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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 12-Feb-2010 ****************************************** %chk=F:\3rd Year Computational Lab\Module 3\Cope Rearrangement\Chair and Boat\kh aiming_chair_ts_modredundant_opt+freq.chk ------------------------------------------------------- # opt=(ts,modredundant) freq hf/3-21g geom=connectivity ------------------------------------------------------- 1/5=1,18=120,38=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; 1/5=1,18=20/3(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; 1/5=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; --------------------------------------- khaiming_chair_ts_modredundant_opt+freq --------------------------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.44542 -0.00488 -0.3083 H 1.80599 -0.00107 -1.32208 C 1.09785 -1.20617 0.25293 C 1.07039 1.21086 0.25344 H 0.89691 -1.27407 1.30403 H 1.36884 -2.12934 -0.22409 H 0.91462 1.27581 1.31334 H 1.36777 2.12966 -0.21708 C -1.44535 -0.00487 0.30831 H -1.80573 -0.00105 1.32216 C -1.07041 1.21088 -0.25346 C -1.0979 -1.20617 -0.25295 H -0.91476 1.27586 -1.31337 H -1.36774 2.12966 0.21713 H -0.89709 -1.27411 -1.30407 H -1.36885 -2.12932 0.22415 The following ModRedundant input section has been read: B 4 11 D B 3 12 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3707 estimate D2E/DX2 ! ! R3 R(1,4) 1.3908 estimate D2E/DX2 ! ! R4 R(1,11) 2.7947 estimate D2E/DX2 ! ! R5 R(1,12) 2.8133 estimate D2E/DX2 ! ! R6 R(1,15) 2.8443 estimate D2E/DX2 ! ! R7 R(3,5) 1.0723 estimate D2E/DX2 ! ! R8 R(3,6) 1.0739 estimate D2E/DX2 ! ! R9 R(3,9) 2.8132 estimate D2E/DX2 ! ! R10 R(3,12) 2.2533 calc D2E/DXDY, step= 0.0026 ! ! R11 R(3,15) 2.5315 estimate D2E/DX2 ! ! R12 R(3,16) 2.6339 estimate D2E/DX2 ! ! R13 R(4,7) 1.0732 estimate D2E/DX2 ! ! R14 R(4,8) 1.0743 estimate D2E/DX2 ! ! R15 R(4,9) 2.7946 estimate D2E/DX2 ! ! R16 R(4,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R17 R(4,13) 2.5298 estimate D2E/DX2 ! ! R18 R(4,14) 2.6058 estimate D2E/DX2 ! ! R19 R(5,9) 2.844 estimate D2E/DX2 ! ! R20 R(5,12) 2.5314 estimate D2E/DX2 ! ! R21 R(6,12) 2.634 estimate D2E/DX2 ! ! R22 R(7,11) 2.5297 estimate D2E/DX2 ! ! R23 R(8,11) 2.6058 estimate D2E/DX2 ! ! R24 R(9,10) 1.076 estimate D2E/DX2 ! ! R25 R(9,11) 1.3908 estimate D2E/DX2 ! ! R26 R(9,12) 1.3707 estimate D2E/DX2 ! ! R27 R(11,13) 1.0733 estimate D2E/DX2 ! ! R28 R(11,14) 1.0743 estimate D2E/DX2 ! ! R29 R(12,15) 1.0723 estimate D2E/DX2 ! ! R30 R(12,16) 1.0739 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.2843 estimate D2E/DX2 ! ! A2 A(2,1,4) 117.8924 estimate D2E/DX2 ! ! A3 A(3,1,4) 122.1644 estimate D2E/DX2 ! ! A4 A(1,3,5) 120.2895 estimate D2E/DX2 ! ! A5 A(1,3,6) 120.4996 estimate D2E/DX2 ! ! A6 A(5,3,6) 115.3581 estimate D2E/DX2 ! ! A7 A(1,4,7) 119.4008 estimate D2E/DX2 ! ! A8 A(1,4,8) 119.7423 estimate D2E/DX2 ! ! A9 A(7,4,8) 114.8961 estimate D2E/DX2 ! ! A10 A(10,9,11) 117.8906 estimate D2E/DX2 ! ! A11 A(10,9,12) 118.2826 estimate D2E/DX2 ! ! A12 A(11,9,12) 122.1674 estimate D2E/DX2 ! ! A13 A(9,11,13) 119.4019 estimate D2E/DX2 ! ! A14 A(9,11,14) 119.7417 estimate D2E/DX2 ! ! A15 A(13,11,14) 114.8963 estimate D2E/DX2 ! ! A16 A(9,12,15) 120.2906 estimate D2E/DX2 ! ! A17 A(9,12,16) 120.4991 estimate D2E/DX2 ! ! A18 A(15,12,16) 115.3582 estimate D2E/DX2 ! ! D1 D(2,1,3,5) 169.4686 estimate D2E/DX2 ! ! D2 D(2,1,3,6) 12.5877 estimate D2E/DX2 ! ! D3 D(4,1,3,5) -25.5284 estimate D2E/DX2 ! ! D4 D(4,1,3,6) 177.5907 estimate D2E/DX2 ! ! D5 D(2,1,4,7) -166.659 estimate D2E/DX2 ! ! D6 D(2,1,4,8) -15.1993 estimate D2E/DX2 ! ! D7 D(3,1,4,7) 28.282 estimate D2E/DX2 ! ! D8 D(3,1,4,8) 179.7418 estimate D2E/DX2 ! ! D9 D(10,9,11,13) -166.6638 estimate D2E/DX2 ! ! D10 D(10,9,11,14) -15.2025 estimate D2E/DX2 ! ! D11 D(12,9,11,13) 28.2797 estimate D2E/DX2 ! ! D12 D(12,9,11,14) 179.7411 estimate D2E/DX2 ! ! D13 D(10,9,12,15) 169.4729 estimate D2E/DX2 ! ! D14 D(10,9,12,16) 12.5901 estimate D2E/DX2 ! ! D15 D(11,9,12,15) -25.5266 estimate D2E/DX2 ! ! D16 D(11,9,12,16) 177.5907 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 74 maximum allowed number of steps= 100. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445415 -0.004884 -0.308298 2 1 0 1.805992 -0.001068 -1.322078 3 6 0 1.097851 -1.206165 0.252934 4 6 0 1.070395 1.210860 0.253441 5 1 0 0.896913 -1.274069 1.304033 6 1 0 1.368838 -2.129343 -0.224093 7 1 0 0.914623 1.275805 1.313336 8 1 0 1.367774 2.129658 -0.217083 9 6 0 -1.445346 -0.004867 0.308309 10 1 0 -1.805727 -0.001046 1.322156 11 6 0 -1.070411 1.210883 -0.253456 12 6 0 -1.097901 -1.206166 -0.252947 13 1 0 -0.914758 1.275863 -1.313370 14 1 0 -1.367735 2.129664 0.217133 15 1 0 -0.897090 -1.274112 -1.304072 16 1 0 -1.368846 -2.129319 0.224147 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 C 1.370715 2.105797 0.000000 4 C 1.390764 2.119465 2.417181 0.000000 5 H 2.123981 3.056699 1.072286 2.703463 0.000000 6 H 2.127505 2.434384 1.073892 3.387338 1.813663 7 H 2.133448 3.061102 2.705218 1.073247 2.549953 8 H 2.137900 2.439886 3.379570 1.074252 3.757774 9 C 2.955792 3.637220 2.813189 2.794629 2.844032 10 H 3.637076 4.476213 3.320589 3.298930 2.987504 11 C 2.794724 3.299163 3.286323 2.199999 3.531448 12 C 2.813290 3.320827 2.253274 3.286327 2.531419 13 H 2.867212 3.005514 3.558703 2.529813 4.078616 14 H 3.570181 4.120890 4.148271 2.605762 4.230294 15 H 2.844264 2.987912 2.531536 3.531562 3.165543 16 H 3.566060 4.123088 2.633939 4.136127 2.651654 6 7 8 9 10 6 H 0.000000 7 H 3.763646 0.000000 8 H 4.259007 1.810136 0.000000 9 C 3.566017 2.866994 3.570137 0.000000 10 H 4.122911 3.005117 4.120712 1.076000 0.000000 11 C 4.136171 2.529706 2.605805 1.390757 2.119437 12 C 2.633988 3.558606 4.148320 1.370709 2.105773 13 H 4.242260 3.200971 2.672221 2.133456 3.061097 14 H 5.081600 2.672058 2.769758 2.137887 2.439844 15 H 2.651831 4.078628 4.230462 2.123991 3.056696 16 H 2.774136 4.242103 5.081600 2.127494 2.434345 11 12 13 14 15 11 C 0.000000 12 C 2.417205 0.000000 13 H 1.073251 2.705273 0.000000 14 H 1.074251 3.379578 1.810139 0.000000 15 H 2.703523 1.072290 2.550054 3.757827 0.000000 16 H 3.387347 1.073892 3.763698 4.258989 1.813667 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445415 -0.004884 -0.308298 2 1 0 1.805992 -0.001068 -1.322078 3 6 0 1.097851 -1.206165 0.252934 4 6 0 1.070395 1.210860 0.253441 5 1 0 0.896913 -1.274069 1.304033 6 1 0 1.368838 -2.129343 -0.224093 7 1 0 0.914623 1.275805 1.313336 8 1 0 1.367774 2.129658 -0.217083 9 6 0 -1.445346 -0.004867 0.308309 10 1 0 -1.805727 -0.001046 1.322156 11 6 0 -1.070411 1.210883 -0.253456 12 6 0 -1.097901 -1.206166 -0.252947 13 1 0 -0.914758 1.275863 -1.313370 14 1 0 -1.367735 2.129664 0.217133 15 1 0 -0.897090 -1.274112 -1.304072 16 1 0 -1.368846 -2.129319 0.224147 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5567381 3.6104474 2.3082150 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 227.1063745034 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) = -231.614351908 A.U. after 12 cycles Convg = 0.3314D-08 -V/T = 2.0022 ********************************************************************** 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 -- -11.17227 -11.17156 -11.16809 -11.16734 -11.15340 Alpha occ. eigenvalues -- -11.15338 -1.08818 -1.04039 -0.93829 -0.88039 Alpha occ. eigenvalues -- -0.75737 -0.74716 -0.65292 -0.63762 -0.60290 Alpha occ. eigenvalues -- -0.57968 -0.52971 -0.51387 -0.50339 -0.49526 Alpha occ. eigenvalues -- -0.47898 -0.30597 -0.29646 Alpha virt. eigenvalues -- 0.15228 0.17228 0.28202 0.28799 0.31376 Alpha virt. eigenvalues -- 0.31715 0.32699 0.32968 0.37669 0.38202 Alpha virt. eigenvalues -- 0.38732 0.38772 0.41707 0.53978 0.54007 Alpha virt. eigenvalues -- 0.58357 0.58789 0.87337 0.87898 0.88717 Alpha virt. eigenvalues -- 0.93182 0.98320 0.99965 1.05866 1.07065 Alpha virt. eigenvalues -- 1.07144 1.08145 1.11416 1.13393 1.17913 Alpha virt. eigenvalues -- 1.23951 1.30045 1.30439 1.31689 1.33987 Alpha virt. eigenvalues -- 1.34798 1.38076 1.40338 1.40929 1.43307 Alpha virt. eigenvalues -- 1.46186 1.51336 1.60675 1.64290 1.66054 Alpha virt. eigenvalues -- 1.75656 1.85377 1.96788 2.22422 2.25785 Alpha virt. eigenvalues -- 2.64456 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.269620 0.405624 0.457784 0.424336 -0.052061 -0.046810 2 H 0.405624 0.463534 -0.041120 -0.040282 0.002198 -0.002117 3 C 0.457784 -0.041120 5.296140 -0.105001 0.398351 0.390729 4 C 0.424336 -0.040282 -0.105001 5.296303 0.000452 0.002982 5 H -0.052061 0.002198 0.398351 0.000452 0.467172 -0.023417 6 H -0.046810 -0.002117 0.390729 0.002982 -0.023417 0.469528 7 H -0.051641 0.002168 0.000709 0.395805 0.001806 -0.000014 8 H -0.045824 -0.002103 0.003059 0.389099 -0.000012 -0.000057 9 C -0.036287 0.000025 -0.032264 -0.035635 -0.003605 0.000429 10 H 0.000026 0.000003 0.000064 0.000192 0.000256 -0.000006 11 C -0.035625 0.000192 -0.016320 0.119537 0.000291 0.000105 12 C -0.032254 0.000064 0.073497 -0.016320 -0.010064 -0.004928 13 H -0.003203 0.000241 0.000307 -0.011555 0.000003 -0.000004 14 H 0.000493 -0.000007 0.000121 -0.007269 -0.000005 0.000000 15 H -0.003601 0.000256 -0.010058 0.000291 0.000468 -0.000228 16 H 0.000429 -0.000006 -0.004929 0.000105 -0.000228 -0.000051 7 8 9 10 11 12 1 C -0.051641 -0.045824 -0.036287 0.000026 -0.035625 -0.032254 2 H 0.002168 -0.002103 0.000025 0.000003 0.000192 0.000064 3 C 0.000709 0.003059 -0.032264 0.000064 -0.016320 0.073497 4 C 0.395805 0.389099 -0.035635 0.000192 0.119537 -0.016320 5 H 0.001806 -0.000012 -0.003605 0.000256 0.000291 -0.010064 6 H -0.000014 -0.000057 0.000429 -0.000006 0.000105 -0.004928 7 H 0.471237 -0.023691 -0.003205 0.000241 -0.011561 0.000308 8 H -0.023691 0.472399 0.000493 -0.000007 -0.007268 0.000121 9 C -0.003205 0.000493 5.269628 0.405625 0.424335 0.457786 10 H 0.000241 -0.000007 0.405625 0.463545 -0.040287 -0.041124 11 C -0.011561 -0.007268 0.424335 -0.040287 5.296304 -0.104993 12 C 0.000308 0.000121 0.457786 -0.041124 -0.104993 5.296141 13 H 0.000486 -0.000188 -0.051638 0.002168 0.395803 0.000709 14 H -0.000188 -0.000002 -0.045827 -0.002103 0.389099 0.003059 15 H 0.000003 -0.000005 -0.052058 0.002198 0.000452 0.398348 16 H -0.000004 0.000000 -0.046813 -0.002117 0.002982 0.390729 13 14 15 16 1 C -0.003203 0.000493 -0.003601 0.000429 2 H 0.000241 -0.000007 0.000256 -0.000006 3 C 0.000307 0.000121 -0.010058 -0.004929 4 C -0.011555 -0.007269 0.000291 0.000105 5 H 0.000003 -0.000005 0.000468 -0.000228 6 H -0.000004 0.000000 -0.000228 -0.000051 7 H 0.000486 -0.000188 0.000003 -0.000004 8 H -0.000188 -0.000002 -0.000005 0.000000 9 C -0.051638 -0.045827 -0.052058 -0.046813 10 H 0.002168 -0.002103 0.002198 -0.002117 11 C 0.395803 0.389099 0.000452 0.002982 12 C 0.000709 0.003059 0.398348 0.390729 13 H 0.471230 -0.023691 0.001806 -0.000014 14 H -0.023691 0.472401 -0.000012 -0.000057 15 H 0.001806 -0.000012 0.467165 -0.023417 16 H -0.000014 -0.000057 -0.023417 0.469529 Mulliken atomic charges: 1 1 C -0.251007 2 H 0.211329 3 C -0.411069 4 C -0.413037 5 H 0.218396 6 H 0.213860 7 H 0.217543 8 H 0.213985 9 C -0.250989 10 H 0.211325 11 C -0.413044 12 C -0.411077 13 H 0.217541 14 H 0.213988 15 H 0.218394 16 H 0.213863 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.039678 3 C 0.021187 4 C 0.018490 9 C -0.039664 11 C 0.018484 12 C 0.021180 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 598.7457 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0017 Z= 0.0000 Tot= 0.0017 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9033 YY= -35.6324 ZZ= -36.5804 XY= 0.0000 XZ= -1.8985 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.1979 YY= 3.0730 ZZ= 2.1249 XY= 0.0000 XZ= -1.8985 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0015 YYY= -0.4368 ZZZ= 0.0000 XYY= -0.0001 XXY= 0.4716 XXZ= -0.0016 XZZ= -0.0006 YZZ= -0.0359 YYZ= 0.0001 XYZ= 0.1059 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -447.9374 YYYY= -307.8955 ZZZZ= -87.1653 XXXY= 0.0003 XXXZ= -13.6838 YYYX= 0.0001 YYYZ= 0.0001 ZZZX= -2.6037 ZZZY= 0.0001 XXYY= -117.2224 XXZZ= -79.6142 YYZZ= -68.7784 XXYZ= 0.0001 YYXZ= -4.1514 ZZXY= 0.0000 N-N= 2.271063745034D+02 E-N=-9.924740786142D+02 KE= 2.311017876378D+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 0.000030644 -0.000058943 -0.000016001 2 1 -0.000005234 0.000000628 -0.000000170 3 6 -0.005357167 -0.000002212 -0.001247085 4 6 -0.019373430 0.000046129 -0.004573073 5 1 -0.000001546 -0.000003851 0.000003924 6 1 -0.000006450 -0.000001622 0.000008462 7 1 0.000021506 0.000010414 0.000011245 8 1 0.000002105 0.000009659 0.000009225 9 6 -0.000040529 -0.000059822 0.000017798 10 1 0.000000269 0.000000454 0.000001590 11 6 0.019378947 0.000044945 0.004568819 12 6 0.005362873 -0.000000870 0.001243320 13 1 -0.000019001 0.000008859 -0.000008917 14 1 -0.000002613 0.000010401 -0.000009292 15 1 0.000003763 -0.000002066 -0.000001208 16 1 0.000005864 -0.000002102 -0.000008638 ------------------------------------------------------------------- Cartesian Forces: Max 0.019378947 RMS 0.004216133 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006036663 RMS 0.001419206 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00020144 RMS(Int)= 0.00052180 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00052180 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445337 -0.004813 -0.308376 2 1 0 1.805974 -0.000949 -1.322135 3 6 0 1.097467 -1.206272 0.252814 4 6 0 1.070391 1.210940 0.253487 5 1 0 0.896883 -1.274158 1.304139 6 1 0 1.368859 -2.129483 -0.224315 7 1 0 0.914547 1.275770 1.313382 8 1 0 1.367823 2.129760 -0.216893 9 6 0 -1.445268 -0.004797 0.308387 10 1 0 -1.805709 -0.000927 1.322213 11 6 0 -1.070408 1.210963 -0.253502 12 6 0 -1.097517 -1.206272 -0.252827 13 1 0 -0.914683 1.275828 -1.313416 14 1 0 -1.367784 2.129766 0.216944 15 1 0 -0.897060 -1.274200 -1.304179 16 1 0 -1.368866 -2.129460 0.224369 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 C 1.370930 2.106002 0.000000 4 C 1.390802 2.119514 2.417363 0.000000 5 H 2.124204 3.056930 1.072440 2.703643 0.000000 6 H 2.127707 2.434529 1.074069 3.387595 1.813978 7 H 2.133479 3.061144 2.705327 1.073251 2.550005 8 H 2.137938 2.439970 3.379766 1.074222 3.757922 9 C 2.955671 3.637195 2.812851 2.794560 2.844023 10 H 3.637050 4.476251 3.320377 3.298900 2.987548 11 C 2.794655 3.299133 3.286192 2.200013 3.531615 12 C 2.812952 3.320614 2.252472 3.286197 2.531084 13 H 2.867027 3.005363 3.558461 2.529805 4.078700 14 H 3.570160 4.120856 4.148240 2.605816 4.230532 15 H 2.844256 2.987956 2.531201 3.531729 3.165684 16 H 3.566186 4.123329 2.633607 4.136314 2.651615 6 7 8 9 10 6 H 0.000000 7 H 3.763862 0.000000 8 H 4.259249 1.810111 0.000000 9 C 3.566143 2.866809 3.570116 0.000000 10 H 4.123152 3.004967 4.120677 1.076000 0.000000 11 C 4.136358 2.529699 2.605859 1.390795 2.119487 12 C 2.633656 3.558363 4.148289 1.370925 2.105978 13 H 4.242269 3.200961 2.672339 2.133487 3.061139 14 H 5.081843 2.672176 2.769795 2.137925 2.439928 15 H 2.651793 4.078713 4.230701 2.124214 3.056927 16 H 2.774249 4.242112 5.081843 2.127696 2.434490 11 12 13 14 15 11 C 0.000000 12 C 2.417387 0.000000 13 H 1.073255 2.705383 0.000000 14 H 1.074221 3.379775 1.810114 0.000000 15 H 2.703702 1.072445 2.550106 3.757976 0.000000 16 H 3.387604 1.074068 3.763914 4.259232 1.813982 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445337 -0.004823 -0.308376 2 1 0 1.805974 -0.000959 -1.322135 3 6 0 1.097467 -1.206281 0.252814 4 6 0 1.070391 1.210930 0.253487 5 1 0 0.896883 -1.274167 1.304139 6 1 0 1.368859 -2.129493 -0.224315 7 1 0 0.914547 1.275760 1.313382 8 1 0 1.367824 2.129750 -0.216893 9 6 0 -1.445268 -0.004806 0.308387 10 1 0 -1.805709 -0.000937 1.322213 11 6 0 -1.070408 1.210953 -0.253502 12 6 0 -1.097517 -1.206281 -0.252827 13 1 0 -0.914683 1.275818 -1.313416 14 1 0 -1.367784 2.129756 0.216944 15 1 0 -0.897060 -1.274210 -1.304179 16 1 0 -1.368866 -2.129469 0.224369 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5561349 3.6110808 2.3083520 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 227.1030068980 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) = -231.614359622 A.U. after 8 cycles Convg = 0.8783D-08 -V/T = 2.0022 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 -0.000010367 -0.000017077 0.000080100 2 1 -0.000010448 -0.000003876 0.000001981 3 6 -0.005374172 -0.000007160 -0.001253558 4 6 -0.019249823 -0.000099928 -0.004589544 5 1 0.000026252 -0.000009228 -0.000110379 6 1 -0.000052707 0.000101731 0.000077452 7 1 0.000009796 0.000009536 0.000003874 8 1 0.000000765 0.000026199 -0.000009683 9 6 0.000000451 -0.000017949 -0.000078297 10 1 0.000005482 -0.000004050 -0.000000559 11 6 0.019255346 -0.000101108 0.004585290 12 6 0.005379898 -0.000005826 0.001249753 13 1 -0.000007293 0.000007981 -0.000001546 14 1 -0.000001269 0.000026941 0.000009617 15 1 -0.000024018 -0.000007433 0.000113127 16 1 0.000052107 0.000101246 -0.000077626 ------------------------------------------------------------------- Cartesian Forces: Max 0.019255346 RMS 0.004194419 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.005983220 RMS 0.001405552 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018448 RMS(Int)= 0.00052126 Iteration 2 RMS(Cart)= 0.00000011 RMS(Int)= 0.00052126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445340 -0.004921 -0.308349 2 1 0 1.805970 -0.001102 -1.322110 3 6 0 1.097856 -1.206261 0.252943 4 6 0 1.069998 1.210984 0.253366 5 1 0 0.896895 -1.274171 1.304048 6 1 0 1.368909 -2.129414 -0.224017 7 1 0 0.914560 1.275863 1.313476 8 1 0 1.367804 2.129818 -0.217242 9 6 0 -1.445270 -0.004904 0.308360 10 1 0 -1.805705 -0.001080 1.322189 11 6 0 -1.070015 1.211007 -0.253381 12 6 0 -1.097906 -1.206262 -0.252957 13 1 0 -0.914696 1.275921 -1.313510 14 1 0 -1.367765 2.129824 0.217293 15 1 0 -0.897072 -1.274214 -1.304088 16 1 0 -1.368917 -2.129391 0.224072 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076002 0.000000 3 C 1.370771 2.105855 0.000000 4 C 1.390981 2.119653 2.417406 0.000000 5 H 2.124056 3.056768 1.072296 2.703682 0.000000 6 H 2.127540 2.434449 1.073859 3.387551 1.813622 7 H 2.133648 3.061301 2.705415 1.073408 2.550113 8 H 2.138088 2.439988 3.379847 1.074437 3.758087 9 C 2.955665 3.637171 2.813152 2.794277 2.843971 10 H 3.637026 4.476216 3.320604 3.298659 2.987496 11 C 2.794372 3.298891 3.286216 2.199193 3.531350 12 C 2.813252 3.320842 2.253288 3.286221 2.531424 13 H 2.867171 3.005475 3.558844 2.529491 4.078780 14 H 3.570293 4.121067 4.148496 2.605428 4.230473 15 H 2.844203 2.987905 2.531541 3.531464 3.165548 16 H 3.566074 4.123129 2.634002 4.136093 2.651726 6 7 8 9 10 6 H 0.000000 7 H 3.763805 0.000000 8 H 4.259237 1.810460 0.000000 9 C 3.566031 2.866954 3.570249 0.000000 10 H 4.122952 3.005079 4.120889 1.076000 0.000000 11 C 4.136137 2.529385 2.605471 1.390974 2.119625 12 C 2.634051 3.558746 4.148545 1.370766 2.105831 13 H 4.242423 3.201130 2.672218 2.133656 3.061296 14 H 5.081855 2.672055 2.769866 2.138075 2.439946 15 H 2.651903 4.078792 4.230642 2.124067 3.056765 16 H 2.774252 4.242266 5.081855 2.127528 2.434410 11 12 13 14 15 11 C 0.000000 12 C 2.417429 0.000000 13 H 1.073411 2.705470 0.000000 14 H 1.074436 3.379856 1.810463 0.000000 15 H 2.703742 