Entering Link 1 = C:\G09W\l1.exe PID= 3816. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 15-Feb-2010 ****************************************** %chk=D:\Yr3PhysicalComputational\chair_ts_guess_opt_modred_ts.chk --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=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=1,11=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=1,11=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; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.06694 -1.21032 -0.25386 H -0.89145 -1.27702 -1.31022 H -1.35239 -2.13232 0.21802 C -1.44054 -0.00356 0.30476 H -1.80372 -0.00473 1.31762 C -1.07374 1.20539 -0.25355 H -0.8987 1.27336 -1.30989 H -1.36409 2.12566 0.21859 C 1.06699 1.21034 0.25366 H 0.89146 1.27723 1.31 H 1.3524 2.13226 -0.21839 C 1.44054 0.00351 -0.30476 H 1.80373 0.00448 -1.31761 C 1.07369 -1.20537 0.25375 H 1.36407 -2.12571 -0.21823 H 0.89867 -1.27315 1.3101 The following ModRedundant input section has been read: B 1 14 D B 6 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0729 estimate D2E/DX2 ! ! R2 R(1,3) 1.0744 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,12) 2.7863 estimate D2E/DX2 ! ! R5 R(1,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R6 R(1,15) 2.5979 estimate D2E/DX2 ! ! R7 R(1,16) 2.5127 estimate D2E/DX2 ! ! R8 R(2,12) 2.8441 estimate D2E/DX2 ! ! R9 R(2,14) 2.5126 estimate D2E/DX2 ! ! R10 R(3,14) 2.5974 estimate D2E/DX2 ! ! R11 R(4,5) 1.076 estimate D2E/DX2 ! ! R12 R(4,6) 1.3812 estimate D2E/DX2 ! ! R13 R(4,9) 2.7864 estimate D2E/DX2 ! ! R14 R(4,10) 2.8441 estimate D2E/DX2 ! ! R15 R(4,14) 2.7872 estimate D2E/DX2 ! ! R16 R(4,16) 2.8451 estimate D2E/DX2 ! ! R17 R(6,7) 1.0729 estimate D2E/DX2 ! ! R18 R(6,8) 1.0743 estimate D2E/DX2 ! ! R19 R(6,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R20 R(6,10) 2.5123 estimate D2E/DX2 ! ! R21 R(6,11) 2.5974 estimate D2E/DX2 ! ! R22 R(6,12) 2.7873 estimate D2E/DX2 ! ! R23 R(7,9) 2.5125 estimate D2E/DX2 ! ! R24 R(7,12) 2.8451 estimate D2E/DX2 ! ! R25 R(8,9) 2.5979 estimate D2E/DX2 ! ! R26 R(9,10) 1.0729 estimate D2E/DX2 ! ! R27 R(9,11) 1.0744 estimate D2E/DX2 ! ! R28 R(9,12) 1.3812 estimate D2E/DX2 ! ! R29 R(12,13) 1.076 estimate D2E/DX2 ! ! R30 R(12,14) 1.3813 estimate D2E/DX2 ! ! R31 R(14,15) 1.0743 estimate D2E/DX2 ! ! R32 R(14,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,3) 114.9959 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7851 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0173 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.1021 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.9639 estimate D2E/DX2 ! ! A6 A(5,4,6) 118.1037 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.7852 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0238 estimate D2E/DX2 ! ! A9 A(7,6,8) 114.9943 estimate D2E/DX2 ! ! A10 A(10,9,11) 114.996 estimate D2E/DX2 ! ! A11 A(10,9,12) 119.7861 estimate D2E/DX2 ! ! A12 A(11,9,12) 120.0187 estimate D2E/DX2 ! ! A13 A(9,12,13) 118.1033 estimate D2E/DX2 ! ! A14 A(9,12,14) 121.9638 estimate D2E/DX2 ! ! A15 A(13,12,14) 118.1025 estimate D2E/DX2 ! ! A16 A(12,14,15) 120.0225 estimate D2E/DX2 ! ! A17 A(12,14,16) 119.7842 estimate D2E/DX2 ! ! A18 A(15,14,16) 114.9944 estimate D2E/DX2 ! ! D1 D(2,1,4,5) 167.6779 estimate D2E/DX2 ! ! D2 D(2,1,4,6) -28.0258 estimate D2E/DX2 ! ! D3 D(3,1,4,5) 14.4284 estimate D2E/DX2 ! ! D4 D(3,1,4,6) 178.7248 estimate D2E/DX2 ! ! D5 D(1,4,6,7) 28.03 estimate D2E/DX2 ! ! D6 D(1,4,6,8) -178.7093 estimate D2E/DX2 ! ! D7 D(5,4,6,7) -167.6739 estimate D2E/DX2 ! ! D8 D(5,4,6,8) -14.4132 estimate D2E/DX2 ! ! D9 D(10,9,12,13) -167.6798 estimate D2E/DX2 ! ! D10 D(10,9,12,14) 28.0246 estimate D2E/DX2 ! ! D11 D(11,9,12,13) -14.4246 estimate D2E/DX2 ! ! D12 D(11,9,12,14) -178.7202 estimate D2E/DX2 ! ! D13 D(9,12,14,15) 178.7127 estimate D2E/DX2 ! ! D14 D(9,12,14,16) -28.0321 estimate D2E/DX2 ! ! D15 D(13,12,14,15) 14.417 estimate D2E/DX2 ! ! D16 D(13,12,14,16) 167.6723 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 76 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 -1.066938 -1.210316 -0.253864 2 1 0 -0.891448 -1.277021 -1.310217 3 1 0 -1.352388 -2.132317 0.218024 4 6 0 -1.440536 -0.003562 0.304763 5 1 0 -1.803717 -0.004727 1.317616 6 6 0 -1.073744 1.205389 -0.253546 7 1 0 -0.898699 1.273363 -1.309887 8 1 0 -1.364091 2.125655 0.218594 9 6 0 1.066986 1.210336 0.253656 10 1 0 0.891461 1.277229 1.309995 11 1 0 1.352396 2.132261 -0.218395 12 6 0 1.440541 0.003510 -0.304760 13 1 0 1.803727 0.004478 -1.317612 14 6 0 1.073693 -1.205367 0.253752 15 1 0 1.364074 -2.125710 -0.218226 16 1 0 0.898669 -1.273153 1.310104 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072906 0.000000 3 H 1.074358 1.810943 0.000000 4 C 1.381266 2.128698 2.132344 0.000000 5 H 2.113253 3.058835 2.437097 1.075999 0.000000 6 C 2.415715 2.704098 3.382351 1.381234 2.113242 7 H 2.704098 2.550394 3.760185 2.128665 3.058814 8 H 3.382339 3.760167 4.257988 2.132330 2.437139 9 C 3.266613 3.531020 4.126495 2.786364 3.293831 10 H 3.531127 4.070438 4.225193 2.844138 2.984535 11 H 4.126409 4.224939 5.068820 3.554701 4.109391 12 C 2.786291 2.844095 3.554647 2.944855 3.627311 13 H 3.293631 2.984336 4.109152 3.627314 4.467456 14 C 2.200000 2.512550 2.597379 2.787164 3.294364 15 H 2.597891 2.645769 2.751276 3.555681 4.110022 16 H 2.512679 3.173423 2.645384 2.845074 2.985272 6 7 8 9 10 6 C 0.000000 7 H 1.072901 0.000000 8 H 1.074294 1.810868 0.000000 9 C 2.200000 2.512479 2.597917 0.000000 10 H 2.512340 3.173085 2.645467 1.072910 0.000000 11 H 2.597399 2.645088 2.751419 1.074354 1.810944 12 C 2.787251 2.845145 3.555751 1.381232 2.128681 13 H 3.294580 2.985503 4.110279 2.113235 3.058831 14 C 3.268116 3.532618 4.127921 2.415712 2.704097 15 H 4.128005 4.226767 5.070286 3.382327 3.760162 16 H 3.532504 4.071808 4.226508 2.704095 2.550392 11 12 13 14 15 11 H 0.000000 12 C 2.132324 0.000000 13 H 2.437096 1.075999 0.000000 14 C 3.382359 1.381266 2.113258 0.000000 15 H 4.257987 2.132350 2.437139 1.074298 0.000000 16 H 3.760189 2.128681 3.058818 1.072897 1.810869 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 -1.066938 -1.210316 -0.253864 2 1 0 -0.891448 -1.277021 -1.310217 3 1 0 -1.352388 -2.132317 0.218024 4 6 0 -1.440535 -0.003562 0.304763 5 1 0 -1.803717 -0.004727 1.317616 6 6 0 -1.073744 1.205389 -0.253546 7 1 0 -0.898699 1.273363 -1.309887 8 1 0 -1.364091 2.125655 0.218594 9 6 0 1.066986 1.210336 0.253656 10 1 0 0.891461 1.277229 1.309995 11 1 0 1.352396 2.132261 -0.218395 12 6 0 1.440541 0.003510 -0.304760 13 1 0 1.803727 0.004478 -1.317612 14 6 0 1.073693 -1.205367 0.253752 15 1 0 1.364074 -2.125710 -0.218226 16 1 0 0.898669 -1.273153 1.310104 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5624143 3.6635535 2.3301263 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 227.7239771395 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) = -231.615185115 A.U. after 11 cycles Convg = 0.3414D-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 -- -11.17052 -11.16987 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15287 -1.08960 -1.03949 -0.94005 -0.87944 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65312 -0.63689 -0.60338 Alpha occ. eigenvalues -- -0.57889 -0.52954 -0.51239 -0.50426 -0.49621 Alpha occ. eigenvalues -- -0.47975 -0.30277 -0.30057 Alpha virt. eigenvalues -- 0.15807 0.16893 0.28177 0.28800 0.31313 Alpha virt. eigenvalues -- 0.31970 0.32724 0.32984 0.37697 0.38179 Alpha virt. eigenvalues -- 0.38745 0.38746 0.41752 0.53947 0.54000 Alpha virt. eigenvalues -- 0.58236 0.58633 0.87538 0.88084 0.88582 Alpha virt. eigenvalues -- 0.93200 0.98205 0.99651 1.06221 1.07166 Alpha virt. eigenvalues -- 1.07218 1.08357 1.11645 1.13237 1.18319 Alpha virt. eigenvalues -- 1.24304 1.30023 1.30327 1.31630 1.33873 Alpha virt. eigenvalues -- 1.34739 1.38109 1.40395 1.41090 1.43294 Alpha virt. eigenvalues -- 1.46194 1.51031 1.60778 1.64816 1.65615 Alpha virt. eigenvalues -- 1.75802 1.86366 1.97250 2.23360 2.26210 Alpha virt. eigenvalues -- 2.66233 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304209 0.397113 0.389703 0.441281 -0.040898 -0.106084 2 H 0.397113 0.469685 -0.023622 -0.051636 0.002194 0.000586 3 H 0.389703 -0.023622 0.471044 -0.046139 -0.002143 0.003069 4 C 0.441281 -0.051636 -0.046139 5.272758 0.405912 0.441255 5 H -0.040898 0.002194 -0.002143 0.405912 0.464189 -0.040904 6 C -0.106084 0.000586 0.003069 0.441255 -0.040904 5.304153 7 H 0.000585 0.001811 -0.000016 -0.051632 0.002194 0.397104 8 H 0.003068 -0.000016 -0.000058 -0.046135 -0.002142 0.389707 9 C -0.016898 0.000323 0.000124 -0.036332 0.000132 0.096387 10 H 0.000323 0.000002 -0.000005 -0.003749 0.000266 -0.011864 11 H 0.000124 -0.000005 0.000000 0.000513 -0.000007 -0.006585 12 C -0.036338 -0.003748 0.000513 -0.038429 0.000026 -0.036222 13 H 0.000132 0.000266 -0.000007 0.000026 0.000003 0.000132 14 C 0.096448 -0.011859 -0.006587 -0.036229 0.000132 -0.016834 15 H -0.006570 -0.000245 -0.000047 0.000512 -0.000007 0.000123 16 H -0.011852 0.000523 -0.000246 -0.003737 0.000265 0.000322 7 8 9 10 11 12 1 C 0.000585 0.003068 -0.016898 0.000323 0.000124 -0.036338 2 H 0.001811 -0.000016 0.000323 0.000002 -0.000005 -0.003748 3 H -0.000016 -0.000058 0.000124 -0.000005 0.000000 0.000513 4 C -0.051632 -0.046135 -0.036332 -0.003749 0.000513 -0.038429 5 H 0.002194 -0.002142 0.000132 0.000266 -0.000007 0.000026 6 C 0.397104 0.389707 0.096387 -0.011864 -0.006585 -0.036222 7 H 0.469653 -0.023626 -0.011857 0.000524 -0.000247 -0.003737 8 H -0.023626 0.471011 -0.006568 -0.000245 -0.000047 0.000512 9 C -0.011857 -0.006568 5.304238 0.397118 0.389708 0.441311 10 H 0.000524 -0.000245 0.397118 0.469682 -0.023622 -0.051637 11 H -0.000247 -0.000047 0.389708 -0.023622 0.471044 -0.046141 12 C -0.003737 0.000512 0.441311 -0.051637 -0.046141 5.272758 13 H 0.000265 -0.000007 -0.040899 0.002194 -0.002143 0.405912 14 C 0.000322 0.000123 -0.106084 0.000585 0.003069 0.441225 15 H -0.000005 0.000000 0.003069 -0.000016 -0.000058 -0.046134 16 H 0.000002 -0.000005 0.000585 0.001811 -0.000016 -0.051631 13 14 15 16 1 C 0.000132 0.096448 -0.006570 -0.011852 2 H 0.000266 -0.011859 -0.000245 0.000523 3 H -0.000007 -0.006587 -0.000047 -0.000246 4 C 0.000026 -0.036229 0.000512 -0.003737 5 H 0.000003 0.000132 -0.000007 0.000265 6 C 0.000132 -0.016834 0.000123 0.000322 7 H 0.000265 0.000322 -0.000005 0.000002 8 H -0.000007 0.000123 0.000000 -0.000005 9 C -0.040899 -0.106084 0.003069 0.000585 10 H 0.002194 0.000585 -0.000016 0.001811 11 H -0.002143 0.003069 -0.000058 -0.000016 12 C 0.405912 0.441225 -0.046134 -0.051631 13 H 0.464189 -0.040903 -0.002142 0.002194 14 C -0.040903 5.304123 0.389702 0.397099 15 H -0.002142 0.389702 0.471011 -0.023626 16 H 0.002194 0.397099 -0.023626 0.469656 Mulliken atomic charges: 1 1 C -0.414346 2 H 0.218629 3 H 0.214418 4 C -0.248236 5 H 0.210788 6 C -0.414344 7 H 0.218662 8 H 0.214429 9 C -0.414358 10 H 0.218635 11 H 0.214413 12 C -0.248237 13 H 0.210788 14 C -0.414330 15 H 0.214434 16 H 0.218657 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018700 4 C -0.037448 6 C 0.018747 9 C 0.018690 12 C -0.037449 14 C 0.018760 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6462 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= -43.9757 YY= -35.6248 ZZ= -36.6075 XY= -0.0261 XZ= -1.9076 YZ= -0.0062 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2397 YY= 3.1112 ZZ= 2.1285 XY= -0.0261 XZ= -1.9076 YZ= -0.0062 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0003 ZZZ= 0.0000 XYY= -0.0001 XXY= -0.0015 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0006 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9372 YYYY= -307.7572 ZZZZ= -87.0831 XXXY= -0.1892 XXXZ= -13.5778 YYYX= -0.0648 YYYZ= -0.0352 ZZZX= -2.5996 ZZZY= -0.0102 XXYY= -116.4160 XXZZ= -78.7556 YYZZ= -68.7485 XXYZ= -0.0151 YYXZ= -4.1303 ZZXY= -0.0089 N-N= 2.277239771395D+02 E-N=-9.937209864285D+02 KE= 2.311162206472D+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 0.010929651 -0.000178766 0.002667026 2 1 -0.000007994 0.000023352 0.000003129 3 1 0.000024120 0.000044678 -0.000050334 4 6 0.000079548 -0.000025799 -0.000009518 5 1 -0.000013649 0.000000901 -0.000016517 6 6 0.010977401 0.000119346 0.002612087 7 1 -0.000005313 -0.000026920 -0.000002941 8 1 0.000033829 -0.000007060 -0.000013094 9 6 -0.010920262 0.000187088 -0.002634233 10 1 0.000017404 -0.000023836 -0.000005327 11 1 -0.000024690 -0.000042498 0.000048435 12 6 -0.000080751 0.000008575 0.000008001 13 1 0.000013821 -0.000000559 0.000016576 14 6 -0.010986885 -0.000114074 -0.002643515 15 1 -0.000032707 0.000009432 0.000015533 16 1 -0.000003524 0.000026138 0.000004691 ------------------------------------------------------------------- Cartesian Forces: Max 0.010986885 RMS 0.003252923 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003367777 RMS 0.001075029 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018712 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066544 -1.210444 -0.253785 2 1 0 -0.891391 -1.277117 -1.310355 3 1 0 -1.352417 -2.132477 0.218201 4 6 0 -1.440458 -0.003518 0.304809 5 1 0 -1.803690 -0.004679 1.317643 6 6 0 -1.073748 1.205495 -0.253562 7 1 0 -0.898676 1.273470 -1.309909 8 1 0 -1.364161 2.125736 0.218508 9 6 0 1.066990 1.210441 0.253672 10 1 0 0.891438 1.277336 1.310018 11 1 0 1.352466 2.132342 -0.218309 12 6 0 1.440464 0.003554 -0.304806 13 1 0 1.803699 0.004526 -1.317640 14 6 0 1.073300 -1.205497 0.253672 15 1 0 1.364103 -2.125870 -0.218403 16 1 0 0.898613 -1.273250 1.310242 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073063 0.000000 3 H 1.074540 1.811261 0.000000 4 C 1.381488 2.128916 2.132538 0.000000 5 H 2.113442 3.059046 2.437200 1.075999 0.000000 6 C 2.415949 2.704334 3.382642 1.381291 2.113296 7 H 2.704331 2.550597 3.760515 2.128741 3.058880 8 H 3.382563 3.760364 4.258229 2.132367 2.437201 9 C 3.266522 3.531201 4.126728 2.786324 3.293835 10 H 3.531037 4.070634 4.225372 2.844076 2.984515 11 H 4.126389 4.225147 5.069083 3.554711 4.109419 12 C 2.785944 2.844080 3.554763 2.944722 3.627249 13 H 3.293363 2.984321 4.109337 3.627252 4.467444 14 C 2.199198 2.512234 2.597047 2.786816 3.294096 15 H 2.597558 2.645751 2.751390 3.555797 4.110207 16 H 2.512363 3.173588 2.645366 2.845060 2.985258 6 7 8 9 10 6 C 0.000000 7 H 1.072911 0.000000 8 H 1.074260 1.810826 0.000000 9 C 2.200016 2.512489 2.597979 0.000000 10 H 2.512349 3.173096 2.645543 1.072921 0.000000 11 H 2.597461 2.645164 2.751529 1.074320 1.810901 12 C 2.787211 2.845083 3.555761 1.381289 2.128757 13 H 3.294585 2.985484 4.110306 2.113290 3.058897 14 C 3.268024 3.532528 4.127900 2.415946 2.704329 15 H 4.128238 4.226946 5.070549 3.382618 3.760491 16 H 3.532685 4.072005 4.226716 2.704332 2.550596 11 12 13 14 15 11 H 0.000000 12 C 2.132361 0.000000 13 H 2.437158 1.075999 0.000000 14 C 3.382583 1.381488 2.113447 0.000000 15 H 4.258228 2.132544 2.437243 1.074481 0.000000 16 H 3.760386 2.128899 3.059029 1.073055 1.811188 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 1.066538 1.210454 -0.253785 2 1 0 0.891384 1.277126 -1.310355 3 1 0 1.352405 2.132489 0.218201 4 6 0 1.440458 0.003530 0.304809 5 1 0 1.803689 0.004693 1.317643 6 6 0 1.073755 -1.205484 -0.253562 7 1 0 0.898683 -1.273461 -1.309909 8 1 0 1.364173 -2.125724 0.218508 9 6 0 -1.066983 -1.210443 0.253672 10 1 0 -0.891431 -1.277336 1.310018 11 1 0 -1.352454 -2.132345 -0.218309 12 6 0 -1.440464 -0.003557 -0.304806 13 1 0 -1.803699 -0.004531 -1.317640 14 6 0 -1.073306 1.205495 0.253672 15 1 0 -1.364115 2.125867 -0.218403 16 1 0 -0.898620 1.273249 1.310242 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616815 3.6642004 2.3302201 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 227.7192708412 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) = -231.615201859 A.U. after 12 cycles Convg = 0.9241D-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 0.010955014 -0.000189449 0.002669838 2 1 -0.000033939 0.000016508 0.000117712 3 1 0.000070926 0.000150425 -0.000121633 4 6 0.000122530 0.000040870 -0.000102866 5 1 -0.000009868 -0.000001378 -0.000018315 6 6 0.010848575 -0.000046175 0.002627727 7 1 0.000007751 -0.000033469 0.000009294 8 1 0.000034274 0.000012321 0.000008871 9 6 -0.010790545 0.000022174 -0.002649909 10 1 0.000004389 -0.000030446 -0.000017554 11 1 -0.000025273 -0.000023137 0.000026459 12 6 -0.000123959 0.000075213 0.000101331 13 1 0.000010057 -0.000002852 0.000018377 14 6 -0.011012211 -0.000125210 -0.002646292 15 1 -0.000080175 0.000115104 0.000086904 16 1 0.000022455 0.000019502 -0.000109945 ------------------------------------------------------------------- Cartesian Forces: Max 0.011012211 RMS 0.003239354 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003329355 RMS 0.001060003 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018711 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.066942 -1.210422 -0.253880 2 1 0 -0.891425 -1.277128 -1.310239 3 1 0 -1.352458 -2.132398 0.217938 4 6 0 -1.440458 -0.003605 0.304809 5 1 0 -1.803689 -0.004774 1.317643 6 6 0 -1.073350 1.205519 -0.253467 7 1 0 -0.898643 1.273459 -1.310025 8 1 0 -1.364120 2.125815 0.218771 9 6 0 1.066592 1.210464 0.253577 10 1 0 0.891404 1.277325 1.310134 11 1 0 1.352425 2.132421 -0.218572 12 6 0 1.440464 0.003466 -0.304806 13 1 0 1.803699 0.004431 -1.317640 14 6 0 1.073697 -1.205472 0.253768 15 1 0 1.364144 -2.125791 -0.218141 16 1 0 0.898646 -1.273261 1.310126 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072916 0.000000 3 H 1.074324 1.810901 0.000000 4 C 1.381323 2.128773 2.132381 0.000000 5 H 2.113307 3.058901 2.437159 1.075999 0.000000 6 C 2.415949 2.704330 3.382575 1.381456 2.113431 7 H 2.704335 2.550597 3.760383 2.128883 3.059025 8 H 3.382630 3.760497 4.258229 2.132524 2.437243 9 C 3.266522 3.530929 4.126475 2.786016 3.293563 10 H 3.531309 4.070634 4.225401 2.844124 2.984520 11 H 4.126642 4.225118 5.069083 3.554817 4.109576 12 C 2.786252 2.844032 3.554657 2.944722 3.627249 13 H 3.293635 2.984316 4.109180 3.627252 4.467444 14 C 2.200016 2.512560 2.597441 2.787125 3.294368 15 H 2.597953 2.645845 2.751387 3.555691 4.110050 16 H 2.512688 3.173434 2.645460 2.845012 2.985252 6 7 8 9 10 6 C 0.000000 7 H 1.073058 0.000000 8 H 1.074477 1.811187 0.000000 9 C 2.199198 2.512164 2.597584 0.000000 10 H 2.512024 3.173250 2.645449 1.073068 0.000000 11 H 2.597066 2.645069 2.751532 1.074536 1.811262 12 C 2.786903 2.845130 3.555867 1.381454 2.128899 13 H 3.294312 2.985489 4.110463 2.113425 3.059041 14 C 3.268024 3.532800 4.128154 2.415947 2.704334 15 H 4.127984 4.226975 5.070549 3.382551 3.760359 16 H 3.532413 4.072005 4.226687 2.704328 2.550596 11 12 13 14 15 11 H 0.000000 12 C 2.132519 0.000000 13 H 2.437199 1.075999 0.000000 14 C 3.382650 1.381323 2.113312 0.000000 15 H 4.258228 2.132386 2.437201 1.074264 0.000000 16 H 3.760518 2.128756 3.058884 1.072908 1.810827 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 -1.066936 -1.210423 -0.253880 2 1 0 -0.891418 -1.277129 -1.310239 3 1 0 -1.352446 -2.132401 0.217938 4 6 0 -1.440458 -0.003609 0.304809 5 1 0 -1.803689 -0.004780 1.317643 6 6 0 -1.073357 1.205518 -0.253467 7 1 0 -0.898650 1.273458 -1.310025 8 1 0 -1.364132 2.125812 0.218771 9 6 0 1.066585 1.210474 0.253577 10 1 0 0.891397 1.277334 1.310134 11 1 0 1.352413 2.132433 -0.218572 12 6 0 1.440464 0.003478 -0.304806 13 1 0 1.803699 0.004445 -1.317640 14 6 0 1.073704 -1.205462 0.253768 15 1 0 1.364156 -2.125779 -0.218141 16 1 0 0.898653 -1.273252 1.310126 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5616813 3.6642005 2.3302201 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 227.7192705200 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) = -231.615201837 A.U. after 12 cycles Convg = 0.8164D-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 0.010799938 -0.000013871 0.002682685 2 1 0.000005014 0.000029954 0.000015361 3 1 0.000024707 0.000025313 -0.000028362 4 6 0.000122767 -0.000092335 -0.000102892 5 1 -0.000009886 0.000003199 -0.000018319 6 6 0.011002702 0.000130425 0.002614945 7 1 -0.000031301 -0.000020307 0.000111642 8 1 0.000081303 -0.000112727 -0.000084494 9 6 -0.010945598 0.000197707 -0.002637131 10 1 0.000043358 -0.000017015 -0.000119853 11 1 -0.000071500 -0.000148239 0.000119762 12 6 -0.000123747 -0.000057988 0.000101395 13 1 0.000010042 0.000001725 0.000018375 14 6 -0.010858062 0.000051431 -0.002659139 15 1 -0.000033155 -0.000009953 -0.000006428 16 1 -0.000016582 0.000032679 -0.000007548 ------------------------------------------------------------------- Cartesian Forces: Max 0.011002702 RMS 0.003239371 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003325056 RMS 0.001060043 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04171 -0.00019 0.01621 0.01711 0.01739 Eigenvalues --- 0.01858 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02398 0.02403 0.02424 0.02567 0.02609 Eigenvalues --- 0.02855 0.10577 0.12561 0.13774 0.14439 Eigenvalues --- 0.15076 0.15213 0.15258 0.15346 0.15671 Eigenvalues --- 0.15749 0.15996 0.18772 0.32771 0.33014 Eigenvalues --- 0.33536 0.33759 0.33810 0.34927 0.35817 Eigenvalues --- 0.36471 0.36482 0.36642 0.43583 0.43877 Eigenvalues --- 0.45362 0.461641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R5 R19 R25 R21 R6 1 0.37502 -0.37443 -0.21771 -0.21734 0.21726 R10 D4 D13 D12 D6 1 0.21689 -0.16487 -0.16462 -0.16409 -0.16384 RFO step: Lambda0=1.919735374D-09 Lambda=-7.48802738D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.299 Iteration 1 RMS(Cart)= 0.01560863 RMS(Int)= 0.00039033 Iteration 2 RMS(Cart)= 0.00030174 RMS(Int)= 0.00027098 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027098 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02750 0.00071 0.00000 -0.00027 -0.00027 2.02723 R2 2.03024 0.00057 0.00000 0.00073 0.00073 2.03097 R3 2.61021 0.00126 0.00000 0.00029 0.00020 2.61041 R4 5.26533 -0.00162 0.00000 -0.04250 -0.04258 5.22275 R5 4.15740 -0.00337 0.00000 -0.10036 -0.10044 4.05695 R6 4.90930 -0.00119 0.00000 -0.06885 -0.06886 4.84044 R7 4.74827 -0.00130 0.00000 -0.06352 -0.06368 4.68460 R8 5.37456 -0.00030 0.00000 -0.01788 -0.01758 5.35698 R9 4.74803 -0.00132 0.00000 -0.06360 -0.06375 4.68428 R10 4.90834 -0.00116 0.00000 -0.06836 -0.06838 4.83996 R11 2.03334 -0.00001 0.00000 -0.00107 -0.00107 2.03227 R12 2.61015 0.00125 0.00000 -0.00021 -0.00030 2.60985 R13 5.26546 -0.00162 0.00000 -0.04258 -0.04266 5.22280 R14 5.37464 -0.00030 0.00000 -0.01808 -0.01778 5.35686 R15 5.26698 -0.00168 0.00000 -0.04310 -0.04318 5.22380 R16 5.37641 -0.00034 0.00000 -0.01834 -0.01804 5.35837 R17 2.02749 0.00071 0.00000 -0.00021 -0.00020 2.02729 R18 2.03012 0.00063 0.00000 0.00084 0.00085 2.03097 R19 4.15740 -0.00336 0.00000 -0.10057 -0.10065 4.05675 R20 4.74763 -0.00130 0.00000 -0.06434 -0.06450 4.68314 R21 4.90837 -0.00116 0.00000 -0.06864 -0.06865 4.83972 R22 5.26714 -0.00168 0.00000 -0.04318 -0.04326 5.22388 R23 4.74790 -0.00129 0.00000 -0.06427 -0.06443 4.68347 R24 5.37654 -0.00034 0.00000 -0.01855 -0.01825 5.35829 R25 4.90935 -0.00119 0.00000 -0.06913 -0.06914 4.84021 R26 2.02751 0.00070 0.00000 -0.00022 -0.00021 2.02729 R27 2.03023 0.00057 0.00000 0.00079 0.00080 2.03103 R28 2.61015 0.00128 0.00000 -0.00019 -0.00029 2.60986 R29 2.03334 -0.00001 0.00000 -0.00107 -0.00107 2.03227 R30 2.61022 0.00124 0.00000 0.00027 0.00018 2.61040 R31 2.03013 0.00063 0.00000 0.00077 0.00078 2.03091 R32 2.02748 0.00072 0.00000 -0.00026 -0.00026 2.02722 A1 2.00706 0.00004 0.00000 -0.00305 -0.00352 2.00354 A2 2.09065 -0.00042 0.00000 -0.00813 -0.00873 2.08192 A3 2.09470 -0.00048 0.00000 -0.01157 -0.01198 2.08271 A4 2.06127 -0.00005 0.00000 0.00278 0.00257 2.06384 A5 2.12867 0.00000 0.00000 -0.01646 -0.01699 2.11168 A6 2.06130 -0.00005 0.00000 0.00284 0.00262 2.06392 A7 2.09065 -0.00040 0.00000 -0.00803 -0.00863 2.08202 A8 2.09481 -0.00050 0.00000 -0.01159 -0.01200 2.08281 A9 2.00703 0.00004 0.00000 -0.00306 -0.00352 2.00351 A10 2.00706 0.00004 0.00000 -0.00303 -0.00349 2.00356 A11 2.09066 -0.00042 0.00000 -0.00808 -0.00867 2.08199 A12 2.09472 -0.00048 0.00000 -0.01156 -0.01197 2.08275 A13 2.06129 -0.00005 0.00000 0.00283 0.00262 2.06391 A14 2.12867 0.00000 0.00000 -0.01646 -0.01699 2.11168 A15 2.06128 -0.00005 0.00000 0.00279 0.00257 2.06385 A16 2.09479 -0.00050 0.00000 -0.01160 -0.01202 2.08277 A17 2.09063 -0.00040 0.00000 -0.00809 -0.00869 2.08194 A18 