0.00001 0.00020 0.00021 2.04821 R2 2.05202 0.00002 0.00004 0.00005 0.00009 2.05211 R3 2.91742 -0.00012 0.00000 -0.00054 -0.00054 2.91688 R4 2.85365 -0.00021 -0.00024 -0.00036 -0.00059 2.85305 R5 2.05551 0.00000 0.00005 -0.00006 -0.00001 2.05550 R6 2.05343 -0.00004 0.00002 -0.00003 0.00000 2.05343 R7 2.85948 -0.00004 -0.00015 0.00007 -0.00007 2.85940 R8 2.03479 0.00005 0.00001 0.00011 0.00012 2.03491 R9 2.48791 -0.00011 0.00002 -0.00029 -0.00027 2.48765 R10 2.03514 0.00001 0.00004 -0.00001 0.00003 2.03516 R11 2.48720 -0.00015 -0.00002 -0.00031 -0.00033 2.48687 R12 2.03067 0.00001 0.00000 0.00004 0.00004 2.03070 R13 2.02833 0.00001 0.00001 0.00000 0.00001 2.02835 R14 2.02696 0.00001 0.00000 0.00002 0.00002 2.02697 R15 2.02846 0.00000 0.00000 0.00001 0.00001 2.02847 A1 1.88350 0.00000 -0.00001 0.00019 0.00018 1.88368 A2 1.91327 -0.00005 -0.00004 -0.00019 -0.00023 1.91303 A3 1.91715 0.00011 0.00012 0.00040 0.00053 1.91768 A4 1.90274 0.00007 -0.00005 0.00029 0.00024 1.90299 A5 1.91067 -0.00003 -0.00004 -0.00041 -0.00045 1.91022 A6 1.93569 -0.00009 0.00001 -0.00028 -0.00027 1.93542 A7 1.90386 -0.00003 -0.00003 -0.00067 -0.00070 1.90316 A8 1.89488 0.00007 0.00000 0.00091 0.00092 1.89579 A9 2.00981 -0.00006 0.00022 -0.00043 -0.00021 2.00960 A10 1.85764 -0.00002 -0.00019 0.00019 0.00000 1.85764 A11 1.89340 0.00002 -0.00012 -0.00022 -0.00034 1.89306 A12 1.89838 0.00002 0.00009 0.00026 0.00035 1.89873 A13 1.99558 -0.00008 0.00001 -0.00074 -0.00073 1.99485 A14 2.21320 0.00002 0.00006 0.00025 0.00030 2.21350 A15 2.07440 0.00006 -0.00006 0.00049 0.00043 2.07483 A16 2.01672 -0.00002 -0.00018 -0.00004 -0.00022 2.01650 A17 2.17797 -0.00011 0.00018 -0.00059 -0.00041 2.17757 A18 2.08839 0.00012 0.00000 0.00063 0.00063 2.08902 A19 2.12606 0.00002 0.00009 0.00004 0.00012 2.12618 A20 2.12640 0.00003 0.00006 0.00003 0.00009 2.12649 A21 2.03072 -0.00005 -0.00015 -0.00007 -0.00022 2.03051 A22 2.14360 0.00000 0.00006 -0.00009 -0.00003 2.14356 A23 2.11491 0.00004 0.00010 0.00007 0.00017 2.11508 A24 2.02467 -0.00004 -0.00016 0.00003 -0.00013 2.02454 D1 3.10367 0.00002 0.00014 -0.00090 -0.00076 3.10291 D2 1.08613 0.00002 0.00039 -0.00127 -0.00088 1.08525 D3 -1.04648 -0.00002 0.00011 -0.00201 -0.00189 -1.04837 D4 -1.12129 0.00003 0.00008 -0.00061 -0.00053 -1.12182 D5 -3.13883 0.00003 0.00032 -0.00097 -0.00065 -3.13948 D6 1.01174 -0.00001 0.00005 -0.00171 -0.00166 1.01007 D7 0.98369 -0.00002 0.00001 -0.00110 -0.00109 0.98260 D8 -1.03385 -0.00002 0.00025 -0.00147 -0.00122 -1.03506 D9 3.11672 -0.00006 -0.00002 -0.00220 -0.00222 3.11450 D10 3.04633 0.00001 0.00295 -0.01111 -0.00817 3.03816 D11 -0.11083 0.00002 0.00337 -0.01072 -0.00735 -0.11818 D12 0.98112 -0.00003 0.00291 -0.01135 -0.00844 0.97269 D13 -2.17604 -0.00002 0.00333 -0.01095 -0.00762 -2.18366 D14 -1.11916 -0.00005 0.00299 -0.01127 -0.00828 -1.12744 D15 2.00686 -0.00003 0.00341 -0.01087 -0.00746 1.99940 D16 3.13035 0.00008 0.00352 0.01160 0.01512 -3.13771 D17 -0.00915 0.00007 0.00391 0.01035 0.01426 0.00511 D18 -1.01420 0.00001 0.00354 0.01026 0.01380 -1.00040 D19 2.12949 0.00000 0.00393 0.00901 0.01294 2.14243 D20 0.99961 0.00001 0.00329 0.01052 0.01381 1.01342 D21 -2.13989 0.00000 0.00368 0.00926 0.01295 -2.12694 D22 -0.00074 0.00001 -0.00019 0.00080 0.00061 -0.00013 D23 3.13991 0.00003 -0.00040 0.00180 0.00139 3.14131 D24 -3.14016 0.00000 0.00022 -0.00050 -0.00028 -3.14044 D25 0.00050 0.00002 0.00000 0.00050 0.00050 0.00100 D26 0.01389 0.00006 -0.00033 0.00224 0.00191 0.01580 D27 -3.12956 0.00002 -0.00040 0.00095 0.00055 -3.12901 D28 3.13932 0.00007 0.00011 0.00264 0.00275 -3.14111 D29 -0.00414 0.00003 0.00004 0.00136 0.00140 -0.00274 Item Value Threshold Converged? Maximum Force 0.000210 0.000450 YES RMS Force 0.000058 0.000300 YES Maximum Displacement 0.020358 0.001800 NO RMS Displacement 0.006200 0.001200 NO Predicted change in Energy=-2.409499D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.594045 -1.102749 -0.101289 2 1 0 -1.244462 -2.109679 -0.297888 3 1 0 -1.268381 -0.824733 0.896658 4 6 0 -0.970466 -0.129024 -1.123807 5 1 0 -1.357545 0.871291 -0.943031 6 1 0 -1.302199 -0.411806 -2.119168 7 6 0 0.541358 -0.067034 -1.113239 8 1 0 0.961684 0.618970 -1.828982 9 6 0 -3.101756 -1.060678 -0.167982 10 1 0 -3.552871 -0.123504 0.111387 11 6 0 -3.864260 -2.062974 -0.549863 12 1 0 -3.450638 -3.012779 -0.835442 13 1 0 -4.933445 -1.977587 -0.590397 14 6 0 1.353735 -0.752706 -0.336823 15 1 0 1.003848 -1.453116 0.396346 16 1 0 2.418637 -0.637266 -0.406705 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083867 0.000000 3 H 1.085932 1.754593 0.000000 4 C 1.543547 2.163379 2.157555 0.000000 5 H 2.159003 3.052077 2.503777 1.087722 0.000000 6 H 2.152769 2.490615 3.044152 1.086626 1.741465 7 C 2.580058 2.833081 2.808728 1.513131 2.124913 8 H 3.532844 3.828426 3.806123 2.188599 2.495475 9 C 1.509771 2.137012 2.133165 2.514753 2.715783 10 H 2.200261 3.072645 2.515406 2.862613 2.630755 11 C 2.505419 2.632303 3.219356 3.527552 3.879189 12 H 2.762993 2.443720 3.542593 3.814506 4.413458 13 H 3.486568 3.702918 4.119842 4.405328 4.585577 14 C 2.977821 2.931470 2.898647 2.531844 3.218057 15 H 2.668229 2.442935 2.410020 2.821701 3.573929 16 H 4.051120 3.949447 3.915099 3.501223 4.101578 6 7 8 9 10 6 H 0.000000 7 C 2.128254 0.000000 8 H 2.504370 1.076829 0.000000 9 C 2.732502 3.892701 4.700179 0.000000 10 H 3.181826 4.273829 4.969658 1.076962 0.000000 11 C 3.428299 4.869358 5.667336 1.315994 2.072621 12 H 3.609544 4.968966 5.800458 2.092348 3.042178 13 H 4.239665 5.822117 6.559629 2.091468 2.415804 14 C 3.216668 1.316406 2.064398 4.469312 4.967048 15 H 3.567911 2.100944 3.040954 4.162746 4.755287 16 H 4.102193 2.085314 2.392429 5.541751 6.015919 11 12 13 14 15 11 C 0.000000 12 H 1.074602 0.000000 13 H 1.073354 1.824934 0.000000 14 C 5.384205 5.332781 6.410403 0.000000 15 H 4.996570 4.877735 6.041537 1.072628 0.000000 16 H 6.444217 6.346280 7.475514 1.073418 1.819926 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 -0.403798 -0.356229 0.285274 2 1 0 -0.329251 -1.128165 -0.471908 3 1 0 -0.085220 -0.783985 1.231203 4 6 0 0.531588 0.816910 -0.077127 5 1 0 0.420363 1.602428 0.667003 6 1 0 0.205706 1.241077 -1.022981 7 6 0 1.998421 0.460690 -0.182365 8 1 0 2.638863 1.289594 -0.431992 9 6 0 -1.834380 0.112040 0.401762 10 1 0 -2.031161 0.809598 1.198340 11 6 0 -2.812720 -0.258852 -0.396444 12 1 0 -2.654926 -0.952942 -1.201497 13 1 0 -3.812530 0.113009 -0.277328 14 6 0 2.536663 -0.727272 -0.003570 15 1 0 1.958662 -1.595842 0.245491 16 1 0 3.594854 -0.878488 -0.101509 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5416691 1.5421460 1.4521970 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3714767806 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) Harris functional with IExCor= 205 diagonalized for initial guess. ExpMin= 1.83D-01 ExpMax= 1.72D+02 ExpMxC= 1.72D+02 IAcc=1 IRadAn= 1 AccDes= 0.00D+00 HarFok: IExCor= 205 AccDes= 0.00D+00 IRadAn= 1 IDoV= 1 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 Omega= 0.000000 0.000000 1.000000 0.000000 0.000000 ICntrl= 500 IOpCl= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 I1Cent= 4 NGrid= 0. Petite list used in FoFCou. 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690970258 A.U. after 9 cycles Convg = 0.4949D-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 -0.000046176 -0.000106591 0.000049931 2 1 -0.000019958 0.000004689 0.000014678 3 1 0.000073337 0.000008244 -0.000048326 4 6 0.000015322 -0.000007366 -0.000033086 5 1 0.000027182 0.000012623 -0.000033214 6 1 -0.000025282 0.000001175 0.000049508 7 6 -0.000036586 0.000140618 0.000010464 8 1 0.000020612 -0.000010176 -0.000010495 9 6 0.000023920 0.000046596 0.000037595 10 1 0.000015506 0.000000287 -0.000032003 11 6 -0.000043154 -0.000026402 0.000020035 12 1 -0.000009817 0.000002713 -0.000022799 13 1 -0.000014750 -0.000025935 -0.000027932 14 6 0.000015878 -0.000000605 0.000010272 15 1 0.000003451 0.000002248 0.000024498 16 1 0.000000515 -0.000042117 -0.000009126 ------------------------------------------------------------------- Cartesian Forces: Max 0.000140618 RMS 0.000037151 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000085940 RMS 0.000029765 Search for a local minimum. Step number 8 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 DE= -1.94D-06 DEPred=-2.41D-06 R= 8.03D-01 SS= 1.41D+00 RLast= 3.95D-02 DXNew= 3.6919D+00 1.1847D-01 Trust test= 8.03D-01 RLast= 3.95D-02 DXMaxT set to 2.20D+00 Eigenvalues --- 0.00191 0.00210 0.00330 0.01330 0.01662 Eigenvalues --- 0.02640 0.02685 0.02889 0.03775 0.04060 Eigenvalues --- 0.04218 0.05327 0.05404 0.08933 0.09715 Eigenvalues --- 0.12791 0.13753 0.14711 0.15961 0.15999 Eigenvalues --- 0.16023 0.16046 0.16272 0.20736 0.21872 Eigenvalues --- 0.22308 0.26001 0.28152 0.28903 0.32875 Eigenvalues --- 0.36770 0.37181 0.37217 0.37230 0.37230 Eigenvalues --- 0.37230 0.37241 0.37270 0.37377 0.38073 Eigenvalues --- 0.54265 0.640531000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 8 7 6 5 4 RFO step: Lambda=-1.62022310D-07. DIIS coeffs: 0.83641 0.17405 -0.00543 -0.00541 0.00038 Iteration 1 RMS(Cart)= 0.00191356 RMS(Int)= 0.00000111 Iteration 2 RMS(Cart)= 0.00000203 RMS(Int)= 0.00000014 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000014 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04821 -0.00001 -0.00005 0.00004 -0.00001 2.04820 R2 2.05211 -0.00002 -0.00002 -0.00004 -0.00006 2.05205 R3 2.91688 0.00006 0.00007 0.00008 0.00015 2.91703 R4 2.85305 0.00003 0.00015 -0.00013 0.00002 2.85308 R5 2.05550 0.00000 -0.00002 0.00001 -0.00001 2.05548 R6 2.05343 -0.00004 0.00000 -0.00011 -0.00011 2.05332 R7 2.85940 0.00001 0.00005 0.00003 0.00009 2.85949 R8 2.03491 0.00001 -0.00003 0.00006 0.00003 2.03494 R9 2.48765 0.00005 0.00005 0.00004 0.00009 2.48774 R10 2.03516 -0.00001 -0.00001 -0.00002 -0.00003 2.03513 R11 2.48687 0.00009 0.00007 0.00006 0.00012 2.48699 R12 2.03070 0.00000 -0.00001 0.00002 0.00000 2.03071 R13 2.02835 0.00001 -0.00001 0.00004 0.00003 2.02838 R14 2.02697 0.00001 -0.00001 0.00003 0.00002 2.02699 R15 2.02847 0.00000 -0.00001 0.00000 -0.00001 2.02846 A1 1.88368 -0.00001 -0.00001 -0.00002 -0.00003 1.88365 A2 1.91303 0.00004 0.00007 0.00008 0.00015 1.91318 A3 1.91768 0.00000 -0.00015 0.00026 0.00011 1.91779 A4 1.90299 -0.00005 -0.00004 -0.00035 -0.00039 1.90260 A5 1.91022 0.00007 0.00008 0.00031 0.00040 1.91062 A6 1.93542 -0.00005 0.00005 -0.00028 -0.00023 1.93519 A7 1.90316 0.00005 0.00013 0.00010 0.00023 1.90339 A8 1.89579 -0.00005 -0.00014 -0.00011 -0.00025 1.89554 A9 2.00960 0.00001 0.00000 0.00014 0.00014 2.00974 A10 1.85764 -0.00001 0.00006 -0.00023 -0.00017 1.85746 A11 1.89306 -0.00005 0.00006 -0.00034 -0.00028 1.89278 A12 1.89873 0.00004 -0.00009 0.00041 0.00032 1.89904 A13 1.99485 0.00004 0.00014 -0.00002 0.00012 1.99497 A14 2.21350 -0.00005 -0.00008 -0.00004 -0.00012 2.21338 A15 2.07483 0.00001 -0.00006 0.00006 0.00000 2.07483 A16 2.01650 -0.00002 0.00009 -0.00016 -0.00008 2.01642 A17 2.17757 0.00001 0.00002 -0.00005 -0.00003 2.17753 A18 2.08902 0.00000 -0.00011 0.00020 0.00009 2.08912 A19 2.12618 -0.00001 -0.00005 0.00003 -0.00002 2.12616 A20 2.12649 0.00004 -0.00005 0.00026 0.00021 2.12670 A21 2.03051 -0.00003 0.00010 -0.00029 -0.00019 2.03032 A22 2.14356 0.00000 -0.00002 0.00002 0.00000 2.14356 A23 2.11508 0.00002 -0.00006 0.00020 0.00014 2.11522 A24 2.02454 -0.00002 0.00009 -0.00023 -0.00014 2.02440 D1 3.10291 0.00000 -0.00003 -0.00226 -0.00229 3.10063 D2 1.08525 0.00001 -0.00009 -0.00198 -0.00207 1.08318 D3 -1.04837 -0.00002 0.00014 -0.00253 -0.00238 -1.05076 D4 -1.12182 -0.00002 -0.00003 -0.00244 -0.00247 -1.12429 D5 -3.13948 -0.00001 -0.00009 -0.00216 -0.00225 3.14145 D6 1.01007 -0.00004 0.00014 -0.00271 -0.00257 1.00751 D7 0.98260 0.00001 0.00008 -0.00245 -0.00237 0.98023 D8 -1.03506 0.00001 0.00002 -0.00217 -0.00215 -1.03721 D9 3.11450 -0.00001 0.00025 -0.00272 -0.00247 3.11203 D10 3.03816 0.00001 0.00113 -0.00110 0.00003 3.03819 D11 -0.11818 -0.00001 0.00097 -0.00225 -0.00128 -0.11947 D12 0.97269 -0.00002 0.00118 -0.00142 -0.00023 0.97245 D13 -2.18366 -0.00004 0.00103 -0.00257 -0.00155 -2.18520 D14 -1.12744 0.00003 0.00115 -0.00101 0.00013 -1.12731 D15 1.99940 0.00001 0.00099 -0.00217 -0.00118 1.99822 D16 -3.13771 -0.00004 -0.00251 0.00065 -0.00187 -3.13958 D17 0.00511 -0.00002 -0.00235 0.00182 -0.00053 0.00457 D18 -1.00040 0.00000 -0.00230 0.00061 -0.00169 -1.00209 D19 2.14243 0.00002 -0.00214 0.00178 -0.00036 2.14207 D20 1.01342 -0.00001 -0.00225 0.00038 -0.00188 1.01154 D21 -2.12694 0.00001 -0.00209 0.00155 -0.00054 -2.12749 D22 -0.00013 -0.00003 -0.00014 -0.00093 -0.00107 -0.00120 D23 3.14131 -0.00004 -0.00025 -0.00135 -0.00160 3.13971 D24 -3.14044 0.00000 0.00002 0.00029 0.00032 -3.14012 D25 0.00100 -0.00002 -0.00008 -0.00013 -0.00021 0.00079 D26 0.01580 -0.00001 -0.00033 0.00079 0.00045 0.01626 D27 -3.12901 0.00003 -0.00009 0.00139 0.00129 -3.12772 D28 -3.14111 -0.00003 -0.00049 -0.00042 -0.00091 