1.072301 2.550214 3.758141 0.000000 16 H 3.387560 1.073858 3.763857 4.259220 1.813625 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445340 -0.004919 -0.308349 2 1 0 1.805970 -0.001100 -1.322110 3 6 0 1.097856 -1.206259 0.252943 4 6 0 1.069998 1.210986 0.253366 5 1 0 0.896895 -1.274169 1.304048 6 1 0 1.368909 -2.129412 -0.224017 7 1 0 0.914560 1.275865 1.313476 8 1 0 1.367804 2.129820 -0.217242 9 6 0 -1.445270 -0.004902 0.308360 10 1 0 -1.805705 -0.001078 1.322189 11 6 0 -1.070015 1.211009 -0.253381 12 6 0 -1.097906 -1.206260 -0.252957 13 1 0 -0.914696 1.275923 -1.313510 14 1 0 -1.367765 2.129826 0.217293 15 1 0 -0.897072 -1.274212 -1.304088 16 1 0 -1.368917 -2.129389 0.224072 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5560510 3.6110716 2.3083182 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 227.1020611949 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) = -231.614382006 A.U. after 9 cycles Convg = 0.1737D-08 -V/T = 2.0022 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 -0.000011262 -0.000136722 0.000073168 2 1 -0.000008767 0.000002311 0.000001771 3 6 -0.005233464 0.000161599 -0.001265737 4 6 -0.019401538 0.000068741 -0.004571014 5 1 -0.000013969 0.000002891 -0.000008792 6 1 -0.000006389 -0.000021422 -0.000012867 7 1 0.000044880 0.000019345 -0.000105621 8 1 -0.000045980 -0.000096538 0.000082089 9 6 0.000001346 -0.000137605 -0.000071364 10 1 0.000003803 0.000002137 -0.000000349 11 6 0.019407071 0.000067562 0.004566725 12 6 0.005239181 0.000162937 0.001261967 13 1 -0.000042357 0.000017784 0.000107976 14 1 0.000045456 -0.000095794 -0.000082156 15 1 0.000016185 0.000004677 0.000011511 16 1 0.000005806 -0.000021902 0.000012692 ------------------------------------------------------------------- Cartesian Forces: Max 0.019407071 RMS 0.004215576 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006002004 RMS 0.001408717 Search for a saddle point. Step number 1 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.03927 0.00052 0.01647 0.01788 0.02007 Eigenvalues --- 0.02022 0.02048 0.02064 0.02273 0.02310 Eigenvalues --- 0.02396 0.02411 0.02529 0.02534 0.02588 Eigenvalues --- 0.02847 0.11108 0.13917 0.14152 0.14972 Eigenvalues --- 0.15241 0.15386 0.15551 0.15736 0.15772 Eigenvalues --- 0.15801 0.16134 0.19230 0.32857 0.33173 Eigenvalues --- 0.33890 0.33961 0.34385 0.35166 0.36121 Eigenvalues --- 0.36473 0.36482 0.36709 0.43209 0.44492 Eigenvalues --- 0.45424 0.475751000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R10 R21 R12 R23 1 0.38842 -0.36071 -0.21908 -0.21907 0.21902 R18 D10 D6 D12 D8 1 0.21901 0.16443 0.16442 0.16229 0.16228 RFO step: Lambda0=8.270752238D-04 Lambda=-7.97519774D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.314 Iteration 1 RMS(Cart)= 0.01625957 RMS(Int)= 0.00040007 Iteration 2 RMS(Cart)= 0.00032984 RMS(Int)= 0.00027613 Iteration 3 RMS(Cart)= 0.00000014 RMS(Int)= 0.00027613 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03335 0.00000 0.00000 -0.00123 -0.00123 2.03211 R2 2.59028 0.00088 0.00000 0.00526 0.00520 2.59548 R3 2.62816 0.00177 0.00000 -0.00537 -0.00541 2.62275 R4 5.28126 -0.00277 0.00000 -0.03814 -0.03800 5.24327 R5 5.31635 -0.00099 0.00000 -0.05494 -0.05510 5.26124 R6 5.37488 -0.00048 0.00000 -0.01678 -0.01655 5.35833 R7 2.02633 0.00041 0.00000 -0.00111 -0.00114 2.02519 R8 2.02936 0.00011 0.00000 0.00044 0.00044 2.02980 R9 5.31616 -0.00099 0.00000 -0.05491 -0.05507 5.26108 R10 4.25807 -0.00156 0.00000 -0.11925 -0.11933 4.13874 R11 4.78391 -0.00065 0.00000 -0.06329 -0.06335 4.72056 R12 4.97742 -0.00022 0.00000 -0.08255 -0.08254 4.89488 R13 2.02814 0.00122 0.00000 0.00021 0.00023 2.02838 R14 2.03004 0.00134 0.00000 0.00102 0.00104 2.03109 R15 5.28108 -0.00277 0.00000 -0.03808 -0.03794 5.24315 R16 4.15740 -0.00604 0.00000 -0.07986 -0.07991 4.07749 R17 4.78065 -0.00242 0.00000 -0.06519 -0.06524 4.71542 R18 4.92418 -0.00240 0.00000 -0.05629 -0.05633 4.86785 R19 5.37444 -0.00048 0.00000 -0.01671 -0.01648 5.35797 R20 4.78369 -0.00065 0.00000 -0.06325 -0.06331 4.72038 R21 4.97752 -0.00022 0.00000 -0.08259 -0.08258 4.89494 R22 4.78045 -0.00242 0.00000 -0.06512 -0.06517 4.71528 R23 4.92426 -0.00240 0.00000 -0.05631 -0.05634 4.86791 R24 2.03334 0.00000 0.00000 -0.00123 -0.00123 2.03211 R25 2.62815 0.00178 0.00000 -0.00537 -0.00541 2.62274 R26 2.59027 0.00088 0.00000 0.00526 0.00520 2.59547 R27 2.02815 0.00122 0.00000 0.00021 0.00023 2.02838 R28 2.03004 0.00134 0.00000 0.00102 0.00104 2.03108 R29 2.02633 0.00041 0.00000 -0.00111 -0.00114 2.02520 R30 2.02936 0.00011 0.00000 0.00044 0.00044 2.02980 A1 2.06445 0.00007 0.00000 0.00181 0.00157 2.06602 A2 2.05761 -0.00002 0.00000 0.00428 0.00404 2.06165 A3 2.13217 -0.00015 0.00000 -0.01564 -0.01598 2.11619 A4 2.09945 -0.00008 0.00000 -0.00913 -0.00995 2.08950 A5 2.10312 -0.00017 0.00000 -0.01177 -0.01246 2.09066 A6 2.01338 -0.00010 0.00000 -0.00351 -0.00428 2.00910 A7 2.08394 -0.00085 0.00000 -0.00611 -0.00631 2.07762 A8 2.08990 -0.00099 0.00000 -0.00784 -0.00804 2.08185 A9 2.00532 0.00021 0.00000 -0.00085 -0.00105 2.00426 A10 2.05758 -0.00002 0.00000 0.00428 0.00405 2.06163 A11 2.06442 0.00007 0.00000 0.00182 0.00157 2.06599 A12 2.13222 -0.00015 0.00000 -0.01564 -0.01599 2.11623 A13 2.08396 -0.00085 0.00000 -0.00612 -0.00632 2.07764 A14 2.08989 -0.00099 0.00000 -0.00784 -0.00804 2.08185 A15 2.00532 0.00021 0.00000 -0.00085 -0.00105 2.00427 A16 2.09947 -0.00008 0.00000 -0.00913 -0.00995 2.08952 A17 2.10311 -0.00017 0.00000 -0.01177 -0.01245 2.09065 A18 2.01338 -0.00010 0.00000 -0.00351 -0.00428 2.00910 D1 2.95778 -0.00065 0.00000 -0.02919 -0.02896 2.92882 D2 0.21970 0.00036 0.00000 0.04160 0.04139 0.26108 D3 -0.44555 -0.00110 0.00000 -0.07077 -0.07041 -0.51597 D4 3.09954 -0.00008 0.00000 0.00003 -0.00006 3.09948 D5 -2.90875 0.00164 0.00000 0.00812 0.00814 -2.90061 D6 -0.26528 -0.00195 0.00000 -0.02516 -0.02511 -0.29038 D7 0.49361 0.00207 0.00000 0.04988 0.04983 0.54345 D8 3.13709 -0.00151 0.00000 0.01660 0.01659 -3.12951 D9 -2.90883 0.00164 0.00000 0.00813 0.00815 -2.90068 D10 -0.26533 -0.00195 0.00000 -0.02515 -0.02510 -0.29043 D11 0.49357 0.00207 0.00000 0.04988 0.04984 0.54341 D12 3.13707 -0.00152 0.00000 0.01660 0.01659 -3.12952 D13 2.95786 -0.00066 0.00000 -0.02922 -0.02899 2.92887 D14 0.21974 0.00036 0.00000 0.04159 0.04137 0.26111 D15 -0.44552 -0.00110 0.00000 -0.07079 -0.07043 -0.51596 D16 3.09954 -0.00008 0.00000 0.00002 -0.00007 3.09947 Item Value Threshold Converged? Maximum Force 0.006037 0.000450 NO RMS Force 0.001419 0.000300 NO Maximum Displacement 0.058586 0.001800 NO RMS Displacement 0.016303 0.001200 NO Predicted change in Energy=-2.236762D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.445919 -0.003917 -0.309503 2 1 0 1.807289 -0.002733 -1.322314 3 6 0 1.066853 -1.201076 0.246856 4 6 0 1.050555 1.205197 0.245473 5 1 0 0.891653 -1.264684 1.302207 6 1 0 1.353709 -2.122894 -0.224002 7 1 0 0.902124 1.267629 1.306696 8 1 0 1.356162 2.123296 -0.222398 9 6 0 -1.445867 -0.003906 0.309512 10 1 0 -1.807089 -0.002716 1.322375 11 6 0 -1.050560 1.205212 -0.245480 12 6 0 -1.066899 -1.201080 -0.246866 13 1 0 -0.902208 1.267669 -1.306716 14 1 0 -1.356125 2.123298 0.222441 15 1 0 -0.891801 -1.264725 -1.302236 16 1 0 -1.353726 -2.122877 0.224047 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075349 0.000000 3 C 1.373469 2.108688 0.000000 4 C 1.387901 2.118890 2.406329 0.000000 5 H 2.119989 3.052707 1.071684 2.691142 0.000000 6 H 2.122706 2.430454 1.074124 3.374685 1.810893 7 H 2.127120 3.056932 2.691635 1.073370 2.532338 8 H 2.130887 2.435842 3.369769 1.074804 3.744142 9 C 2.957297 3.639489 2.784045 2.774555 2.835313 10 H 3.639381 4.478628 3.294291 3.284037 2.979291 11 C 2.774617 3.284205 3.242847 2.157712 3.502558 12 C 2.784129 3.294477 2.190128 3.242866 2.497918 13 H 2.850450 2.992580 3.519303 2.495292 4.054285 14 H 3.558013 4.112597 4.113743 2.575956 4.206759 15 H 2.835506 2.979617 2.498013 3.502666 3.156554 16 H 3.551434 4.108316 2.590259 4.105741 2.634511 6 7 8 9 10 6 H 0.000000 7 H 3.747347 0.000000 8 H 4.246191 1.810096 0.000000 9 C 3.551390 2.850304 3.557988 0.000000 10 H 4.108173 2.992299 4.112470 1.075348 0.000000 11 C 4.105759 2.495220 2.575990 1.387894 2.118866 12 C 2.590290 3.519251 4.113793 1.373463 2.108667 13 H 4.213947 3.175774 2.647277 2.127125 3.056928 14 H 5.056942 2.647162 2.748524 2.130875 2.435808 15 H 2.634646 4.054320 4.206908 2.119997 3.052705 16 H 2.744258 4.213848 5.056955 2.122695 2.430421 11 12 13 14 15 11 C 0.000000 12 C 2.406348 0.000000 13 H 1.073374 2.691677 0.000000 14 H 1.074803 3.369776 1.810100 0.000000 15 H 2.691194 1.071688 2.532420 3.744187 0.000000 16 H 3.374691 1.074123 3.747387 4.246176 1.810895 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.448223 -0.004039 -0.298540 2 1 0 1.817256 -0.002866 -1.308584 3 6 0 1.064921 -1.201187 0.254933 4 6 0 1.048697 1.205086 0.253423 5 1 0 0.881727 -1.264789 1.308926 6 1 0 1.355311 -2.123014 -0.213737 7 1 0 0.892231 1.267523 1.313491 8 1 0 1.357864 2.123176 -0.212121 9 6 0 -1.448171 -0.003950 0.298547 10 1 0 -1.817056 -0.002749 1.308644 11 6 0 -1.048638 1.205156 -0.253436 12 6 0 -1.065030 -1.201136 -0.254942 13 1 0 -0.892248 1.267607 -1.313518 14 1 0 -1.357715 2.123251 0.212155 15 1 0 -0.881943 -1.264787 -1.308955 16 1 0 -1.355441 -2.122924 0.213786 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5981907 3.6888901 2.3470390 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 228.3318740737 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) = -231.616191715 A.U. after 11 cycles Convg = 0.5482D-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 -0.003832605 0.001029451 -0.001470277 2 1 0.000453087 0.000040422 -0.000288648 3 6 -0.003501308 -0.003068015 -0.000877625 4 6 -0.013170401 0.002173482 -0.002766718 5 1 -0.000905503 -0.000457835 0.000664333 6 1 -0.000667312 -0.000776314 0.000283825 7 1 -0.000410344 0.000546312 -0.000012687 8 1 -0.000779546 0.000511560 0.000453682 9 6 0.003823656 0.001029607 0.001473807 10 1 -0.000456689 0.000040213 0.000289072 11 6 0.013175071 0.002173697 0.002761748 12 6 0.003506391 -0.003066800 0.000872766 13 1 0.000411792 0.000545310 0.000015337 14 1 0.000779002 0.000512225 -0.000453804 15 1 0.000907933 -0.000456166 -0.000661266 16 1 0.000666776 -0.000777148 -0.000283543 ------------------------------------------------------------------- Cartesian Forces: Max 0.013175071 RMS 0.003100088 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004888275 RMS 0.001689765 Search for a saddle point. Step number 2 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.03945 0.00285 0.01644 0.01795 0.02011 Eigenvalues --- 0.02054 0.02054 0.02083 0.02292 0.02363 Eigenvalues --- 0.02434 0.02453 0.02618 0.02661 0.02819 Eigenvalues --- 0.03060 0.10727 0.14019 0.14023 0.14768 Eigenvalues --- 0.15123 0.15336 0.15472 0.15648 0.15709 Eigenvalues --- 0.15792 0.16105 0.19240 0.32739 0.33021 Eigenvalues --- 0.33715 0.33862 0.34324 0.35094 0.36089 Eigenvalues --- 0.36471 0.36482 0.36696 0.43317 0.44493 Eigenvalues --- 0.45635 0.475361000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R10 R21 R12 R23 1 0.38109 -0.37046 -0.23031 -0.23031 0.20849 R18 D10 D6 R5 R9 1 0.20849 0.16447 0.16445 -0.16003 -0.16001 RFO step: Lambda0=3.091551353D-04 Lambda=-5.89896955D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.379 Iteration 1 RMS(Cart)= 0.02312362 RMS(Int)= 0.00016301 Iteration 2 RMS(Cart)= 0.00016018 RMS(Int)= 0.00004108 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00004108 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03211 0.00042 0.00000 0.00027 0.00027 2.03238 R2 2.59548 0.00450 0.00000 0.01350 0.01348 2.60895 R3 2.62275 0.00427 0.00000 0.00477 0.00476 2.62751 R4 5.24327 -0.00261 0.00000 -0.07759 -0.07757 5.16570 R5 5.26124 -0.00145 0.00000 -0.07777 -0.07774 5.18350 R6 5.35833 0.00031 0.00000 -0.03074 -0.03074 5.32759 R7 2.02519 0.00103 0.00000 0.00173 0.00172 2.02691 R8 2.02980 0.00084 0.00000 0.00206 0.00205 2.03185 R9 5.26108 -0.00145 0.00000 -0.07771 -0.07768 5.18341 R10 4.13874 -0.00199 0.00000 -0.10597 -0.10609 4.03266 R11 4.72056 -0.00057 0.00000 -0.05774 -0.05772 4.66284 R12 4.89488 -0.00085 0.00000 -0.09363 -0.09362 4.80126 R13 2.02838 0.00093 0.00000 -0.00019 -0.00020 2.02818 R14 2.03109 0.00129 0.00000 0.00183 0.00183 2.03291 R15 5.24315 -0.00260 0.00000 -0.07755 -0.07752 5.16563 R16 4.07749 -0.00489 0.00000 -0.08161 -0.08169 3.99579 R17 4.71542 -0.00168 0.00000 -0.05003 -0.05001 4.66540 R18 4.86785 -0.00224 0.00000 -0.08233 -0.08233 4.78552 R19 5.35797 0.00031 0.00000 -0.03061 -0.03060 5.32736 R20 4.72038 -0.00057 0.00000 -0.05768 -0.05766 4.66272 R21 4.89494 -0.00086 0.00000 -0.09365 -0.09364 4.80130 R22 4.71528 -0.00168 0.00000 -0.04996 -0.04995 4.66533 R23 4.86791 -0.00224 0.00000 -0.08237 -0.08236 4.78555 R24 2.03211 0.00043 0.00000 0.00027 0.00027 2.03238 R25 2.62274 0.00427 0.00000 0.00478 0.00476 2.62750 R26 2.59547 0.00451 0.00000 0.01350 0.01348 2.60895 R27 2.02838 0.00093 0.00000 -0.00019 -0.00020 2.02818 R28 2.03108 0.00129 0.00000 0.00183 0.00183 2.03291 R29 2.02520 0.00103 0.00000 0.00173 0.00171 2.02691 R30 2.02980 0.00084 0.00000 0.00206 0.00205 2.03185 A1 2.06602 -0.00112 0.00000 -0.00250 -0.00251 2.06350 A2 2.06165 -0.00112 0.00000 -0.00138 -0.00140 2.06025 A3 2.11619 0.00253 0.00000 0.00134 0.00134 2.11752 A4 2.08950 0.00017 0.00000 -0.00251 -0.00261 2.08689 A5 2.09066 0.00079 0.00000 -0.00157 -0.00167 2.08899 A6 2.00910 -0.00070 0.00000 -0.00735 -0.00747 2.00164 A7 2.07762 -0.00016 0.00000 0.00108 0.00109 2.07871 A8 2.08185 0.00010 0.00000 0.00157 0.00157 2.08342 A9 2.00426 -0.00076 0.00000 -0.00428 -0.00428 1.99998 A10 2.06163 -0.00112 0.00000 -0.00138 -0.00139 2.06023 A11 2.06599 -0.00112 0.00000 -0.00249 -0.00251 2.06348 A12 2.11623 0.00253 0.00000 0.00133 0.00132 2.11756 A13 2.07764 -0.00016 0.00000 0.00108 0.00108 2.07872 A14 2.08185 0.00010 0.00000 0.00157 0.00157 2.08342 A15 2.00427 -0.00076 0.00000 -0.00428 -0.00428 1.99998 A16 2.08952 0.00017 0.00000 -0.00252 -0.00261 2.08690 A17 2.09065 0.00079 0.00000 -0.00157 -0.00167 2.08898 A18 2.00910 -0.00070 0.00000 -0.00735 -0.00747 2.00163 D1 2.92882 0.00011 0.00000 -0.01789 -0.01785 2.91097 D2 0.26108 -0.00032 0.00000 0.01112 0.01108 0.27216 D3 -0.51597 0.00099 0.00000 -0.02769 -0.02764 -0.54361 D4 3.09948 0.00056 0.00000 0.00132 0.00129 3.10077 D5 -2.90061 0.00129 0.00000 0.00005 0.00004 -2.90057 D6 -0.29038 -0.00061 0.00000 -0.00457 -0.00456 -0.29495 D7 0.54345 0.00041 0.00000 0.01001 0.01000 0.55345 D8 -3.12951 -0.00149 0.00000 0.00539 0.00539 -3.12412 D9 -2.90068 0.00129 0.00000 0.00007 0.00006 -2.90062 D10 -0.29043 -0.00061 0.00000 -0.00456 -0.00455 -0.29498 D11 0.54341 0.00041 0.00000 0.01002 0.01001 0.55342 D12 -3.12952 -0.00149 0.00000 0.00540 0.00540 -3.12413 D13 2.92887 0.00011 0.00000 -0.01791 -0.01788 2.91099 D14 0.26111 -0.00033 0.00000 0.01110 0.01106 0.27218 D15 -0.51596 0.00099 0.00000 -0.02770 -0.02766 -0.54361 D16 3.09947 0.00056 0.00000 0.00131 0.00129 3.10076 Item Value Threshold Converged? Maximum Force 0.004888 0.000450 NO RMS Force 0.001690 0.000300 NO Maximum Displacement 0.052557 0.001800 NO RMS Displacement 0.023126 0.001200 NO Predicted change in Energy=-1.980891D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.423665 -0.000676 -0.308519 2 1 0 1.780668 0.004311 -1.323015 3 6 0 1.039054 -1.206701 0.242508 4 6 0 1.027050 1.208893 0.250857 5 1 0 0.884249 -1.279472 1.301372 6 1 0 1.329392 -2.126249 -0.233107 7 1 0 0.882617 1.270572 1.312569 8 1 0 1.331563 2.130133 -0.213766 9 6 0 -1.423634 -0.000663 0.308526 10 1 0 -1.780549 0.004328 1.323053 11 6 0 -1.027047 1.208908 -0.250855 12 6 0 -1.039087 -1.206699 -0.242510 13 1 0 -0.882654 1.270602 -1.312574 14 1 0 -1.331535 2.130140 0.213796 15 1 0 -0.884352 -1.279500 -1.301387 16 1 0 -1.329413 -2.126231 0.233142 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075490 0.000000 3 C 1.380599 2.113623 0.000000 4 C 1.390418 2.120385 2.415639 0.000000 5 H 2.125569 3.055990 1.072592 2.704799 0.000000 6 H 2.128999 2.435331 1.075209 3.383609 1.808262 7 H 2.129960 3.058793 2.703033 1.073264 2.550069 8 H 2.134902 2.439519 3.380564 1.075772 3.757811 9 C 2.913393 3.595762 2.742940 2.733534 2.819118 10 H 3.595698 4.436659 3.253357 3.237776 2.958000 11 C 2.733571 3.237876 3.216729 2.114481 3.500643 12 C 2.742991 3.253468 2.133989 3.216741 2.467406 13 H 2.818401 2.949049 3.499753 2.468825 4.056790 14 H 3.521976 4.070227 4.093290 2.532389 4.209273 15 H 2.819241 2.958203 2.467468 3.500717 3.146793 16 H 3.520060 4.078411 2.540720 4.083661 2.599695 6 7 8 9 10 6 H 0.000000 7 H 3.758606 0.000000 8 H 4.256427 1.808341 0.000000 9 C 3.520034 2.818321 3.521959 0.000000 10 H 4.078324 2.948887 4.070147 1.075490 0.000000 11 C 4.083674 2.468789 2.532405 1.390413 2.120369 12 C 2.540739 3.499727 4.093318 1.380595 2.113609 13 H 4.194878 3.163473 2.617046 2.129962 3.058790 14 H 5.039554 2.616989 2.697203 2.134894 2.439496 15 H 2.599783 4.056822 4.209370 2.125575 3.055989 16 H 2.699376 4.194819 5.039559 2.128991 2.435305 11 12 13 14 15 11 C 0.000000 12 C 2.415651 0.000000 13 H 1.073267 2.703059 0.000000 14 H 1.075771 3.380567 1.808343 0.000000 15 H 2.704838 1.072596 2.550127 3.757844 0.000000 16 H 3.383612 1.075208 3.758631 4.256415 1.808262 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.426147 -0.001080 -0.296841 2 1 0 1.791454 0.003896 -1.308376 3 6 0 1.037002 -1.207096 0.251016 4 6 0 1.024989 1.208499 0.259264 5 1 0 0.873521 -1.279862 1.308576 6 1 0 1.331207 -2.126652 -0.222201 7 1 0 0.871859 1.270183 1.319756 8 1 0 1.333323 2.129731 -0.202848 9 6 0 -1.426116 -0.000997 0.296843 10 1 0 -1.791335 0.004004 1.308410 11 6 0 -1.024927 1.208562 -0.259271 12 6 0 -1.037093 -1.207044 -0.251021 13 1 0 -0.871834 1.270252 -1.319770 14 1 0 -1.333191 2.129803 0.202868 15 1 0 -0.873685 -1.279850 -1.308594 16 1 0 -1.331331 -2.126568 0.222236 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5671654 3.8180317 2.3908615 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 229.3548068124 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) = -231.617868847 A.U. after 11 cycles Convg = 0.3959D-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 -0.000903617 0.000882475 0.001075386 2 1 0.000305447 0.000036739 -0.000205604 3 6 -0.002998218 0.000438012 -0.002285974 4 6 -0.009253841 -0.001314526 -0.004617362 5 1 -0.000703854 -0.000089723 0.000369494 6 1 -0.000154111 0.000111241 0.000229845 7 1 -0.000422032 0.000293265 0.000202054 8 1 -0.000229365 -0.000358013 0.000434608 9 6 0.000897361 0.000883130 -0.001071712 10 1 -0.000307598 0.000036613 0.000205620 11 6 0.009257069 -0.001314696 0.004613347 12 6 0.003001210 0.000437508 0.002281828 13 1 0.000422613 0.000292768 -0.000200427 14 1 0.000229180 -0.000357281 -0.000434450 15 1 0.000706000 -0.000088328 -0.000366901 16 1 0.000153755 0.000110815 -0.000229752 ------------------------------------------------------------------- Cartesian Forces: Max 0.009257069 RMS 0.002303827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002850298 RMS 0.000800735 Search for a saddle point. Step number 3 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.03939 0.00286 0.01643 0.01833 0.02013 Eigenvalues --- 0.02056 0.02070 0.02109 0.02297 