2.00703 0.00004 0.00000 -0.00307 -0.00354 2.00349 D1 2.92653 -0.00104 0.00000 -0.02111 -0.02096 2.90557 D2 -0.48914 -0.00144 0.00000 -0.06606 -0.06574 -0.55489 D3 0.25182 0.00103 0.00000 0.03472 0.03454 0.28637 D4 3.11934 0.00063 0.00000 -0.01024 -0.01024 3.10909 D5 0.48922 0.00145 0.00000 0.06611 0.06579 0.55501 D6 -3.11907 -0.00062 0.00000 0.01043 0.01043 -3.10863 D7 -2.92646 0.00105 0.00000 0.02114 0.02099 -2.90547 D8 -0.25156 -0.00102 0.00000 -0.03454 -0.03436 -0.28592 D9 -2.92656 0.00104 0.00000 0.02106 0.02091 -2.90565 D10 0.48912 0.00144 0.00000 0.06602 0.06570 0.55483 D11 -0.25176 -0.00103 0.00000 -0.03457 -0.03439 -0.28615 D12 -3.11926 -0.00063 0.00000 0.01040 0.01040 -3.10886 D13 3.11912 0.00063 0.00000 -0.01027 -0.01027 3.10886 D14 -0.48925 -0.00145 0.00000 -0.06615 -0.06583 -0.55508 D15 0.25162 0.00102 0.00000 0.03469 0.03452 0.28614 D16 2.92643 -0.00105 0.00000 -0.02119 -0.02104 2.90539 Item Value Threshold Converged? Maximum Force 0.003368 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.048417 0.001800 NO RMS Displacement 0.015702 0.001200 NO Predicted change in Energy=-2.248591D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.041504 -1.204635 -0.246333 2 1 0 -0.883752 -1.269007 -1.305481 3 1 0 -1.339989 -2.124948 0.221647 4 6 0 -1.443434 -0.003614 0.305198 5 1 0 -1.808463 -0.004868 1.316782 6 6 0 -1.048137 1.199552 -0.245705 7 1 0 -0.890815 1.265365 -1.304859 8 1 0 -1.351224 2.118073 0.222833 9 6 0 1.041566 1.204595 0.245819 10 1 0 0.883722 1.269379 1.304961 11 1 0 1.339845 2.124803 -0.222570 12 6 0 1.443438 0.003651 -0.305196 13 1 0 1.808472 0.004500 -1.316778 14 6 0 1.048071 -1.199590 0.246217 15 1 0 1.351360 -2.118217 -0.221913 16 1 0 0.890828 -1.264991 1.305374 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072764 0.000000 3 H 1.074745 1.809118 0.000000 4 C 1.381371 2.123382 2.125498 0.000000 5 H 2.114473 3.054406 2.431775 1.075430 0.000000 6 C 2.404196 2.691455 3.369852 1.381073 2.114258 7 H 2.691483 2.534381 3.745157 2.123199 3.054270 8 H 3.369930 3.745208 4.243037 2.125286 2.431598 9 C 3.222698 3.497440 4.093684 2.763787 3.276038 10 H 3.497678 4.047440 4.199990 2.834730 2.978541 11 H 4.093476 4.199408 5.043732 3.543352 4.100847 12 C 2.763758 2.834791 3.543440 2.950706 3.633971 13 H 3.275702 2.978257 4.100501 3.633974 4.474142 14 C 2.146848 2.478815 2.561196 2.764315 3.276165 15 H 2.561450 2.625072 2.727664 3.544047 4.101013 16 H 2.478981 3.156852 2.624984 2.835526 2.978962 6 7 8 9 10 6 C 0.000000 7 H 1.072794 0.000000 8 H 1.074742 1.809124 0.000000 9 C 2.146737 2.478385 2.561331 0.000000 10 H 2.478210 3.155972 2.624170 1.072797 0.000000 11 H 2.561071 2.624086 2.727688 1.074776 1.809185 12 C 2.764356 2.835487 3.543971 1.381081 2.123195 13 H 3.276517 2.979273 4.101374 2.114257 3.054276 14 C 3.223657 3.498731 4.094393 2.404194 2.691423 15 H 4.094600 4.201041 5.044592 3.369840 3.745108 16 H 3.498486 4.048489 4.200454 2.691511 2.534379 11 12 13 14 15 11 H 0.000000 12 C 2.125287 0.000000 13 H 2.431582 1.075430 0.000000 14 C 3.369939 1.381362 2.114473 0.000000 15 H 4.243036 2.125497 2.431791 1.074711 0.000000 16 H 3.745255 2.123385 3.054400 1.072761 1.809058 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 1.040465 1.203784 -0.254723 2 1 0 0.874234 1.268288 -1.312565 3 1 0 1.343461 2.123853 0.210833 4 6 0 1.445849 0.002434 0.293554 5 1 0 1.819020 0.003388 1.302163 6 6 0 1.045146 -1.200408 -0.254141 7 1 0 0.879239 -1.266089 -1.311992 8 1 0 1.351251 -2.119176 0.211943 9 6 0 -1.040532 -1.203750 0.254210 10 1 0 -0.874209 -1.268666 1.312046 11 1 0 -1.343325 -2.123715 -0.211756 12 6 0 -1.445854 -0.002478 -0.293552 13 1 0 -1.819029 -0.003027 -1.302160 14 6 0 -1.045076 1.200439 0.254652 15 1 0 -1.351380 2.119314 -0.211021 16 1 0 -0.879249 1.265708 1.312507 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6077777 3.7388048 2.3676640 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 228.9408976981 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) = -231.616928617 A.U. after 12 cycles Convg = 0.6158D-08 -V/T = 2.0019 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.006731427 -0.003204582 0.001343545 2 1 0.000762990 -0.000446902 -0.000279274 3 1 0.000776947 -0.000708586 -0.000439833 4 6 0.004502523 -0.000157387 0.001929620 5 1 -0.000461119 -0.000005702 0.000224115 6 6 0.006688172 0.003339755 0.001171874 7 1 0.000756378 0.000448876 -0.000257485 8 1 0.000790128 0.000716697 -0.000432242 9 6 -0.006666805 0.003371763 -0.001186233 10 1 -0.000745058 0.000451228 0.000254597 11 1 -0.000790800 0.000693556 0.000453611 12 6 -0.004502771 -0.000142571 -0.001930725 13 1 0.000461256 -0.000004681 -0.000224071 14 6 -0.006753675 -0.003174985 -0.001328265 15 1 -0.000775721 -0.000731595 0.000418805 16 1 -0.000773873 -0.000444883 0.000281961 ------------------------------------------------------------------- Cartesian Forces: Max 0.006753675 RMS 0.002443284 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004857124 RMS 0.001667819 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04137 0.00237 0.01616 0.01717 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02188 0.02366 Eigenvalues --- 0.02433 0.02483 0.02659 0.02710 0.02725 Eigenvalues --- 0.03051 0.10188 0.12843 0.13692 0.14335 Eigenvalues --- 0.14864 0.15013 0.15323 0.15326 0.15564 Eigenvalues --- 0.15675 0.15944 0.18870 0.32619 0.32867 Eigenvalues --- 0.33407 0.33598 0.33771 0.34841 0.35774 Eigenvalues --- 0.36469 0.36482 0.36633 0.43828 0.43977 Eigenvalues --- 0.45442 0.460521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R5 R19 R25 R6 R21 1 0.37646 -0.37541 -0.21834 0.21829 -0.21794 R10 D4 D13 D12 D6 1 0.21790 -0.16239 -0.16215 -0.16170 -0.16145 RFO step: Lambda0=9.986701757D-09 Lambda=-5.28372676D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.382 Iteration 1 RMS(Cart)= 0.02232413 RMS(Int)= 0.00013839 Iteration 2 RMS(Cart)= 0.00007626 RMS(Int)= 0.00002800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02723 0.00083 0.00000 0.00061 0.00060 2.02783 R2 2.03097 0.00103 0.00000 0.00196 0.00197 2.03294 R3 2.61041 0.00469 0.00000 0.01042 0.01038 2.62080 R4 5.22275 -0.00200 0.00000 -0.07573 -0.07570 5.14705 R5 4.05695 -0.00314 0.00000 -0.09132 -0.09141 3.96555 R6 4.84044 -0.00149 0.00000 -0.08932 -0.08933 4.75111 R7 4.68460 -0.00107 0.00000 -0.04786 -0.04787 4.63673 R8 5.35698 0.00048 0.00000 -0.03741 -0.03738 5.31960 R9 4.68428 -0.00107 0.00000 -0.04781 -0.04782 4.63647 R10 4.83996 -0.00147 0.00000 -0.08893 -0.08894 4.75101 R11 2.03227 0.00037 0.00000 0.00024 0.00024 2.03251 R12 2.60985 0.00485 0.00000 0.01047 0.01044 2.62029 R13 5.22280 -0.00197 0.00000 -0.07625 -0.07622 5.14658 R14 5.35686 0.00049 0.00000 -0.03806 -0.03802 5.31884 R15 5.22380 -0.00204 0.00000 -0.07630 -0.07627 5.14753 R16 5.35837 0.00046 0.00000 -0.03802 -0.03798 5.32039 R17 2.02729 0.00079 0.00000 0.00055 0.00055 2.02783 R18 2.03097 0.00105 0.00000 0.00197 0.00198 2.03295 R19 4.05675 -0.00312 0.00000 -0.09170 -0.09178 3.96497 R20 4.68314 -0.00102 0.00000 -0.04768 -0.04768 4.63546 R21 4.83972 -0.00148 0.00000 -0.08978 -0.08979 4.74993 R22 5.22388 -0.00201 0.00000 -0.07683 -0.07680 5.14708 R23 4.68347 -0.00101 0.00000 -0.04773 -0.04774 4.63573 R24 5.35829 0.00046 0.00000 -0.03868 -0.03865 5.31965 R25 4.84021 -0.00150 0.00000 -0.09017 -0.09019 4.75003 R26 2.02729 0.00078 0.00000 0.00055 0.00054 2.02783 R27 2.03103 0.00101 0.00000 0.00195 0.00196 2.03299 R28 2.60986 0.00486 0.00000 0.01047 0.01044 2.62030 R29 2.03227 0.00037 0.00000 0.00024 0.00024 2.03251 R30 2.61040 0.00469 0.00000 0.01042 0.01039 2.62078 R31 2.03091 0.00106 0.00000 0.00198 0.00199 2.03290 R32 2.02722 0.00084 0.00000 0.00061 0.00061 2.02783 A1 2.00354 -0.00069 0.00000 -0.00666 -0.00668 1.99686 A2 2.08192 -0.00009 0.00000 -0.00011 -0.00014 2.08177 A3 2.08271 0.00075 0.00000 0.00003 0.00001 2.08272 A4 2.06384 -0.00119 0.00000 -0.00310 -0.00310 2.06073 A5 2.11168 0.00282 0.00000 0.00313 0.00312 2.11480 A6 2.06392 -0.00119 0.00000 -0.00298 -0.00299 2.06093 A7 2.08202 -0.00006 0.00000 0.00001 -0.00002 2.08199 A8 2.08281 0.00074 0.00000 0.00003 0.00001 2.08282 A9 2.00351 -0.00070 0.00000 -0.00672 -0.00674 1.99677 A10 2.00356 -0.00070 0.00000 -0.00672 -0.00674 1.99682 A11 2.08199 -0.00007 0.00000 0.00000 -0.00003 2.08196 A12 2.08275 0.00075 0.00000 0.00006 0.00004 2.08279 A13 2.06391 -0.00119 0.00000 -0.00298 -0.00299 2.06092 A14 2.11168 0.00282 0.00000 0.00313 0.00312 2.11480 A15 2.06385 -0.00119 0.00000 -0.00310 -0.00311 2.06075 A16 2.08277 0.00074 0.00000 0.00001 -0.00002 2.08275 A17 2.08194 -0.00008 0.00000 -0.00011 -0.00014 2.08180 A18 2.00349 -0.00069 0.00000 -0.00665 -0.00667 1.99682 D1 2.90557 -0.00038 0.00000 -0.00957 -0.00956 2.89601 D2 -0.55489 0.00093 0.00000 -0.02056 -0.02051 -0.57540 D3 0.28637 -0.00012 0.00000 0.00652 0.00651 0.29288 D4 3.10909 0.00119 0.00000 -0.00447 -0.00444 3.10465 D5 0.55501 -0.00095 0.00000 0.02045 0.02040 0.57541 D6 -3.10863 -0.00119 0.00000 0.00446 0.00444 -3.10420 D7 -2.90547 0.00036 0.00000 0.00944 0.00943 -2.89604 D8 -0.28592 0.00012 0.00000 -0.00655 -0.00654 -0.29246 D9 -2.90565 0.00035 0.00000 0.00946 0.00944 -2.89621 D10 0.55483 -0.00096 0.00000 0.02046 0.02041 0.57524 D11 -0.28615 0.00011 0.00000 -0.00651 -0.00649 -0.29264 D12 -3.10886 -0.00120 0.00000 0.00450 0.00448 -3.10438 D13 3.10886 0.00119 0.00000 -0.00442 -0.00439 3.10446 D14 -0.55508 0.00092 0.00000 -0.02055 -0.02050 -0.57557 D15 0.28614 -0.00012 0.00000 0.00657 0.00656 0.29269 D16 2.90539 -0.00039 0.00000 -0.00956 -0.00955 2.89584 Item Value Threshold Converged? Maximum Force 0.004857 0.000450 NO RMS Force 0.001668 0.000300 NO Maximum Displacement 0.052867 0.001800 NO RMS Displacement 0.022358 0.001200 NO Predicted change in Energy=-1.870328D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.016351 -1.210567 -0.247797 2 1 0 -0.872305 -1.281555 -1.308793 3 1 0 -1.314744 -2.130724 0.222933 4 6 0 -1.421063 -0.003571 0.302442 5 1 0 -1.780491 -0.004671 1.316163 6 6 0 -1.022666 1.205334 -0.247538 7 1 0 -0.878938 1.277429 -1.308505 8 1 0 -1.325404 2.123931 0.223475 9 6 0 1.016219 1.210457 0.247678 10 1 0 0.871960 1.281590 1.308637 11 1 0 1.314219 2.130716 -0.223165 12 6 0 1.421064 0.003751 -0.302442 13 1 0 1.780495 0.004698 -1.316162 14 6 0 1.022794 -1.205443 0.247655 15 1 0 1.325924 -2.123937 -0.223244 16 1 0 0.879272 -1.277390 1.308659 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073080 0.000000 3 H 1.075785 1.806385 0.000000 4 C 1.386865 2.128488 2.131292 0.000000 5 H 2.117562 3.057063 2.435606 1.075556 0.000000 6 C 2.415910 2.708042 3.381707 1.386596 2.117445 7 H 2.708156 2.558993 3.761746 2.128382 3.057035 8 H 3.381788 3.761713 4.254669 2.131115 2.435574 9 C 3.199718 3.492743 4.074002 2.723455 3.231066 10 H 3.492714 4.057476 4.195750 2.814608 2.947884 11 H 4.073860 4.195601 5.026959 3.509017 4.062836 12 C 2.723701 2.815013 3.509508 2.905791 3.587465 13 H 3.231195 2.948195 4.063170 3.587467 4.428301 14 C 2.098478 2.453513 2.514129 2.723955 3.231404 15 H 2.514180 2.592342 2.678106 3.509734 4.063358 16 H 2.453651 3.149459 2.592428 2.815427 2.948595 6 7 8 9 10 6 C 0.000000 7 H 1.073083 0.000000 8 H 1.075790 1.806339 0.000000 9 C 2.098170 2.453123 2.513607 0.000000 10 H 2.452978 3.148824 2.591432 1.073082 0.000000 11 H 2.513554 2.591524 2.677151 1.075812 1.806384 12 C 2.723716 2.815036 3.509250 1.386604 2.128370 13 H 3.231284 2.948302 4.063033 2.117443 3.057034 14 C 3.200151 3.493260 4.074230 2.415909 2.708093 15 H 4.074372 4.196248 5.027274 3.381696 3.761696 16 H 3.493284 4.058072 4.196094 2.708103 2.558991 11 12 13 14 15 11 H 0.000000 12 C 2.131121 0.000000 13 H 2.435571 1.075556 0.000000 14 C 3.381797 1.386858 2.117563 0.000000 15 H 4.254669 2.131286 2.435609 1.075763 0.000000 16 H 3.761761 2.128498 3.057063 1.073082 1.806340 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 1.016207 1.209165 -0.255107 2 1 0 0.864592 1.280391 -1.315032 3 1 0 1.319270 2.128891 0.213478 4 6 0 1.423215 0.001589 0.292160 5 1 0 1.789965 0.002155 1.303255 6 6 0 1.019178 -1.206743 -0.254958 7 1 0 0.867683 -1.278599 -1.314860 8 1 0 1.324042 -2.125775 0.213829 9 6 0 -1.016077 -1.209061 0.254987 10 1 0 -0.864250 -1.280433 1.314873 11 1 0 -1.318748 -2.128889 -0.213713 12 6 0 -1.423218 -0.001776 -0.292159 13 1 0 -1.789971 -0.002188 -1.303253 14 6 0 -1.019307 1.206845 0.255076 15 1 0 -1.324562 2.125776 -0.213594 16 1 0 -0.868018 1.278555 1.315016 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5687605 3.8696879 2.4094456 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 229.8865778110 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) = -231.618420522 A.U. after 10 cycles Convg = 0.7811D-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 0.004371787 0.000864341 0.003319593 2 1 0.000843396 -0.000030475 -0.000323333 3 1 0.000054562 0.000247384 -0.000381055 4 6 0.001503648 -0.000173715 -0.000746943 5 1 -0.000343645 0.000006092 0.000167742 6 6 0.004368693 -0.000683787 0.003228044 7 1 0.000836969 0.000020226 -0.000321743 8 1 0.000042450 -0.000251293 -0.000382742 9 6 -0.004344000 -0.000678937 -0.003238688 10 1 -0.000825973 0.000021692 0.000322525 11 1 -0.000045036 -0.000263864 0.000394847 12 6 -0.001503413 -0.000158077 0.000746444 13 1 0.000343653 0.000006759 -0.000167722 14 6 -0.004397410 0.000868141 -0.003308572 15 1 -0.000051640 0.000234770 0.000369095 16 1 -0.000854041 -0.000029259 0.000322508 ------------------------------------------------------------------- Cartesian Forces: Max 0.004397410 RMS 0.001656925 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001413717 RMS 0.000613874 Search for a saddle point. Step number 3 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.04131 0.00233 0.01615 0.01721 0.01742 Eigenvalues --- 0.01955 0.02065 0.02108 0.02192 0.02426 Eigenvalues --- 0.02440 0.02500 0.02685 0.02740 0.02878 Eigenvalues --- 0.03034 0.10127 0.12864 0.13624 0.14267 Eigenvalues --- 0.14859 0.15000 0.15316 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18924 0.32547 0.32722 Eigenvalues --- 0.33128 0.33320 0.33708 0.34781 0.35738 Eigenvalues --- 0.36462 0.36482 0.36596 0.43899 0.44211 Eigenvalues --- 0.45362 0.460091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R5 R19 R25 R21 R6 1 0.37634 -0.37619 -0.21921 -0.21880 0.21841 R10 D4 D13 D12 D6 1 0.21800 -0.16183 -0.16159 -0.16103 -0.16080 RFO step: Lambda0=3.367594214D-09 Lambda=-2.88340416D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.411 Iteration 1 RMS(Cart)= 0.01831972 RMS(Int)= 0.00020711 Iteration 2 RMS(Cart)= 0.00017138 RMS(Int)= 0.00009817 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02783 0.00125 0.00000 0.00304 0.00305 2.03087 R2 2.03294 -0.00024 0.00000 -0.00066 -0.00066 2.03228 R3 2.62080 -0.00053 0.00000 -0.00014 -0.00017 2.62063 R4 5.14705 -0.00063 0.00000 -0.04049 -0.04054 5.10650 R5 3.96555 -0.00141 0.00000 -0.09342 -0.09340 3.87215 R6 4.75111 -0.00027 0.00000 -0.05965 -0.05965 4.69146 R7 4.63673 -0.00123 0.00000 -0.09211 -0.09219 4.54454 R8 5.31960 -0.00060 0.00000 -0.04587 -0.04574 5.27387 R9 4.63647 -0.00123 0.00000 -0.09186 -0.09194 4.54453 R10 4.75101 -0.00027 0.00000 -0.05987 -0.05987 4.69114 R11 2.03251 0.00027 0.00000 0.00037 0.00037 2.03288 R12 2.62029 -0.00038 0.00000 -0.00010 -0.00013 2.62016 R13 5.14658 -0.00059 0.00000 -0.04042 -0.04048 5.10610 R14 5.31884 -0.00059 0.00000 -0.04608 -0.04595 5.27289 R15 5.14753 -0.00064 0.00000 -0.04042 -0.04048 5.10705 R16 5.32039 -0.00061 0.00000 -0.04610 -0.04596 5.27442 R17 2.02783 0.00122 0.00000 0.00304 0.00304 2.03088 R18 2.03295 -0.00024 0.00000 -0.00070 -0.00070 2.03225 R19 3.96497 -0.00141 0.00000 -0.09324 -0.09321 3.87175 R20 4.63546 -0.00119 0.00000 -0.09183 -0.09191 4.54354 R21 4.74993 -0.00027 0.00000 -0.05957 -0.05957 4.69035 R22 5.14708 -0.00061 0.00000 -0.04036 -0.04042 5.10666 R23 4.63573 -0.00119 0.00000 -0.09209 -0.09217 4.54356 R24 5.31965 -0.00060 0.00000 -0.04632 -0.04619 5.27346 R25 4.75003 -0.00028 0.00000 -0.05934 -0.05935 4.69068 R26 2.02783 0.00122 0.00000 0.00304 0.00304 2.03087 R27 2.03299 -0.00026 0.00000 -0.00070 -0.00070 2.03229 R28 2.62030 -0.00038 0.00000 -0.00011 -0.00014 2.62016 R29 2.03251 0.00027 0.00000 0.00037 0.00037 2.03288 R30 2.62078 -0.00053 0.00000 -0.00013 -0.00015 2.62063 R31 2.03290 -0.00022 0.00000 -0.00066 -0.00066 2.03224 R32 2.02783 0.00125 0.00000 0.00304 0.00305 2.03088 A1 1.99686 -0.00026 0.00000 -0.00557 -0.00573 1.99113 A2 2.08177 -0.00014 0.00000 -0.00500 -0.00522 2.07655 A3 2.08272 -0.00003 0.00000 -0.00536 -0.00550 2.07722 A4 2.06073 0.00000 0.00000 0.00191 0.00188 2.06261 A5 2.11480 -0.00002 0.00000 -0.01014 -0.01031 2.10449 A6 2.06093 -0.00002 0.00000 0.00186 0.00184 2.06277 A7 2.08199 -0.00014 0.00000 -0.00505 -0.00527 2.07672 A8 2.08282 -0.00004 0.00000 -0.00531 -0.00544 2.07737 A9 1.99677 -0.00025 0.00000 -0.00552 -0.00567 1.99110 A10 1.99682 -0.00025 0.00000 -0.00555 -0.00571 1.99111 A11 2.08196 -0.00014 0.00000 -0.00504 -0.00526 2.07670 A12 2.08279 -0.00003 0.00000 -0.00531 -0.00545 2.07734 A13 2.06092 -0.00002 0.00000 0.00187 0.00185 2.06277 A14 2.11480 -0.00002 0.00000 -0.01014 -0.01031 2.10448 A15 2.06075 0.00000 0.00000 0.00190 0.00187 2.06262 A16 2.08275 -0.00004 0.00000 -0.00536 -0.00549 2.07726 A17 2.08180 -0.00013 0.00000 -0.00501 -0.00523 2.07657 A18 1.99682 -0.00025 0.00000 -0.00554 -0.00570 1.99112 D1 2.89601 -0.00060 0.00000 -0.01888 -0.01882 2.87719 D2 -0.57540 -0.00072 0.00000 -0.04022 -0.04010 -0.61550 D3 0.29288 0.00034 0.00000 0.01522 0.01516 0.30803 D4 3.10465 0.00022 0.00000 -0.00613 -0.00613 3.09852 D5 0.57541 0.00070 0.00000 0.03988 0.03977 0.61518 D6 -3.10420 -0.00024 0.00000 0.00590 0.00590 -3.09830 D7 -2.89604 0.00058 0.00000 0.01855 0.01849 -2.87755 D8 -0.29246 -0.00035 0.00000 -0.01544 -0.01538 -0.30784 D9 -2.89621 0.00058 0.00000 0.01873 0.01867 -2.87754 D10 0.57524 0.00070 0.00000 0.04007 0.03995 0.61519 D11 -0.29264 -0.00035 0.00000 -0.01533 -0.01526 -0.30791 D12 -3.10438 -0.00024 0.00000 0.00601 0.00601 -3.09836 D13 3.10446 0.00022 0.00000 -0.00601 -0.00601 3.09845 D14 -0.57557 -0.00072 0.00000 -0.04004 -0.03992 -0.61550 D15 0.29269 0.00034 0.00000 0.01533 0.01527 0.30797 D16 2.89584 -0.00060 0.00000 -0.01870 -0.01864 2.87720 Item Value Threshold Converged? Maximum Force 0.001414 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.041764 0.001800 NO RMS Displacement 0.018341 0.001200 NO Predicted change in Energy=-1.068659D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.994253 -1.206889 -0.233954 2 1 0 -0.852566 -1.278219 -1.296875 3 1 0 -1.303157 -2.126466 0.230286 4 6 0 -1.420499 -0.003557 0.307761 5 1 0 -1.794544 -0.004669 1.316390 6 6 0 -1.000602 1.201821 -0.233731 7 1 0 -0.858945 1.274089 -1.296594 8 1 0 -1.314029 2.119797 0.230608 9 6 0 0.994159 1.206796 0.233888 10 1 0 0.852131 1.278151 1.296761 11 1 0 1.302750 2.126496 -0.230332 12 6 0 1.420499 0.003752 -0.307760 13 1 0 1.794545 0.004778 -1.316389 14 6 0 1.000693 -1.201913 0.233797 15 1 0 1.314429 -2.119764 -0.230563 16 1 0 0.859375 -1.274154 1.296707 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074693 0.000000 3 H 1.075435 1.804100 0.000000 4 C 1.386777 2.126539 2.127560 0.000000 5 H 2.118812 3.055880 2.433742 1.075753 0.000000 6 C 2.408718 2.702367 3.374069 1.386529 2.118688 7 H 2.702363 2.552316 3.753992 2.126423 3.055855 8 H 3.374154 3.754020 4.246276 2.127421 2.433757 9 C 3.162046 3.453828 4.048247 2.702033 3.227433 10 H 3.453643 4.020941 4.168218 2.790294 2.941241 11 H 4.048172 4.168331 5.009052 3.498965 4.065396 12 C 2.702245 2.790811 3.499375 2.906921 3.602005 13 H 3.227568 2.941710 4.065730 3.602005 4.451199 14 C 2.049055 2.404860 2.482446 2.702536 3.227809 15 H 2.482613 2.557555 2.657853 3.499709 4.066006 16 H 2.404867 3.107640 2.557387 2.791103 2.941983 6 7 8 9 10 6 C 0.000000 7 H 1.074693 0.000000 8 H 1.075420 1.804070 0.000000 9 C 2.048844 2.404349 2.482199 0.000000 10 H 2.404340 3.106973 2.556814 1.074692 0.000000 11 H 2.482028 2.556645 2.657074 1.075442 1.804096 12 C 2.702328 2.790593 3.499304 1.386529 2.126411 13 H 3.227678 2.941521 4.065678 2.118684 3.055843 14 C 3.162546 3.454118 4.048667 2.408717 2.702347 15 H 4.048741 4.168719 5.009526 3.374062 3.753967 16 H 3.454302 4.021364 4.168830 2.702381 2.552315 11 12 13 14 15 11 H 0.000000 12 C 2.127416 0.000000 13 H 2.433735 1.075753 0.000000 14 C 3.374160 1.386776 2.118815 0.000000 15 H 4.246276 2.127565 2.433764 1.075413 0.000000 16 H 3.754044 2.126551 3.055892 1.074694 1.804075 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.990028 1.205904 0.255930 2 1 0 -0.824906 1.277386 1.315453 3 1 0 -1.310052 2.125167 -0.201345 4 6 0 -1.426969 0.002142 -0.276226 5 1 0 -1.823261 0.002872 -1.276323 6 6 0 -0.993983 -1.202811 0.255820 7 1 0 -0.828750 -1.274927 1.315284 8 1 0 -1.316703 -2.121104 -0.201475 9 6 0 0.989936 -1.205806 -0.255862 10 1 0 0.824475 -1.277313 -1.315330 11 1 0 1.309648 -2.125193 0.201399 12 6 0 1.426970 -0.002333 0.276225 13 1 0 1.823263 -0.002976 1.276323 14 6 0 0.994074 1.202908 -0.255888 15 1 0 1.317104 2.121076 0.201421 16 1 0 0.829178 1.274997 -1.315406 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6053520 3.9509933 2.4426818 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 231.0589428640 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) = -231.619103050 A.U. after 12 cycles Convg = 0.5712D-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 0.001986958 -0.001439347 -0.001610211 2 1 -0.000287972 -0.000121584 0.000499546 3 1 0.000287958 -0.000461811 -0.000146839 4 6 0.002722678 -0.000139160 0.001361002 5 1 -0.000100136 0.000004918 0.000115635 6 6 0.001963938 0.001548614 -0.001711884 7 1 -0.000310674 0.000112396 0.000498882 8 1 0.000281573 0.000469651 -0.000137016 9 6 -0.001946418 0.001586233 0.001703092 10 1 0.000310638 0.000117273 -0.000498908 11 1 -0.000279870 0.000455384 0.000150537 12 6 -0.002722377 -0.000140489 -0.001361444 13 1 0.000100176 0.000003836 -0.000115635 14 6 -0.002005208 -0.001402898 0.001619304 15 1 -0.000289418 -0.000476053 0.000133504 16 1 0.000288152 -0.000116962 -0.000499566 ------------------------------------------------------------------- Cartesian Forces: Max 0.002722678 RMS 0.001088906 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002392349 RMS 0.000836517 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04105 0.00391 0.01612 0.01723 0.01741 Eigenvalues --- 0.01989 0.02068 0.02110 0.02204 0.02460 Eigenvalues --- 0.02489 0.02543 0.02748 0.02810 0.02993 Eigenvalues --- 0.03288 0.09743 0.12872 0.13522 0.14166 Eigenvalues --- 0.14685 0.14841 0.15236 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18858 0.32363 0.32609 Eigenvalues --- 0.33103 0.33329 0.33631 0.34709 0.35721 Eigenvalues --- 0.36469 0.36482 0.36662 0.43869 0.44258 Eigenvalues --- 0.45400 0.459111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R5 R19 R25 R21 R6 1 0.37769 -0.37713 -0.21959 -0.21919 0.21913 R10 D4 D13 D12 D6 1 0.21873 -0.16052 -0.16029 -0.15976 -0.15953 RFO step: Lambda0=3.491076976D-10 Lambda=-1.09689733D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.727 Iteration 1 RMS(Cart)= 0.02463965 RMS(Int)= 0.00019292 Iteration 2 RMS(Cart)= 0.00012439 RMS(Int)= 0.00003089 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003089 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03087 -0.00081 0.00000 -0.00343 -0.00342 2.02746 R2 2.03228 0.00066 0.00000 0.00165 0.00165 2.03393 R3 2.62063 0.00226 0.00000 0.00670 0.00672 2.62735 R4 5.10650 -0.00120 0.00000 -0.08778 -0.08779 5.01872 R5 3.87215 -0.00099 0.00000 -0.08785 -0.08776 3.78439 R6 4.69146 -0.00071 0.00000 -0.09144 -0.09144 4.60002 R7 4.54454 0.00036 0.00000 -0.02448 -0.02447 4.52006 R8 5.27387 0.00035 0.00000 -0.03822 -0.03827 5.23560 R9 4.54453 0.00035 0.00000 -0.02458 -0.02456 4.51996 R10 4.69114 -0.00070 0.00000 -0.09077 -0.09078 4.60036 R11 2.03288 0.00014 0.00000 0.00021 0.00021 2.03309 R12 2.62016 0.00238 0.00000 0.00693 0.00696 2.62712 R13 5.10610 -0.00117 0.00000 -0.08781 -0.08781 5.01829 R14 5.27289 0.00036 0.00000 -0.03805 -0.03810 5.23479 R15 5.10705 -0.00123 0.00000 -0.08871 -0.08871 5.01834 R16 5.27442 0.00033 0.00000 -0.03902 -0.03906 5.23536 R17 2.03088 -0.00083 0.00000 -0.00345 -0.00344 2.02743 R18 2.03225 0.00068 0.00000 0.00169 0.00170 2.03394 R19 3.87175 -0.00098 0.00000 -0.08796 -0.08788 3.78388 R20 4.54354 0.00039 0.00000 -0.02425 -0.02424 4.51930 R21 4.69035 -0.00070 0.00000 -0.09048 -0.09049 4.59986 R22 5.10666 -0.00120 0.00000 -0.08874 -0.08875 5.01791 R23 4.54356 0.00040 0.00000 -0.02416 -0.02416 4.51940 R24 5.27346 0.00034 0.00000 -0.03886 -0.03891 5.23455 R25 4.69068 -0.00071 0.00000 -0.09115 -0.09116 4.59952 R26 2.03087 -0.00083 0.00000 -0.00344 -0.00344 2.02744 R27 2.03229 0.00065 0.00000 0.00164 0.00164 2.03393 R28 2.62016 0.00239 0.00000 0.00695 0.00697 2.62713 R29 2.03288 0.00014 0.00000 0.00021 0.00021 2.03309 R30 2.62063 0.00225 0.00000 0.00668 0.00670 2.62733 R31 2.03224 0.00068 0.00000 0.00170 0.00171 2.03394 R32 2.03088 -0.00081 0.00000 -0.00343 -0.00342 2.02745 A1 1.99113 -0.00027 0.00000 -0.00548 -0.00554 1.98559 A2 2.07655 0.00000 0.00000 -0.00147 -0.00149 2.07506 A3 2.07722 0.00036 0.00000 -0.00132 -0.00138 2.07584 A4 2.06261 -0.00047 0.00000 -0.00016 -0.00019 2.06243 A5 2.10449 0.00125 0.00000 -0.00211 -0.00209 2.10239 A6 2.06277 -0.00049 0.00000 -0.00024 -0.00027 2.06250 A7 2.07672 0.00000 0.00000 -0.00163 -0.00166 2.07506 A8 2.07737 0.00035 0.00000 -0.00145 -0.00150 2.07587 A9 1.99110 -0.00026 0.00000 -0.00549 -0.00555 1.98555 A10 1.99111 -0.00026 0.00000 -0.00549 -0.00555 1.98556 A11 2.07670 0.00000 0.00000 -0.00160 -0.00163 2.07507 A12 2.07734 0.00036 0.00000 -0.00140 -0.00145 2.07588 A13 2.06277 -0.00049 0.00000 -0.00024 -0.00027 2.06250 A14 2.10448 0.00125 0.00000 -0.00211 -0.00209 2.10239 A15 2.06262 -0.00047 0.00000 -0.00016 -0.00019 2.06243 A16 2.07726 0.00035 0.00000 -0.00137 -0.00142 2.07583 A17 2.07657 0.00000 0.00000 -0.00149 -0.00152 2.07504 A18 1.99112 -0.00027 0.00000 -0.00548 -0.00554 1.98558 D1 2.87719 -0.00002 0.00000 -0.00692 -0.00693 2.87026 D2 -0.61550 0.00078 0.00000 -0.01496 -0.01499 -0.63049 D3 0.30803 -0.00011 0.00000 0.01041 0.01041 0.31845 D4 3.09852 0.00070 0.00000 0.00238 0.00236 3.10088 D5 0.61518 -0.00080 0.00000 0.01517 0.01520 0.63038 D6 -3.09830 -0.00070 0.00000 -0.00275 -0.00273 -3.10103 D7 -2.87755 0.00001 0.00000 0.00716 0.00716 -2.87039 D8 -0.30784 0.00010 0.00000 -0.01076 -0.01077 -0.31861 D9 -2.87754 0.00000 0.00000 0.00706 0.00706 -2.87048 D10 0.61519 -0.00080 0.00000 0.01507 0.01510 0.63029 D11 -0.30791 0.00010 0.00000 -0.01072 -0.01072 -0.31863 D12 -3.09836 -0.00070 0.00000 -0.00271 -0.00269 -3.10105 D13 3.09845 0.00069 0.00000 0.00243 0.00241 3.10086 D14 -0.61550 0.00078 0.00000 -0.01505 -0.01508 -0.63058 D15 0.30797 -0.00011 0.00000 0.01045 0.01046 0.31842 D16 2.87720 -0.00003 0.00000 -0.00703 -0.00703 2.87017 Item Value Threshold Converged? Maximum Force 0.002392 0.000450 NO RMS Force 0.000837 0.000300 NO Maximum Displacement 0.077100 0.001800 NO RMS Displacement 0.024694 0.001200 NO Predicted change in Energy=-5.569115D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.968557 -1.209387 -0.241952 2 1 0 -0.847580 -1.282249 -1.305501 3 1 0 -1.276862 -2.129533 0.223582 4 6 0 -1.393113 -0.003631 0.304799 5 1 0 -1.753748 -0.004616 1.318420 6 6 0 -0.974608 1.204166 -0.241790 7 1 0 -0.853895 1.277705 -1.305310 8 1 0 -1.287590 2.122746 0.223732 9 6 0 0.968407 1.209343 0.241987 10 1 0 0.847236 1.282076 1.305513 11 1 0 1.276680 2.129593 -0.223365 12 6 0 1.393111 0.003788 -0.304799 13 1 0 1.753745 0.004817 -1.318420 14 6 0 0.974755 -1.204209 0.241755 15 1 0 1.287768 -2.122685 -0.223950 16 1 0 0.854238 -1.277876 1.305298 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072884 0.000000 3 H 1.076310 1.800074 0.000000 4 C 1.390335 2.127331 2.130626 0.000000 5 H 2.121970 3.055887 2.437490 1.075865 0.000000 6 C 2.413561 2.707375 3.379568 1.390209 2.121903 7 H 2.707305 2.559962 3.758414 2.127212 3.055821 8 H 3.379608 3.758478 4.252292 2.130537 2.437481 9 C 3.136285 3.449719 4.023638 2.655566 3.168995 10 H 3.449513 4.033059 4.161904 2.770133 2.901872 11 H 4.023707 4.162231 4.986029 3.457947 4.014404 12 C 2.655790 2.770559 3.458179 2.852142 3.540852 13 H 3.169227 2.902344 4.014698 3.540851 4.388111 14 C 2.002613 2.391861 2.434406 2.655590 3.169062 15 H 2.434223 2.536888 2.603394 3.457903 4.014466 16 H 2.391915 3.116485 2.537128 2.770431 2.902232 6 7 8 9 10 6 C 0.000000 7 H 1.072872 0.000000 8 H 1.076317 1.800044 0.000000 9 C 2.002342 2.391566 2.433960 0.000000 10 H 2.391512 3.116129 2.536623 1.072874 0.000000 11 H 2.434142 2.536862 2.602964 1.076310 1.800048 12 C 2.655366 2.770004 3.457671 1.390220 2.127229 13 H 3.168829 2.901758 4.014172 2.121912 3.055843 14 C 3.135937 3.449242 4.023327 2.413561 2.707297 15 H 4.023258 4.161576 4.985637 3.379571 3.758421 16 H 3.449448 4.032864 4.161903 2.707383 2.559962 11 12 13 14 15 11 H 0.000000 12 C 2.130547 0.000000 13 H 2.437500 1.075865 0.000000 14 C 3.379605 1.390324 2.121961 0.000000 15 H 4.252292 2.130616 2.437471 1.076317 0.000000 16 H 3.758472 2.127313 3.055865 1.072882 1.800070 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.970989 1.204223 0.257504 2 1 0 -0.833239 1.277881 1.318955 3 1 0 -1.291700 2.122639 -0.203039 4 6 0 -1.397854 -0.003866 -0.282253 5 1 0 -1.774816 -0.004955 -1.289916 6 6 0 -0.964106 -1.209328 0.257568 7 1 0 -0.825837 -1.282070 1.319003 8 1 0 -1.279641 -2.129636 -0.202789 9 6 0 0.970839 -1.204163 -0.257536 10 1 0 0.832895 -1.277693 -1.318961 11 1 0 1.291517 -2.122682 0.202824 12 6 0 1.397854 0.003727 0.282253 13 1 0 1.774816 0.004772 1.289916 14 6 0 0.964255 1.209389 -0.257535 15 1 0 1.279825 2.129594 0.203003 16 1 0 0.826180 1.282260 -1.318997 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800519 4.1005278 2.4973425 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 232.3794417564 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) = -231.619105480 A.U. after 11 cycles Convg = 0.5611D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001479533 0.000638703 0.003329686 2 1 0.000778823 0.000023350 -0.001031298 3 1 -0.000613946 0.000206841 -0.000245169 4 6 -0.003094659 -0.000108283 -0.000871731 5 1 -0.000083301 0.000000664 -0.000097370 6 6 -0.001479771 -0.000510909 0.003275997 7 1 0.000768173 -0.000016595 -0.001042972 8 1 -0.000624277 -0.000214215 -0.000249459 9 6 0.001469002 -0.000544503 -0.003275519 10 1 -0.000762792 -0.000021557 0.001041646 11 1 0.000615132 -0.000206670 0.000243374 12 6 0.003095202 -0.000087929 0.000871768 13 1 0.000083294 0.000003066 0.000097381 14 6 0.001489807 0.000605365 -0.003330097 15 1 0.000623084 0.000214351 0.000251201 16 1 -0.000784237 0.000018322 0.001032561 ------------------------------------------------------------------- Cartesian Forces: Max 0.003330097 RMS 0.001315834 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001792833 RMS 0.000823549 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04098 0.00257 0.01610 0.01728 0.01744 Eigenvalues --- 0.02012 0.02067 0.02112 0.02205 0.02468 Eigenvalues --- 0.02518 0.02566 0.02782 0.02850 0.03140 Eigenvalues --- 0.03956 0.09833 0.12999 0.13492 0.14130 Eigenvalues --- 0.14721 0.14854 0.15292 0.15322 0.15480 Eigenvalues --- 0.15618 0.15893 0.18968 0.32305 0.32423 Eigenvalues --- 0.32735 0.32919 0.33551 0.34649 0.35643 Eigenvalues --- 0.36474 0.36482 0.36710 0.43880 0.44651 Eigenvalues --- 0.45301 0.458801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R19 R5 R25 R21 R6 1 0.37745 -0.37717 0.22097 0.22053 -0.21970 R10 D4 D13 D12 D6 1 -0.21927 0.15964 0.15942 0.15884 0.15862 RFO step: Lambda0=7.812473390D-09 Lambda=-4.99555069D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01487315 RMS(Int)= 0.00010006 Iteration 2 RMS(Cart)= 0.00008094 RMS(Int)= 0.00003807 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003807 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02746 0.00179 0.00000 0.00366 0.00368 2.03114 R2 2.03393 -0.00067 0.00000 -0.00103 -0.00102 2.03291 R3 2.62735 -0.00137 0.00000 -0.00108 -0.00104 2.62631 R4 5.01872 0.00157 0.00000 0.03123 0.03119 5.04991 R5 3.78439 0.00042 0.00000 0.00644 0.00662 3.79101 R6 4.60002 0.00098 0.00000 0.02501 0.02499 4.62500 R7 4.52006 -0.00104 0.00000 -0.03340 -0.03344 4.48663 R8 5.23560 -0.00035 0.00000 -0.00428 -0.00428 5.23132 R9 4.51996 -0.00104 0.00000 -0.03323 -0.03326 4.48670 R10 4.60036 0.00096 0.00000 0.02460 0.02458 4.62494 R11 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R12 2.62712 -0.00126 0.00000 -0.00095 -0.00092 2.62620 R13 5.01829 0.00159 0.00000 0.03133 0.03129 5.04958 R14 5.23479 -0.00033 0.00000 -0.00411 -0.00411 5.23068 R15 5.01834 0.00159 0.00000 0.03166 0.03162 5.04996 R16 5.23536 -0.00034 0.00000 -0.00407 -0.00408 5.23128 R17 2.02743 0.00179 0.00000 0.00367 0.00369 2.03113 R18 2.03394 -0.00068 0.00000 -0.00105 -0.00103 2.03291 R19 3.78388 0.00041 0.00000 0.00682 0.00700 3.79088 R20 4.51930 -0.00101 0.00000 -0.03259 -0.03262 4.48668 R21 4.59986 0.00095 0.00000 0.02474 0.02471 4.62457 R22 5.01791 0.00161 0.00000 0.03176 0.03172 5.04963 R23 4.51940 -0.00102 0.00000 -0.03276 -0.03279 4.48661 R24 5.23455 -0.00032 0.00000 -0.00390 -0.00390 5.23065 R25 4.59952 0.00097 0.00000 0.02515 0.02512 4.62464 R26 2.02744 0.00178 0.00000 0.00367 0.00368 2.03112 R27 2.03393 -0.00066 0.00000 -0.00103 -0.00101 2.03292 R28 2.62713 -0.00127 0.00000 -0.00098 -0.00095 2.62619 R29 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R30 2.62733 -0.00135 0.00000 -0.00105 -0.00102 2.62631 R31 2.03394 -0.00068 0.00000 -0.00105 -0.00104 2.03290 R32 2.02745 0.00179 0.00000 0.00367 0.00369 2.03114 A1 1.98559 0.00000 0.00000 -0.00042 -0.00042 1.98517 A2 2.07506 -0.00020 0.00000 -0.00163 -0.00164 2.07341 A3 2.07584 0.00001 0.00000 0.00078 0.00076 2.07661 A4 2.06243 0.00034 0.00000 0.00052 0.00052 2.06295 A5 2.10239 -0.00084 0.00000 -0.00165 -0.00165 2.10074 A6 2.06250 0.00033 0.00000 0.00053 0.00053 2.06303 A7 2.07506 -0.00020 0.00000 -0.00159 -0.00160 2.07346 A8 2.07587 0.00001 0.00000 0.00081 0.00080 2.07667 A9 1.98555 0.00000 0.00000 -0.00038 -0.00038 1.98517 A10 1.98556 0.00000 0.00000 -0.00040 -0.00040 1.98516 A11 2.07507 -0.00020 0.00000 -0.00160 -0.00161 2.07346 A12 2.07588 0.00001 0.00000 0.00079 0.00078 2.07666 A13 2.06250 0.00033 0.00000 0.00053 0.00053 2.06303 A14 2.10239 -0.00084 0.00000 -0.00165 -0.00165 2.10074 A15 2.06243 0.00034 0.00000 0.00053 0.00053 2.06295 A16 2.07583 0.00002 0.00000 0.00080 0.00078 2.07662 A17 2.07504 -0.00020 0.00000 -0.00162 -0.00164 2.07341 A18 1.98558 0.00000 0.00000 -0.00040 -0.00040 1.98518 D1 2.87026 -0.00020 0.00000 -0.00299 -0.00301 2.86725 D2 -0.63049 -0.00066 0.00000 -0.00471 -0.00474 -0.63523 D3 0.31845 0.00014 0.00000 -0.00053 -0.00051 0.31794 D4 3.10088 -0.00032 0.00000 -0.00225 -0.00224 3.09864 D5 0.63038 0.00065 0.00000 0.00459 0.00463 0.63500 D6 -3.10103 0.00031 0.00000 0.00236 0.00235 -3.09868 D7 -2.87039 0.00019 0.00000 0.00287 0.00289 -2.86749 D8 -0.31861 -0.00015 0.00000 0.00063 0.00061 -0.31799 D9 -2.87048 0.00019 0.00000 0.00302 0.00304 -2.86744 D10 0.63029 0.00065 0.00000 0.00474 0.00477 0.63506 D11 -0.31863 -0.00015 0.00000 0.00068 0.00066 -0.31797 D12 -3.10105 0.00031 0.00000 0.00240 0.00239 -3.09866 D13 3.10086 -0.00032 0.00000 -0.00221 -0.00219 3.09867 D14 -0.63058 -0.00066 0.00000 -0.00456 -0.00460 -0.63517 D15 0.31842 0.00014 0.00000 -0.00048 -0.00046 0.31796 D16 2.87017 -0.00020 0.00000 -0.00284 -0.00286 2.86731 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.054760 0.001800 NO RMS Displacement 0.014863 0.001200 NO Predicted change in Energy=-2.524036D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.973167 -1.208296 -0.230140 2 1 0 -0.839370 -1.280188 -1.294187 3 1 0 -1.286168 -2.128831 0.230216 4 6 0 -1.407101 -0.003614 0.310172 5 1 0 -1.782725 -0.004603 1.318286 6 6 0 -0.979388 1.203212 -0.230165 7 1 0 -0.845747 1.275733 -1.294181 8 1 0 -1.297117 2.122180 0.230084 9 6 0 0.973079 1.208250 0.230353 10 1 0 0.839109 1.279921 1.294385 11 1 0 1.285984 2.128939 -0.229772 12 6 0 1.407098 0.003767 -0.310173 13 1 0 1.782722 0.004906 -1.318287 14 6 0 0.979473 -1.203257 0.229950 15 1 0 1.297298 -2.122072 -0.230528 16 1 0 0.846007 -1.275999 1.293983 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074833 0.000000 3 H 1.075771 1.801008 0.000000 4 C 1.389782 2.127422 2.130156 0.000000 5 H 2.121764 3.056477 2.437788 1.075821 0.000000 6 C 2.411516 2.705369 3.377658 1.389723 2.121761 7 H 2.705332 2.555929 3.756170 2.127392 3.056497 8 H 3.377694 3.756200 4.251026 2.130143 2.437869 9 C 3.136817 3.435334 4.029927 