3.14116 D29 -0.00274 0.00000 -0.00025 0.00018 -0.00007 -0.00281 Item Value Threshold Converged? Maximum Force 0.000086 0.000450 YES RMS Force 0.000030 0.000300 YES Maximum Displacement 0.005217 0.001800 NO RMS Displacement 0.001914 0.001200 NO Predicted change in Energy=-3.456424D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593675 -1.104302 -0.101622 2 1 0 -1.245009 -2.111357 -0.299176 3 1 0 -1.266417 -0.826991 0.895965 4 6 0 -0.970553 -0.130193 -1.124171 5 1 0 -1.358464 0.869893 -0.943954 6 1 0 -1.301961 -0.413550 -2.119416 7 6 0 0.541247 -0.066598 -1.113106 8 1 0 0.961279 0.618297 -1.830105 9 6 0 -3.101425 -1.060936 -0.166854 10 1 0 -3.551409 -0.123538 0.113521 11 6 0 -3.865059 -2.061982 -0.549978 12 1 0 -3.452406 -3.011671 -0.837352 13 1 0 -4.934175 -1.975564 -0.590571 14 6 0 1.353970 -0.750887 -0.335752 15 1 0 1.004396 -1.450355 0.398481 16 1 0 2.418856 -0.635640 -0.406136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083861 0.000000 3 H 1.085900 1.754542 0.000000 4 C 1.543625 2.163552 2.157316 0.000000 5 H 2.159234 3.052288 2.504633 1.087715 0.000000 6 H 2.152609 2.489792 3.043799 1.086570 1.741301 7 C 2.580275 2.834472 2.807527 1.513177 2.124742 8 H 3.533099 3.829159 3.805646 2.188733 2.495950 9 C 1.509783 2.137095 2.133440 2.514629 2.714756 10 H 2.200206 3.072658 2.515602 2.862297 2.629480 11 C 2.505466 2.632490 3.220077 3.526992 3.877387 12 H 2.763012 2.443932 3.543411 3.813762 4.411632 13 H 3.486704 3.703147 4.120856 4.404592 4.583363 14 C 2.977974 2.933753 2.896436 2.531852 3.217784 15 H 2.668301 2.446114 2.406796 2.821653 3.573344 16 H 4.051269 3.951340 3.913223 3.501306 4.101709 6 7 8 9 10 6 H 0.000000 7 C 2.128485 0.000000 8 H 2.504129 1.076845 0.000000 9 C 2.733071 3.892706 4.700190 0.000000 10 H 3.182786 4.272901 4.969139 1.076945 0.000000 11 C 3.427818 4.869723 5.667112 1.316060 2.072721 12 H 3.608093 4.969785 5.800245 2.092396 3.042248 13 H 4.239131 5.822151 6.559035 2.091663 2.416152 14 C 3.217020 1.316453 2.064452 4.469362 4.965697 15 H 3.568480 2.100996 3.041015 4.162814 4.753631 16 H 4.102332 2.085433 2.392608 5.541808 6.014678 11 12 13 14 15 11 C 0.000000 12 H 1.074604 0.000000 13 H 1.073371 1.824844 0.000000 14 C 5.385455 5.335166 6.411360 0.000000 15 H 4.998526 4.881402 6.043236 1.072639 0.000000 16 H 6.445365 6.348480 7.476395 1.073414 1.819853 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 -0.403785 -0.357913 0.283228 2 1 0 -0.330176 -1.127524 -0.476401 3 1 0 -0.083701 -0.788480 1.227335 4 6 0 0.531192 0.816468 -0.076529 5 1 0 0.419234 1.600724 0.668811 6 1 0 0.205313 1.242074 -1.021673 7 6 0 1.998397 0.461493 -0.181439 8 1 0 2.638289 1.290867 -0.430986 9 6 0 -1.834147 0.110272 0.402863 10 1 0 -2.029754 0.805408 1.201821 11 6 0 -2.813248 -0.256936 -0.396219 12 1 0 -2.656327 -0.947919 -1.204113 13 1 0 -3.812698 0.115466 -0.275635 14 6 0 2.537335 -0.726376 -0.003784 15 1 0 1.959874 -1.595442 0.244848 16 1 0 3.595483 -0.877219 -0.102720 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5507174 1.5418388 1.4520396 Standard basis: 3-21G (6D, 7F) There are 74 symmetry adapted basis functions of A symmetry. Integral buffers will be 262144 words long. Raffenetti 1 integral format. Two-electron integral symmetry is turned on. 74 basis functions, 120 primitive gaussians, 74 cartesian basis functions 23 alpha electrons 23 beta electrons nuclear repulsion energy 215.3676547844 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the read-write file. B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess 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) 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. Keep R1 ints in memory in canonical form, NReq=4687201. SCF Done: E(RHF) = -231.690970521 A.U. after 9 cycles Convg = 0.2885D-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 -0.000003741 -0.000037976 0.000076153 2 1 -0.000001746 0.000011794 0.000001748 3 1 0.000013416 -0.000004367 -0.000005105 4 6 0.000020787 0.000045287 0.000010057 5 1 -0.000014035 0.000005387 0.000000637 6 1 0.000014224 -0.000001595 -0.000001002 7 6 -0.000007069 -0.000038247 -0.000055991 8 1 0.000004297 0.000003494 0.000015772 9 6 -0.000004044 -0.000001460 -0.000061047 10 1 -0.000001523 -0.000009420 0.000006999 11 6 0.000001257 0.000028474 -0.000006225 12 1 0.000000375 -0.000002481 0.000002103 13 