0.02408 Eigenvalues --- 0.02440 0.02471 0.02637 0.02694 0.02920 Eigenvalues --- 0.03099 0.10646 0.13945 0.14055 0.14739 Eigenvalues --- 0.15114 0.15339 0.15478 0.15631 0.15696 Eigenvalues --- 0.15789 0.16095 0.19293 0.32649 0.32878 Eigenvalues --- 0.33463 0.33715 0.34236 0.34998 0.36063 Eigenvalues --- 0.36467 0.36482 0.36657 0.43430 0.44432 Eigenvalues --- 0.45720 0.474841000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R10 R21 R12 R23 1 0.38159 -0.37075 -0.22799 -0.22799 0.21301 R18 D10 D6 D12 D8 1 0.21300 0.16299 0.16297 0.16066 0.16064 RFO step: Lambda0=1.415605699D-04 Lambda=-3.69128877D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.405 Iteration 1 RMS(Cart)= 0.01860012 RMS(Int)= 0.00022997 Iteration 2 RMS(Cart)= 0.00020226 RMS(Int)= 0.00011857 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00011857 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03238 0.00030 0.00000 0.00033 0.00033 2.03271 R2 2.60895 0.00005 0.00000 0.00439 0.00438 2.61333 R3 2.62751 -0.00072 0.00000 -0.00468 -0.00466 2.62285 R4 5.16570 -0.00141 0.00000 -0.03769 -0.03770 5.12800 R5 5.18350 -0.00040 0.00000 -0.04895 -0.04905 5.13445 R6 5.32759 -0.00057 0.00000 -0.04062 -0.04050 5.28710 R7 2.02691 0.00105 0.00000 0.00282 0.00281 2.02971 R8 2.03185 -0.00018 0.00000 0.00016 0.00014 2.03199 R9 5.18341 -0.00040 0.00000 -0.04890 -0.04901 5.13440 R10 4.03266 -0.00094 0.00000 -0.10600 -0.10603 3.92663 R11 4.66284 -0.00085 0.00000 -0.08442 -0.08445 4.57838 R12 4.80126 -0.00011 0.00000 -0.07240 -0.07238 4.72889 R13 2.02818 0.00130 0.00000 0.00235 0.00237 2.03055 R14 2.03291 0.00003 0.00000 -0.00086 -0.00087 2.03204 R15 5.16563 -0.00141 0.00000 -0.03767 -0.03768 5.12795 R16 3.99579 -0.00285 0.00000 -0.08726 -0.08718 3.90861 R17 4.66540 -0.00197 0.00000 -0.09227 -0.09232 4.57308 R18 4.78552 -0.00103 0.00000 -0.05717 -0.05716 4.72836 R19 5.32736 -0.00057 0.00000 -0.04051 -0.04039 5.28697 R20 4.66272 -0.00085 0.00000 -0.08436 -0.08440 4.57833 R21 4.80130 -0.00011 0.00000 -0.07241 -0.07239 4.72891 R22 4.66533 -0.00196 0.00000 -0.09224 -0.09229 4.57304 R23 4.78555 -0.00103 0.00000 -0.05718 -0.05717 4.72838 R24 2.03238 0.00030 0.00000 0.00033 0.00033 2.03271 R25 2.62750 -0.00072 0.00000 -0.00468 -0.00465 2.62285 R26 2.60895 0.00005 0.00000 0.00440 0.00438 2.61333 R27 2.02818 0.00130 0.00000 0.00234 0.00237 2.03055 R28 2.03291 0.00003 0.00000 -0.00086 -0.00087 2.03204 R29 2.02691 0.00105 0.00000 0.00282 0.00280 2.02972 R30 2.03185 -0.00018 0.00000 0.00016 0.00014 2.03199 A1 2.06350 0.00005 0.00000 0.00084 0.00076 2.06426 A2 2.06025 -0.00003 0.00000 0.00189 0.00182 2.06207 A3 2.11752 -0.00009 0.00000 -0.00983 -0.01001 2.10752 A4 2.08689 0.00004 0.00000 -0.00600 -0.00633 2.08056 A5 2.08899 0.00005 0.00000 -0.00690 -0.00715 2.08184 A6 2.00164 -0.00029 0.00000 -0.00659 -0.00690 1.99474 A7 2.07871 -0.00036 0.00000 -0.00397 -0.00412 2.07460 A8 2.08342 -0.00026 0.00000 -0.00429 -0.00441 2.07902 A9 1.99998 -0.00023 0.00000 -0.00524 -0.00538 1.99460 A10 2.06023 -0.00003 0.00000 0.00190 0.00183 2.06206 A11 2.06348 0.00006 0.00000 0.00085 0.00077 2.06425 A12 2.11756 -0.00010 0.00000 -0.00985 -0.01002 2.10753 A13 2.07872 -0.00036 0.00000 -0.00397 -0.00412 2.07460 A14 2.08342 -0.00026 0.00000 -0.00429 -0.00440 2.07902 A15 1.99998 -0.00023 0.00000 -0.00524 -0.00538 1.99460 A16 2.08690 0.00004 0.00000 -0.00601 -0.00633 2.08057 A17 2.08898 0.00005 0.00000 -0.00690 -0.00715 2.08183 A18 2.00163 -0.00029 0.00000 -0.00659 -0.00689 1.99474 D1 2.91097 -0.00038 0.00000 -0.02335 -0.02322 2.88775 D2 0.27216 0.00014 0.00000 0.02167 0.02158 0.29374 D3 -0.54361 -0.00063 0.00000 -0.04873 -0.04857 -0.59218 D4 3.10077 -0.00011 0.00000 -0.00370 -0.00377 3.09700 D5 -2.90057 0.00099 0.00000 0.01525 0.01526 -2.88531 D6 -0.29495 -0.00083 0.00000 -0.01386 -0.01382 -0.30877 D7 0.55345 0.00123 0.00000 0.04076 0.04076 0.59420 D8 -3.12412 -0.00059 0.00000 0.01164 0.01168 -3.11244 D9 -2.90062 0.00099 0.00000 0.01527 0.01528 -2.88534 D10 -0.29498 -0.00083 0.00000 -0.01385 -0.01380 -0.30878 D11 0.55342 0.00123 0.00000 0.04077 0.04077 0.59419 D12 -3.12413 -0.00059 0.00000 0.01165 0.01169 -3.11244 D13 2.91099 -0.00038 0.00000 -0.02335 -0.02322 2.88777 D14 0.27218 0.00014 0.00000 0.02167 0.02157 0.29375 D15 -0.54361 -0.00063 0.00000 -0.04872 -0.04856 -0.59217 D16 3.10076 -0.00011 0.00000 -0.00370 -0.00377 3.09699 Item Value Threshold Converged? Maximum Force 0.002850 0.000450 NO RMS Force 0.000801 0.000300 NO Maximum Displacement 0.050355 0.001800 NO RMS Displacement 0.018630 0.001200 NO Predicted change in Energy=-1.309830D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.422598 -0.000514 -0.312292 2 1 0 1.791825 0.001184 -1.322600 3 6 0 1.012415 -1.203272 0.233216 4 6 0 1.007117 1.205403 0.235021 5 1 0 0.866243 -1.274521 1.294913 6 1 0 1.314788 -2.123146 -0.234371 7 1 0 0.864193 1.270764 1.297987 8 1 0 1.319956 2.124893 -0.226459 9 6 0 -1.422582 -0.000497 0.312302 10 1 0 -1.791755 0.001206 1.322629 11 6 0 -1.007113 1.205420 -0.235017 12 6 0 -1.012440 -1.203263 -0.233213 13 1 0 -0.864213 1.270789 -1.297986 14 1 0 -1.319932 2.124908 0.226481 15 1 0 -0.866304 -1.274532 -1.294916 16 1 0 -1.314810 -2.123127 0.234397 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075664 0.000000 3 C 1.382916 2.116307 0.000000 4 C 1.387952 2.119455 2.408681 0.000000 5 H 2.125026 3.055405 1.074078 2.700600 0.000000 6 H 2.126796 2.434047 1.075284 3.375534 1.805565 7 H 2.126255 3.056110 2.697510 1.074521 2.545288 8 H 2.129615 2.436047 3.373806 1.075312 3.751860 9 C 2.912931 3.606288 2.717007 2.713596 2.797746 10 H 3.606249 4.454130 3.240517 3.235223 2.948423 11 C 2.713622 3.235286 3.177976 2.068347 3.464139 12 C 2.717034 3.240580 2.077882 3.177975 2.422746 13 H 2.795945 2.943983 3.462266 2.419971 4.024451 14 H 3.511291 4.073436 4.064070 2.502143 4.180553 15 H 2.797811 2.948536 2.422777 3.464172 3.115916 16 H 3.506816 4.072850 2.502420 4.058381 2.569400 6 7 8 9 10 6 H 0.000000 7 H 3.750970 0.000000 8 H 4.248050 1.805877 0.000000 9 C 3.506805 2.795892 3.511276 0.000000 10 H 4.072803 2.943882 4.073385 1.075664 0.000000 11 C 4.058395 2.419949 2.502150 1.387950 2.119447 12 C 2.502434 3.462244 4.064080 1.382914 2.116299 13 H 4.171105 3.118727 2.578421 2.126257 3.056109 14 H 5.019969 2.578388 2.678463 2.129611 2.436035 15 H 2.569448 4.024462 4.180601 2.125032 3.055406 16 H 2.671053 4.171063 5.019966 2.126792 2.434033 11 12 13 14 15 11 C 0.000000 12 C 2.408689 0.000000 13 H 1.074522 2.697526 0.000000 14 H 1.075311 3.373810 1.805879 0.000000 15 H 2.700625 1.074080 2.545324 3.751882 0.000000 16 H 3.375537 1.075284 3.750987 4.248045 1.805566 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.428993 -0.000898 -0.281594 2 1 0 1.819886 0.000802 -1.283719 3 6 0 1.007167 -1.203659 0.254956 4 6 0 1.001817 1.205016 0.256646 5 1 0 0.838171 -1.274909 1.313260 6 1 0 1.319543 -2.123531 -0.206012 7 1 0 0.836039 1.270376 1.316288 8 1 0 1.324514 2.124508 -0.197992 9 6 0 -1.428975 -0.000898 0.281597 10 1 0 -1.819815 0.000802 1.283742 11 6 0 -1.001826 1.205020 -0.256650 12 6 0 -1.007176 -1.203663 -0.254961 13 1 0 -0.836073 1.270390 -1.316296 14 1 0 -1.324514 2.124507 0.198006 15 1 0 -0.838214 -1.274931 -1.313271 16 1 0 -1.319538 -2.123528 0.206031 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6019570 3.9029558 2.4257152 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 230.5524873350 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) = -231.618855281 A.U. after 11 cycles Convg = 0.6652D-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 -0.002308457 0.000643038 -0.001195206 2 1 0.000150792 -0.000038946 -0.000159926 3 6 -0.001934441 -0.001890087 0.001104446 4 6 -0.005124734 0.000922436 0.000771969 5 1 0.000005993 -0.000116292 -0.000329023 6 1 -0.000288789 -0.000348613 0.000158844 7 1 0.000434695 0.000409141 -0.000422496 8 1 -0.000550632 0.000419567 0.000121135 9 6 0.002304751 0.000643163 0.001196014 10 1 -0.000152167 -0.000039008 0.000159912 11 6 0.005126832 0.000921356 -0.000773158 12 6 0.001936323 -0.001890501 -0.001105956 13 1 -0.000434175 0.000408757 0.000422996 14 1 0.000550631 0.000419745 -0.000121109 15 1 -0.000005083 -0.000115185 0.000330528 16 1 0.000288461 -0.000348572 -0.000158970 ------------------------------------------------------------------- Cartesian Forces: Max 0.005126832 RMS 0.001367102 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002577266 RMS 0.000894600 Search for a saddle point. Step number 4 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.03935 0.00415 0.01641 0.01839 0.02015 Eigenvalues --- 0.02061 0.02072 0.02211 0.02308 0.02459 Eigenvalues --- 0.02499 0.02520 0.02695 0.02773 0.02956 Eigenvalues --- 0.03310 0.10246 0.13799 0.13974 0.14560 Eigenvalues --- 0.14972 0.15272 0.15391 0.15563 0.15645 Eigenvalues --- 0.15774 0.16056 0.19149 0.32506 0.32746 Eigenvalues --- 0.33427 0.33626 0.34200 0.34954 0.36053 Eigenvalues --- 0.36469 0.36482 0.36690 0.43470 0.44413 Eigenvalues --- 0.45792 0.474301000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R16 R21 R12 R23 1 0.37944 -0.37476 0.23743 0.23743 -0.20365 R18 R5 R9 D10 D6 1 -0.20364 0.16454 0.16451 -0.16142 -0.16140 RFO step: Lambda0=2.881793485D-05 Lambda=-1.80745197D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.576 Iteration 1 RMS(Cart)= 0.02384333 RMS(Int)= 0.00017833 Iteration 2 RMS(Cart)= 0.00011935 RMS(Int)= 0.00003510 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00003510 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03271 0.00020 0.00000 0.00030 0.00030 2.03301 R2 2.61333 0.00258 0.00000 0.00901 0.00900 2.62233 R3 2.62285 0.00239 0.00000 0.00505 0.00505 2.62790 R4 5.12800 -0.00140 0.00000 -0.08325 -0.08326 5.04474 R5 5.13445 -0.00106 0.00000 -0.08429 -0.08427 5.05018 R6 5.28710 0.00026 0.00000 -0.03480 -0.03481 5.25229 R7 2.02971 -0.00053 0.00000 -0.00186 -0.00186 2.02785 R8 2.03199 0.00050 0.00000 0.00148 0.00149 2.03348 R9 5.13440 -0.00106 0.00000 -0.08426 -0.08424 5.05016 R10 3.92663 -0.00092 0.00000 -0.09489 -0.09487 3.83175 R11 4.57838 0.00027 0.00000 -0.03345 -0.03345 4.54494 R12 4.72889 -0.00062 0.00000 -0.09052 -0.09054 4.63835 R13 2.03055 -0.00046 0.00000 -0.00270 -0.00270 2.02786 R14 2.03204 0.00083 0.00000 0.00183 0.00185 2.03389 R15 5.12795 -0.00140 0.00000 -0.08319 -0.08320 5.04475 R16 3.90861 -0.00191 0.00000 -0.08889 -0.08881 3.81980 R17 4.57308 0.00002 0.00000 -0.02706 -0.02708 4.54601 R18 4.72836 -0.00118 0.00000 -0.09664 -0.09667 4.63170 R19 5.28697 0.00026 0.00000 -0.03470 -0.03470 5.25227 R20 4.57833 0.00027 0.00000 -0.03339 -0.03339 4.54494 R21 4.72891 -0.00062 0.00000 -0.09055 -0.09058 4.63834 R22 4.57304 0.00003 0.00000 -0.02702 -0.02703 4.54601 R23 4.72838 -0.00118 0.00000 -0.09664 -0.09667 4.63171 R24 2.03271 0.00020 0.00000 0.00030 0.00030 2.03301 R25 2.62285 0.00239 0.00000 0.00505 0.00505 2.62790 R26 2.61333 0.00258 0.00000 0.00901 0.00900 2.62233 R27 2.03055 -0.00046 0.00000 -0.00270 -0.00270 2.02786 R28 2.03204 0.00083 0.00000 0.00183 0.00185 2.03389 R29 2.02972 -0.00053 0.00000 -0.00187 -0.00187 2.02785 R30 2.03199 0.00050 0.00000 0.00148 0.00149 2.03348 A1 2.06426 -0.00067 0.00000 -0.00215 -0.00219 2.06207 A2 2.06207 -0.00047 0.00000 0.00010 0.00006 2.06213 A3 2.10752 0.00134 0.00000 -0.00207 -0.00209 2.10543 A4 2.08056 0.00010 0.00000 -0.00256 -0.00264 2.07793 A5 2.08184 0.00032 0.00000 -0.00291 -0.00301 2.07883 A6 1.99474 -0.00026 0.00000 -0.00615 -0.00624 1.98850 A7 2.07460 0.00021 0.00000 0.00031 0.00027 2.07487 A8 2.07902 0.00007 0.00000 -0.00186 -0.00191 2.07711 A9 1.99460 -0.00052 0.00000 -0.00663 -0.00667 1.98793 A10 2.06206 -0.00047 0.00000 0.00010 0.00007 2.06213 A11 2.06425 -0.00067 0.00000 -0.00215 -0.00218 2.06207 A12 2.10753 0.00134 0.00000 -0.00209 -0.00210 2.10544 A13 2.07460 0.00020 0.00000 0.00031 0.00027 2.07487 A14 2.07902 0.00007 0.00000 -0.00186 -0.00191 2.07711 A15 1.99460 -0.00052 0.00000 -0.00663 -0.00667 1.98793 A16 2.08057 0.00010 0.00000 -0.00257 -0.00265 2.07793 A17 2.08183 0.00032 0.00000 -0.00291 -0.00300 2.07883 A18 1.99474 -0.00026 0.00000 -0.00614 -0.00624 1.98850 D1 2.88775 0.00019 0.00000 -0.00917 -0.00917 2.87858 D2 0.29374 -0.00004 0.00000 0.01587 0.01585 0.30959 D3 -0.59218 0.00076 0.00000 -0.02285 -0.02282 -0.61499 D4 3.09700 0.00053 0.00000 0.00219 0.00220 3.09919 D5 -2.88531 0.00056 0.00000 0.01074 0.01075 -2.87456 D6 -0.30877 -0.00009 0.00000 -0.00696 -0.00697 -0.31573 D7 0.59420 0.00003 0.00000 0.02482 0.02482 0.61902 D8 -3.11244 -0.00062 0.00000 0.00712 0.00711 -3.10533 D9 -2.88534 0.00056 0.00000 0.01077 0.01077 -2.87457 D10 -0.30878 -0.00009 0.00000 -0.00695 -0.00696 -0.31574 D11 0.59419 0.00003 0.00000 0.02484 0.02484 0.61903 D12 -3.11244 -0.00062 0.00000 0.00713 0.00712 -3.10532 D13 2.88777 0.00019 0.00000 -0.00918 -0.00918 2.87859 D14 0.29375 -0.00004 0.00000 0.01586 0.01585 0.30959 D15 -0.59217 0.00076 0.00000 -0.02285 -0.02282 -0.61500 D16 3.09699 0.00053 0.00000 0.00219 0.00220 3.09919 Item Value Threshold Converged? Maximum Force 0.002577 0.000450 NO RMS Force 0.000895 0.000300 NO Maximum Displacement 0.067150 0.001800 NO RMS Displacement 0.023886 0.001200 NO Predicted change in Energy=-8.104339D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.398503 -0.000096 -0.308247 2 1 0 1.756291 0.000664 -1.322830 3 6 0 0.985194 -1.206361 0.239253 4 6 0 0.981457 1.207346 0.241294 5 1 0 0.859334 -1.280258 1.302374 6 1 0 1.290562 -2.125769 -0.229118 7 1 0 0.859945 1.278127 1.305135 8 1 0 1.290354 2.127158 -0.224461 9 6 0 -1.398505 -0.000083 0.308253 10 1 0 -1.756285 0.000682 1.322840 11 6 0 -0.981442 1.207353 -0.241283 12 6 0 -0.985215 -1.206355 -0.239242 13 1 0 -0.859929 1.278137 -1.305124 14 1 0 -1.290326 2.127167 0.224476 15 1 0 -0.859355 -1.280259 -1.302363 16 1 0 -1.290597 -2.125756 0.229133 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075822 0.000000 3 C 1.387680 2.119340 0.000000 4 C 1.390626 2.122012 2.413711 0.000000 5 H 2.126880 3.055649 1.073092 2.707209 0.000000 6 H 2.129882 2.436150 1.076072 3.380309 1.801753 7 H 2.127651 3.056395 2.706377 1.073095 2.558387 8 H 2.131649 2.438337 3.379423 1.076289 3.758655 9 C 2.864145 3.551503 2.672432 2.669568 2.779381 10 H 3.551497 4.397471 3.185408 3.181354 2.912506 11 C 2.669561 3.181356 3.150332 2.021350 3.458257 12 C 2.672440 3.185422 2.027676 3.150344 2.405078 13 H 2.779956 2.911503 3.458657 2.405644 4.037362 14 H 3.469704 4.024679 4.036164 2.450990 4.170545 15 H 2.779390 2.912522 2.405078 3.458272 3.120664 16 H 3.469649 4.026633 2.454509 4.033850 2.547334 6 7 8 9 10 6 H 0.000000 7 H 3.758440 0.000000 8 H 4.252929 1.801601 0.000000 9 C 3.469638 2.779963 3.469712 0.000000 10 H 4.026617 2.911501 4.024679 1.075822 0.000000 11 C 4.033839 2.405644 2.450995 1.390624 2.122007 12 C 2.454503 3.458666 4.036179 1.387678 2.119336 13 H 4.167610 3.125926 2.551937 2.127650 3.056393 14 H 4.995417 2.551931 2.619437 2.131646 2.438331 15 H 2.547329 4.037373 4.170565 2.126880 3.055648 16 H 2.621521 4.167617 4.995430 2.129880 2.436144 11 12 13 14 15 11 C 0.000000 12 C 2.413712 0.000000 13 H 1.073095 2.706381 0.000000 14 H 1.076289 3.379422 1.801602 0.000000 15 H 2.707215 1.073093 2.558398 3.758660 0.000000 16 H 3.380308 1.076072 3.758444 4.252925 1.801753 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.403521 -0.000420 -0.284536 2 1 0 1.778430 0.000316 -1.292919 3 6 0 0.980927 -1.206657 0.255890 4 6 0 0.977311 1.207051 0.257866 5 1 0 0.837086 -1.280544 1.316728 6 1 0 1.294120 -2.126085 -0.207245 7 1 0 0.837814 1.277841 1.319497 8 1 0 1.294106 2.126842 -0.202595 9 6 0 -1.403521 -0.000226 0.284533 10 1 0 -1.778423 0.000564 1.292918 11 6 0 -0.977139 1.207183 -0.257866 12 6 0 -0.981101 -1.206525 -0.255888 13 1 0 -0.837632 1.277957 -1.319498 14 1 0 -1.293802 2.127017 0.202598 15 1 0 -0.837269 -1.280439 -1.316726 16 1 0 -1.294425 -2.125905 0.207252 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5787748 4.0462555 2.4773384 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 231.8163636282 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) = -231.619215815 A.U. after 11 cycles Convg = 0.5484D-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 0.002104744 0.000055536 0.000604111 2 1 0.000136130 0.000077601 0.000041254 3 6 0.000903267 0.000402710 -0.002508874 4 6 -0.001110886 -0.000533923 -0.003474210 5 1 -0.000748912 0.000039338 0.000700560 6 1 0.000399103 0.000179291 0.000197236 7 1 -0.000757760 0.000060770 0.000802416 8 1 0.000448868 -0.000282501 0.000294771 9 6 -0.002104893 0.000055767 -0.000601965 10 1 -0.000136734 0.000077569 -0.000041125 11 6 0.001110944 -0.000531982 0.003472802 12 6 -0.000902350 0.000402967 0.002507412 13 1 0.000757635 0.000060881 -0.000802072 14 1 -0.000449149 -0.000282402 -0.000295021 15 1 0.000748796 0.000039450 -0.000700300 16 1 -0.000398805 0.000178929 -0.000196994 ------------------------------------------------------------------- Cartesian Forces: Max 0.003474210 RMS 0.001090636 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001621853 RMS 0.000672730 Search for a saddle point. Step number 5 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.03912 0.00306 0.01640 0.01851 0.02016 Eigenvalues --- 0.02063 0.02082 0.02252 0.02315 0.02470 Eigenvalues --- 0.02543 0.02603 0.02729 0.02823 0.03106 Eigenvalues --- 0.03749 0.10260 0.13751 0.14052 0.14537 Eigenvalues --- 0.14975 0.15298 0.15387 0.15539 0.15631 Eigenvalues --- 0.15767 0.16055 0.19258 0.32421 0.32592 Eigenvalues --- 0.33056 0.33439 0.34131 0.34847 0.35994 Eigenvalues --- 0.36472 0.36482 0.36708 0.43505 0.44345 Eigenvalues --- 0.46003 0.473721000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R10 R12 R21 R23 1 0.38069 -0.37384 -0.23163 -0.23163 0.21233 R18 D10 D6 D12 D8 1 0.21232 0.16087 0.16084 0.15909 0.15907 RFO step: Lambda0=1.665795654D-05 Lambda=-6.01626354D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.02532314 RMS(Int)= 0.00036963 Iteration 2 RMS(Cart)= 0.00036456 RMS(Int)= 0.00011712 Iteration 3 RMS(Cart)= 0.00000012 RMS(Int)= 0.00011712 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00001 0.00000 0.00000 0.00000 2.03301 R2 2.62233 -0.00088 0.00000 0.00487 0.00489 2.62723 R3 2.62790 -0.00104 0.00000 -0.00196 -0.00187 2.62604 R4 5.04474 0.00078 0.00000 -0.00594 -0.00605 5.03869 R5 5.05018 0.00120 0.00000 -0.01234 -0.01254 5.03764 R6 5.25229 -0.00039 0.00000 -0.04533 -0.04516 5.20713 R7 2.02785 0.00141 0.00000 0.00521 0.00522 2.03307 R8 2.03348 -0.00055 0.00000 -0.00109 -0.00107 2.03241 R9 5.05016 0.00121 0.00000 -0.01228 -0.01248 5.03768 R10 3.83175 0.00022 0.00000 -0.08758 -0.08725 3.74450 R11 4.54494 -0.00095 0.00000 -0.11534 -0.11544 4.42950 R12 4.63835 0.00073 0.00000 -0.04356 -0.04359 4.59476 R13 2.02786 0.00162 0.00000 0.00533 0.00540 2.03326 R14 2.03389 -0.00049 0.00000 -0.00151 -0.00151 2.03238 R15 5.04475 0.00078 0.00000 -0.00600 -0.00610 5.03865 R16 3.81980 -0.00042 0.00000 -0.07147 -0.07109 3.74871 R17 4.54601 -0.00133 0.00000 -0.11223 -0.11236 4.43364 R18 4.63170 0.00044 0.00000 -0.03772 -0.03772 4.59398 R19 5.25227 -0.00039 0.00000 -0.04524 -0.04507 5.20720 R20 4.54494 -0.00095 0.00000 -0.11532 -0.11542 4.42952 R21 4.63834 0.00073 0.00000 -0.04353 -0.04356 4.59478 R22 4.54601 -0.00133 0.00000 -0.11224 -0.11237 4.43364 R23 4.63171 0.00044 0.00000 -0.03777 -0.03777 4.59394 R24 2.03301 0.00001 0.00000 0.00000 0.00000 2.03301 R25 2.62790 -0.00103 0.00000 -0.00195 -0.00186 2.62604 R26 2.62233 -0.00088 0.00000 0.00487 0.00490 2.62723 R27 2.02786 0.00162 0.00000 0.00533 0.00540 2.03325 R28 2.03389 -0.00049 0.00000 -0.00151 -0.00151 2.03238 R29 2.02785 0.00141 0.00000 0.00521 0.00522 2.03307 R30 2.03348 -0.00055 0.00000 -0.00108 -0.00107 2.03242 A1 2.06207 0.00043 0.00000 0.00132 0.00126 2.06334 A2 2.06213 0.00022 0.00000 0.00140 0.00138 2.06351 A3 2.10543 -0.00075 0.00000 -0.01008 -0.01029 2.09514 A4 2.07793 -0.00016 0.00000 -0.00704 -0.00727 2.07066 A5 2.07883 0.00005 0.00000 -0.00379 -0.00393 2.07491 A6 1.98850 -0.00003 0.00000 -0.00599 -0.00613 1.98237 A7 2.07487 -0.00025 0.00000 -0.00293 -0.00305 2.07182 A8 2.07711 -0.00008 0.00000 -0.00179 -0.00183 2.07528 A9 1.98793 0.00003 0.00000 -0.00495 -0.00500 1.98292 A10 2.06213 0.00022 0.00000 0.00141 0.00139 2.06352 A11 2.06207 0.00043 0.00000 0.00132 0.00127 2.06334 A12 2.10544 -0.00075 0.00000 -0.01009 -0.01030 2.09514 A13 2.07487 -0.00025 0.00000 -0.00293 -0.00305 2.07183 A14 2.07711 -0.00008 0.00000 -0.00179 -0.00183 2.07528 A15 1.98793 0.00003 0.00000 -0.00495 -0.00501 1.98292 A16 2.07793 -0.00016 0.00000 -0.00704 -0.00727 2.07066 A17 2.07883 0.00005 0.00000 -0.00378 -0.00392 2.07491 A18 1.98850 -0.00003 0.00000 -0.00599 -0.00613 1.98237 D1 2.87858 -0.00025 0.00000 -0.01785 -0.01775 2.86084 D2 0.30959 0.00003 0.00000 0.01582 0.01581 0.32539 D3 -0.61499 -0.00055 0.00000 -0.04084 -0.04074 -0.65573 D4 3.09919 -0.00027 0.00000 -0.00717 -0.00718 3.09201 D5 -2.87456 0.00026 0.00000 0.01359 0.01367 -2.86090 D6 -0.31573 -0.00031 0.00000 -0.00586 -0.00584 -0.32158 D7 0.61902 0.00052 0.00000 0.03660 0.03668 0.65571 D8 -3.10533 -0.00005 0.00000 0.01716 0.01717 -3.08816 D9 -2.87457 0.00026 0.00000 0.01361 0.01369 -2.86088 D10 -0.31574 -0.00031 0.00000 -0.00584 -0.00582 -0.32156 D11 0.61903 0.00052 0.00000 0.03660 0.03668 0.65571 D12 -3.10532 -0.00005 0.00000 0.01716 0.01717 -3.08815 D13 2.87859 -0.00025 0.00000 -0.01785 -0.01775 2.86084 D14 0.30959 0.00003 0.00000 0.01582 0.01580 0.32540 D15 -0.61500 -0.00055 0.00000 -0.04083 -0.04072 -0.65572 D16 3.09919 -0.00027 0.00000 -0.00716 -0.00717 3.09202 Item Value Threshold Converged? Maximum Force 0.001622 0.000450 NO RMS Force 0.000673 0.000300 NO Maximum Displacement 0.066295 0.001800 NO RMS Displacement 0.025283 0.001200 NO Predicted change in Energy=-3.169137D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.409723 0.000240 -0.316802 2 1 0 1.791357 0.000420 -1.322658 3 6 0 0.966482 -1.204097 0.217949 4 6 0 0.967463 1.203890 0.218665 5 1 0 0.832518 -1.277196 1.282925 6 1 0 1.284119 -2.123992 -0.239888 7 1 0 0.833146 1.277418 1.283667 8 1 0 1.282585 2.124045 -0.240346 9 6 0 -1.409726 0.000271 0.316816 10 1 0 -1.791367 0.000455 1.322669 11 6 0 -0.967461 1.203919 -0.218658 12 6 0 -0.966486 -1.204069 -0.217933 13 1 0 -0.833146 1.277444 -1.283658 14 1 0 -1.282577 2.124076 0.240351 15 1 0 -0.832511 -1.277166 -1.282907 16 1 0 -1.284133 -2.123964 0.239900 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075821 0.000000 3 C 1.390269 2.122440 0.000000 4 C 1.389638 2.121985 2.407987 0.000000 5 H 2.127001 3.056262 1.075855 2.703081 0.000000 6 H 2.129331 2.437788 1.075507 3.374217 1.799991 7 H 2.127234 3.056439 2.703969 1.075953 2.554614 8 H 2.128980 2.437217 3.374386 1.075489 3.753845 9 C 2.889769 3.596499 2.665828 2.666338 2.755530 10 H 3.596504 4.453500 3.205788 3.205966 2.918689 11 C 2.666361 3.205980 3.119183 1.983729 3.413299 12 C 2.665803 3.205762 1.981504 3.119141 2.344001 13 H 2.756180 2.918960 3.413434 2.346184 3.985972 14 H 3.474131 4.049936 4.016902 2.431027 4.138749 15 H 2.755492 2.918645 2.343989 3.413248 3.058728 16 H 3.475488 4.051325 2.431441 4.018053 2.507016 6 7 8 9 10 6 H 0.000000 7 H 3.754222 0.000000 8 H 4.248037 1.800385 0.000000 9 C 3.475516 2.756153 3.474102 0.000000 10 H 4.051354 2.918942 4.049917 1.075821 0.000000 11 C 4.018091 2.346181 2.431010 1.389640 2.121988 12 C 2.431453 3.413393 4.016859 1.390270 2.122442 13 H 4.140295 3.060668 2.506302 2.127236 3.056441 14 H 4.986446 2.506317 2.609814 2.128982 2.437221 15 H 2.507015 3.985926 4.138695 2.127001 3.056263 16 H 2.612683 4.140256 4.986407 2.129334 2.437792 11 12 13 14 15 11 C 0.000000 12 C 2.407988 0.000000 13 H 1.075952 2.703971 0.000000 14 H 1.075489 3.374387 1.800383 0.000000 15 H 2.703076 1.075853 2.554611 3.753841 0.000000 16 H 3.374220 1.075508 3.754224 4.248041 1.799991 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.421313 -0.000543 -0.259921 2 1 0 -1.843046 -0.000832 -1.249634 3 6 0 -0.957249 1.203912 0.256589 4 6 0 -0.957597 -1.204076 0.257352 5 1 0 -0.780629 1.277058 1.315324 6 1 0 -1.293252 2.123721 -0.188121 7 1 0 -0.780587 -1.277555 1.316098 8 1 0 -1.290674 -2.124315 -0.188627 9 6 0 1.421314 0.000140 0.259922 10 1 0 1.843054 0.000064 1.249632 11 6 0 0.958197 -1.203626 -0.257348 12 6 0 0.956648 1.204361 -0.256593 13 1 0 0.781225 -1.277199 -1.316093 14 1 0 1.291728 -2.123699 0.188634 15 1 0 0.779981 1.277411 -1.315325 16 1 0 1.292201 2.124342 0.188107 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6202934 4.0896460 2.4909900 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 232.5769247755 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) = -231.618765700 A.U. after 13 cycles Convg = 0.7592D-08 -V/T = 2.0015 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002442252 0.000098149 -0.001610970 2 1 -0.000075080 0.000004275 -0.000112678 3 6 0.001431147 -0.001278321 0.005807075 4 6 0.001967468 0.001229334 0.005624807 5 1 0.002110158 -0.000110439 -0.000722292 6 1 0.000130040 -0.000503955 -0.000232225 7 1 0.001962147 0.000063073 -0.000872153 8 1 0.000252114 0.000501830 -0.000160332 9 6 0.002442640 0.000097292 0.001609064 10 1 0.000075365 0.000004417 0.000112657 11 6 -0.001966604 0.001224403 -0.005623173 12 6 -0.001432509 -0.001281161 -0.005805158 13 1 -0.001961728 0.000062716 0.000871381 14 1 -0.000251202 0.000502147 0.000161072 15 1 -0.002111027 -0.000110648 0.000721349 16 1 -0.000130677 -0.000503112 0.000231578 ------------------------------------------------------------------- Cartesian Forces: Max 0.005807075 RMS 0.001971195 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002713122 RMS 0.001210175 Search for a saddle point. Step number 6 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.03902 0.00316 0.01637 0.01853 0.02018 Eigenvalues --- 0.02067 0.02089 0.02317 0.02322 0.02491 Eigenvalues --- 0.02580 0.02744 0.02773 0.02893 0.03202 Eigenvalues --- 0.04646 0.09725 0.13568 0.13872 0.14320 Eigenvalues --- 0.14763 0.15224 0.15277 0.15457 0.15572 Eigenvalues --- 0.15755 0.15994 0.19056 0.32307 0.32500 Eigenvalues --- 0.33276 0.33446 0.34148 0.34852 0.36023 Eigenvalues --- 0.36480 0.36482 0.37053 0.43541 0.44310 Eigenvalues --- 0.46146 0.473261000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R16 R21 R12 R23 1 0.38415 -0.37278 0.24096 0.24096 -0.20335 R18 R5 R9 D10 D12 1 -0.20335 0.16569 0.16566 -0.15919 -0.15918 RFO step: Lambda0=1.039082164D-06 Lambda=-1.13338194D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01962638 RMS(Int)= 0.00017285 Iteration 2 RMS(Cart)= 0.00018985 RMS(Int)= 0.00006455 Iteration 3 RMS(Cart)= 0.00000004 RMS(Int)= 0.00006455 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00008 0.00000 0.00008 0.00008 2.03309 R2 2.62723 0.00210 0.00000 -0.00305 -0.00305 2.62417 R3 2.62604 0.00215 0.00000 -0.00184 -0.00180 2.62424 R4 5.03869 -0.00082 0.00000 0.03462 0.03458 5.07327 R5 5.03764 -0.00154 0.00000 0.03361 0.03351 5.07115 R6 5.20713 0.00084 0.00000 0.04552 0.04563 5.25276 R7 2.03307 -0.00267 0.00000 -0.00240 -0.00241 2.03066 R8 2.03241 0.00082 0.00000 0.00025 0.00025 2.03266 R9 5.03768 -0.00154 0.00000 0.03356 0.03346 5.07115 R10 3.74450 0.00046 0.00000 0.08654 0.08660 3.83110 R11 4.42950 0.00271 0.00000 0.09400 0.09397 4.52346 R12 4.59476 -0.00041 0.00000 0.06245 0.06246 4.65722 R13 2.03326 -0.00248 0.00000 -0.00218 -0.00215 2.03111 R14 2.03238 0.00060 0.00000 0.00062 0.00059 2.03297 R15 5.03865 -0.00082 0.00000 0.03466 0.03462 5.07326 R16 3.74871 0.00056 0.00000 0.08807 0.08810 3.83681 R17 4.43364 0.00254 0.00000 0.09175 0.09170 4.52535 R18 4.59398 -0.00006 0.00000 0.06910 0.06915 4.66313 R19 5.20720 0.00084 0.00000 0.04544 0.04555 5.25275 R20 4.42952 0.00271 0.00000 0.09397 0.09394 4.52346 R21 4.59478 -0.00041 0.00000 0.06243 0.06244 4.65722 R22 4.43364 0.00254 0.00000 0.09176 0.09171 4.52535 R23 4.59394 -0.00005 0.00000 0.06913 0.06918 4.66313 R24 2.03301 0.00008 0.00000 0.00008 0.00008 2.03309 R25 2.62604 0.00215 0.00000 -0.00184 -0.00180 2.62424 R26 2.62723 0.00210 0.00000 -0.00305 -0.00306 2.62417 R27 2.03325 -0.00247 0.00000 -0.00217 -0.00215 2.03111 R28 2.03238 0.00061 0.00000 0.00062 0.00059 2.03296 R29 2.03307 -0.00267 0.00000 -0.00240 -0.00241 2.03066 R30 2.03242 0.00081 0.00000 0.00025 0.00025 2.03266 A1 2.06334 -0.00060 0.00000 -0.00017 -0.00024 2.06309 A2 2.06351 -0.00045 0.00000 -0.00079 -0.00084 2.06267 A3 2.09514 0.00135 0.00000 0.00937 0.00919 2.10433 A4 2.07066 0.00034 0.00000 0.00441 0.00430 2.07496 A5 2.07491 -0.00010 0.00000 0.00296 0.00292 2.07783 A6 1.98237 0.00009 0.00000 0.00461 0.00455 1.98692 A7 2.07182 0.00036 0.00000 0.00329 0.00320 2.07502 A8 2.07528 -0.00011 0.00000 0.00308 0.00304 2.07832 A9 1.98292 -0.00014 0.00000 0.00528 0.00520 1.98812 A10 2.06352 -0.00045 0.00000 -0.00079 -0.00085 2.06267 A11 2.06334 -0.00060 0.00000 -0.00017 -0.00025 2.06309 A12 2.09514 0.00135 0.00000 0.00938 0.00919 2.10433 A13 2.07183 0.00036 0.00000 0.00329 0.00320 2.07502 A14 2.07528 -0.00011 0.00000 0.00308 0.00304 2.07832 A15 1.98292 -0.00014 0.00000 0.00529 0.00520 1.98812 A16 2.07066 0.00034 0.00000 0.00441 0.00430 2.07496 A17 2.07491 -0.00010 0.00000 0.00296 0.00292 2.07782 A18 1.98237 0.00009 0.00000 0.00460 0.00455 1.98692 D1 2.86084 0.00050 0.00000 0.01019 0.01026 2.87110 D2 0.32539 -0.00010 0.00000 -0.01240 -0.01242 0.31297 D3 -0.65573 0.00125 0.00000 0.03472 0.03481 -0.62092 D4 3.09201 0.00065 0.00000 0.01214 0.01213 3.10414 D5 -2.86090 0.00011 0.00000 -0.01354 -0.01352 -2.87442 D6 -0.32158 0.00025 0.00000 0.00888 0.00893 -0.31264 D7 0.65571 -0.00061 0.00000 -0.03821 -0.03819 0.61751 D8 -3.08816 -0.00047 0.00000 -0.01579 -0.01574 -3.10389 D9 -2.86088 0.00011 0.00000 -0.01355 -0.01354 -2.87442 D10 -0.32156 0.00025 0.00000 0.00887 0.00892 -0.31264 D11 0.65571 -0.00061 0.00000 -0.03821 -0.03820 0.61751 D12 -3.08815 -0.00047 0.00000 -0.01580 -0.01574 -3.10390 D13 2.86084 0.00050 0.00000 0.01018 0.01025 2.87109 D14 0.32540 -0.00010 0.00000 -0.01240 -0.01243 0.31297 D15 -0.65572 0.00125 0.00000 0.03471 0.03480 -0.62092 D16 3.09202 0.00065 0.00000 0.01213 0.01212 3.10414 Item Value Threshold Converged? Maximum Force 0.002713 0.000450 NO RMS Force 0.001210 0.000300 NO Maximum Displacement 0.044104 0.001800 NO RMS Displacement 0.019632 0.001200 NO Predicted change in Energy=-6.134275D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.408831 0.000184 -0.312982 2 1 0 1.778817 0.000666 -1.323225 3 6 0 0.987002 -1.205872 0.230934 4 6 0 0.988311 1.206242 0.232032 5 1 0 0.855830 -1.277787 1.295049 6 1 0 1.299566 -2.125241 -0.231734 7 1 0 0.854118 1.276502 1.296120 8 1 0 1.301470 2.126093 -0.229648 9 6 0 -1.408831 0.000202 0.312993 10 1 0 -1.778816 0.000688 1.323237 11 6 0 -0.988299 1.206255 -0.232021 12 6 0 -0.987018 -1.205860 -0.230923 13 1 0 -0.854104 1.276514 -1.296109 14 1 0 -1.301448 2.126109 0.229659 15 1 0 -0.855850 -1.277779 -1.295038 16 1 0 -1.299593 -2.125224 0.231748 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075863 0.000000 3 C 1.388653 2.120877 0.000000 4 C 1.388688 2.120646 2.412115 0.000000 5 H 2.127154 3.056421 1.074578 2.705172 0.000000 6 H 2.129782 2.437317 1.075639 3.377978 1.801707 7 H 2.127417 3.056763 2.704526 1.074815 2.554290 8 H 2.130249 2.437460 3.378316 1.075799 3.756287 9 C 2.886359 3.583060 2.683536 2.684656 2.779637 10 H 3.583059 4.434019 3.209153 3.209530 2.928592 11 C 2.684659 3.209533 3.151904 2.030352 3.450104 12 C 2.683536 3.209154 2.027329 3.151902 2.393710 13 H 2.777846 2.925884 3.447285 2.394712 4.020252 14 H 3.487066 4.051789 4.042165 2.467621 4.168382 15 H 2.779641 2.928598 2.393713 3.450106 3.104576 16 H 3.485635 4.051415 2.464493 4.041432 2.548451 6 7 8 9 10 6 H 0.000000 7 H 3.755612 0.000000 8 H 4.251335 1.802747 0.000000 9 C 3.485635 2.777845 3.487063 0.000000 10 H 4.051413 2.925881 4.051785 1.075863 0.000000 11 C 4.041434 2.394713 2.467620 1.388688 2.120646 12 C 2.464494 3.447283 4.042164 1.388652 2.120876 13 H 4.164508 3.104460 2.550612 2.127418 3.056763 14 H 5.005211 2.550614 2.643131 2.130248 2.437459 15 H 2.548455 4.020254 4.168385 2.127154 3.056420 16 H 2.640160 4.164504 5.005209 2.129782 2.437315 11 12 13 14 15 11 C 0.000000 12 C 2.412115 0.000000 13 H 1.074815 2.704527 0.000000 14 H 1.075799 3.378316 1.802747 0.000000 15 H 2.705175 1.074578 2.554294 3.756290 0.000000 16 H 3.377979 1.075639 3.755613 4.251334 1.801706 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.416333 0.000041 -0.277072 2 1 0 1.811882 0.000527 -1.277583 3 6 0 0.980828 -1.206021 0.255945 4 6 0 0.982078 1.206093 0.257076 5 1 0 0.822648 -1.277939 1.316381 6 1 0 1.305066 -2.125386 -0.198628 7 1 0 0.820877 1.276350 1.317409 8 1 0 1.306861 2.125948 -0.196493 9 6 0 -1.416332 0.000022 0.277071 10 1 0 -1.811880 0.000502 1.277583 11 6 0 -0.982095 1.206081 -0.257076 12 6 0 -0.980812 -1.206034 -0.255945 13 1 0 -0.820894 1.276342 -1.317408 14 1 0 -1.306892 2.125930 0.196495 15 1 0 -0.822634 -1.277952 -1.316382 16 1 0 -1.305036 -2.125403 0.198630 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5930555 4.0098529 2.4625757 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 231.5335666786 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) = -231.619300309 A.U. after 13 cycles Convg = 0.7505D-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 -0.000511061 0.000645881 -0.000299033 2 1 -0.000036327 -0.000019893 -0.000026444 3 6 -0.001063750 -0.000367470 0.001006767 4 6 -0.000463350 -0.000215497 0.001018192 5 1 0.000236566 0.000007605 -0.000256021 6 1 -0.000070094 -0.000193956 -0.000142661 7 1 0.000315701 0.000061769 -0.000479679 8 1 -0.000190454 0.000081776 -0.000066964 9 6 0.000510600 0.000646180 0.000299501 10 1 0.000036366 -0.000019835 0.000026238 11 6 0.000463698 -0.000216098 -0.001018366 12 6 0.001063665 -0.000368077 -0.001007073 13 1 -0.000315838 0.000061749 0.000479710 14 1 0.000190511 0.000081980 0.000067081 15 1 -0.000236336 0.000007747 0.000256105 16 1 0.000070104 -0.000193860 0.000142648 ------------------------------------------------------------------- Cartesian Forces: Max 0.001063750 RMS 0.000452526 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000743861 RMS 0.000263440 Search for a saddle point. Step number 7 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 Eigenvalues --- -0.04077 0.00906 0.01639 0.01878 0.02017 Eigenvalues --- 0.02064 0.02108 0.02314 0.02316 0.02470 Eigenvalues --- 0.02550 0.02724 0.02735 0.02841 0.03166 Eigenvalues --- 0.05228 0.10105 0.13716 0.14077 0.14485 Eigenvalues --- 0.14920 0.15270 0.15364 0.15531 0.15624 Eigenvalues --- 0.15802 0.16039 0.19272 0.32413 0.32584 Eigenvalues --- 0.33236 0.33473 0.34187 0.34998 0.36017 Eigenvalues --- 0.36482 0.36483 0.37390 0.43708 0.44368 Eigenvalues --- 0.46886 0.473911000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R10 R18 R23 R12 1 0.38408 -0.37185 0.22108 0.22107 -0.22060 R21 D10 D6 D12 D8 1 -0.22058 0.16096 0.16093 0.15801 0.15799 RFO step: Lambda0=1.984458156D-06 Lambda=-4.60343287D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00478636 RMS(Int)= 0.00001300 Iteration 2 RMS(Cart)= 0.00001094 RMS(Int)= 0.00000320 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000320 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 0.00001 0.00000 0.00001 0.00001 2.03309 R2 2.62417 0.00074 0.00000 0.00080 0.00080 2.62497 R3 2.62424 0.00011 0.00000 0.00119 0.00119 2.62543 R4 5.07327 -0.00040 0.00000 -0.01350 -0.01350 5.05977 R5 5.07115 -0.00039 0.00000 -0.01437 -0.01437 5.05678 R6 5.25276 0.00011 0.00000 -0.00720 -0.00720 5.24556 R7 2.03066 -0.00047 0.00000 -0.00083 -0.00083 2.02982 R8 2.03266 0.00039 0.00000 0.00058 0.00058 2.03324 R9 5.07115 -0.00039 0.00000 -0.01437 -0.01437 5.05677 R10 3.83110 -0.00033 0.00000 -0.01342 -0.01341 3.81769 R11 4.52346 0.00029 0.00000 -0.00153 -0.00153 4.52193 R12 4.65722 -0.00032 0.00000 -0.01516 -0.01516 4.64206 R13 2.03111 -0.00065 0.00000 -0.00114 -0.00114 2.02997 R14 2.03297 0.00018 0.00000 0.00021 0.00021 2.03318 R15 5.07326 -0.00040 0.00000 -0.01349 -0.01350 5.05977 R16 3.83681 -0.00006 0.00000 -0.01820 -0.01820 3.81861 R17 4.52535 0.00027 0.00000 -0.00490 -0.00490 4.52045 R18 4.66313 -0.00024 0.00000 -0.01767 -0.01767 4.64545 R19 5.25275 0.00011 0.00000 -0.00720 -0.00720 5.24556 R20 4.52346 0.00029 0.00000 -0.00152 -0.00153 4.52193 R21 4.65722 -0.00032 0.00000 -0.01516 -0.01516 4.64206 R22 4.52535 0.00027 0.00000 -0.00490 -0.00490 4.52045 R23 4.66313 -0.00024 0.00000 -0.01767 -0.01767 4.64546 R24 2.03309 0.00001 0.00000 0.00000 0.00000 2.03309 R25 2.62424 0.00011 0.00000 0.00119 0.00119 2.62543 R26 2.62417 0.00074 0.00000 0.00080 0.00080 2.62497 R27 2.03111 -0.00065 0.00000 -0.00114 -0.00114 2.02997 R28 2.03296 0.00018 0.00000 0.00022 0.00022 2.03318 R29 2.03066 -0.00047 0.00000 -0.00083 -0.00083 2.02982 R30 2.03266 0.00039 0.00000 0.00058 0.00058 2.03324 A1 2.06309 -0.00010 0.00000 -0.00018 -0.00018 2.06291 A2 2.06267 -0.00001 0.00000 -0.00001 -0.00002 2.06266 A3 2.10433 0.00014 0.00000 -0.00102 -0.00102 2.10331 A4 2.07496 0.00004 0.00000 -0.00005 -0.00005 2.07491 A5 2.07783 -0.00007 0.00000 -0.00078 -0.00078 2.07704 A6 1.98692 0.00004 0.00000 -0.00048 -0.00048 1.98644 A7 2.07502 0.00010 0.00000 -0.00066 -0.00067 2.07436 A8 2.07832 -0.00001 0.00000 -0.00149 -0.00149 2.07683 A9 1.98812 -0.00008 0.00000 -0.00159 -0.00160 1.98653 A10 2.06267 -0.00001 0.00000 -0.00001 -0.00002 2.06266 A11 2.06309 -0.00010 0.00000 -0.00018 -0.00018 2.06291 A12 2.10433 0.00014 0.00000 -0.00102 -0.00102 2.10331 A13 2.07502 0.00010 0.00000 -0.00066 -0.00067 2.07436 A14 2.07832 -0.00001 0.00000 -0.00149 -0.00149 2.07683 A15 1.98812 -0.00008 0.00000 -0.00159 -0.00160 1.98653 A16 2.07496 0.00004 0.00000 -0.00005 -0.00005 2.07491 A17 2.07782 -0.00007 0.00000 -0.00078 -0.00078 2.07704 A18 1.98692 0.00004 0.00000 -0.00048 -0.00048 1.98644 D1 2.87110 0.00009 0.00000 0.00003 0.00003 2.87113 D2 0.31297 0.00007 0.00000 0.00261 0.00261 0.31558 D3 -0.62092 0.00015 0.00000 -0.00382 -0.00382 -0.62474 D4 3.10414 0.00013 0.00000 -0.00124 -0.00124 3.10290 D5 -2.87442 0.00005 0.00000 0.00452 0.00452 -2.86990 D6 -0.31264 0.00005 0.00000 -0.00292 -0.00292 -0.31556 D7 0.61751 0.00001 0.00000 0.00841 0.00841 0.62592 D8 -3.10389 0.00001 0.00000 0.00097 0.00097 -3.10292 D9 -2.87442 0.00005 0.00000 0.00452 0.00452 -2.86990 D10 -0.31264 0.00005 0.00000 -0.00292 -0.00292 -0.31556 D11 0.61751 0.00001 0.00000 0.00841 0.00841 0.62592 D12 -3.10390 0.00001 0.00000 0.00097 0.00097 -3.10292 D13 2.87109 0.00009 0.00000 0.00004 0.00004 2.87113 D14 0.31297 0.00007 0.00000 0.00261 0.00261 0.31558 D15 -0.62092 0.00015 0.00000 -0.00382 -0.00382 -0.62474 D16 3.10414 0.00013 0.00000 -0.00124 -0.00124 3.10290 Item Value Threshold Converged? Maximum Force 0.000744 0.000450 NO RMS Force 0.000263 0.000300 YES Maximum Displacement 0.011418 0.001800 NO RMS Displacement 0.004785 0.001200 NO Predicted change in Energy=-2.208430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405243 -0.000496 -0.311809 2 1 0 1.772775 -0.001577 -1.322951 3 6 0 0.982588 -1.205811 0.234187 4 6 0 0.983442 1.206516 0.231709 5 1 0 0.853886 -1.276625 1.298232 6 1 0 1.295024 -2.125916 -0.227816 7 1 0 0.856013 1.279456 1.295839 8 1 0 1.296713 2.125247 -0.232384 9 6 0 -1.405245 -0.000479 0.311820 10 1 0 -1.772777 -0.001556 1.322962 11 6 0 -0.983428 1.206527 -0.231698 12 6 0 -0.982605 -1.205800 -0.234175 13 1 0 -0.855999 1.279465 -1.295828 14 1 0 -1.296688 2.125262 0.232395 15 1 0 -0.853903 -1.276616 -1.298220 16 1 0 -1.295052 -2.125901 0.227828 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.389077 2.121144 0.000000 4 C 1.389319 2.121203 2.412328 0.000000 5 H 2.127142 3.056256 1.074137 2.705595 0.000000 6 H 2.129933 2.437290 1.075945 3.378365 1.801311 7 H 2.127079 3.056069 2.705490 1.074212 2.556082 8 H 2.129993 2.437078 3.378211 1.075912 3.756542 9 C 2.878847 3.573834 2.675929 2.677514 2.775829 10 H 3.573834 4.424002 3.198077 3.201095 2.919892 11 C 2.677513 3.201094 3.146687 2.020723 3.447093 12 C 2.675931 3.198078 2.020234 3.146689 2.392903 13 H 2.778455 2.924424 3.449340 2.392119 4.023239 14 H 3.480724 4.045262 4.036229 2.458269 4.163389 15 H 2.775830 2.919893 2.392902 3.447095 3.107749 16 H 3.478527 4.040944 2.456471 4.036899 2.546560 6 7 8 9 10 6 H 0.000000 7 H 3.756436 0.000000 8 H 4.251165 1.801401 0.000000 9 C 3.478525 2.778456 3.480725 0.000000 10 H 4.040943 2.924426 4.045264 1.075866 0.000000 11 C 4.036896 2.392119 2.458270 1.389319 2.121203 12 C 2.456470 3.449341 4.036232 1.389077 2.121144 13 H 4.167033 3.106079 2.545669 2.127079 3.056069 14 H 5.000127 2.545668 2.634720 2.129992 2.437078 15 H 2.546558 4.023240 4.163391 2.127142 3.056256 16 H 2.629849 4.167035 5.000130 2.129933 2.437290 11 12 13 14 15 11 C 0.000000 12 C 2.412328 0.000000 13 H 1.074212 2.705490 0.000000 14 H 1.075912 3.378211 1.801401 0.000000 15 H 2.705595 1.074137 2.556083 3.756543 0.000000 16 H 3.378365 1.075944 3.756436 4.251165 1.801311 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412387 -0.000589 -0.277674 2 1 0 1.804311 -0.001672 -1.279613 3 6 0 0.976621 -1.205902 0.257921 4 6 0 0.977545 1.206425 0.255464 5 1 0 0.822174 -1.276715 1.318535 6 1 0 1.300155 -2.126008 -0.196376 7 1 0 0.824370 1.279365 1.316195 8 1 0 1.301974 2.125154 -0.200902 9 6 0 -1.412387 -0.000560 0.277674 10 1 0 -1.804311 -0.001634 1.279613 11 6 0 -0.977519 1.206445 -0.255464 12 6 0 -0.976646 -1.205882 -0.257921 13 1 0 -0.824343 1.279382 -1.316195 14 1 0 -1.301928 2.125181 0.200902 15 1 0 -0.822201 -1.276699 -1.318534 16 1 0 -1.300201 -2.125982 0.196377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909603 4.0337178 2.4716777 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 231.7643879806 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) = -231.619321689 A.U. after 10 cycles Convg = 0.7292D-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 0.000059577 0.000214161 -0.000097583 2 1 -0.000014038 -0.000023301 0.000002279 3 6 0.000001884 -0.000128950 -0.000121417 4 6 0.000014469 -0.000124845 0.000123702 5 1 -0.000065699 0.000005286 0.000068169 6 1 0.000034356 -0.000033848 -0.000011312 7 1 -0.000023806 0.000025933 0.000030872 8 1 -0.000050651 0.000065347 -0.000036737 9 6 -0.000059705 0.000214176 0.000097729 10 1 0.000014075 -0.000023317 -0.000002349 11 6 -0.000014486 -0.000124558 -0.000123682 12 6 -0.000001728 -0.000128786 0.000121360 13 1 0.000023807 0.000025948 -0.000030878 14 1 0.000050593 0.000065300 0.000036655 15 1 0.000065648 0.000005317 -0.000068172 16 1 -0.000034298 -0.000033863 0.000011364 ------------------------------------------------------------------- Cartesian Forces: Max 0.000214176 RMS 0.000077439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000110358 RMS 0.000048776 Search for a saddle point. Step number 8 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 Eigenvalues --- -0.04079 0.00852 0.01639 0.01873 0.02017 Eigenvalues --- 0.02064 0.02151 0.02316 0.02386 0.02473 Eigenvalues --- 0.02555 0.02738 0.02755 0.02848 0.03360 Eigenvalues --- 0.05207 0.10107 0.13709 0.14095 0.14479 Eigenvalues --- 0.14923 0.15278 0.15355 0.15524 0.15621 Eigenvalues --- 0.15795 0.16039 0.19305 0.32396 0.32562 Eigenvalues --- 0.33164 0.33448 0.34194 0.34972 0.36003 Eigenvalues --- 0.36482 0.36483 0.37411 0.43731 0.44360 Eigenvalues --- 0.46907 0.473761000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R10 R12 R21 R18 1 0.38192 -0.37412 -0.22326 -0.22325 0.21881 R23 D10 D6 D12 D8 1 0.21880 0.16006 0.16003 0.15753 0.15752 RFO step: Lambda0=1.832894198D-08 Lambda=-2.78428304D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00317383 RMS(Int)= 0.00000624 Iteration 2 RMS(Cart)= 0.00000445 RMS(Int)= 0.00000188 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000188 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03307 R2 2.62497 0.00010 0.00000 0.00029 0.00029 2.62527 R3 2.62543 0.00001 0.00000 0.00002 0.00002 2.62545 R4 5.05977 -0.00006 0.00000 -0.00281 -0.00282 5.05695 R5 5.05678 0.00009 0.00000 0.00162 0.00161 5.05839 R6 5.24556 0.00005 0.00000 0.00182 0.00181 5.24737 R7 2.02982 0.00011 0.00000 0.00028 0.00028 2.03010 R8 2.03324 0.00003 0.00000 0.00004 0.00004 2.03328 R9 5.05677 0.00009 0.00000 0.00162 0.00162 5.05839 R10 3.81769 -0.00004 0.00000 -0.00116 -0.00115 3.81653 R11 4.52193 -0.00009 0.00000 -0.00463 -0.00463 4.51730 R12 4.64206 0.00002 0.00000 0.00096 0.00097 4.64302 R13 2.02997 0.00001 0.00000 0.00003 0.00003 2.02999 R14 2.03318 0.00009 0.00000 0.00023 0.00023 2.03341 R15 5.05977 -0.00006 0.00000 -0.00282 -0.00282 5.05695 R16 3.81861 0.00000 0.00000 -0.00093 -0.00093 3.81769 R17 4.52045 0.00004 0.00000 0.00166 0.00166 4.52211 R18 4.64545 -0.00006 0.00000 -0.00365 -0.00364 4.64181 R19 5.24556 0.00005 0.00000 0.00182 0.00182 5.24737 R20 4.52193 -0.00009 0.00000 -0.00463 -0.00463 4.51730 R21 4.64206 0.00002 0.00000 0.00097 0.00097 4.64303 R22 4.52045 0.00004 0.00000 0.00166 0.00166 4.52211 R23 4.64546 -0.00006 0.00000 -0.00365 -0.00365 4.64181 R24 2.03309 -0.00001 0.00000 -0.00002 -0.00002 2.03307 R25 2.62543 0.00001 0.00000 0.00002 0.00002 2.62545 R26 2.62497 0.00010 0.00000 0.00029 0.00029 2.62527 R27 2.02997 0.00001 0.00000 0.00003 0.00003 2.02999 R28 2.03318 0.00009 0.00000 0.00023 0.00023 2.03341 R29 2.02982 0.00011 0.00000 0.00028 0.00028 2.03010 R30 2.03324 0.00003 0.00000 0.00004 0.00004 2.03328 A1 2.06291 0.00000 0.00000 -0.00005 -0.00005 2.06286 A2 2.06266 0.00004 0.00000 0.00023 0.00023 2.06288 A3 2.10331 -0.00004 0.00000 -0.00028 -0.00028 2.10302 A4 2.07491 -0.00003 0.00000 -0.00027 -0.00027 2.07464 A5 2.07704 0.00002 0.00000 0.00003 0.00003 2.07708 A6 1.98644 0.00002 0.00000 0.00003 0.00003 1.98647 A7 2.07436 0.00005 0.00000 0.00053 0.00053 2.07489 A8 2.07683 0.00001 0.00000 0.00024 0.00024 2.07707 A9 1.98653 -0.00003 0.00000 0.00004 0.00004 1.98657 A10 2.06266 0.00004 0.00000 0.00023 0.00023 2.06288 A11 2.06291 0.00000 0.00000 -0.00005 -0.00005 2.06286 A12 2.10331 -0.00004 0.00000 -0.00028 -0.00028 2.10302 A13 2.07436 0.00005 0.00000 0.00053 0.00053 2.07489 A14 2.07683 0.00001 0.00000 0.00024 0.00024 2.07707 A15 1.98653 -0.00003 0.00000 0.00004 0.00004 1.98657 A16 2.07491 -0.00003 0.00000 -0.00027 -0.00027 2.07464 A17 2.07704 0.00002 0.00000 0.00003 0.00003 2.07708 A18 1.98644 0.00002 0.00000 0.00003 0.00003 1.98647 D1 2.87113 0.00001 0.00000 -0.00005 -0.00005 2.87108 D2 0.31558 0.00000 0.00000 0.00031 0.00031 0.31589 D3 -0.62474 0.00003 0.00000 -0.00034 -0.00034 -0.62508 D4 3.10290 0.00002 0.00000 0.00003 0.00002 3.10292 D5 -2.86990 -0.00004 0.00000 -0.00122 -0.00122 -2.87112 D6 -0.31556 0.00003 0.00000 0.00027 0.00027 -0.31529 D7 0.62592 -0.00005 0.00000 -0.00089 -0.00089 0.62504 D8 -3.10292 0.00002 0.00000 0.00061 0.00061 -3.10231 D9 -2.86990 -0.00004 0.00000 -0.00122 -0.00122 -2.87112 D10 -0.31556 0.00003 0.00000 0.00027 0.00027 -0.31529 D11 0.62592 -0.00005 0.00000 -0.00089 -0.00089 0.62504 D12 -3.10292 0.00002 0.00000 0.00061 0.00061 -3.10231 D13 2.87113 0.00001 0.00000 -0.00006 -0.00006 2.87108 D14 0.31558 0.00000 0.00000 0.00031 0.00031 0.31589 D15 -0.62474 0.00003 0.00000 -0.00034 -0.00034 -0.62508 D16 3.10290 0.00002 0.00000 0.00003 0.00002 3.10292 Item Value Threshold Converged? Maximum Force 0.000110 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.007982 0.001800 NO RMS Displacement 0.003174 0.001200 NO Predicted change in Energy=-1.382380D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405154 0.000471 -0.312028 2 1 0 1.772505 0.001470 -1.323223 3 6 0 0.982869 -1.206187 0.231677 4 6 0 0.982634 1.206087 0.234051 5 1 0 0.854476 -1.278922 1.295777 6 1 0 1.295698 -2.125319 -0.232039 7 1 0 0.854125 1.276973 1.298204 8 1 0 1.294869 2.126214 -0.228254 9 6 0 -1.405155 0.000488 0.312039 10 1 0 -1.772507 0.001492 1.323235 11 6 0 -0.982621 1.206100 -0.234040 12 6 0 -0.982885 -1.206174 -0.231665 13 1 0 -0.854113 1.276984 -1.298193 14 1 0 -1.294846 2.126231 0.228264 15 1 0 -0.854493 -1.278912 -1.295765 16 1 0 -1.295724 -2.125302 0.232052 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389231 2.121244 0.000000 4 C 1.389330 2.121345 2.412275 0.000000 5 H 2.127235 3.056362 1.074283 2.705357 0.000000 6 H 2.130108 2.437469 1.075964 3.378389 1.801468 7 H 2.127425 3.056503 2.705575 1.074226 2.555896 8 H 2.130251 2.437547 3.378428 1.076034 3.756537 9 C 2.878766 3.573739 2.676786 2.676021 2.776790 10 H 3.573739 4.423896 3.200326 3.198151 2.922542 11 C 2.676022 3.198152 3.146295 2.020232 3.448275 12 C 2.676785 3.200325 2.019623 3.146293 2.390454 13 H 2.776021 2.920049 3.446903 2.392997 4.022513 14 H 3.478616 4.041085 4.036459 2.456341 4.165841 15 H 2.776790 2.922542 2.390454 3.448274 3.104299 16 H 3.479896 4.044264 2.456982 4.035973 2.543862 6 7 8 9 10 6 H 0.000000 7 H 3.756623 0.000000 8 H 4.251535 1.801538 0.000000 9 C 3.479897 2.776019 3.478614 0.000000 10 H 4.044266 2.920047 4.041083 1.075855 0.000000 11 C 4.035975 2.392997 2.456340 1.389330 2.121345 12 C 2.456983 3.446901 4.036457 1.389230 2.121244 13 H 4.163416 3.107950 2.546387 2.127425 3.056503 14 H 4.999847 2.546387 2.629644 2.130251 2.437547 15 H 2.543863 4.022512 4.165840 2.127235 3.056361 16 H 2.632651 4.163413 4.999845 2.130107 2.437469 11 12 13 14 15 11 C 0.000000 12 C 2.412275 0.000000 13 H 1.074226 2.705575 0.000000 14 H 1.076034 3.378428 1.801537 0.000000 15 H 2.705357 1.074283 2.555897 3.756537 0.000000 16 H 3.378389 1.075964 3.756624 4.251535 1.801468 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.412364 -0.000370 0.277585 2 1 0 1.804329 -0.001376 1.279496 3 6 0 0.976931 1.206294 -0.255633 4 6 0 0.976600 -1.205980 -0.258001 5 1 0 0.822560 1.279031 -1.316276 6 1 0 1.301018 2.125420 0.200297 7 1 0 0.822110 -1.276864 -1.318693 8 1 0 1.300030 -2.126113 0.196531 9 6 0 -1.412363 -0.000344 -0.277585 10 1 0 -1.804329 -0.001342 -1.279496 11 6 0 -0.976623 -1.205963 0.258001 12 6 0 -0.976907 1.206312 0.255633 13 1 0 -0.822136 -1.276849 1.318693 14 1 0 -1.300072 -2.126088 -0.196532 15 1 0 -0.822536 1.279046 1.316276 16 1 0 -1.300977 2.125445 -0.200297 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5909083 4.0350371 2.4722085 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 231.7755127010 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) = -231.619321652 A.U. after 14 cycles Convg = 0.4448D-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 0.000027271 0.000082420 0.000019361 2 1 -0.000001655 0.000012675 0.000006048 3 6 -0.000015200 -0.000029334 0.000242632 4 6 0.000048313 -0.000004438 -0.000214023 5 1 0.000104244 -0.000005250 -0.000011418 6 1 -0.000023117 -0.000021733 -0.000018232 7 1 -0.000048934 -0.000005944 -0.000004862 8 1 0.000038749 -0.000028209 0.000031619 9 6 -0.000027324 0.000082427 -0.000019373 10 1 0.000001668 0.000012687 -0.000006048 11 6 -0.000048261 -0.000004653 0.000214037 12 6 0.000015146 -0.000029579 -0.000242600 13 1 0.000048956 -0.000005962 0.000004855 14 1 -0.000038702 -0.000028163 -0.000031583 15 1 -0.000104220 -0.000005246 0.000011396 16 1 0.000023067 -0.000021699 0.000018191 ------------------------------------------------------------------- Cartesian Forces: Max 0.000242632 RMS 0.000074817 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000141351 RMS 0.000049162 Search for a saddle point. Step number 9 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 Eigenvalues --- -0.04084 0.00652 0.01639 0.01821 0.02017 Eigenvalues --- 0.02064 0.02237 0.02316 0.02472 0.02473 Eigenvalues --- 0.02713 0.02736 0.02849 0.03159 0.05005 Eigenvalues --- 0.05226 0.10103 0.13705 0.14119 0.14475 Eigenvalues --- 0.14924 0.15314 0.15359 0.15522 0.15622 Eigenvalues --- 0.15830 0.16039 0.19336 0.32402 0.32556 Eigenvalues --- 0.33166 0.33492 0.34401 0.34961 0.36007 Eigenvalues --- 0.36482 0.36483 0.37460 0.44353 0.44394 Eigenvalues --- 0.46961 0.473831000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R16 R12 R21 R18 1 0.38245 -0.37651 0.22000 0.21997 -0.20361 R23 D10 D6 D12 D8 1 -0.20359 -0.16031 -0.16028 -0.15948 -0.15947 RFO step: Lambda0=2.258369026D-08 Lambda=-1.61791168D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00152989 RMS(Int)= 0.00000139 Iteration 2 RMS(Cart)= 0.00000139 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R2 2.62527 0.00010 0.00000 -0.00004 -0.00004 2.62522 R3 2.62545 -0.00009 0.00000 0.00001 0.00001 2.62546 R4 5.05695 0.00006 0.00000 0.00149 0.00149 5.05843 R5 5.05839 -0.00004 0.00000 -0.00032 -0.00032 5.05807 R6 5.24737 -0.00002 0.00000 -0.00034 -0.00034 5.24703 R7 2.03010 -0.00009 0.00000 -0.00009 -0.00009 2.03001 R8 2.03328 0.00004 0.00000 0.00007 0.00007 2.03335 R9 5.05839 -0.00004 0.00000 -0.00032 -0.00032 5.05807 R10 3.81653 0.00001 0.00000 0.00126 0.00126 3.81780 R11 4.51730 0.00014 0.00000 0.00304 0.00304 4.52034 R12 4.64302 -0.00004 0.00000 -0.00011 -0.00011 4.64292 R13 2.02999 0.00005 0.00000 0.00005 0.00005 2.03005 R14 2.03341 -0.00006 0.00000 -0.00007 -0.00008 2.03334 R15 5.05695 0.00006 0.00000 0.00149 0.00149 5.05843 R16 3.81769 0.00001 0.00000 0.00042 0.00042 3.81810 R17 4.52211 -0.00009 0.00000 -0.00142 -0.00142 4.52068 R18 4.64181 0.00006 0.00000 0.00151 0.00151 4.64332 R19 5.24737 -0.00002 0.00000 -0.00034 -0.00034 5.24703 R20 4.51730 0.00014 0.00000 0.00304 0.00304 4.52034 R21 4.64303 -0.00004 0.00000 -0.00011 -0.00011 4.64292 R22 4.52211 -0.00009 0.00000 -0.00142 -0.00142 4.52069 R23 4.64181 0.00006 0.00000 0.00151 0.00151 4.64332 R24 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03307 R25 2.62545 -0.00009 0.00000 0.00001 0.00001 2.62546 R26 2.62527 0.00010 0.00000 -0.00004 -0.00004 2.62522 R27 2.02999 0.00005 0.00000 0.00005 0.00005 2.03005 R28 2.03341 -0.00006 0.00000 -0.00007 -0.00008 2.03334 R29 2.03010 -0.00009 0.00000 -0.00009 -0.00009 2.03001 R30 2.03328 0.00004 0.00000 0.00007 0.00007 2.03335 A1 2.06286 0.00000 0.00000 0.00001 0.00001 2.06287 A2 2.06288 -0.00002 0.00000 -0.00010 -0.00010 2.06278 A3 2.10302 0.00002 0.00000 0.00011 0.00011 2.10314 A4 2.07464 0.00002 0.00000 0.00014 0.00014 2.07478 A5 2.07708 -0.00001 0.00000 0.00005 0.00005 2.07713 A6 1.98647 -0.00001 0.00000 0.00004 0.00004 1.98650 A7 2.07489 -0.00003 0.00000 -0.00012 -0.00012 2.07476 A8 2.07707 0.00001 0.00000 -0.00001 -0.00001 2.07706 A9 1.98657 0.00000 0.00000 -0.00002 -0.00002 1.98655 A10 2.06288 -0.00002 0.00000 -0.00010 -0.00010 2.06278 A11 2.06286 0.00000 0.00000 0.00001 0.00001 2.06287 A12 2.10302 0.00002 0.00000 0.00011 0.00011 2.10314 A13 2.07489 -0.00003 0.00000 -0.00012 -0.00012 2.07476 A14 2.07707 0.00001 0.00000 -0.00001 -0.00001 2.07706 A15 1.98657 0.00000 0.00000 -0.00002 -0.00002 1.98655 A16 2.07464 0.00002 0.00000 0.00014 0.00014 2.07478 A17 2.07708 -0.00001 0.00000 0.00005 0.00005 2.07713 A18 1.98647 -0.00001 0.00000 0.00004 0.00004 1.98650 D1 2.87108 0.00000 0.00000 0.00011 0.00011 2.87119 D2 0.31589 0.00000 0.00000 -0.00031 -0.00031 0.31558 D3 -0.62508 -0.00001 0.00000 0.00017 0.00017 -0.62491 D4 3.10292 -0.00001 0.00000 -0.00025 -0.00026 3.10266 D5 -2.87112 0.00002 0.00000 0.00009 0.00009 -2.87103 D6 -0.31529 -0.00001 0.00000 -0.00019 -0.00019 -0.31547 D7 0.62504 0.00003 0.00000 0.00001 0.00001 0.62505 D8 -3.10231 0.00000 0.00000 -0.00027 -0.00027 -3.10258 D9 -2.87112 0.00002 0.00000 0.00009 0.00009 -2.87103 D10 -0.31529 -0.00001 0.00000 -0.00019 -0.00019 -0.31547 D11 0.62504 0.00003 0.00000 0.00001 0.00001 0.62505 D12 -3.10231 0.00000 0.00000 -0.00027 -0.00027 -3.10258 D13 2.87108 0.00000 0.00000 0.00011 0.00011 2.87119 D14 0.31589 0.00000 0.00000 -0.00031 -0.00031 0.31558 D15 -0.62508 -0.00001 0.00000 0.00017 0.00017 -0.62491 D16 3.10292 -0.00001 0.00000 -0.00025 -0.00026 3.10266 Item Value Threshold Converged? Maximum Force 0.000141 0.000450 YES RMS Force 0.000049 0.000300 YES Maximum Displacement 0.003859 0.001800 NO RMS Displacement 0.001531 0.001200 NO Predicted change in Energy=-7.975399D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405274 0.000017 -0.311945 2 1 0 1.772584 -0.000012 -1.323153 3 6 0 0.982908 -1.206042 0.232967 4 6 0 0.983025 1.206297 0.232888 5 1 0 0.854414 -1.277814 1.297075 6 1 0 1.295377 -2.125718 -0.229998 7 1 0 0.854671 1.278223 1.297018 8 1 0 1.295584 2.125839 -0.230270 9 6 0 -1.405276 0.000034 0.311957 10 1 0 -1.772586 0.000010 1.323164 11 6 0 -0.983012 1.206309 -0.232877 12 6 0 -0.982924 -1.206030 -0.232955 13 1 0 -0.854657 1.278233 -1.297007 14 1 0 -1.295560 2.125855 0.230280 15 1 0 -0.854432 -1.277804 -1.297063 16 1 0 -1.295404 -2.125702 0.230010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389209 2.121228 0.000000 4 C 1.389334 2.121285 2.412339 0.000000 5 H 2.127262 3.056371 1.074238 2.705520 0.000000 6 H 2.130151 2.437486 1.076001 3.378484 1.801483 7 H 2.127378 3.056427 2.705591 1.074254 2.556036 8 H 2.130216 2.437451 3.378429 1.075995 3.756629 9 C 2.878966 3.573847 2.676617 2.676808 2.776608 10 H 3.573847 4.423938 3.199349 3.199566 2.921411 11 C 2.676808 3.199566 3.146631 2.020454 3.447862 12 C 2.676617 3.199349 2.020292 3.146631 2.392061 13 H 2.776954 2.921813 3.448056 2.392243 4.022880 14 H 3.479612 4.043016 4.036454 2.457141 4.164781 15 H 2.776608 2.921411 2.392061 3.447862 3.106397 16 H 3.479376 4.042700 2.456926 4.036516 2.545439 6 7 8 9 10 6 H 0.000000 7 H 3.756702 0.000000 8 H 4.251557 1.801517 0.000000 9 C 3.479377 2.776954 3.479612 0.000000 10 H 4.042700 2.921813 4.043015 1.075852 0.000000 11 C 4.036517 2.392244 2.457141 1.389334 2.121285 12 C 2.456927 3.448055 4.036453 1.389209 2.121228 13 H 4.165097 3.106569 2.545565 2.127378 3.056427 14 H 5.000068 2.545566 2.631755 2.130216 2.437451 15 H 2.545439 4.022880 4.164781 2.127262 3.056371 16 H 2.631302 4.165097 5.000067 2.130151 2.437486 11 12 13 14 15 11 C 0.000000 12 C 2.412339 0.000000 13 H 1.074254 2.705591 0.000000 14 H 1.075995 3.378429 1.801517 0.000000 15 H 2.705521 1.074238 2.556037 3.756629 0.000000 16 H 3.378484 1.076001 3.756702 4.251556 1.801483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412452 -0.000073 0.277653 2 1 0 -1.804266 -0.000100 1.279621 3 6 0 -0.976956 -1.206135 -0.256817 4 6 0 -0.977057 1.206204 -0.256741 5 1 0 -0.822600 -1.277908 -1.317481 6 1 0 -1.300607 -2.125809 0.198405 7 1 0 -0.822840 1.278128 -1.317432 8 1 0 -1.300791 2.125748 0.198672 9 6 0 1.412452 -0.000076 -0.277653 10 1 0 1.804266 -0.000104 -1.279621 11 6 0 0.977060 1.206202 0.256741 12 6 0 0.976953 -1.206138 0.256817 13 1 0 0.822842 1.278126 1.317431 14 1 0 1.300796 2.125745 -0.198672 15 1 0 0.822597 -1.277910 1.317481 16 1 0 1.300602 -2.125812 -0.198405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906935 4.0339756 2.4717589 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 231.7623234195 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) = -231.619322455 A.U. after 13 cycles Convg = 0.3604D-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 0.000005498 0.000088857 0.000005852 2 1 0.000000626 -0.000002615 0.000002067 3 6 0.000002054 -0.000046146 0.000019505 4 6 -0.000008102 -0.000043991 -0.000016930 5 1 0.000010321 0.000000367 0.000002835 6 1 0.000004988 0.000007384 0.000002859 7 1 0.000008046 -0.000001698 -0.000010453 8 1 0.000003252 -0.000002132 0.000004915 9 6 -0.000005513 0.000088869 -0.000005827 10 1 -0.000000623 -0.000002613 -0.000002067 11 6 0.000008118 -0.000044015 0.000016919 12 6 -0.000002060 -0.000046202 -0.000019518 13 1 -0.000008056 -0.000001701 0.000010454 14 1 -0.000003242 -0.000002122 -0.000004911 15 1 -0.000010309 0.000000370 -0.000002835 16 1 -0.000004998 0.000007387 -0.000002865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088869 RMS 0.000023449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047201 RMS 0.000011865 Search for a saddle point. Step number 10 out of a maximum of 74 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 7 8 9 10 Eigenvalues --- -0.04021 0.00830 0.01639 0.01725 0.02017 Eigenvalues --- 0.02064 0.02237 0.02316 0.02426 0.02473 Eigenvalues --- 0.02712 0.02736 0.02848 0.03471 0.04988 Eigenvalues --- 0.05259 0.10106 0.13707 0.14111 0.14477 Eigenvalues --- 0.14927 0.15325 0.15357 0.15523 0.15618 Eigenvalues --- 0.15822 0.16039 0.19341 0.32400 0.32561 Eigenvalues --- 0.33166 0.33542 0.34416 0.34927 0.36006 Eigenvalues --- 0.36482 0.36483 0.37485 0.44095 0.44355 Eigenvalues --- 0.46865 0.473791000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R16 R10 R12 R21 R18 1 0.38345 -0.37448 -0.21778 -0.21773 0.20628 R23 D10 D6 D12 D8 1 0.20625 0.16254 0.16251 0.16225 0.16224 RFO step: Lambda0=7.474257428D-10 Lambda=-4.05357584D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00014476 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R2 2.62522 0.00004 0.00000 0.00007 0.00007 2.62529 R3 2.62546 -0.00005 0.00000 -0.00012 -0.00012 2.62534 R4 5.05843 -0.00001 0.00000 0.00002 0.00002 5.05845 R5 5.05807 0.00001 0.00000 0.00025 0.00025 5.05832 R6 5.24703 0.00001 0.00000 0.00045 0.00045 5.24748 R7 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 5.05807 0.00001 0.00000 0.00025 0.00025 5.05832 R10 3.81780 0.00000 0.00000 0.00024 0.00024 3.81804 R11 4.52034 0.00001 0.00000 0.00033 0.00033 4.52067 R12 4.64292 0.00000 0.00000 0.00040 0.00040 4.64332 R13 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R14 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03332 R15 5.05843 -0.00001 0.00000 0.00002 0.00002 5.05845 R16 3.81810 0.00000 0.00000 0.00014 0.00014 3.81825 R17 4.52068 0.00000 0.00000 0.00021 0.00021 4.52089 R18 4.64332 0.00000 0.00000 0.00024 0.00024 4.64356 R19 5.24703 0.00001 0.00000 0.00045 0.00045 5.24748 R20 4.52034 0.00001 0.00000 0.00033 0.00033 4.52067 R21 4.64292 0.00000 0.00000 0.00040 0.00040 4.64332 R22 4.52069 0.00000 0.00000 0.00021 0.00021 4.52089 R23 4.64332 0.00000 0.00000 0.00024 0.00024 4.64356 R24 2.03307 0.00000 0.00000 -0.00001 -0.00001 2.03306 R25 2.62546 -0.00005 0.00000 -0.00012 -0.00012 2.62534 R26 2.62522 0.00004 0.00000 0.00007 0.00007 2.62529 R27 2.03005 -0.00001 0.00000 -0.00004 -0.00004 2.03001 R28 2.03334 -0.00001 0.00000 -0.00001 -0.00001 2.03332 R29 2.03001 0.00000 0.00000 0.00000 0.00000 2.03002 R30 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 2.06287 0.00000 0.00000 -0.00001 -0.00001 2.06286 A2 2.06278 0.00001 0.00000 0.00002 0.00002 2.06281 A3 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A4 2.07478 0.00000 0.00000 -0.00005 -0.00005 2.07473 A5 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07708 A6 1.98650 0.00000 0.00000 0.00000 0.00000 1.98650 A7 2.07476 -0.00001 0.00000 -0.00005 -0.00005 2.07471 A8 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A9 1.98655 0.00000 0.00000 -0.00002 -0.00002 1.98653 A10 2.06278 0.00001 0.00000 0.00002 0.00002 2.06281 A11 2.06287 0.00000 0.00000 -0.00001 -0.00001 2.06286 A12 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A13 2.07476 -0.00001 0.00000 -0.00005 -0.00005 2.07471 A14 2.07706 0.00000 0.00000 0.00000 0.00000 2.07706 A15 1.98655 0.00000 0.00000 -0.00002 -0.00002 1.98653 A16 2.07478 0.00000 0.00000 -0.00005 -0.00005 2.07473 A17 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07708 A18 1.98650 0.00000 0.00000 0.00000 0.00000 1.98650 D1 2.87119 0.00000 0.00000 -0.00015 -0.00015 2.87104 D2 0.31558 0.00000 0.00000 0.00003 0.00003 0.31561 D3 -0.62491 0.00000 0.00000 -0.00010 -0.00010 -0.62500 D4 3.10266 0.00001 0.00000 0.00008 0.00008 3.10275 D5 -2.87103 0.00001 0.00000 0.00002 0.00002 -2.87101 D6 -0.31547 0.00000 0.00000 -0.00010 -0.00010 -0.31558 D7 0.62505 0.00001 0.00000 -0.00002 -0.00002 0.62502 D8 -3.10258 0.00000 0.00000 -0.00015 -0.00015 -3.10273 D9 -2.87103 0.00001 0.00000 0.00002 0.00002 -2.87101 D10 -0.31547 0.00000 0.00000 -0.00010 -0.00010 -0.31558 D11 0.62505 0.00001 0.00000 -0.00002 -0.00002 0.62503 D12 -3.10258 0.00000 0.00000 -0.00015 -0.00015 -3.10273 D13 2.87119 0.00000 0.00000 -0.00015 -0.00015 2.87104 D14 0.31558 0.00000 0.00000 0.00003 0.00003 0.31561 D15 -0.62491 0.00000 0.00000 -0.00010 -0.00010 -0.62500 D16 3.10266 0.00001 0.00000 0.00008 0.00008 3.10275 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000380 0.001800 YES RMS Displacement 0.000145 0.001200 YES Predicted change in Energy=-1.989388D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,12) 2.6766 -DE/DX = 0.0 ! ! R6 R(1,15) 2.7766 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,6) 1.076 -DE/DX = 0.0 ! ! R9 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R10 R(3,12) 2.0203 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3921 -DE/DX = 0.0 ! ! R12 R(3,16) 2.4569 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0743 -DE/DX = 0.0 ! ! R14 R(4,8) 1.076 -DE/DX = 0.0 ! ! R15 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R16 R(4,11) 2.0205 -DE/DX = 0.0 ! ! R17 R(4,13) 2.3922 -DE/DX = 0.0 ! ! R18 R(4,14) 2.4571 -DE/DX = 0.0 ! ! R19 R(5,9) 2.7766 -DE/DX = 0.0 ! ! R20 R(5,12) 2.3921 -DE/DX = 0.0 ! ! R21 R(6,12) 2.4569 -DE/DX = 0.0 ! ! R22 R(7,11) 2.3922 -DE/DX = 0.0 ! ! R23 R(8,11) 2.4571 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R25 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R26 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R27 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R28 R(11,14) 1.076 -DE/DX = 0.0 ! ! R29 R(12,15) 1.0742 -DE/DX = 0.0 ! ! R30 R(12,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1938 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1888 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5009 -DE/DX = 0.0 ! ! A4 A(1,3,5) 118.8761 -DE/DX = 0.0 ! ! A5 A(1,3,6) 119.0107 -DE/DX = 0.0 ! ! A6 A(5,3,6) 113.8183 -DE/DX = 0.0 ! ! A7 A(1,4,7) 118.8752 -DE/DX = 0.0 ! ! A8 A(1,4,8) 119.0067 -DE/DX = 0.0 ! ! A9 A(7,4,8) 113.8209 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1887 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.1938 -DE/DX = 0.0 ! ! A12 A(11,9,12) 120.5009 -DE/DX = 0.0 ! ! A13 A(9,11,13) 118.8752 -DE/DX = 0.0 ! ! A14 A(9,11,14) 119.0067 -DE/DX = 0.0 ! ! A15 A(13,11,14) 113.8209 -DE/DX = 0.0 ! ! A16 A(9,12,15) 118.8761 -DE/DX = 0.0 ! ! A17 A(9,12,16) 119.0107 -DE/DX = 0.0 ! ! A18 A(15,12,16) 113.8183 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 164.5071 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 18.0812 -DE/DX = 0.0 ! ! D3 D(4,1,3,5) -35.8045 -DE/DX = 0.0 ! ! D4 D(4,1,3,6) 177.7695 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) -164.4979 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -18.0754 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 35.8127 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) -177.7648 -DE/DX = 0.0 ! ! D9 D(10,9,11,13) -164.4979 -DE/DX = 0.0 ! ! D10 D(10,9,11,14) -18.0754 -DE/DX = 0.0 ! ! D11 D(12,9,11,13) 35.8127 -DE/DX = 0.0 ! ! D12 D(12,9,11,14) -177.7648 -DE/DX = 0.0 ! ! D13 D(10,9,12,15) 164.5071 -DE/DX = 0.0 ! ! D14 D(10,9,12,16) 18.0811 -DE/DX = 0.0 ! ! D15 D(11,9,12,15) -35.8045 -DE/DX = 0.0 ! ! D16 D(11,9,12,16) 177.7695 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405274 0.000017 -0.311945 2 1 0 1.772584 -0.000012 -1.323153 3 6 0 0.982908 -1.206042 0.232967 4 6 0 0.983025 1.206297 0.232888 5 1 0 0.854414 -1.277814 1.297075 6 1 0 1.295377 -2.125718 -0.229998 7 1 0 0.854671 1.278223 1.297018 8 1 0 1.295584 2.125839 -0.230270 9 6 0 -1.405276 0.000034 0.311957 10 1 0 -1.772586 0.000010 1.323164 11 6 0 -0.983012 1.206309 -0.232877 12 6 0 -0.982924 -1.206030 -0.232955 13 1 0 -0.854657 1.278233 -1.297007 14 1 0 -1.295560 2.125855 0.230280 15 1 0 -0.854432 -1.277804 -1.297063 16 1 0 -1.295404 -2.125702 0.230010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389209 2.121228 0.000000 4 C 1.389334 2.121285 2.412339 0.000000 5 H 2.127262 3.056371 1.074238 2.705520 0.000000 6 H 2.130151 2.437486 1.076001 3.378484 1.801483 7 H 2.127378 3.056427 2.705591 1.074254 2.556036 8 H 2.130216 2.437451 3.378429 1.075995 3.756629 9 C 2.878966 3.573847 2.676617 2.676808 2.776608 10 H 3.573847 4.423938 3.199349 3.199566 2.921411 11 C 2.676808 3.199566 3.146631 2.020454 3.447862 12 C 2.676617 3.199349 2.020292 3.146631 2.392061 13 H 2.776954 2.921813 3.448056 2.392243 4.022880 14 H 3.479612 4.043016 4.036454 2.457141 4.164781 15 H 2.776608 2.921411 2.392061 3.447862 3.106397 16 H 3.479376 4.042700 2.456926 4.036516 2.545439 6 7 8 9 10 6 H 0.000000 7 H 3.756702 0.000000 8 H 4.251557 1.801517 0.000000 9 C 3.479377 2.776954 3.479612 0.000000 10 H 4.042700 2.921813 4.043015 1.075852 0.000000 11 C 4.036517 2.392244 2.457141 1.389334 2.121285 12 C 2.456927 3.448055 4.036453 1.389209 2.121228 13 H 4.165097 3.106569 2.545565 2.127378 3.056427 14 H 5.000068 2.545566 2.631755 2.130216 2.437451 15 H 2.545439 4.022880 4.164781 2.127262 3.056371 16 H 2.631302 4.165097 5.000067 2.130151 2.437486 11 12 13 14 15 11 C 0.000000 12 C 2.412339 0.000000 13 H 1.074254 2.705591 0.000000 14 H 1.075995 3.378429 1.801517 0.000000 15 H 2.705521 1.074238 2.556037 3.756629 0.000000 16 H 3.378484 1.076001 3.756702 4.251556 1.801483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412452 -0.000073 0.277653 2 1 0 -1.804266 -0.000100 1.279621 3 6 0 -0.976956 -1.206135 -0.256817 4 6 0 -0.977057 1.206204 -0.256741 5 1 0 -0.822600 -1.277908 -1.317481 6 1 0 -1.300607 -2.125809 0.198405 7 1 0 -0.822840 1.278128 -1.317432 8 1 0 -1.300791 2.125748 0.198672 9 6 0 1.412452 -0.000076 -0.277653 10 1 0 1.804266 -0.000104 -1.279621 11 6 0 0.977060 1.206202 0.256741 12 6 0 0.976953 -1.206138 0.256817 13 1 0 0.822842 1.278126 1.317431 14 1 0 1.300796 2.125745 -0.198672 15 1 0 0.822597 -1.277910 1.317481 16 1 0 1.300602 -2.125812 -0.198405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906935 4.0339756 2.4717589 ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88003 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98263 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45975 1.48856 1.61265 1.62744 1.67686 Alpha virt. eigenvalues -- 1.77721 1.95845 2.00062 2.28243 2.30815 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303764 0.407691 0.438449 0.438458 -0.049729 -0.044479 2 H 0.407691 0.468727 -0.042379 -0.042373 0.002274 -0.002378 3 C 0.438449 -0.042379 5.373273 -0.112855 0.397092 0.387645 4 C 0.438458 -0.042373 -0.112855 5.373108 0.000554 0.003385 5 H -0.049729 0.002274 0.397092 0.000554 0.474383 -0.024074 6 H -0.044479 -0.002378 0.387645 0.003385 -0.024074 0.471746 7 H -0.049723 0.002274 0.000557 0.397078 0.001855 -0.000042 8 H -0.044479 -0.002377 0.003386 0.387639 -0.000042 -0.000062 9 C -0.052670 0.000010 -0.055839 -0.055802 -0.006393 0.001084 10 H 0.000010 0.000004 0.000216 0.000217 0.000398 -0.000016 11 C -0.055802 0.000217 -0.018451 0.093343 0.000461 0.000187 12 C -0.055839 0.000216 0.093262 -0.018451 -0.021016 -0.010557 13 H -0.006386 0.000398 0.000461 -0.021004 -0.000005 -0.000011 14 H 0.001083 -0.000016 0.000187 -0.010550 -0.000011 0.000000 15 H -0.006393 0.000398 -0.021016 0.000461 0.000960 -0.000564 16 H 0.001084 -0.000016 -0.010557 0.000187 -0.000564 -0.000293 7 8 9 10 11 12 1 C -0.049723 -0.044479 -0.052670 0.000010 -0.055802 -0.055839 2 H 0.002274 -0.002377 0.000010 0.000004 0.000217 0.000216 3 C 0.000557 0.003386 -0.055839 0.000216 -0.018451 0.093262 4 C 0.397078 0.387639 -0.055802 0.000217 0.093343 -0.018451 5 H 0.001855 -0.000042 -0.006393 0.000398 0.000461 -0.021016 6 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 -0.010557 7 H 0.474391 -0.024074 -0.006386 0.000398 -0.021004 0.000461 8 H -0.024074 0.471760 0.001083 -0.000016 -0.010550 0.000187 9 C -0.006386 0.001083 5.303764 0.407691 0.438458 0.438449 10 H 0.000398 -0.000016 0.407691 0.468727 -0.042373 -0.042379 11 C -0.021004 -0.010550 0.438458 -0.042373 5.373108 -0.112855 12 C 0.000461 0.000187 0.438449 -0.042379 -0.112855 5.373273 13 H 0.000959 -0.000563 -0.049723 0.002274 0.397078 0.000557 14 H -0.000563 -0.000292 -0.044479 -0.002377 0.387639 0.003386 15 H -0.000005 -0.000011 -0.049729 0.002274 0.000554 0.397092 16 H -0.000011 0.000000 -0.044479 -0.002378 0.003385 0.387645 13 14 15 16 1 C -0.006386 0.001083 -0.006393 0.001084 2 H 0.000398 -0.000016 0.000398 -0.000016 3 C 0.000461 0.000187 -0.021016 -0.010557 4 C -0.021004 -0.010550 0.000461 0.000187 5 H -0.000005 -0.000011 0.000960 -0.000564 6 H -0.000011 0.000000 -0.000564 -0.000293 7 H 0.000959 -0.000563 -0.000005 -0.000011 8 H -0.000563 -0.000292 -0.000011 0.000000 9 C -0.049723 -0.044479 -0.049729 -0.044479 10 H 0.002274 -0.002377 0.002274 -0.002378 11 C 0.397078 0.387639 0.000554 0.003385 12 C 0.000557 0.003386 0.397092 0.387645 13 H 0.474391 -0.024074 0.001855 -0.000042 14 H -0.024074 0.471760 -0.000042 -0.000062 15 H 0.001855 -0.000042 0.474383 -0.024074 16 H -0.000042 -0.000062 -0.024074 0.471746 Mulliken atomic charges: 1 1 C -0.225039 2 H 0.207330 3 C -0.433430 4 C -0.433394 5 H 0.223855 6 H 0.218427 7 H 0.223837 8 H 0.218413 9 C -0.225039 10 H 0.207330 11 C -0.433394 12 C -0.433430 13 H 0.223837 14 H 0.218413 15 H 0.223855 16 H 0.218427 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017709 3 C 0.008853 4 C 0.008856 9 C -0.017709 11 C 0.008856 12 C 0.008853 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.8694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6415 ZZ= -36.8765 XY= 0.0000 XZ= -2.0260 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3233 ZZ= 2.0883 XY= 0.0000 XZ= -2.0260 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0024 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0010 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0005 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6225 YYYY= -308.2156 ZZZZ= -86.4977 XXXY= 0.0001 XXXZ= -13.2378 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6560 ZZZY= 0.0000 XXYY= -111.4806 XXZZ= -73.4606 YYZZ= -68.8254 XXYZ= 0.0000 YYXZ= -4.0267 ZZXY= 0.0000 N-N= 2.317623234195D+02 E-N=-1.001865436677D+03 KE= 2.312267489315D+02 1|1|UNPC-CH-LAPTOP-01|FTS|RHF|3-21G|C6H10|KMT07|12-Feb-2010|0||# opt=( ts,modredundant) freq hf/3-21g geom=connectivity||khaiming_chair_ts_mo dredundant_opt+freq||0,1|C,1.4052743621,0.0000171452,-0.3119453364|H,1 .7725842789,-0.0000123701,-1.323153049|C,0.9829077999,-1.2060419279,0. 2329672133|C,0.9830245039,1.2062973181,0.2328877812|H,0.8544144375,-1. 2778135879,1.2970746179|H,1.2953768073,-2.1257178084,-0.2299977179|H,0 .8546711892,1.2782227123,1.2970182199|H,1.2955840346,2.1258387349,-0.2 302695793|C,-1.4052759822,0.0000343237,0.311956661|H,-1.7725859678,0.0 000097192,1.3231643534|C,-0.9830116399,1.2063091822,-0.2328769715|C,-0 .9829239138,-1.206030086,-0.2329552193|H,-0.8546573021,1.2782325997,-1 .2970074237|H,-1.2955602129,2.1258545174,0.2302799787|H,-0.8544315581, -1.2778039469,-1.2970625963|H,-1.2954039266,-2.1257019455,0.2300102879 ||Version=IA32W-G09RevA.02|State=1-A|HF=-231.6193225|RMSD=3.604e-009|R MSF=2.345e-005|Dipole=0.,-0.0000836,0.|Quadrupole=-4.093379,2.4707851, 1.6225939,0.0000386,-1.3688182,0.0000078|PG=C01 [X(C6H10)]||@ CONFIDENCE: THAT QUIET ASSURED FEELING YOU HAVE JUST BEFORE YOU FALL FLAT ON YOUR FACE. Job cpu time: 0 days 0 hours 2 minutes 47.