2.672123 3.201417 10 H 3.435075 4.009008 4.155580 2.767958 2.919690 11 H 4.030000 4.155990 4.995614 3.477359 4.045425 12 C 2.672296 2.768293 3.477597 2.881770 3.581469 13 H 3.201695 2.920174 4.045836 3.581469 4.434414 14 C 2.006119 2.374259 2.447411 2.672324 3.201716 15 H 2.447447 2.530907 2.624238 3.477641 4.045867 16 H 2.374221 3.088549 2.530829 2.768274 2.920150 6 7 8 9 10 6 C 0.000000 7 H 1.074825 0.000000 8 H 1.075771 1.800997 0.000000 9 C 2.006048 2.374213 2.447255 0.000000 10 H 2.374251 3.088597 2.530929 1.074824 0.000000 11 H 2.447219 2.530850 2.623723 1.075775 1.800995 12 C 2.672150 2.767938 3.477403 1.389720 2.127389 13 H 3.201438 2.919663 4.045456 2.121756 3.056488 14 C 3.136867 3.435083 4.030062 2.411516 2.705345 15 H 4.029989 4.155608 4.995681 3.377658 3.756175 16 H 3.435343 4.008985 4.156018 2.705355 2.555929 11 12 13 14 15 11 H 0.000000 12 C 2.130138 0.000000 13 H 2.437853 1.075821 0.000000 14 C 3.377695 1.389785 2.121769 0.000000 15 H 4.251026 2.130162 2.437805 1.075766 0.000000 16 H 3.756196 2.127425 3.056486 1.074835 1.801010 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969325 1.205997 -0.256895 2 1 0 0.806397 1.278281 -1.316846 3 1 0 1.297100 2.125752 0.194654 4 6 0 1.415126 0.000247 0.271236 5 1 0 1.818420 0.000272 1.268605 6 6 0 0.969794 -1.205519 -0.257099 7 1 0 0.806678 -1.277648 -1.317024 8 1 0 1.297907 -2.125273 0.194205 9 6 0 -0.969232 -1.205936 0.257106 10 1 0 -0.806131 -1.277999 1.317037 11 1 0 -1.296906 -2.125844 -0.194215 12 6 0 -1.415125 -0.000385 -0.271236 13 1 0 -1.818419 -0.000559 -1.268605 14 6 0 -0.969886 1.205580 0.256888 15 1 0 -1.298102 2.125181 -0.194644 16 1 0 -0.806945 1.277930 1.316833 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991450 4.0565954 2.4790558 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 232.0576700286 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) = -231.619248722 A.U. after 12 cycles Convg = 0.5167D-08 -V/T = 2.0016 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000551131 -0.000108548 -0.002019088 2 1 -0.000771170 -0.000037878 0.000287001 3 1 -0.000091784 -0.000182601 0.000105093 4 6 0.000725657 -0.000039173 0.000417656 5 1 0.000042795 0.000005310 0.000059468 6 6 -0.000554309 0.000139885 -0.002015131 7 1 -0.000774302 0.000032582 0.000282258 8 1 -0.000098615 0.000179738 0.000106298 9 6 0.000557789 0.000153350 0.002013752 10 1 0.000770512 0.000036245 -0.000281609 11 1 0.000098973 0.000177915 -0.000104036 12 6 -0.000725339 -0.000047236 -0.000417577 13 1 -0.000042834 0.000004032 -0.000059465 14 6 0.000547411 -0.000094961 0.002020448 15 1 0.000091421 -0.000184475 -0.000107401 16 1 0.000774926 -0.000034185 -0.000287667 ------------------------------------------------------------------- Cartesian Forces: Max 0.002020448 RMS 0.000675562 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000927825 RMS 0.000378261 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04093 0.00796 0.01610 0.01726 0.01742 Eigenvalues --- 0.02020 0.02069 0.02112 0.02209 0.02470 Eigenvalues --- 0.02542 0.02569 0.02787 0.02853 0.03154 Eigenvalues --- 0.05365 0.09606 0.13050 0.13461 0.14103 Eigenvalues --- 0.14627 0.14785 0.15216 0.15316 0.15449 Eigenvalues --- 0.15609 0.15848 0.18943 0.32243 0.32478 Eigenvalues --- 0.32946 0.33177 0.33558 0.34648 0.35681 Eigenvalues --- 0.36482 0.36484 0.37594 0.43841 0.45300 Eigenvalues --- 0.45362 0.458571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R19 R5 R25 R21 R6 1 0.37809 -0.37777 0.22065 0.22023 -0.21927 R10 D4 D13 D12 D6 1 -0.21886 0.15987 0.15964 0.15900 0.15877 RFO step: Lambda0=1.625782842D-14 Lambda=-1.59407635D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753817 RMS(Int)= 0.00002464 Iteration 2 RMS(Cart)= 0.00002448 RMS(Int)= 0.00000886 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000886 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03114 -0.00093 0.00000 -0.00149 -0.00149 2.02965 R2 2.03291 0.00028 0.00000 0.00033 0.00033 2.03324 R3 2.62631 0.00042 0.00000 -0.00079 -0.00079 2.62552 R4 5.04991 -0.00046 0.00000 0.01042 0.01041 5.06031 R5 3.79101 0.00021 0.00000 0.03067 0.03068 3.82170 R6 4.62500 -0.00009 0.00000 0.02315 0.02315 4.64816 R7 4.48663 0.00087 0.00000 0.03632 0.03631 4.52293 R8 5.23132 0.00028 0.00000 0.01752 0.01753 5.24885 R9 4.48670 0.00086 0.00000 0.03622 0.03620 4.52290 R10 4.62494 -0.00008 0.00000 0.02327 0.02327 4.64820 R11 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R12 2.62620 0.00044 0.00000 -0.00079 -0.00079 2.62540 R13 5.04958 -0.00045 0.00000 0.01049 0.01048 5.06006 R14 5.23068 0.00029 0.00000 0.01766 0.01768 5.24836 R15 5.04996 -0.00046 0.00000 0.01032 0.01031 5.06027 R16 5.23128 0.00028 0.00000 0.01754 0.01756 5.24884 R17 2.03113 -0.00092 0.00000 -0.00148 -0.00148 2.02965 R18 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R19 3.79088 0.00021 0.00000 0.03055 0.03056 3.82144 R20 4.48668 0.00086 0.00000 0.03592 0.03591 4.52259 R21 4.62457 -0.00008 0.00000 0.02330 0.02330 4.64787 R22 5.04963 -0.00045 0.00000 0.01039 0.01038 5.06001 R23 4.48661 0.00086 0.00000 0.03602 0.03601 4.52262 R24 5.23065 0.00029 0.00000 0.01769 0.01771 5.24835 R25 4.62464 -0.00008 0.00000 0.02318 0.02318 4.64783 R26 2.03112 -0.00092 0.00000 -0.00148 -0.00148 2.02964 R27 2.03292 0.00027 0.00000 0.00032 0.00032 2.03324 R28 2.62619 0.00045 0.00000 -0.00078 -0.00078 2.62541 R29 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R30 2.62631 0.00041 0.00000 -0.00080 -0.00080 2.62551 R31 2.03290 0.00028 0.00000 0.00035 0.00034 2.03325 R32 2.03114 -0.00093 0.00000 -0.00149 -0.00149 2.02966 A1 1.98517 0.00005 0.00000 0.00152 0.00152 1.98669 A2 2.07341 0.00007 0.00000 0.00144 0.00142 2.07483 A3 2.07661 -0.00006 0.00000 0.00032 0.00032 2.07693 A4 2.06295 -0.00004 0.00000 -0.00026 -0.00027 2.06268 A5 2.10074 0.00016 0.00000 0.00343 0.00340 2.10413 A6 2.06303 -0.00005 0.00000 -0.00028 -0.00029 2.06274 A7 2.07346 0.00006 0.00000 0.00141 0.00140 2.07486 A8 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07696 A9 1.98517 0.00005 0.00000 0.00150 0.00150 1.98667 A10 1.98516 0.00005 0.00000 0.00152 0.00151 1.98667 A11 2.07346 0.00006 0.00000 0.00141 0.00140 2.07485 A12 2.07666 -0.00006 0.00000 0.00030 0.00030 2.07696 A13 2.06303 -0.00005 0.00000 -0.00028 -0.00029 2.06274 A14 2.10074 0.00016 0.00000 0.00343 0.00340 2.10413 A15 2.06295 -0.00004 0.00000 -0.00027 -0.00027 2.06268 A16 2.07662 -0.00006 0.00000 0.00030 0.00030 2.07692 A17 2.07341 0.00007 0.00000 0.00144 0.00143 2.07484 A18 1.98518 0.00005 0.00000 0.00151 0.00150 1.98669 D1 2.86725 0.00009 0.00000 0.00320 0.00320 2.87045 D2 -0.63523 0.00033 0.00000 0.01197 0.01198 -0.62325 D3 0.31794 -0.00004 0.00000 -0.00323 -0.00323 0.31470 D4 3.09864 0.00020 0.00000 0.00554 0.00555 3.10419 D5 0.63500 -0.00033 0.00000 -0.01185 -0.01186 0.62314 D6 -3.09868 -0.00020 0.00000 -0.00556 -0.00556 -3.10424 D7 -2.86749 -0.00009 0.00000 -0.00307 -0.00307 -2.87057 D8 -0.31799 0.00004 0.00000 0.00322 0.00323 -0.31477 D9 -2.86744 -0.00009 0.00000 -0.00315 -0.00315 -2.87059 D10 0.63506 -0.00033 0.00000 -0.01193 -0.01194 0.62312 D11 -0.31797 0.00004 0.00000 0.00319 0.00320 -0.31477 D12 -3.09866 -0.00020 0.00000 -0.00559 -0.00559 -3.10425 D13 3.09867 0.00020 0.00000 0.00551 0.00552 3.10418 D14 -0.63517 0.00032 0.00000 0.01189 0.01190 -0.62327 D15 0.31796 -0.00004 0.00000 -0.00326 -0.00327 0.31470 D16 2.86731 0.00008 0.00000 0.00312 0.00312 2.87043 Item Value Threshold Converged? Maximum Force 0.000928 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.017362 0.001800 NO RMS Displacement 0.007540 0.001200 NO Predicted change in Energy=-8.065084D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.980199 -1.209132 -0.235711 2 1 0 -0.848469 -1.280634 -1.299248 3 1 0 -1.292604 -2.129177 0.226437 4 6 0 -1.406076 -0.003649 0.308138 5 1 0 -1.776984 -0.004674 1.318049 6 6 0 -0.986398 1.203992 -0.235586 7 1 0 -0.854935 1.276255 -1.299100 8 1 0 -1.303537 2.122406 0.226587 9 6 0 0.980113 1.209107 0.235770 10 1 0 0.848254 1.280512 1.299292 11 1 0 1.292465 2.129231 -0.226254 12 6 0 1.406074 0.003747 -0.308139 13 1 0 1.776982 0.004809 -1.318050 14 6 0 0.986481 -1.204018 0.235527 15 1 0 1.303673 -2.122351 -0.226771 16 1 0 0.855146 -1.276376 1.299056 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074047 0.000000 3 H 1.075946 1.801388 0.000000 4 C 1.389364 2.127277 2.130122 0.000000 5 H 2.121263 3.056217 2.437161 1.075869 0.000000 6 C 2.413133 2.706247 3.378942 1.389303 2.121245 7 H 2.706222 2.556897 3.757098 2.127235 3.056211 8 H 3.378967 3.757119 4.251597 2.130088 2.437193 9 C 3.148491 3.449464 4.038498 2.677669 3.200964 10 H 3.449320 4.023773 4.166566 2.777312 2.923000 11 H 4.038535 4.166785 5.002155 3.480931 4.044742 12 C 2.677802 2.777571 3.481092 2.878896 3.574412 13 H 3.201118 2.923305 4.044959 3.574412 4.424905 14 C 2.022356 2.393417 2.459722 2.677777 3.201097 15 H 2.459699 2.547628 2.635545 3.481058 4.044932 16 H 2.393433 3.107009 2.547668 2.777567 2.923302 6 7 8 9 10 6 C 0.000000 7 H 1.074043 0.000000 8 H 1.075948 1.801371 0.000000 9 C 2.022218 2.393268 2.459523 0.000000 10 H 2.393252 3.106850 2.547486 1.074042 0.000000 11 H 2.459547 2.547527 2.635211 1.075946 1.801372 12 C 2.677644 2.777309 3.480897 1.389306 2.127234 13 H 3.200944 2.922999 4.044715 2.121247 3.056212 14 C 3.148446 3.449296 4.038485 2.413133 2.706213 15 H 4.038448 4.166534 5.002104 3.378942 3.757094 16 H 3.449440 4.023769 4.166752 2.706255 2.556897 11 12 13 14 15 11 H 0.000000 12 C 2.130093 0.000000 13 H 2.437200 1.075869 0.000000 14 C 3.378966 1.389362 2.121262 0.000000 15 H 4.251597 2.130118 2.437155 1.075949 0.000000 16 H 3.757123 2.127278 3.056216 1.074048 1.801387 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978309 1.206403 0.256647 2 1 0 -0.824006 1.278362 1.317114 3 1 0 -1.303133 2.125529 -0.198717 4 6 0 -1.412364 -0.000315 -0.277918 5 1 0 -1.804842 -0.000415 -1.279645 6 6 0 -0.977736 -1.206730 0.256709 7 1 0 -0.823296 -1.278536 1.317161 8 1 0 -1.302132 -2.126068 -0.198538 9 6 0 0.978223 -1.206365 -0.256704 10 1 0 0.823792 -1.278228 -1.317154 11 1 0 1.302992 -2.125571 0.198536 12 6 0 1.412364 0.000230 0.277919 13 1 0 1.804842 0.000292 1.279645 14 6 0 0.977822 1.206767 -0.256652 15 1 0 1.302274 2.126026 0.198718 16 1 0 0.823510 1.278669 -1.317122 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886640 4.0301802 2.4696964 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 231.7021522083 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) = -231.619321002 A.U. after 12 cycles Convg = 0.6173D-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 0.000082960 0.000280953 0.000157120 2 1 0.000036405 -0.000010076 -0.000128465 3 1 0.000074719 -0.000028672 0.000040517 4 6 -0.000125483 -0.000050820 -0.000070156 5 1 0.000041476 0.000002825 0.000002817 6 6 0.000087330 -0.000225335 0.000136128 7 1 0.000029477 0.000009307 -0.000132981 8 1 0.000070011 0.000026949 0.000040339 9 6 -0.000088733 -0.000234077 -0.000136281 10 1 -0.000028239 0.000009652 0.000133687 11 1 -0.000070903 0.000028082 -0.000041769 12 6 0.000125746 -0.000046584 0.000070213 13 1 -0.000041502 0.000002729 -0.000002816 14 6 -0.000081802 0.000272420 -0.000157008 15 1 -0.000073834 -0.000027579 -0.000039129 16 1 -0.000037628 -0.000009773 0.000127783 ------------------------------------------------------------------- Cartesian Forces: Max 0.000280953 RMS 0.000104846 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000195641 RMS 0.000074648 Search for a saddle point. Step number 7 out of a maximum of 76 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 --- -0.04100 0.00901 0.01611 0.01726 0.01743 Eigenvalues --- 0.02042 0.02068 0.02112 0.02206 0.02462 Eigenvalues --- 0.02549 0.02560 0.02773 0.02839 0.03169 Eigenvalues --- 0.05367 0.09750 0.13068 0.13500 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15319 0.15479 Eigenvalues --- 0.15622 0.15875 0.19020 0.32288 0.32495 Eigenvalues --- 0.32920 0.33141 0.33623 0.34664 0.35679 Eigenvalues --- 0.36482 0.36484 0.37595 0.43868 0.45361 Eigenvalues --- 0.45428 0.459041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R5 R19 R25 R6 R21 1 0.37784 -0.37710 -0.22005 0.21993 -0.21962 R10 D4 D13 D12 D6 