1 -0.000000942 -0.000010205 0.000015199 14 6 -0.000017753 0.000001915 -0.000020796 15 1 -0.000002805 -0.000001774 0.000007600 16 1 -0.000000698 0.000011175 0.000013896 ------------------------------------------------------------------- Cartesian Forces: Max 0.000076153 RMS 0.000021307 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. Internal Forces: Max 0.000034706 RMS 0.000011902 Search for a local minimum. Step number 9 out of a maximum of 78 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 8 9 DE= -2.62D-07 DEPred=-3.46D-07 R= 7.59D-01 Trust test= 7.59D-01 RLast= 8.54D-03 DXMaxT set to 2.20D+00 Eigenvalues --- 0.00199 0.00203 0.00343 0.01451 0.01722 Eigenvalues --- 0.02657 0.02752 0.03145 0.03838 0.04210 Eigenvalues --- 0.04382 0.05319 0.05397 0.08690 0.09711 Eigenvalues --- 0.12678 0.13890 0.14595 0.15870 0.15999 Eigenvalues --- 0.16007 0.16044 0.16211 0.20364 0.21630 Eigenvalues --- 0.21983 0.25873 0.28052 0.28776 0.32873 Eigenvalues --- 0.36761 0.37110 0.37226 0.37230 0.37230 Eigenvalues --- 0.37231 0.37240 0.37293 0.37358 0.38042 Eigenvalues --- 0.54213 0.643681000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.00000 En-DIIS/RFO-DIIS IScMMF= 0 using points: 9 8 7 6 5 RFO step: Lambda=-2.72043245D-08. DIIS coeffs: 0.75595 0.20107 0.04124 0.00306 -0.00132 Iteration 1 RMS(Cart)= 0.00033988 RMS(Int)= 0.00000007 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (DIIS) (GDIIS) (Total) R1 2.04820 -0.00001 -0.00001 -0.00002 -0.00003 2.04817 R2 2.05205 0.00000 0.00001 -0.00002 -0.00001 2.05204 R3 2.91703 0.00003 -0.00001 0.00013 0.00012 2.91715 R4 2.85308 0.00001 0.00002 0.00000 0.00002 2.85310 R5 2.05548 0.00001 0.00000 0.00002 0.00002 2.05550 R6 2.05332 0.00000 0.00003 -0.00005 -0.00002 2.05330 R7 2.85949 -0.00003 -0.00002 -0.00005 -0.00006 2.85943 R8 2.03494 -0.00001 -0.00001 0.00000 -0.00001 2.03493 R9 2.48774 -0.00002 -0.00001 -0.00001 -0.00002 2.48772 R10 2.03513 -0.00001 0.00001 -0.00002 -0.00002 2.03512 R11 2.48699 -0.00002 -0.00002 0.00001 -0.00001 2.48698 R12 2.03071 0.00000 0.00000 0.00001 0.00000 2.03071 R13 2.02838 0.00000 -0.00001 0.00001 0.00000 2.02838 R14 2.02699 0.00001 -0.00001 0.00003 0.00002 2.02701 R15 2.02846 0.00000 0.00000 0.00000 0.00000 2.02846 A1 1.88365 -0.00001 0.00000 -0.00002 -0.00002 1.88363 A2 1.91318 0.00001 -0.00002 -0.00001 -0.00003 1.91315 A3 1.91779 0.00001 -0.00006 0.00004 -0.00002 1.91777 A4 1.90260 0.00000 0.00008 -0.00009 -0.00001 1.90260 A5 1.91062 0.00002 -0.00008 0.00031 0.00023 1.91085 A6 1.93519 -0.00003 0.00007 -0.00022 -0.00015 1.93504 A7 1.90339 0.00000 -0.00003 0.00010 0.00007 1.90346 A8 1.89554 0.00001 0.00002 -0.00007 -0.00005 1.89549 A9 2.00974 -0.00001 -0.00002 -0.00001 -0.00003 2.00972 A10 1.85746 0.00000 0.00005 -0.00005 0.00000 1.85746 A11 1.89278 0.00002 0.00008 0.00004 0.00012 1.89290 A12 1.89904 -0.00001 -0.00010 -0.00002 -0.00011 1.89893 A13 1.99497 0.00002 0.00001 0.00011 0.00011 1.99508 A14 2.21338 -0.00003 0.00002 -0.00014 -0.00012 2.21326 A15 2.07483 0.00001 -0.00002 0.00003 0.00001 2.07484 A16 2.01642 0.00000 0.00003 -0.00003 0.00000 2.01642 A17 2.17753 0.00001 0.00003 0.00000 0.00003 2.17756 A18 2.08912 -0.00001 -0.00005 0.00003 -0.00002 2.08909 A19 2.12616 0.00000 0.00000 -0.00002 -0.00002 2.12614 A20 2.12670 0.00001 -0.00006 0.00011 0.00006 2.12676 A21 2.03032 0.00000 0.00006 -0.00010 -0.00004 2.03028 A22 2.14356 0.00000 0.00000 -0.00001 -0.00001 2.14355 A23 2.11522 0.00000 -0.00004 0.00008 0.00003 2.11525 A24 2.02440 0.00000 0.00005 -0.00007 -0.00002 2.02438 D1 3.10063 0.00000 0.00049 -0.00010 0.00039 3.10101 D2 1.08318 -0.00001 0.00043 -0.00006 0.00038 1.08356 D3 -1.05076 0.00001 0.00056 0.00003 0.00058 -1.05018 D4 -1.12429 -0.00001 0.00053 -0.00018 0.00035 -1.12395 D5 3.14145 -0.00001 0.00047 -0.00014 0.00034 -3.14140 D6 1.00751 0.00001 0.00060 -0.00006 0.00054 1.00805 D7 0.98023 0.00001 0.00053 0.00000 0.00053 0.98076 D8 -1.03721 0.00000 0.00048 0.00004 0.00052 -1.03669 D9 3.11203 0.00002 0.00060 0.00013 0.00073 3.11276 D10 3.03819 0.00000 0.00042 -0.00089 -0.00047 3.03772 D11 -0.11947 0.00001 0.00070 -0.00059 0.00011 -0.11935 D12 0.97245 -0.00001 0.00049 -0.00107 -0.00058 0.97188 D13 -2.18520 0.00000 0.00078 -0.00077 0.00001 -2.18520 D14 -1.12731 -0.00001 0.00040 -0.00102 -0.00062 -1.12793 D15 1.99822 0.00000 0.00068 -0.00072 -0.00004 1.99819 D16 -3.13958 0.00001 -0.00010 -0.00008 -0.00018 -3.13976 D17 0.00457 -0.00001 -0.00045 -0.00024 -0.00069 0.00389 D18 -1.00209 0.00001 -0.00008 0.00008 -0.00001 -1.00209 D19 2.14207 -0.00001 -0.00043 -0.00008 -0.00052 2.14155 D20 1.01154 0.00001 -0.00004 0.00003 0.00000 1.01154 D21 -2.12749 0.00000 -0.00039 -0.00013 -0.00052 -2.12800 D22 -0.00120 0.00000 0.00022 -0.00001 0.00021 -0.00099 D23 3.13971 0.00002 0.00038 0.00015 0.00053 3.14024 D24 -3.14012 -0.00001 -0.00015 -0.00018 -0.00032 -3.14044 D25 0.00079 0.00001 0.00002 -0.00002 -0.00001 0.00078 D26 0.01626 0.00000 -0.00022 -0.00005 -0.00027 0.01599 D27 -3.12772 -0.00002 -0.00034 -0.00036 -0.00069 -3.12841 D28 3.14116 0.00001 0.00008 0.00026 0.00034 3.14150 D29 -0.00281 -0.00001 -0.00005 -0.00005 -0.00009 -0.00290 Item Value Threshold Converged? Maximum Force 0.000035 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000789 0.001800 YES RMS Displacement 0.000340 0.001200 YES Predicted change in Energy=-5.262364D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0839 -DE/DX = 0.0 ! ! R2 R(1,3) 1.0859 -DE/DX = 0.0 ! ! R3 R(1,4) 1.5436 -DE/DX = 0.0 ! ! R4 R(1,9) 1.5098 -DE/DX = 0.0 ! ! R5 R(4,5) 1.0877 -DE/DX = 0.0 ! ! R6 R(4,6) 1.0866 -DE/DX = 0.0 ! ! R7 R(4,7) 1.5132 -DE/DX = 0.0 ! ! R8 R(7,8) 1.0768 -DE/DX = 0.0 ! ! R9 R(7,14) 1.3165 -DE/DX = 0.0 ! ! R10 R(9,10) 1.0769 -DE/DX = 0.0 ! ! R11 R(9,11) 1.3161 -DE/DX = 0.0 ! ! R12 R(11,12) 1.0746 -DE/DX = 0.0 ! ! R13 R(11,13) 1.0734 -DE/DX = 0.0 ! ! R14 R(14,15) 1.0726 -DE/DX = 0.0 ! ! R15 R(14,16) 1.0734 -DE/DX = 0.0 ! ! A1 A(2,1,3) 107.9252 -DE/DX = 0.0 ! ! A2 A(2,1,4) 109.6173 -DE/DX = 0.0 ! ! A3 A(2,1,9) 109.8811 -DE/DX = 0.0 ! ! A4 A(3,1,4) 109.011 -DE/DX = 0.0 ! ! A5 A(3,1,9) 109.4705 -DE/DX = 0.0 ! ! A6 A(4,1,9) 110.8783 -DE/DX = 0.0 ! ! A7 A(1,4,5) 109.0563 -DE/DX = 0.0 ! ! A8 A(1,4,6) 108.6065 -DE/DX = 0.0 ! ! A9 A(1,4,7) 115.1497 -DE/DX = 0.0 ! ! A10 A(5,4,6) 106.4249 -DE/DX = 0.0 ! ! A11 A(5,4,7) 108.4485 -DE/DX = 0.0 ! ! A12 A(6,4,7) 108.8072 -DE/DX = 0.0 ! ! A13 A(4,7,8) 114.3031 -DE/DX = 0.0 ! ! A14 A(4,7,14) 126.8175 -DE/DX = 0.0 ! ! A15 A(8,7,14) 118.8792 -DE/DX = 0.0 ! ! A16 A(1,9,10) 115.5325 -DE/DX = 0.0 ! ! A17 A(1,9,11) 124.7635 -DE/DX = 0.0 ! ! A18 A(10,9,11) 119.6976 -DE/DX = 0.0 ! ! A19 A(9,11,12) 121.8201 -DE/DX = 0.0 ! ! A20 A(9,11,13) 121.851 -DE/DX = 0.0 ! ! A21 A(12,11,13) 116.3287 -DE/DX = 0.0 ! ! A22 A(7,14,15) 122.8172 -DE/DX = 0.0 ! ! A23 A(7,14,16) 121.1932 -DE/DX = 0.0 ! ! A24 A(15,14,16) 115.9896 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 177.6528 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 62.0618 -DE/DX = 0.0 ! ! D3 D(2,1,4,7) -60.2041 -DE/DX = 0.0 ! ! D4 D(3,1,4,5) -64.4172 -DE/DX = 0.0 ! ! D5 D(3,1,4,6) -180.0081 -DE/DX = 0.0 ! ! D6 D(3,1,4,7) 57.726 -DE/DX = 0.0 ! ! D7 D(9,1,4,5) 56.1631 -DE/DX = 0.0 ! ! D8 D(9,1,4,6) -59.4278 -DE/DX = 0.0 ! ! D9 D(9,1,4,7) 178.3062 -DE/DX = 0.0 ! ! D10 D(2,1,9,10) 174.0754 -DE/DX = 0.0 ! ! D11 D(2,1,9,11) -6.8449 -DE/DX = 0.0 ! ! D12 D(3,1,9,10) 55.7174 -DE/DX = 0.0 ! ! D13 D(3,1,9,11) -125.2029 -DE/DX = 0.0 ! ! D14 D(4,1,9,10) -64.59 -DE/DX = 0.0 ! ! D15 D(4,1,9,11) 114.4898 -DE/DX = 0.0 ! ! D16 D(1,4,7,8) -179.8848 -DE/DX = 0.0 ! ! D17 D(1,4,7,14) 0.262 -DE/DX = 0.0 ! ! D18 D(5,4,7,8) -57.4153 -DE/DX = 0.0 ! ! D19 D(5,4,7,14) 122.7315 -DE/DX = 0.0 ! ! D20 D(6,4,7,8) 57.9571 -DE/DX = 0.0 ! ! D21 D(6,4,7,14) -121.896 -DE/DX = 0.0 ! ! D22 D(4,7,14,15) -0.0685 -DE/DX = 0.0 ! ! D23 D(4,7,14,16) 179.8922 -DE/DX = 0.0 ! ! D24 D(8,7,14,15) -179.9157 -DE/DX = 0.0 ! ! D25 D(8,7,14,16) 0.0451 -DE/DX = 0.0 ! ! D26 D(1,9,11,12) 0.9314 -DE/DX = 0.0 ! ! D27 D(1,9,11,13) -179.2049 -DE/DX = 0.0 ! ! D28 D(10,9,11,12) 179.9754 -DE/DX = 0.0 ! ! D29 D(10,9,11,13) -0.1609 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.593675 -1.104302 -0.101622 2 1 0 -1.245009 -2.111357 -0.299176 3 1 0 -1.266417 -0.826991 0.895965 4 6 0 -0.970553 -0.130193 -1.124171 5 1 0 -1.358464 0.869893 -0.943954 6 1 0 -1.301961 -0.413550 -2.119416 7 6 0 0.541247 -0.066598 -1.113106 8 1 0 0.961279 0.618297 -1.830105 9 6 0 -3.101425 -1.060936 -0.166854 10 1 0 -3.551409 -0.123538 0.113521 11 6 0 -3.865059 -2.061982 -0.549978 12 1 0 -3.452406 -3.011671 -0.837352 13 1 0 -4.934175 -1.975564 -0.590571 14 6 0 1.353970 -0.750887 -0.335752 15 1 0 