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 12 14:14:28 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,18=20,30=1/3; 99//99; --------------------------------------- khaiming_chair_ts_modredundant_opt+freq --------------------------------------- Redundant internal coordinates taken from checkpoint file: F:\3rd Year Computational Lab\Module 3\Cope Rearrangement\Chair and Boat\khaiming_chair_ts_modredundant_opt+freq.chk Charge = 0 Multiplicity = 1 C,0,1.4052743621,0.0000171452,-0.3119453364 H,0,1.7725842789,-0.0000123701,-1.323153049 C,0,0.9829077999,-1.2060419279,0.2329672133 C,0,0.9830245039,1.2062973181,0.2328877812 H,0,0.8544144375,-1.2778135879,1.2970746179 H,0,1.2953768073,-2.1257178084,-0.2299977179 H,0,0.8546711892,1.2782227123,1.2970182199 H,0,1.2955840346,2.1258387349,-0.2302695793 C,0,-1.4052759822,0.0000343237,0.311956661 H,0,-1.7725859678,0.0000097192,1.3231643534 C,0,-0.9830116399,1.2063091822,-0.2328769715 C,0,-0.9829239138,-1.206030086,-0.2329552193 H,0,-0.8546573021,1.2782325997,-1.2970074237 H,0,-1.2955602129,2.1258545174,0.2302799787 H,0,-0.8544315581,-1.2778039469,-1.2970625963 H,0,-1.2954039266,-2.1257019455,0.2300102879 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.6768 calculate D2E/DX2 analytically ! ! R5 R(1,12) 2.6766 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.7766 calculate D2E/DX2 analytically ! ! R7 R(3,5) 1.0742 calculate D2E/DX2 analytically ! ! R8 R(3,6) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,9) 2.6766 calculate D2E/DX2 analytically ! ! R10 R(3,12) 2.0203 calculate D2E/DX2 analytically ! ! R11 R(3,15) 2.3921 calculate D2E/DX2 analytically ! ! R12 R(3,16) 2.4569 calculate D2E/DX2 analytically ! ! R13 R(4,7) 1.0743 calculate D2E/DX2 analytically ! ! R14 R(4,8) 1.076 calculate D2E/DX2 analytically ! ! R15 R(4,9) 2.6768 calculate D2E/DX2 analytically ! ! R16 R(4,11) 2.0205 calculate D2E/DX2 analytically ! ! R17 R(4,13) 2.3922 calculate D2E/DX2 analytically ! ! R18 R(4,14) 2.4571 calculate D2E/DX2 analytically ! ! R19 R(5,9) 2.7766 calculate D2E/DX2 analytically ! ! R20 R(5,12) 2.3921 calculate D2E/DX2 analytically ! ! R21 R(6,12) 2.4569 calculate D2E/DX2 analytically ! ! R22 R(7,11) 2.3922 calculate D2E/DX2 analytically ! ! R23 R(8,11) 2.4571 calculate D2E/DX2 analytically ! ! R24 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R25 R(9,11) 1.3893 calculate D2E/DX2 analytically ! ! R26 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R27 R(11,13) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(11,14) 1.076 calculate D2E/DX2 analytically ! ! R29 R(12,15) 1.0742 calculate D2E/DX2 analytically ! ! R30 R(12,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.1938 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.1888 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 120.5009 calculate D2E/DX2 analytically ! ! A4 A(1,3,5) 118.8761 calculate D2E/DX2 analytically ! ! A5 A(1,3,6) 119.0107 calculate D2E/DX2 analytically ! ! A6 A(5,3,6) 113.8183 calculate D2E/DX2 analytically ! ! A7 A(1,4,7) 118.8752 calculate D2E/DX2 analytically ! ! A8 A(1,4,8) 119.0067 calculate D2E/DX2 analytically ! ! A9 A(7,4,8) 113.8209 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1887 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.1938 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 120.5009 calculate D2E/DX2 analytically ! ! A13 A(9,11,13) 118.8752 calculate D2E/DX2 analytically ! ! A14 A(9,11,14) 119.0067 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 113.8209 calculate D2E/DX2 analytically ! ! A16 A(9,12,15) 118.8761 calculate D2E/DX2 analytically ! ! A17 A(9,12,16) 119.0107 calculate D2E/DX2 analytically ! ! A18 A(15,12,16) 113.8183 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,5) 164.5071 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,6) 18.0812 calculate D2E/DX2 analytically ! ! D3 D(4,1,3,5) -35.8045 calculate D2E/DX2 analytically ! ! D4 D(4,1,3,6) 177.7695 calculate D2E/DX2 analytically ! ! D5 D(2,1,4,7) -164.4979 calculate D2E/DX2 analytically ! ! D6 D(2,1,4,8) -18.0754 calculate D2E/DX2 analytically ! ! D7 D(3,1,4,7) 35.8127 calculate D2E/DX2 analytically ! ! D8 D(3,1,4,8) -177.7648 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,13) -164.4979 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,14) -18.0754 calculate D2E/DX2 analytically ! ! D11 D(12,9,11,13) 35.8127 calculate D2E/DX2 analytically ! ! D12 D(12,9,11,14) -177.7648 calculate D2E/DX2 analytically ! ! D13 D(10,9,12,15) 164.5071 calculate D2E/DX2 analytically ! ! D14 D(10,9,12,16) 18.0811 calculate D2E/DX2 analytically ! ! D15 D(11,9,12,15) -35.8045 calculate D2E/DX2 analytically ! ! D16 D(11,9,12,16) 177.7695 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.405274 0.000017 -0.311945 2 1 0 1.772584 -0.000012 -1.323153 3 6 0 0.982908 -1.206042 0.232967 4 6 0 0.983025 1.206297 0.232888 5 1 0 0.854414 -1.277814 1.297075 6 1 0 1.295377 -2.125718 -0.229998 7 1 0 0.854671 1.278223 1.297018 8 1 0 1.295584 2.125839 -0.230270 9 6 0 -1.405276 0.000034 0.311957 10 1 0 -1.772586 0.000010 1.323164 11 6 0 -0.983012 1.206309 -0.232877 12 6 0 -0.982924 -1.206030 -0.232955 13 1 0 -0.854657 1.278233 -1.297007 14 1 0 -1.295560 2.125855 0.230280 15 1 0 -0.854432 -1.277804 -1.297063 16 1 0 -1.295404 -2.125702 0.230010 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075852 0.000000 3 C 1.389209 2.121228 0.000000 4 C 1.389334 2.121285 2.412339 0.000000 5 H 2.127262 3.056371 1.074238 2.705520 0.000000 6 H 2.130151 2.437486 1.076001 3.378484 1.801483 7 H 2.127378 3.056427 2.705591 1.074254 2.556036 8 H 2.130216 2.437451 3.378429 1.075995 3.756629 9 C 2.878966 3.573847 2.676617 2.676808 2.776608 10 H 3.573847 4.423938 3.199349 3.199566 2.921411 11 C 2.676808 3.199566 3.146631 2.020454 3.447862 12 C 2.676617 3.199349 2.020292 3.146631 2.392061 13 H 2.776954 2.921813 3.448056 2.392243 4.022880 14 H 3.479612 4.043016 4.036454 2.457141 4.164781 15 H 2.776608 2.921411 2.392061 3.447862 3.106397 16 H 3.479376 4.042700 2.456926 4.036516 2.545439 6 7 8 9 10 6 H 0.000000 7 H 3.756702 0.000000 8 H 4.251557 1.801517 0.000000 9 C 3.479377 2.776954 3.479612 0.000000 10 H 4.042700 2.921813 4.043015 1.075852 0.000000 11 C 4.036517 2.392244 2.457141 1.389334 2.121285 12 C 2.456927 3.448055 4.036453 1.389209 2.121228 13 H 4.165097 3.106569 2.545565 2.127378 3.056427 14 H 5.000068 2.545566 2.631755 2.130216 2.437451 15 H 2.545439 4.022880 4.164781 2.127262 3.056371 16 H 2.631302 4.165097 5.000067 2.130151 2.437486 11 12 13 14 15 11 C 0.000000 12 C 2.412339 0.000000 13 H 1.074254 2.705591 0.000000 14 H 1.075995 3.378429 1.801517 0.000000 15 H 2.705521 1.074238 2.556037 3.756629 0.000000 16 H 3.378484 1.076001 3.756702 4.251556 1.801483 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.412452 -0.000073 0.277653 2 1 0 -1.804266 -0.000100 1.279621 3 6 0 -0.976956 -1.206135 -0.256817 4 6 0 -0.977057 1.206204 -0.256741 5 1 0 -0.822600 -1.277908 -1.317481 6 1 0 -1.300607 -2.125809 0.198405 7 1 0 -0.822840 1.278128 -1.317432 8 1 0 -1.300791 2.125748 0.198672 9 6 0 1.412452 -0.000076 -0.277653 10 1 0 1.804266 -0.000104 -1.279621 11 6 0 0.977060 1.206202 0.256741 12 6 0 0.976953 -1.206138 0.256817 13 1 0 0.822842 1.278126 1.317431 14 1 0 1.300796 2.125745 -0.198672 15 1 0 0.822597 -1.277910 1.317481 16 1 0 1.300602 -2.125812 -0.198405 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906935 4.0339756 2.4717589 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 231.7623234195 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 checkpoint file: F:\3rd Year Computational Lab\Modu le 3\Cope Rearrangement\Chair and Boat\khaiming_chair_ts_modredundant_opt+freq.c hk 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) = -231.619322455 A.U. after 1 cycles Convg = 0.5465D-09 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.50D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.12D-05 3.26D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.13D-10 5.49D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 9.26D-12 7.58D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.09D-12 3.01D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 4.72D-14 7.31D-08. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 17 centers at a time, making 1 passes doing MaxLOS=1. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. FoFDir/FoFCou used for L=0 through L=1. End of G2Drv Frequency-dependent properties file 721 does not exist. End of G2Drv Frequency-dependent properties file 722 does not exist. IDoAtm=1111111111111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in canonical form, NReq=4652396. There are 51 degrees of freedom in the 1st order CPHF. IDoFFX=5. Will reuse 3 saved solutions. 45 vectors produced by pass 0 Test12= 2.30D-15 1.96D-09 XBig12= 6.97D-02 1.25D-01. AX will form 45 AO Fock derivatives at one time. 45 vectors produced by pass 1 Test12= 2.30D-15 1.96D-09 XBig12= 3.90D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.84D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.86D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 300 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** 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 -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10055 -1.03224 -0.95523 -0.87202 Alpha occ. eigenvalues -- -0.76461 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50793 -0.50753 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33711 -0.28105 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28002 0.28799 0.30970 Alpha virt. eigenvalues -- 0.32784 0.33096 0.34110 0.37755 0.38022 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53029 0.53982 Alpha virt. eigenvalues -- 0.57311 0.57355 0.88003 0.88843 0.89371 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98263 1.06956 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09162 1.12131 1.14695 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28950 1.29575 1.31544 1.33177 Alpha virt. eigenvalues -- 1.34292 1.38373 1.40630 1.41956 1.43379 Alpha virt. eigenvalues -- 1.45975 1.48856 1.61265 1.62744 1.67686 Alpha virt. eigenvalues -- 1.77721 1.95845 2.00062 2.28243 2.30815 Alpha virt. eigenvalues -- 2.75421 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303764 0.407691 0.438449 0.438458 -0.049729 -0.044479 2 H 0.407691 0.468727 -0.042379 -0.042373 0.002274 -0.002378 3 C 0.438449 -0.042379 5.373273 -0.112855 0.397092 0.387645 4 C 0.438458 -0.042373 -0.112855 5.373108 0.000554 0.003385 5 H -0.049729 0.002274 0.397092 0.000554 0.474383 -0.024074 6 H -0.044479 -0.002378 0.387645 0.003385 -0.024074 0.471746 7 H -0.049723 0.002274 0.000557 0.397078 0.001855 -0.000042 8 H -0.044479 -0.002377 0.003386 0.387639 -0.000042 -0.000062 9 C -0.052670 0.000010 -0.055839 -0.055802 -0.006393 0.001084 10 H 0.000010 0.000004 0.000216 0.000217 0.000398 -0.000016 11 C -0.055802 0.000217 -0.018451 0.093343 0.000461 0.000187 12 C -0.055839 0.000216 0.093262 -0.018451 -0.021016 -0.010557 13 H -0.006386 0.000398 0.000461 -0.021004 -0.000005 -0.000011 14 H 0.001083 -0.000016 0.000187 -0.010550 -0.000011 0.000000 15 H -0.006393 0.000398 -0.021016 0.000461 0.000960 -0.000564 16 H 0.001084 -0.000016 -0.010557 0.000187 -0.000564 -0.000293 7 8 9 10 11 12 1 C -0.049723 -0.044479 -0.052670 0.000010 -0.055802 -0.055839 2 H 0.002274 -0.002377 0.000010 0.000004 0.000217 0.000216 3 C 0.000557 0.003386 -0.055839 0.000216 -0.018451 0.093262 4 C 0.397078 0.387639 -0.055802 0.000217 0.093343 -0.018451 5 H 0.001855 -0.000042 -0.006393 0.000398 0.000461 -0.021016 6 H -0.000042 -0.000062 0.001084 -0.000016 0.000187 -0.010557 7 H 0.474391 -0.024074 -0.006386 0.000398 -0.021004 0.000461 8 H -0.024074 0.471760 0.001083 -0.000016 -0.010550 0.000187 9 C -0.006386 0.001083 5.303764 0.407691 0.438458 0.438449 10 H 0.000398 -0.000016 0.407691 0.468727 -0.042373 -0.042379 11 C -0.021004 -0.010550 0.438458 -0.042373 5.373108 -0.112855 12 C 0.000461 0.000187 0.438449 -0.042379 -0.112855 5.373273 13 H 0.000959 -0.000563 -0.049723 0.002274 0.397078 0.000557 14 H -0.000563 -0.000292 -0.044479 -0.002377 0.387639 0.003386 15 H -0.000005 -0.000011 -0.049729 0.002274 0.000554 0.397092 16 H -0.000011 0.000000 -0.044479 -0.002378 0.003385 0.387645 13 14 15 16 1 C -0.006386 0.001083 -0.006393 0.001084 2 H 0.000398 -0.000016 0.000398 -0.000016 3 C 0.000461 0.000187 -0.021016 -0.010557 4 C -0.021004 -0.010550 0.000461 0.000187 5 H -0.000005 -0.000011 0.000960 -0.000564 6 H -0.000011 0.000000 -0.000564 -0.000293 7 H 0.000959 -0.000563 -0.000005 -0.000011 8 H -0.000563 -0.000292 -0.000011 0.000000 9 C -0.049723 -0.044479 -0.049729 -0.044479 10 H 0.002274 -0.002377 0.002274 -0.002378 11 C 0.397078 0.387639 0.000554 0.003385 12 C 0.000557 0.003386 0.397092 0.387645 13 H 0.474391 -0.024074 0.001855 -0.000042 14 H -0.024074 0.471760 -0.000042 -0.000062 15 H 0.001855 -0.000042 0.474383 -0.024074 16 H -0.000042 -0.000062 -0.024074 0.471746 Mulliken atomic charges: 1 1 C -0.225039 2 H 0.207330 3 C -0.433430 4 C -0.433394 5 H 0.223855 6 H 0.218427 7 H 0.223837 8 H 0.218413 9 C -0.225039 10 H 0.207330 11 C -0.433394 12 C -0.433430 13 H 0.223837 14 H 0.218413 15 H 0.223855 16 H 0.218427 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017709 3 C 0.008853 4 C 0.008856 9 C -0.017709 11 C 0.008856 12 C 0.008853 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212470 2 H 0.027453 3 C 0.084186 4 C 0.084205 5 H -0.009712 6 H 0.018041 7 H -0.009723 8 H 0.018020 9 C -0.212470 10 H 0.027453 11 C 0.084205 12 C 0.084186 13 H -0.009722 14 H 0.018020 15 H -0.009712 16 H 0.018041 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.185018 2 H 0.000000 3 C 0.092516 4 C 0.092502 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C -0.185018 10 H 0.000000 11 C 0.092502 12 C 0.092515 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8694 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0002 Z= 0.0000 Tot= 0.0002 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3764 YY= -35.6415 ZZ= -36.8765 XY= 0.0000 XZ= -2.0260 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4116 YY= 3.3233 ZZ= 2.0883 XY= 0.0000 XZ= -2.0260 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0024 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0010 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0005 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6225 YYYY= -308.2156 ZZZZ= -86.4977 XXXY= 0.0001 XXXZ= -13.2378 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6560 ZZZY= 0.0000 XXYY= -111.4806 XXZZ= -73.4606 YYZZ= -68.8254 XXYZ= 0.0000 YYXZ= -4.0267 ZZXY= 0.0000 N-N= 2.317623234195D+02 E-N=-1.001865436733D+03 KE= 2.312267489539D+02 Exact polarizability: 64.159 0.000 70.939 -5.804 0.000 49.764 Approx polarizability: 63.867 0.000 69.189 -7.400 0.000 45.877 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.9366 -1.7455 -1.4947 -0.0009 -0.0009 -0.0007 Low frequencies --- 3.1715 209.5732 396.0678 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0471638 2.5565892 0.4528394 Diagonal vibrational hyperpolarizability: -0.0000035 0.0189773 -0.0000010 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.9366 209.5732 396.0678 Red. masses -- 9.8856 2.2190 6.7657 Frc consts -- 3.8966 0.0574 0.6253 IR Inten -- 5.8613 1.5759 0.0000 Raman Activ -- 0.0000 0.0000 16.9093 Depolar (P) -- 0.3685 0.7459 0.3841 Depolar (U) -- 0.5385 0.8544 0.5550 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 0.33 0.00 0.04 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 6 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 7 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 0.16 0.02 0.01 8 1 0.00 0.02 0.04 0.02 0.05 -0.33 0.25 -0.01 0.02 9 6 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 -0.33 0.00 -0.04 12 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 13 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 -0.16 0.02 -0.01 14 1 0.00 0.02 -0.04 -0.02 0.05 0.33 -0.25 -0.01 -0.02 15 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.2252 422.0536 497.1063 Red. masses -- 4.3765 1.9980 1.8039 Frc consts -- 0.4532 0.2097 0.2626 IR Inten -- 0.0000 6.3572 0.0000 Raman Activ -- 17.2176 0.0000 3.8803 Depolar (P) -- 0.7500 0.7500 0.5424 Depolar (U) -- 0.8571 0.8571 0.7033 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 6 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 7 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 8 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 9 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 12 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 13 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 14 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 15 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.1282 574.8462 876.2284 Red. masses -- 1.5775 2.6374 1.6031 Frc consts -- 0.2592 0.5135 0.7252 IR Inten -- 1.2918 0.0000 171.8589 Raman Activ -- 0.0000 36.2154 0.0000 Depolar (P) -- 0.7500 0.7495 0.7500 Depolar (U) -- 0.8571 0.8568 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 6 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 7 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 8 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 9 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 13 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 14 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 15 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 10 11 12 A A A Frequencies -- 876.6918 905.3023 909.7141 Red. masses -- 1.3913 1.1816 1.1448 Frc consts -- 0.6300 0.5706 0.5582 IR Inten -- 0.0000 30.1954 0.0001 Raman Activ -- 9.7509 0.0000 0.7404 Depolar (P) -- 0.7222 0.3358 0.7500 Depolar (U) -- 0.8387 0.5028 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 6 0.01 -0.04 -0.02 0.02 -0.04 0.01 -0.02 0.03 0.04 5 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 6 1 0.31 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.26 7 1 -0.14 0.06 -0.04 0.18 0.03 0.05 0.29 -0.20 0.07 8 1 0.31 -0.02 0.16 0.42 0.02 0.17 -0.21 0.11 -0.26 9 6 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.42 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 -0.04 0.02 -0.02 -0.04 -0.01 -0.02 -0.03 0.04 12 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 13 1 0.14 0.06 0.04 -0.18 0.03 -0.05 0.29 0.20 0.07 14 1 -0.31 -0.02 -0.16 -0.42 0.02 -0.17 -0.21 -0.11 -0.26 15 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 16 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.26 13 14 15 A A A Frequencies -- 1019.2046 1087.1619 1097.1465 Red. masses -- 1.2973 1.9469 1.2733 Frc consts -- 0.7940 1.3557 0.9031 IR Inten -- 3.4764 0.0000 38.3695 Raman Activ -- 0.0000 36.4279 0.0000 Depolar (P) -- 0.1191 0.1282 0.7500 Depolar (U) -- 0.2128 0.2273 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 3 6 0.00 -0.01 0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 4 6 0.00 -0.01 -0.08 0.03 0.12 0.02 -0.01 0.06 0.02 5 1 0.24 0.29 0.10 -0.02 0.09 -0.01 0.24 0.08 0.05 6 1 -0.01 -0.15 -0.23 -0.14 -0.22 -0.28 -0.11 -0.14 -0.20 7 1 -0.24 0.29 -0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 8 1 0.01 -0.15 0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 9 6 0.00 -0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 11 6 0.00 -0.01 0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 6 0.00 -0.01 -0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 13 1 0.24 0.29 0.10 0.02 -0.09 0.01 0.25 0.08 0.05 14 1 -0.01 -0.15 -0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 15 1 -0.24 0.29 -0.10 0.02 0.09 0.01 0.24 -0.08 0.05 16 1 0.01 -0.15 0.23 0.14 -0.22 0.28 -0.11 0.14 -0.20 16 17 18 A A A Frequencies -- 1107.4558 1135.3452 1137.3655 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7605 1.2931 0.7821 IR Inten -- 0.0002 4.2934 2.7775 Raman Activ -- 3.5599 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.3157 Depolar (U) -- 0.8571 0.8571 0.4799 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 2 1 0.00 0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 3 6 -0.01 -0.01 0.03 0.02 0.11 0.02 0.01 0.01 0.01 4 6 0.01 -0.01 -0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 5 1 -0.23 0.25 -0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 6 1 0.26 -0.16 -0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 7 1 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 8 1 -0.26 -0.16 0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 9 6 0.00 0.00 0.00 -0.02 0.00 -0.07 0.00 0.00 0.00 10 1 0.00 -0.26 0.00 0.32 0.00 0.06 0.00 -0.16 0.00 11 6 0.01 0.01 -0.03 0.02 0.11 0.02 0.01 0.01 0.01 12 6 -0.01 0.01 0.03 0.02 -0.11 0.02 -0.01 0.01 -0.01 13 1 0.23 -0.25 0.02 0.04 -0.02 0.04 0.35 -0.18 0.08 14 1 -0.26 0.16 0.10 -0.31 0.26 0.09 -0.24 0.12 0.06 15 1 -0.23 -0.25 -0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 0.26 0.16 -0.10 -0.31 -0.26 0.09 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9527 1222.0211 1247.4083 Red. masses -- 1.2572 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1304 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9824 12.6096 7.7109 Depolar (P) -- 0.6646 0.0864 0.7500 Depolar (U) -- 0.7985 0.1591 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.04 0.00 0.00 0.04 0.00 0.02 0.00 2 1 -0.20 0.00 -0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 3 6 -0.03 -0.06 -0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 4 6 -0.03 0.06 -0.02 0.03 0.03 -0.04 0.07 0.01 0.02 5 1 0.16 -0.01 0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 6 1 0.40 -0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 7 1 0.16 0.01 0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 8 1 0.40 0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 9 6 -0.03 0.00 -0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 10 1 0.20 0.00 0.04 0.28 0.00 0.07 0.00 0.01 0.00 11 6 0.03 0.06 0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 12 6 0.03 -0.06 0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 13 1 -0.16 0.01 -0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 14 1 -0.40 0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 15 1 -0.16 -0.01 -0.01 0.43 -0.03 0.12 0.33 0.05 0.05 16 1 -0.40 -0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.1992 1367.8354 1391.5367 Red. masses -- 1.3422 1.4595 1.8719 Frc consts -- 1.2698 1.6089 2.1356 IR Inten -- 6.2151 2.9368 0.0000 Raman Activ -- 0.0000 0.0002 23.8859 Depolar (P) -- 0.7500 0.3098 0.2108 Depolar (U) -- 0.8571 0.4731 0.3482 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 5 1 -0.40 0.08 -0.07 0.19 -0.19 -0.02 0.19 -0.39 -0.03 6 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 7 1 -0.40 -0.08 -0.06 -0.20 -0.19 0.02 0.19 0.39 -0.03 8 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 9 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 13 1 -0.40 0.08 -0.06 0.20 -0.19 -0.02 -0.19 0.39 0.03 14 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 15 1 -0.40 -0.08 -0.07 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.8650 1414.4072 1575.2153 Red. masses -- 1.3660 1.9609 1.4007 Frc consts -- 1.6043 2.3112 2.0477 IR Inten -- 0.0014 1.1707 4.9060 Raman Activ -- 26.0809 0.0317 0.0000 Depolar (P) -- 0.7500 0.7500 0.1503 Depolar (U) -- 0.8571 0.8571 0.2614 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.01 -0.03 0.03 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.05 -0.03 -0.08 -0.02 -0.01 0.02 4 6 0.03 0.05 -0.05 0.04 0.02 -0.07 0.02 -0.01 -0.02 5 1 -0.07 0.19 0.04 0.12 -0.39 -0.05 0.00 -0.14 0.03 6 1 0.04 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 7 1 0.08 0.21 -0.04 0.12 0.37 -0.04 0.00 -0.14 -0.03 8 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 9 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.01 -0.03 -0.03 0.17 0.00 -0.50 0.00 11 6 0.03 -0.05 -0.05 0.04 -0.02 -0.07 -0.02 -0.01 0.02 12 6 -0.03 -0.05 0.05 0.05 0.03 -0.08 0.02 -0.01 -0.02 13 1 0.08 -0.21 -0.04 0.12 -0.37 -0.04 0.00 -0.14 0.03 14 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 15 1 -0.07 -0.19 0.04 0.12 0.39 -0.05 0.00 -0.14 -0.03 16 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9523 1677.7072 1679.4528 Red. masses -- 1.2441 1.4321 1.2231 Frc consts -- 1.8905 2.3749 2.0326 IR Inten -- 0.0000 0.1987 11.5264 Raman Activ -- 18.3089 0.0051 0.0000 Depolar (P) -- 0.7500 0.7492 0.7500 Depolar (U) -- 0.8571 0.8566 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 2 1 0.00 0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 3 6 0.00 0.00 -0.02 0.01 0.07 0.02 0.01 -0.06 -0.03 4 6 0.00 0.00 0.02 -0.01 0.07 -0.03 0.01 0.06 -0.03 5 1 0.08 0.26 -0.02 -0.11 -0.33 0.03 0.07 0.33 -0.05 6 1 -0.07 0.19 0.29 -0.01 -0.08 -0.28 -0.07 0.15 0.32 7 1 -0.08 0.26 0.02 0.11 -0.35 -0.03 0.07 -0.33 -0.05 8 1 0.07 0.19 -0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 9 6 0.00 0.10 0.00 0.00 -0.09 0.00 -0.02 0.00 0.02 10 1 0.00 -0.30 0.00 0.00 0.21 0.00 -0.01 0.00 0.03 11 6 0.00 0.00 0.02 0.01 0.07 0.03 0.01 -0.06 -0.03 12 6 0.00 0.00 -0.02 -0.01 0.07 -0.02 0.01 0.06 -0.03 13 1 -0.08 -0.26 0.02 -0.11 -0.35 0.03 0.07 0.33 -0.05 14 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 -0.07 0.15 0.32 15 1 0.08 -0.26 -0.02 0.11 -0.33 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.28 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.6996 1731.9818 3299.1488 Red. masses -- 1.2186 2.5164 1.0604 Frc consts -- 2.0281 4.4475 6.8004 IR Inten -- 0.0000 0.0000 19.0042 Raman Activ -- 18.7500 3.3275 0.0308 Depolar (P) -- 0.7470 0.7500 0.7500 Depolar (U) -- 0.8552 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 2 1 0.02 0.00 -0.03 0.00 0.34 0.00 -0.10 0.00 0.26 3 6 -0.01 0.06 0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 4 6 -0.01 -0.05 0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 5 1 -0.07 -0.33 0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 6 1 0.06 -0.15 -0.33 0.03 -0.02 -0.22 0.11 0.31 -0.16 7 1 -0.07 0.32 0.05 0.04 -0.32 -0.06 -0.05 -0.01 0.26 8 1 0.06 0.15 -0.32 -0.03 -0.02 0.22 0.11 -0.33 -0.17 9 6 -0.02 0.00 0.02 0.00 0.20 0.00 0.01 0.00 -0.02 10 1 -0.02 0.00 0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 11 6 0.01 -0.05 -0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 6 0.01 0.06 -0.03 -0.02 -0.12 0.03 0.00 0.03 -0.01 13 1 0.07 0.32 -0.05 0.04 0.32 -0.06 -0.05 0.01 0.26 14 1 -0.06 0.15 0.32 -0.03 0.02 0.22 0.11 0.33 -0.17 15 1 0.07 -0.33 -0.05 -0.04 0.32 0.06 -0.04 -0.01 0.25 16 1 -0.06 -0.15 0.33 0.03 0.02 -0.22 0.11 -0.31 -0.16 34 35 36 A A A Frequencies -- 3299.6303 3303.9544 3305.9964 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7923 6.8392 6.8071 IR Inten -- 0.0115 0.0017 42.1496 Raman Activ -- 48.6483 149.2200 0.0057 Depolar (P) -- 0.7500 0.2681 0.5942 Depolar (U) -- 0.8571 0.4229 0.7454 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 -0.01 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 4 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 5 1 0.05 -0.01 -0.33 -0.04 0.01 0.23 -0.06 0.02 0.33 6 1 -0.11 -0.33 0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 7 1 -0.05 -0.01 0.31 -0.04 -0.01 0.23 0.06 0.02 -0.33 8 1 0.11 -0.31 -0.16 0.10 -0.30 -0.15 -0.11 0.31 0.16 9 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 -0.01 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 12 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 13 1 -0.05 0.01 0.31 0.04 -0.01 -0.23 -0.06 0.02 0.33 14 1 0.11 0.31 -0.16 -0.10 -0.30 0.15 0.11 0.31 -0.16 15 1 0.05 0.01 -0.33 0.04 0.01 -0.23 0.06 0.02 -0.33 16 1 -0.11 0.33 0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.8612 3319.4376 3372.4430 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0507 7.0350 7.4691 IR Inten -- 26.5597 0.0002 6.2414 Raman Activ -- 0.0002 319.8994 0.0022 Depolar (P) -- 0.7498 0.1416 0.4327 Depolar (U) -- 0.8570 0.2481 0.6040 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 -0.02 0.04 4 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 5 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 0.06 -0.03 -0.36 6 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 7 1 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.36 8 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 9 6 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 -0.02 0.04 12 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 13 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.36 14 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 15 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3378.0751 3378.4337 3382.9537 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4937 7.4886 7.4993 IR Inten -- 0.0000 0.0011 43.2928 Raman Activ -- 124.8090 93.2109 0.0019 Depolar (P) -- 0.6434 0.7500 0.7500 Depolar (U) -- 0.7830 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 2 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 3 6 0.01 0.02 -0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 4 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 5 1 -0.06 0.03 0.35 -0.06 0.03 0.37 0.06 -0.03 -0.37 6 1 -0.10 -0.28 0.14 -0.09 -0.28 0.13 0.09 0.27 -0.13 7 1 -0.06 -0.03 0.35 0.06 0.03 -0.38 0.06 0.03 -0.36 8 1 -0.09 0.28 0.14 0.10 -0.28 -0.13 0.09 -0.27 -0.13 9 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 10 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 11 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 12 6 -0.01 0.02 0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 13 1 0.06 -0.03 -0.35 0.06 -0.03 -0.38 0.06 -0.03 -0.36 14 1 0.09 0.28 -0.14 0.10 0.28 -0.13 0.09 0.27 -0.13 15 1 0.06 0.03 -0.35 -0.06 -0.03 0.37 0.06 0.03 -0.37 16 1 0.10 -0.28 -0.14 -0.09 0.28 0.13 0.09 -0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 6 and mass 12.00000 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 1 and mass 1.00783 Atom 11 has atomic number 6 and mass 12.00000 Atom 12 has atomic number 6 and mass 12.00000 Atom 13 has atomic number 1 and mass 1.00783 Atom 14 has atomic number 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.13040 447.38525 730.14451 X 0.99990 0.00000 -0.01383 Y 0.00000 1.00000 0.00000 Z 0.01383 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11863 Rotational constants (GHZ): 4.59069 4.03398 2.47176 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.8 (Joules/Mol) 95.77242 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.53 569.85 603.17 607.24 715.22 (Kelvin) 759.86 827.07 1260.70 1261.36 1302.53 1308.87 1466.41 1564.18 1578.55 1593.38 1633.51 1636.41 1676.10 1758.21 1794.74 1823.21 1968.01 2002.11 2031.36 2035.01 2266.38 2310.60 2413.84 2416.36 2418.15 2491.93 4746.73 4747.43 4753.65 4756.59 4772.22 4775.92 4852.19 4860.29 4860.81 4867.31 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466699 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.261 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.886 7.778 Vibration 1 0.642 1.826 2.047 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.812936D-57 -57.089944 -131.454453 Total V=0 0.129314D+14 13.111646 30.190682 Vib (Bot) 0.216820D-69 -69.663901 -160.407060 Vib (Bot) 1 0.947880D+00 -0.023247 -0.053527 Vib (Bot) 2 0.451306D+00 -0.345529 -0.795609 Vib (Bot) 3 0.419091D+00 -0.377692 -0.869668 Vib (Bot) 4 0.415382D+00 -0.381552 -0.878557 Vib (Bot) 5 0.331468D+00 -0.479559 -1.104224 Vib (Bot) 6 0.303350D+00 -0.518056 -1.192868 Vib (Bot) 7 0.266450D+00 -0.574384 -1.322567 Vib (V=0) 0.344897D+01 0.537689 1.238075 Vib (V=0) 1 0.157167D+01 0.196361 0.452139 Vib (V=0) 2 0.117356D+01 0.069504 0.160038 Vib (V=0) 3 0.115241D+01 0.061606 0.141854 Vib (V=0) 4 0.115003D+01 0.060710 0.139790 Vib (V=0) 5 0.109989D+01 0.041350 0.095212 Vib (V=0) 6 0.108483D+01 0.035360 0.081419 Vib (V=0) 7 0.106656D+01 0.027987 0.064443 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128280D+06 5.108160 11.761973 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000005497 0.000088859 0.000005854 2 1 0.000000627 -0.000002615 0.000002065 3 6 0.000002051 -0.000046148 0.000019505 4 6 -0.000008101 -0.000043991 -0.000016930 5 1 0.000010322 0.000000368 0.000002834 6 1 0.000004988 0.000007384 0.000002859 7 1 0.000008046 -0.000001699 -0.000010453 8 1 0.000003252 -0.000002132 0.000004915 9 6 -0.000005512 0.000088871 -0.000005828 10 1 -0.000000624 -0.000002613 -0.000002066 11 6 0.000008117 -0.000044015 0.000016919 12 6 -0.000002057 -0.000046204 -0.000019519 13 1 -0.000008056 -0.000001701 0.000010455 14 1 -0.000003242 -0.000002122 -0.000004911 15 1 -0.000010310 0.000000370 -0.000002834 16 1 -0.000004998 0.000007388 -0.000002865 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088871 RMS 0.000023449 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000047202 RMS 0.000011866 Search for a saddle point. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.04778 0.00892 0.01330 0.01360 0.02130 Eigenvalues --- 0.02245 0.02618 0.02822 0.03193 0.03287 Eigenvalues --- 0.03511 0.03701 0.04139 0.05068 0.05335 Eigenvalues --- 0.05426 0.08604 0.11829 0.12469 0.12503 Eigenvalues --- 0.12935 0.13152 0.13249 0.13736 0.16020 Eigenvalues --- 0.16117 0.18829 0.22186 0.32371 0.35605 Eigenvalues --- 0.35781 0.36317 0.36780 0.37535 0.38854 Eigenvalues --- 0.39125 0.39558 0.39985 0.40347 0.48349 Eigenvalues --- 0.51804 0.523141000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.00000 Eigenvectors required to have negative eigenvalues: R10 R16 R21 R12 R18 1 0.38247 -0.37473 0.19604 0.19604 -0.19239 R23 D16 D4 D10 D6 1 -0.19238 -0.16838 -0.16838 -0.15986 -0.15986 Angle between quadratic step and forces= 67.37 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00013885 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62522 0.00004 0.00000 0.00011 0.00011 2.62534 R3 2.62546 -0.00005 0.00000 -0.00012 -0.00012 2.62534 R4 5.05843 -0.00001 0.00000 -0.00009 -0.00009 5.05834 R5 5.05807 0.00001 0.00000 0.00027 0.00027 5.05834 R6 5.24703 0.00001 0.00000 0.00050 0.00050 5.24753 R7 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R8 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 R9 5.05807 0.00001 0.00000 0.00027 0.00027 5.05834 R10 3.81780 0.00000 0.00000 0.00027 0.00027 3.81806 R11 4.52034 0.00001 0.00000 0.00036 0.00036 4.52070 R12 4.64292 0.00000 0.00000 0.00039 0.00039 4.64331 R13 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R14 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03333 R15 5.05843 -0.00001 0.00000 -0.00009 -0.00009 5.05834 R16 3.81810 0.00000 0.00000 -0.00004 -0.00004 3.81806 R17 4.52068 0.00000 0.00000 0.00002 0.00002 4.52070 R18 4.64332 0.00000 0.00000 -0.00001 -0.00001 4.64331 R19 5.24703 0.00001 0.00000 0.00050 0.00050 5.24753 R20 4.52034 0.00001 0.00000 0.00036 0.00036 4.52070 R21 4.64292 0.00000 0.00000 0.00039 0.00039 4.64331 R22 4.52069 0.00000 0.00000 0.00002 0.00002 4.52070 R23 4.64332 0.00000 0.00000 -0.00001 -0.00001 4.64331 R24 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R25 2.62546 -0.00005 0.00000 -0.00012 -0.00012 2.62534 R26 2.62522 0.00004 0.00000 0.00011 0.00011 2.62534 R27 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R28 2.03334 -0.00001 0.00000 0.00000 0.00000 2.03333 R29 2.03001 0.00000 0.00000 0.00001 0.00001 2.03002 R30 2.03335 -0.00001 0.00000 -0.00002 -0.00002 2.03333 A1 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A2 2.06278 0.00001 0.00000 0.00005 0.00005 2.06283 A3 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A4 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A5 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07707 A6 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 A7 2.07476 -0.00001 0.00000 -0.00002 -0.00002 2.07474 A8 2.07706 0.00000 0.00000 0.00002 0.00002 2.07707 A9 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A10 2.06278 0.00001 0.00000 0.00005 0.00005 2.06283 A11 2.06287 0.00000 0.00000 -0.00004 -0.00004 2.06283 A12 2.10314 0.00000 0.00000 0.00000 0.00000 2.10314 A13 2.07476 -0.00001 0.00000 -0.00002 -0.00002 2.07474 A14 2.07706 0.00000 0.00000 0.00002 0.00002 2.07707 A15 1.98655 0.00000 0.00000 -0.00004 -0.00004 1.98651 A16 2.07478 0.00000 0.00000 -0.00004 -0.00004 2.07474 A17 2.07713 0.00000 0.00000 -0.00005 -0.00005 2.07707 A18 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 D1 2.87119 0.00000 0.00000 -0.00016 -0.00016 2.87103 D2 0.31558 0.00000 0.00000 -0.00001 -0.00001 0.31556 D3 -0.62491 0.00000 0.00000 -0.00013 -0.00013 -0.62503 D4 3.10266 0.00001 0.00000 0.00002 0.00002 3.10268 D5 -2.87103 0.00001 0.00000 0.00000 0.00000 -2.87103 D6 -0.31547 0.00000 0.00000 -0.00009 -0.00009 -0.31556 D7 0.62505 0.00001 0.00000 -0.00002 -0.00002 0.62503 D8 -3.10258 0.00000 0.00000 -0.00010 -0.00010 -3.10268 D9 -2.87103 0.00001 0.00000 0.00000 0.00000 -2.87103 D10 -0.31547 0.00000 0.00000 -0.00009 -0.00009 -0.31556 D11 0.62505 0.00001 0.00000 -0.00002 -0.00002 0.62503 D12 -3.10258 0.00000 0.00000 -0.00010 -0.00010 -3.10268 D13 2.87119 0.00000 0.00000 -0.00016 -0.00016 2.87103 D14 0.31558 0.00000 0.00000 -0.00001 -0.00001 0.31556 D15 -0.62491 0.00000 0.00000 -0.00012 -0.00012 -0.62503 D16 3.10266 0.00001 0.00000 0.00002 0.00002 3.10268 Item Value Threshold Converged? Maximum Force 0.000047 0.000450 YES RMS Force 0.000012 0.000300 YES Maximum Displacement 0.000395 0.001800 YES RMS Displacement 0.000139 0.001200 YES Predicted change in Energy=-2.235619D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3893 -DE/DX = 0.0 ! ! R4 R(1,11) 2.6768 -DE/DX = 0.0 ! ! R5 R(1,12) 2.6766 -DE/DX = 0.0 ! ! R6 R(1,15) 2.7766 -DE/DX = 0.0 ! ! R7 R(3,5) 1.0742 -DE/DX = 0.0 ! ! R8 R(3,6) 1.076 -DE/DX = 0.0 ! ! R9 R(3,9) 2.6766 -DE/DX = 0.0 ! ! R10 R(3,12) 2.0203 -DE/DX = 0.0 ! ! R11 R(3,15) 2.3921 -DE/DX = 0.0 ! ! R12 R(3,16) 2.4569 -DE/DX = 0.0 ! ! R13 R(4,7) 1.0743 -DE/DX = 0.0 ! ! R14 R(4,8) 1.076 -DE/DX = 0.0 ! ! R15 R(4,9) 2.6768 -DE/DX = 0.0 ! ! R16 R(4,11) 2.0205 -DE/DX = 0.0 ! ! R17 R(4,13) 2.3922 -DE/DX = 0.0 ! ! R18 R(4,14) 2.4571 -DE/DX = 0.0 ! ! R19 R(5,9) 2.7766 -DE/DX = 0.0 ! ! R20 R(5,12) 2.3921 -DE/DX = 0.0 ! ! R21 R(6,12) 2.4569 -DE/DX = 0.0 ! ! R22 R(7,11) 2.3922 -DE/DX = 0.0 ! ! R23 R(8,11) 2.4571 -DE/DX = 0.0 ! ! R24 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R25 R(9,11) 1.3893 -DE/DX = 0.0 ! ! R26 R(9,12) 1.3892 -DE/DX = 0.0 ! ! R27 R(11,13) 1.0743 -DE/DX = 0.0 ! ! R28 R(11,14) 1.076 -DE/DX = 0.0 ! ! R29 R(12,15) 1.0742 -DE/DX = 0.0 ! ! R30 R(12,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.1938 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.1888 -DE/DX = 0.0 ! ! A3 A(3,1,4) 120.5009 -DE/DX = 0.0 ! ! A4 A(1,3,5) 118.8761 -DE/DX = 0.0 ! ! A5 A(1,3,6) 119.0107 -DE/DX = 0.0 ! ! A6 A(5,3,6) 113.8183 -DE/DX = 0.0 ! ! A7 A(1,4,7) 118.8752 -DE/DX = 0.0 ! ! A8 A(1,4,8) 119.0067 -DE/DX = 0.0 ! ! A9 A(7,4,8) 113.8209 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1887 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.1938 -DE/DX = 0.0 ! ! A12 A(11,9,12) 120.5009 -DE/DX = 0.0 ! ! A13 A(9,11,13) 118.8752 -DE/DX = 0.0 ! ! A14 A(9,11,14) 119.0067 -DE/DX = 0.0 ! ! A15 A(13,11,14) 113.8209 -DE/DX = 0.0 ! ! A16 A(9,12,15) 118.8761 -DE/DX = 0.0 ! ! A17 A(9,12,16) 119.0107 -DE/DX = 0.0 ! ! A18 A(15,12,16) 113.8183 -DE/DX = 0.0 ! ! D1 D(2,1,3,5) 164.5071 -DE/DX = 0.0 ! ! D2 D(2,1,3,6) 18.0812 -DE/DX = 0.0 ! ! D3 D(4,1,3,5) -35.8045 -DE/DX = 0.0 ! ! D4 D(4,1,3,6) 177.7695 -DE/DX = 0.0 ! ! D5 D(2,1,4,7) -164.4979 -DE/DX = 0.0 ! ! D6 D(2,1,4,8) -18.0754 -DE/DX = 0.0 ! ! D7 D(3,1,4,7) 35.8127 -DE/DX = 0.0 ! ! D8 D(3,1,4,8) -177.7648 -DE/DX = 0.0 ! ! D9 D(10,9,11,13) -164.4979 -DE/DX = 0.0 ! ! D10 D(10,9,11,14) -18.0754 -DE/DX = 0.0 ! ! D11 D(12,9,11,13) 35.8127 -DE/DX = 0.0 ! ! D12 D(12,9,11,14) -177.7648 -DE/DX = 0.0 ! ! D13 D(10,9,12,15) 164.5071 -DE/DX = 0.0 ! ! D14 D(10,9,12,16) 18.0811 -DE/DX = 0.0 ! ! D15 D(11,9,12,15) -35.8045 -DE/DX = 0.0 ! ! D16 D(11,9,12,16) 177.7695 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-01|Freq|RHF|3-21G|C6H10|KMT07|12-Feb-2010|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||khaiming_cha ir_ts_modredundant_opt+freq||0,1|C,1.4052743621,0.0000171452,-0.311945 3364|H,1.7725842789,-0.0000123701,-1.323153049|C,0.9829077999,-1.20604 19279,0.2329672133|C,0.9830245039,1.2062973181,0.2328877812|H,0.854414 4375,-1.2778135879,1.2970746179|H,1.2953768073,-2.1257178084,-0.229997 7179|H,0.8546711892,1.2782227123,1.2970182199|H,1.2955840346,2.1258387 349,-0.2302695793|C,-1.4052759822,0.0000343237,0.311956661|H,-1.772585 9678,0.0000097192,1.3231643534|C,-0.9830116399,1.2063091822,-0.2328769 715|C,-0.9829239138,-1.206030086,-0.2329552193|H,-0.8546573021,1.27823 25997,-1.2970074237|H,-1.2955602129,2.1258545174,0.2302799787|H,-0.854 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Job cpu time: 0 days 0 hours 0 minutes 43.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Feb 12 14:15:11 2010.