1.004396 -1.450355 0.398481 16 1 0 2.418856 -0.635640 -0.406136 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.083861 0.000000 3 H 1.085900 1.754542 0.000000 4 C 1.543625 2.163552 2.157316 0.000000 5 H 2.159234 3.052288 2.504633 1.087715 0.000000 6 H 2.152609 2.489792 3.043799 1.086570 1.741301 7 C 2.580275 2.834472 2.807527 1.513177 2.124742 8 H 3.533099 3.829159 3.805646 2.188733 2.495950 9 C 1.509783 2.137095 2.133440 2.514629 2.714756 10 H 2.200206 3.072658 2.515602 2.862297 2.629480 11 C 2.505466 2.632490 3.220077 3.526992 3.877387 12 H 2.763012 2.443932 3.543411 3.813762 4.411632 13 H 3.486704 3.703147 4.120856 4.404592 4.583363 14 C 2.977974 2.933753 2.896436 2.531852 3.217784 15 H 2.668301 2.446114 2.406796 2.821653 3.573344 16 H 4.051269 3.951340 3.913223 3.501306 4.101709 6 7 8 9 10 6 H 0.000000 7 C 2.128485 0.000000 8 H 2.504129 1.076845 0.000000 9 C 2.733071 3.892706 4.700190 0.000000 10 H 3.182786 4.272901 4.969139 1.076945 0.000000 11 C 3.427818 4.869723 5.667112 1.316060 2.072721 12 H 3.608093 4.969785 5.800245 2.092396 3.042248 13 H 4.239131 5.822151 6.559035 2.091663 2.416152 14 C 3.217020 1.316453 2.064452 4.469362 4.965697 15 H 3.568480 2.100996 3.041015 4.162814 4.753631 16 H 4.102332 2.085433 2.392608 5.541808 6.014678 11 12 13 14 15 11 C 0.000000 12 H 1.074604 0.000000 13 H 1.073371 1.824844 0.000000 14 C 5.385455 5.335166 6.411360 0.000000 15 H 4.998526 4.881402 6.043236 1.072639 0.000000 16 H 6.445365 6.348480 7.476395 1.073414 1.819853 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 -0.403785 -0.357913 0.283228 2 1 0 -0.330176 -1.127524 -0.476401 3 1 0 -0.083701 -0.788480 1.227335 4 6 0 0.531192 0.816468 -0.076529 5 1 0 0.419234 1.600724 0.668811 6 1 0 0.205313 1.242074 -1.021673 7 6 0 1.998397 0.461493 -0.181439 8 1 0 2.638289 1.290867 -0.430986 9 6 0 -1.834147 0.110272 0.402863 10 1 0 -2.029754 0.805408 1.201821 11 6 0 -2.813248 -0.256936 -0.396219 12 1 0 -2.656327 -0.947919 -1.204113 13 1 0 -3.812698 0.115466 -0.275635 14 6 0 2.537335 -0.726376 -0.003784 15 1 0 1.959874 -1.595442 0.244848 16 1 0 3.595483 -0.877219 -0.102720 --------------------------------------------------------------------- Rotational constants (GHZ): 11.5507174 1.5418388 1.4520396 ********************************************************************** 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 -- -11.17387 -11.17283 -11.16971 -11.16687 -11.15759 Alpha occ. eigenvalues -- -11.15601 -1.10019 -1.05218 -0.97381 -0.87779 Alpha occ. eigenvalues -- -0.76264 -0.74046 -0.65815 -0.64112 -0.60019 Alpha occ. eigenvalues -- -0.59727 -0.56297 -0.50649 -0.50330 -0.48489 Alpha occ. eigenvalues -- -0.46503 -0.36352 -0.36029 Alpha virt. eigenvalues -- 0.19058 0.19466 0.27719 0.29554 0.30168 Alpha virt. eigenvalues -- 0.31642 0.33333 0.34889 0.37020 0.37759 Alpha virt. eigenvalues -- 0.38550 0.40315 0.42086 0.51826 0.52919 Alpha virt. eigenvalues -- 0.60225 0.61153 0.87163 0.89733 0.92708 Alpha virt. eigenvalues -- 0.96654 0.97534 0.99314 1.03592 1.07126 Alpha virt. eigenvalues -- 1.07810 1.09915 1.11736 1.12617 1.13441 Alpha virt. eigenvalues -- 1.17588 1.20394 1.29480 1.33208 1.33785 Alpha virt. eigenvalues -- 1.36370 1.39251 1.39777 1.40965 1.43595 Alpha virt. eigenvalues -- 1.44921 1.49755 1.62187 1.63103 1.67513 Alpha virt. eigenvalues -- 1.73412 1.76180 1.99734 2.08586 2.22871 Alpha virt. eigenvalues -- 2.62215 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.442634 0.391873 0.385757 0.243044 -0.044997 -0.043914 2 H 0.391873 0.492996 -0.024285 -0.042659 0.003087 -0.002021 3 H 0.385757 -0.024285 0.505955 -0.049101 -0.001962 0.003378 4 C 0.243044 -0.042659 -0.049101 5.454873 0.384063 0.381415 5 H -0.044997 0.003087 -0.001962 0.384063 0.515726 -0.027955 6 H -0.043914 -0.002021 0.003378 0.381415 -0.027955 0.503642 7 C -0.065716 -0.000168 0.000399 0.270223 -0.049007 -0.046823 8 H 0.002252 -0.000008 -0.000012 -0.041564 -0.000782 -0.000701 9 C 0.281983 -0.048436 -0.046817 -0.087211 -0.000285 0.000280 10 H -0.040226 0.002179 -0.000628 -0.000212 0.001524 0.000202 11 C -0.080894 0.001749 0.001046 0.000866 0.000221 0.000936 12 H -0.001941 0.002215 0.000060 0.000070 0.000004 0.000070 13 H 0.002644 0.000056 -0.000061 -0.000070 0.000000 -0.000011 14 C -0.004994 0.000925 0.000794 -0.070832 0.001091 0.000885 15 H 0.000926 0.000386 0.000508 -0.002890 0.000055 0.000057 16 H 0.000052 -0.000016 -0.000017 0.002538 -0.000052 -0.000050 7 8 9 10 11 12 1 C -0.065716 0.002252 0.281983 -0.040226 -0.080894 -0.001941 2 H -0.000168 -0.000008 -0.048436 0.002179 0.001749 0.002215 3 H 0.000399 -0.000012 -0.046817 -0.000628 0.001046 0.000060 4 C 0.270223 -0.041564 -0.087211 -0.000212 0.000866 0.000070 5 H -0.049007 -0.000782 -0.000285 0.001524 0.000221 0.000004 6 H -0.046823 -0.000701 0.000280 0.000202 0.000936 0.000070 7 C 5.243187 0.403690 0.003910 -0.000039 -0.000027 -0.000002 8 H 0.403690 0.461682 -0.000037 0.000000 0.000000 0.000000 9 C 0.003910 -0.000037 5.262782 0.398014 0.545336 -0.054686 10 H -0.000039 0.000000 0.398014 0.459684 -0.041036 0.002307 11 C -0.000027 0.000000 0.545336 -0.041036 5.196007 0.399760 12 H -0.000002 0.000000 -0.054686 0.002307 0.399760 0.468375 13 H 0.000001 0.000000 -0.051235 -0.002104 0.395943 -0.021589 14 C 0.546104 -0.044311 -0.000019 0.000000 0.000000 0.000000 15 H -0.051093 0.002226 0.000034 0.000000 -0.000001 0.000000 16 H -0.051180 -0.002687 0.000000 0.000000 0.000000 0.000000 13 14 15 16 1 C 0.002644 -0.004994 0.000926 0.000052 2 H 0.000056 0.000925 0.000386 -0.000016 3 H -0.000061 0.000794 0.000508 -0.000017 4 C -0.000070 -0.070832 -0.002890 0.002538 5 H 0.000000 0.001091 0.000055 -0.000052 6 H -0.000011 0.000885 0.000057 -0.000050 7 C 0.000001 0.546104 -0.051093 -0.051180 8 H 0.000000 -0.044311 0.002226 -0.002687 9 C -0.051235 -0.000019 0.000034 0.000000 10 H -0.002104 0.000000 0.000000 0.000000 11 C 0.395943 0.000000 -0.000001 0.000000 12 H -0.021589 0.000000 0.000000 0.000000 13 H 0.466401 0.000000 0.000000 0.000000 14 C 0.000000 5.208893 0.398953 0.397241 15 H 0.000000 0.398953 0.464362 -0.022202 16 H 0.000000 0.397241 -0.022202 0.465270 Mulliken atomic charges: 1 1 C -0.468483 2 H 0.222127 3 H 0.224987 4 C -0.442553 5 H 0.219269 6 H 0.230610 7 C -0.203459 8 H 0.220252 9 C -0.203613 10 H 0.220334 11 C -0.419906 12 H 0.205358 13 H 0.210026 14 C -0.434731 15 H 0.208679 16 H 0.211103 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.021370 4 C 0.007327 7 C 0.016793 9 C 0.016721 11 C -0.004521 14 C -0.014949 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 851.0498 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0282 Y= 0.2911 Z= 0.0426 Tot= 0.2956 Quadrupole moment (field-independent basis, Debye-Ang): XX= -38.4146 YY= -38.1412 ZZ= -40.2048 XY= -0.2815 XZ= -0.0041 YZ= 0.8482 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= 0.5056 YY= 0.7790 ZZ= -1.2846 XY= -0.2815 XZ= -0.0041 YZ= 0.8482 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.5997 YYY= 0.0923 ZZZ= 0.7275 XYY= 4.5089 XXY= 2.5094 XXZ= -3.7613 XZZ= -4.2717 YZZ= 0.6313 YYZ= -0.0378 XYZ= -5.0292 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -892.0976 YYYY= -142.4252 ZZZZ= -81.5302 XXXY= -13.3017 XXXZ= 0.6458 YYYX= -0.3578 YYYZ= 1.4726 ZZZX= 1.0814 ZZZY= 1.8015 XXYY= -182.6249 XXZZ= -185.1394 YYZZ= -35.7188 XXYZ= 5.6876 YYXZ= 0.7681 ZZXY= 1.9115 N-N= 2.153676547844D+02 E-N=-9.689026279551D+02 KE= 2.312797180044D+02 1|1|UNPC-CH-LAPTOP-01|FOpt|RHF|3-21G|C6H10|KMT07|11-Feb-2010|0||# opt hf/3-21g geom=connectivity||khaiming_react_anti4||0,1|C,-1.5936751599, -1.1043021577,-0.1016224999|H,-1.2450088047,-2.1113571415,-0.299176324 4|H,-1.2664169909,-0.8269910684,0.8959646718|C,-0.9705528106,-0.130192 602,-1.1241714348|H,-1.3584636357,0.8698929915,-0.9439537655|H,-1.3019 607795,-0.4135500017,-2.1194155277|C,0.541246897,-0.0665981095,-1.1131 057921|H,0.9612787978,0.618296947,-1.8301046149|C,-3.101424934,-1.0609 362622,-0.1668539305|H,-3.5514085912,-0.123537884,0.113520751|C,-3.865 0589904,-2.0619821606,-0.5499780114|H,-3.4524064387,-3.0116711064,-0.8 373515099|H,-4.9341749803,-1.9755643505,-0.5905711029|C,1.3539697512,- 0.7508869538,-0.3357516902|H,1.0043964157,-1.4503548214,0.398481232|H, 2.4188558543,-0.6356397688,-0.4061359905||Version=IA32W-G09RevA.02|Sta te=1-A|HF=-231.6909705|RMSD=2.885e-009|RMSF=2.131e-005|Dipole=-0.02122 5,0.1021182,-0.0514326|Quadrupole=0.5163592,0.5468826,-1.0632419,-0.25 39645,0.1435062,-0.4502188|PG=C01 [X(C6H10)]||@ MICRO CREDO - NEVER TRUST A COMPUTER BIGGER BIGGER THAN YOU CAN LIFT. Job cpu time: 0 days 0 hours 2 minutes 18.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Thu Feb 11 12:23:37 2010.