1 0.21952 -0.15992 -0.15969 -0.15935 -0.15912 RFO step: Lambda0=1.739377389D-09 Lambda=-3.25777900D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00116372 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R2 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R3 2.62552 -0.00020 0.00000 -0.00025 -0.00025 2.62527 R4 5.06031 0.00001 0.00000 -0.00148 -0.00148 5.05883 R5 3.82170 0.00000 0.00000 -0.00305 -0.00305 3.81864 R6 4.64816 -0.00006 0.00000 -0.00481 -0.00481 4.64335 R7 4.52293 0.00001 0.00000 -0.00177 -0.00177 4.52116 R8 5.24885 -0.00006 0.00000 -0.00086 -0.00086 5.24799 R9 4.52290 0.00001 0.00000 -0.00172 -0.00173 4.52118 R10 4.64820 -0.00006 0.00000 -0.00491 -0.00491 4.64329 R11 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R12 2.62540 -0.00015 0.00000 -0.00019 -0.00019 2.62521 R13 5.06006 0.00002 0.00000 -0.00134 -0.00134 5.05872 R14 5.24836 -0.00005 0.00000 -0.00066 -0.00066 5.24770 R15 5.06027 0.00001 0.00000 -0.00137 -0.00137 5.05889 R16 5.24884 -0.00006 0.00000 -0.00081 -0.00081 5.24803 R17 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R18 2.03325 0.00006 0.00000 0.00013 0.00013 2.03338 R19 3.82144 0.00000 0.00000 -0.00289 -0.00289 3.81855 R20 4.52259 0.00002 0.00000 -0.00159 -0.00159 4.52100 R21 4.64787 -0.00006 0.00000 -0.00471 -0.00471 4.64316 R22 5.06001 0.00002 0.00000 -0.00123 -0.00123 5.05878 R23 4.52262 0.00002 0.00000 -0.00163 -0.00163 4.52099 R24 5.24835 -0.00005 0.00000 -0.00062 -0.00061 5.24774 R25 4.64783 -0.00006 0.00000 -0.00461 -0.00461 4.64322 R26 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R27 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R28 2.62541 -0.00015 0.00000 -0.00020 -0.00020 2.62521 R29 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R30 2.62551 -0.00019 0.00000 -0.00024 -0.00024 2.62527 R31 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R32 2.02966 0.00014 0.00000 0.00040 0.00040 2.03005 A1 1.98669 -0.00002 0.00000 -0.00004 -0.00004 1.98665 A2 2.07483 0.00003 0.00000 0.00001 0.00001 2.07484 A3 2.07693 0.00000 0.00000 0.00010 0.00010 2.07703 A4 2.06268 0.00007 0.00000 0.00017 0.00017 2.06286 A5 2.10413 -0.00016 0.00000 -0.00115 -0.00116 2.10298 A6 2.06274 0.00006 0.00000 0.00015 0.00015 2.06289 A7 2.07486 0.00002 0.00000 -0.00001 -0.00001 2.07485 A8 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A9 1.98667 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A10 1.98667 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A11 2.07485 0.00002 0.00000 0.00000 0.00000 2.07485 A12 2.07696 0.00000 0.00000 0.00009 0.00009 2.07706 A13 2.06274 0.00006 0.00000 0.00015 0.00015 2.06289 A14 2.10413 -0.00016 0.00000 -0.00115 -0.00116 2.10298 A15 2.06268 0.00007 0.00000 0.00017 0.00017 2.06286 A16 2.07692 0.00000 0.00000 0.00011 0.00011 2.07703 A17 2.07484 0.00002 0.00000 0.00000 0.00000 2.07484 A18 1.98669 -0.00002 0.00000 -0.00003 -0.00003 1.98665 D1 2.87045 0.00003 0.00000 0.00079 0.00079 2.87124 D2 -0.62325 -0.00007 0.00000 -0.00181 -0.00181 -0.62506 D3 0.31470 0.00001 0.00000 0.00068 0.00068 0.31538 D4 3.10419 -0.00009 0.00000 -0.00192 -0.00192 3.10226 D5 0.62314 0.00006 0.00000 0.00180 0.00180 0.62495 D6 -3.10424 0.00008 0.00000 0.00195 0.00195 -3.10230 D7 -2.87057 -0.00003 0.00000 -0.00079 -0.00079 -2.87136 D8 -0.31477 -0.00002 0.00000 -0.00065 -0.00065 -0.31542 D9 -2.87059 -0.00003 0.00000 -0.00076 -0.00076 -2.87135 D10 0.62312 0.00007 0.00000 0.00184 0.00184 0.62496 D11 -0.31477 -0.00002 0.00000 -0.00064 -0.00064 -0.31542 D12 -3.10425 0.00008 0.00000 0.00196 0.00196 -3.10229 D13 3.10418 -0.00009 0.00000 -0.00191 -0.00191 3.10227 D14 -0.62327 -0.00007 0.00000 -0.00177 -0.00177 -0.62505 D15 0.31470 0.00001 0.00000 0.00069 0.00069 0.31539 D16 2.87043 0.00003 0.00000 0.00083 0.00083 2.87126 Item Value Threshold Converged? Maximum Force 0.000196 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.004018 0.001800 NO RMS Displacement 0.001164 0.001200 YES Predicted change in Energy=-1.627634D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979341 -1.208601 -0.235766 2 1 0 -0.847817 -1.280064 -1.299545 3 1 0 -1.290478 -2.129068 0.226568 4 6 0 -1.406346 -0.003658 0.308059 5 1 0 -1.776288 -0.004695 1.318309 6 6 0 -0.985619 1.203523 -0.235615 7 1 0 -0.854362 1.275775 -1.299371 8 1 0 -1.301543 2.122326 0.226783 9 6 0 0.979306 1.208592 0.235797 10 1 0 0.847687 1.279996 1.299566 11 1 0 1.290416 2.129105 -0.226465 12 6 0 1.406344 0.003713 -0.308059 13 1 0 1.776286 0.004766 -1.318310 14 6 0 0.985651 -1.203532 0.235583 15 1 0 1.301601 -2.122289 -0.226887 16 1 0 0.854489 -1.275842 1.299349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.076020 1.801604 0.000000 4 C 1.389232 2.127335 2.130126 0.000000 5 H 2.121241 3.056433 2.437391 1.075855 0.000000 6 C 2.412132 2.705391 3.378271 1.389201 2.121232 7 H 2.705365 2.555847 3.756547 2.127314 3.056436 8 H 3.378289 3.756567 4.251408 2.130116 2.437422 9 C 3.146664 3.448052 4.036333 2.676959 3.199561 10 H 3.447955 4.022937 4.164708 2.776962 2.921647 11 H 4.036356 4.164850 4.999830 3.479500 4.042784 12 C 2.677018 2.777116 3.479574 2.879389 3.574114 13 H 3.199631 2.921824 4.042887 3.574114 4.424096 14 C 2.020740 2.392505 2.457125 2.677050 3.199658 15 H 2.457153 2.545571 2.631452 3.479617 4.042924 16 H 2.392496 3.106785 2.545533 2.777136 2.921842 6 7 8 9 10 6 C 0.000000 7 H 1.074257 0.000000 8 H 1.076019 1.801601 0.000000 9 C 2.020689 2.392404 2.457084 0.000000 10 H 2.392413 3.106681 2.545500 1.074256 0.000000 11 H 2.457055 2.545462 2.631298 1.076020 1.801601 12 C 2.676991 2.776983 3.479544 1.389199 2.127312 13 H 3.199588 2.921666 4.042820 2.121231 3.056433 14 C 3.146720 3.447999 4.036416 2.412132 2.705366 15 H 4.036393 4.164761 4.999892 3.378271 3.756546 16 H 3.448096 4.022968 4.164903 2.705390 2.555847 11 12 13 14 15 11 H 0.000000 12 C 2.130115 0.000000 13 H 2.437418 1.075855 0.000000 14 C 3.378289 1.389233 2.121243 0.000000 15 H 4.251408 2.130127 2.437395 1.076019 0.000000 16 H 3.756569 2.127338 3.056437 1.074259 1.801604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976866 1.206323 0.256787 2 1 0 -0.822625 1.278166 1.317484 3 1 0 -1.300048 2.126027 -0.198754 4 6 0 -1.412660 0.000345 -0.277693 5 1 0 -1.804279 0.000446 -1.279740 6 6 0 -0.977489 -1.205809 0.256812 7 1 0 -0.823179 -1.277681 1.317496 8 1 0 -1.301144 -2.125381 -0.198657 9 6 0 0.976832 -1.206304 -0.256817 10 1 0 0.822496 -1.278088 -1.317503 11 1 0 1.299986 -2.126054 0.198652 12 6 0 1.412660 -0.000390 0.277693 13 1 0 1.804279 -0.000508 1.279740 14 6 0 0.977523 1.205828 -0.256781 15 1 0 1.301206 2.125355 0.198759 16 1 0 0.823308 1.277759 -1.317477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911922 4.0329253 2.4715640 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 231.7570418471 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) = -231.619322390 A.U. after 8 cycles Convg = 0.6575D-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 0.000017235 -0.000070956 0.000030002 2 1 -0.000002732 -0.000000084 0.000018335 3 1 -0.000007637 0.000011409 -0.000031677 4 6 0.000054492 -0.000021508 0.000001976 5 1 -0.000004090 0.000001659 -0.000007777 6 6 0.000017112 0.000085874 0.000016708 7 1 -0.000009058 0.000000107 0.000016624 8 1 -0.000007354 -0.000011784 -0.000029896 9 6 -0.000015088 0.000091940 -0.000017110 10 1 0.000008210 0.000000408 -0.000016449 11 1 0.000008863 -0.000012540 0.000031055 12 6 -0.000054421 -0.000021666 -0.000002010 13 1 0.000004088 0.000001317 0.000007775 14 6 -0.000019362 -0.000065007 -0.000029590 15 1 0.000006164 0.000010657 0.000030540 16 1 0.000003577 0.000000176 -0.000018506 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091940 RMS 0.000029445 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063192 RMS 0.000022963 Search for a saddle point. Step number 8 out of a maximum of 76 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 --- -0.04099 0.00525 0.01611 0.01725 0.01743 Eigenvalues --- 0.02067 0.02098 0.02114 0.02206 0.02464 Eigenvalues --- 0.02558 0.02584 0.02773 0.02839 0.03427 Eigenvalues --- 0.05365 0.09743 0.13089 0.13496 0.14137 Eigenvalues --- 0.14685 0.14836 0.15267 0.15320 0.15474 Eigenvalues --- 0.15619 0.15874 0.19263 0.32296 0.32498 Eigenvalues --- 0.32923 0.33136 0.33769 0.34665 0.35678 Eigenvalues --- 0.36482 0.36485 0.37593 0.43876 0.45356 Eigenvalues --- 0.45679 0.458931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R5 R19 R25 R21 R6 1 0.37773 -0.37730 -0.22063 -0.22027 0.21929 R10 D4 D13 D12 D6 1 0.21882 -0.16037 -0.16014 -0.15884 -0.15862 RFO step: Lambda0=5.532553582D-11 Lambda=-2.73122518D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026537 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000007 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R2 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R3 2.62527 0.00004 0.00000 0.00015 0.00015 2.62542 R4 5.05883 -0.00002 0.00000 -0.00103 -0.00103 5.05780 R5 3.81864 -0.00002 0.00000 -0.00149 -0.00149 3.81715 R6 4.64335 0.00000 0.00000 -0.00066 -0.00066 4.64269 R7 4.52116 -0.00001 0.00000 -0.00109 -0.00109 4.52007 R8 5.24799 0.00001 0.00000 -0.00076 -0.00076 5.24723 R9 4.52118 -0.00001 0.00000 -0.00113 -0.00113 4.52005 R10 4.64329 0.00001 0.00000 -0.00054 -0.00054 4.64276 R11 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R12 2.62521 0.00006 0.00000 0.00019 0.00019 2.62539 R13 5.05872 -0.00001 0.00000 -0.00098 -0.00098 5.05774 R14 5.24770 0.00001 0.00000 -0.00059 -0.00059 5.24711 R15 5.05889 -0.00002 0.00000 -0.00117 -0.00117 5.05772 R16 5.24803 0.00001 0.00000 -0.00084 -0.00084 5.24718 R17 2.03005 -0.00002 0.00000 -0.00007 -0.00007 2.02998 R18 2.03338 -0.00002 0.00000 -0.00009 -0.00009 2.03329 R19 3.81855 -0.00002 0.00000 -0.00145 -0.00145 3.81710 R20 4.52100 -0.00001 0.00000 -0.00100 -0.00100 4.52001 R21 4.64316 0.00001 0.00000 -0.00047 -0.00047 4.64269 R22 5.05878 -0.00001 0.00000 -0.00112 -0.00112 5.05766 R23 4.52099 -0.00001 0.00000 -0.00096 -0.00096 4.52003 R24 5.24774 0.00001 0.00000 -0.00068 -0.00068 5.24706 R25 4.64322 0.00000 0.00000 -0.00060 -0.00060 4.64262 R26 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R27 2.03338 -0.00003 0.00000 -0.00010 -0.00010 2.03328 R28 2.62521 0.00006 0.00000 0.00019 0.00019 2.62540 R29 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R30 2.62527 0.00004 0.00000 0.00015 0.00015 2.62542 R31 2.03338 -0.00002 0.00000 -0.00009 -0.00009 2.03329 R32 2.03005 -0.00001 0.00000 -0.00007 -0.00007 2.02999 A1 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A2 2.07484 -0.00002 0.00000 -0.00019 -0.00019 2.07465 A3 2.07703 0.00002 0.00000 0.00002 0.00002 2.07705 A4 2.06286 -0.00002 0.00000 -0.00007 -0.00007 2.06279 A5 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A6 2.06289 -0.00003 0.00000 -0.00009 -0.00009 2.06280 A7 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A8 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07705 A9 1.98665 -0.00001 0.00000 -0.00022 -0.00022 1.98644 A10 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A11 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A12 2.07706 0.00002 0.00000 0.00000 0.00000 2.07706 A13 2.06289 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A14 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A15 2.06286 -0.00002 0.00000 -0.00007 -0.00007 2.06279 A16 2.07703 0.00002 0.00000 0.00001 0.00001 2.07704 A17 2.07484 -0.00002 0.00000 -0.00019 -0.00019 2.07465 A18 1.98665 -0.00001 0.00000 -0.00022 -0.00022 1.98644 D1 2.87124 -0.00001 0.00000 -0.00043 -0.00043 2.87081 D2 -0.62506 0.00002 0.00000 -0.00029 -0.00029 -0.62535 D3 0.31538 0.00000 0.00000 0.00033 0.00033 0.31571 D4 3.10226 0.00003 0.00000 0.00047 0.00047 3.10273 D5 0.62495 -0.00002 0.00000 0.00040 0.00040 0.62534 D6 -3.10230 -0.00003 0.00000 -0.00045 -0.00045 -3.10275 D7 -2.87136 0.00001 0.00000 0.00054 0.00054 -2.87082 D8 -0.31542 0.00000 0.00000 -0.00031 -0.00031 -0.31573 D9 -2.87135 0.00001 0.00000 0.00051 0.00051 -2.87084 D10 0.62496 -0.00002 0.00000 0.00036 0.00036 0.62532 D11 -0.31542 0.00000 0.00000 -0.00032 -0.00032 -0.31573 D12 -3.10229 -0.00003 0.00000 -0.00046 -0.00046 -3.10276 D13 3.10227 0.00003 0.00000 0.00046 0.00046 3.10273 D14 -0.62505 0.00001 0.00000 -0.00033 -0.00033 -0.62537 D15 0.31539 0.00000 0.00000 0.00032 0.00032 0.31570 D16 2.87126 -0.00001 0.00000 -0.00047 -0.00047 2.87079 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000736 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.365190D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,12) 2.677 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3925 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7771 -DE/DX = 0.0 ! ! R9 R(2,14) 2.3925 -DE/DX = 0.0 ! ! R10 R(3,14) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3892 -DE/DX = 0.0001 ! ! R13 R(4,9) 2.677 -DE/DX = 0.0 ! ! R14 R(4,10) 2.777 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6771 -DE/DX = 0.0 ! ! R16 R(4,16) 2.7771 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,9) 2.0207 -DE/DX = 0.0 ! ! R20 R(6,10) 2.3924 -DE/DX = 0.0 ! ! R21 R(6,11) 2.4571 -DE/DX = 0.0 ! ! R22 R(6,12) 2.677 -DE/DX = 0.0 ! ! R23 R(7,9) 2.3924 -DE/DX = 0.0 ! ! R24 R(7,12) 2.777 -DE/DX = 0.0 ! ! R25 R(8,9) 2.4571 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R27 R(9,11) 1.076 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3892 -DE/DX = 0.0001 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8269 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8795 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0049 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1929 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.4917 -DE/DX = 0.0001 ! ! A6 A(5,4,6) 118.1947 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8803 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0067 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8268 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8267 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8801 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0066 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.1947 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.4917 -DE/DX = 0.0001 ! ! A15 A(13,12,14) 118.1929 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.005 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8796 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8269 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5101 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8134 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0701 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7466 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 35.8068 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.7485 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.517 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.0723 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -164.5162 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) 35.8077 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) -18.0721 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -177.7483 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 177.7468 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -35.8126 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 18.0703 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 164.5109 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.979341 -1.208601 -0.235766 2 1 0 -0.847817 -1.280064 -1.299545 3 1 0 -1.290478 -2.129068 0.226568 4 6 0 -1.406346 -0.003658 0.308059 5 1 0 -1.776288 -0.004695 1.318309 6 6 0 -0.985619 1.203523 -0.235615 7 1 0 -0.854362 1.275775 -1.299371 8 1 0 -1.301543 2.122326 0.226783 9 6 0 0.979306 1.208592 0.235797 10 1 0 0.847687 1.279996 1.299566 11 1 0 1.290416 2.129105 -0.226465 12 6 0 1.406344 0.003713 -0.308059 13 1 0 1.776286 0.004766 -1.318310 14 6 0 0.985651 -1.203532 0.235583 15 1 0 1.301601 -2.122289 -0.226887 16 1 0 0.854489 -1.275842 1.299349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.076020 1.801604 0.000000 4 C 1.389232 2.127335 2.130126 0.000000 5 H 2.121241 3.056433 2.437391 1.075855 0.000000 6 C 2.412132 2.705391 3.378271 1.389201 2.121232 7 H 2.705365 2.555847 3.756547 2.127314 3.056436 8 H 3.378289 3.756567 4.251408 2.130116 2.437422 9 C 3.146664 3.448052 4.036333 2.676959 3.199561 10 H 3.447955 4.022937 4.164708 2.776962 2.921647 11 H 4.036356 4.164850 4.999830 3.479500 4.042784 12 C 2.677018 2.777116 3.479574 2.879389 3.574114 13 H 3.199631 2.921824 4.042887 3.574114 4.424096 14 C 2.020740 2.392505 2.457125 2.677050 3.199658 15 H 2.457153 2.545571 2.631452 3.479617 4.042924 16 H 2.392496 3.106785 2.545533 2.777136 2.921842 6 7 8 9 10 6 C 0.000000 7 H 1.074257 0.000000 8 H 1.076019 1.801601 0.000000 9 C 2.020689 2.392404 2.457084 0.000000 10 H 2.392413 3.106681 2.545500 1.074256 0.000000 11 H 2.457055 2.545462 2.631298 1.076020 1.801601 12 C 2.676991 2.776983 3.479544 1.389199 2.127312 13 H 3.199588 2.921666 4.042820 2.121231 3.056433 14 C 3.146720 3.447999 4.036416 2.412132 2.705366 15 H 4.036393 4.164761 4.999892 3.378271 3.756546 16 H 3.448096 4.022968 4.164903 2.705390 2.555847 11 12 13 14 15 11 H 0.000000 12 C 2.130115 0.000000 13 H 2.437418 1.075855 0.000000 14 C 3.378289 1.389233 2.121243 0.000000 15 H 4.251408 2.130127 2.437395 1.076019 0.000000 16 H 3.756569 2.127338 3.056437 1.074259 1.801604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976866 1.206323 0.256787 2 1 0 -0.822625 1.278166 1.317484 3 1 0 -1.300048 2.126027 -0.198754 4 6 0 -1.412660 0.000345 -0.277693 5 1 0 -1.804279 0.000446 -1.279740 6 6 0 -0.977489 -1.205809 0.256812 7 1 0 -0.823179 -1.277681 1.317496 8 1 0 -1.301144 -2.125381 -0.198657 9 6 0 0.976832 -1.206304 -0.256817 10 1 0 0.822496 -1.278088 -1.317503 11 1 0 1.299986 -2.126054 0.198652 12 6 0 1.412660 -0.000390 0.277693 13 1 0 1.804279 -0.000508 1.279740 14 6 0 0.977523 1.205828 -0.256781 15 1 0 1.301206 2.125355 0.198759 16 1 0 0.823308 1.277759 -1.317477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911922 4.0329253 2.4715640 ********************************************************************** 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 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373069 0.397084 0.387643 0.438441 -0.042371 -0.112913 2 H 0.397084 0.474367 -0.024066 -0.049728 0.002274 0.000555 3 H 0.387643 -0.024066 0.471786 -0.044495 -0.002378 0.003388 4 C 0.438441 -0.049728 -0.044495 5.303675 0.407697 0.438440 5 H -0.042371 0.002274 -0.002378 0.407697 0.468710 -0.042372 6 C -0.112913 0.000555 0.003388 0.438440 -0.042372 5.373120 7 H 0.000555 0.001855 -0.000042 -0.049728 0.002274 0.397087 8 H 0.003388 -0.000042 -0.000062 -0.044493 -0.002378 0.387645 9 C -0.018475 0.000461 0.000187 -0.055772 0.000216 0.093325 10 H 0.000461 -0.000005 -0.000011 -0.006382 0.000398 -0.020988 11 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010561 12 C -0.055760 -0.006379 0.001082 -0.052594 0.000010 -0.055766 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000216 14 C 0.093354 -0.020982 -0.010559 -0.055755 0.000217 -0.018472 15 H -0.010558 -0.000562 -0.000292 0.001082 -0.000016 0.000187 16 H -0.020983 0.000958 -0.000563 -0.006379 0.000397 0.000461 7 8 9 10 11 12 1 C 0.000555 0.003388 -0.018475 0.000461 0.000187 -0.055760 2 H 0.001855 -0.000042 0.000461 -0.000005 -0.000011 -0.006379 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001082 4 C -0.049728 -0.044493 -0.055772 -0.006382 0.001082 -0.052594 5 H 0.002274 -0.002378 0.000216 0.000398 -0.000016 0.000010 6 C 0.397087 0.387645 0.093325 -0.020988 -0.010561 -0.055766 7 H 0.474363 -0.024064 -0.020989 0.000958 -0.000563 -0.006381 8 H -0.024064 0.471777 -0.010560 -0.000563 -0.000292 0.001082 9 C -0.020989 -0.010560 5.373126 0.397088 0.387645 0.438442 10 H 0.000958 -0.000563 0.397088 0.474364 -0.024064 -0.049729 11 H -0.000563 -0.000292 0.387645 -0.024064 0.471779 -0.044494 12 C -0.006381 0.001082 0.438442 -0.049729 -0.044494 5.303675 13 H 0.000398 -0.000016 -0.042372 0.002274 -0.002378 0.407697 14 C 0.000461 0.000187 -0.112913 0.000555 0.003388 0.438438 15 H -0.000011 0.000000 0.003388 -0.000042 -0.000062 -0.044494 16 H -0.000005 -0.000011 0.000555 0.001855 -0.000042 -0.049728 13 14 15 16 1 C 0.000217 0.093354 -0.010558 -0.020983 2 H 0.000397 -0.020982 -0.000562 0.000958 3 H -0.000016 -0.010559 -0.000292 -0.000563 4 C 0.000010 -0.055755 0.001082 -0.006379 5 H 0.000004 0.000217 -0.000016 0.000397 6 C 0.000216 -0.018472 0.000187 0.000461 7 H 0.000398 0.000461 -0.000011 -0.000005 8 H -0.000016 0.000187 0.000000 -0.000011 9 C -0.042372 -0.112913 0.003388 0.000555 10 H 0.002274 0.000555 -0.000042 0.001855 11 H -0.002378 0.003388 -0.000062 -0.000042 12 C 0.407697 0.438438 -0.044494 -0.049728 13 H 0.468710 -0.042371 -0.002378 0.002273 14 C -0.042371 5.373063 0.387643 0.397084 15 H -0.002378 0.387643 0.471785 -0.024066 16 H 0.002273 0.397084 -0.024066 0.474367 Mulliken atomic charges: 1 1 C -0.433339 2 H 0.223824 3 H 0.218396 4 C -0.225100 5 H 0.207336 6 C -0.433351 7 H 0.223832 8 H 0.218402 9 C -0.433353 10 H 0.223831 11 H 0.218402 12 C -0.225100 13 H 0.207336 14 C -0.433338 15 H 0.218396 16 H 0.223825 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008881 4 C -0.017764 6 C 0.008883 9 C 0.008880 12 C -0.017764 14 C 0.008884 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0025 XZ= 2.0259 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4123 YY= 3.3216 ZZ= 2.0907 XY= 0.0025 XZ= 2.0259 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7220 YYYY= -308.1911 ZZZZ= -86.4995 XXXY= 0.0170 XXXZ= 13.2388 YYYX= 0.0057 YYYZ= -0.0034 ZZZX= 2.6559 ZZZY= -0.0008 XXYY= -111.4997 XXZZ= -73.4722 YYZZ= -68.8176 XXYZ= -0.0013 YYXZ= 4.0287 ZZXY= 0.0005 N-N= 2.317570418471D+02 E-N=-1.001854872199D+03 KE= 2.312267117267D+02 1|1|UNPC-CH-LAPTOP-03|FTS|RHF|3-21G|C6H10|RW507|15-Feb-2010|0||# opt=( ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Title Card R equired||0,1|C,-0.9793411496,-1.208600949,-0.2357662659|H,-0.847817019 3,-1.2800638056,-1.2995449062|H,-1.2904782537,-2.129068371,0.226567754 2|C,-1.406346009,-0.0036578924,0.3080585821|H,-1.7762875348,-0.0046946 411,1.3183094175|C,-0.9856188052,1.2035231741,-0.2356145994|H,-0.85436 21274,1.2757751764,-1.2993714395|H,-1.3015425172,2.1223255431,0.226783 2197|C,0.9793060543,1.2085920635,0.2357974581|H,0.8476869739,1.2799957 582,1.2995663917|H,1.2904163069,2.1291050067,-0.2264648529|C,1.4063443 658,0.0037128969,-0.3080588586|H,1.7762857655,0.0047664951,-1.31830971 62|C,0.9856506424,-1.2035317545,0.2355827848|H,1.3016005559,-2.1222885 724,-0.2268868097|H,0.8544892213,-1.2758423681,1.2993493204||Version=I A32W-G09RevA.02|State=1-A|HF=-231.6193224|RMSD=6.575e-009|RMSF=2.945e- 005|Dipole=-0.0000004,0.0000304,0.|Quadrupole=-4.0861903,2.4694935,1.6 166968,-0.0171344,-1.3846765,-0.0035952|PG=C01 [X(C6H10)]||@ THERE ARE PEOPLE SO ADDICTED TO EXAGERATING THEY CAN'T TELL THE TRUTH WITHOUT LYING. -- FORTUNE COOKIE Job cpu time: 0 days 0 hours 1 minutes 33.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 12:12:28 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=4,11=1,18=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=4,11=1,18=20,30=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: D:\Yr3PhysicalComputational\chair_ts_guess_opt_modred_ts.chk Charge = 0 Multiplicity = 1 C,0,-0.9793411496,-1.208600949,-0.2357662659 H,0,-0.8478170193,-1.2800638056,-1.2995449062 H,0,-1.2904782537,-2.129068371,0.2265677542 C,0,-1.406346009,-0.0036578924,0.3080585821 H,0,-1.7762875348,-0.0046946411,1.3183094175 C,0,-0.9856188052,1.2035231741,-0.2356145994 H,0,-0.8543621274,1.2757751764,-1.2993714395 H,0,-1.3015425172,2.1223255431,0.2267832197 C,0,0.9793060543,1.2085920635,0.2357974581 H,0,0.8476869739,1.2799957582,1.2995663917 H,0,1.2904163069,2.1291050067,-0.2264648529 C,0,1.4063443658,0.0037128969,-0.3080588586 H,0,1.7762857655,0.0047664951,-1.3183097162 C,0,0.9856506424,-1.2035317545,0.2355827848 H,0,1.3016005559,-2.1222885724,-0.2268868097 H,0,0.8544892213,-1.2758423681,1.2993493204 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.076 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,12) 2.677 calculate D2E/DX2 analytically ! ! R5 R(1,14) 2.0207 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4572 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.3925 calculate D2E/DX2 analytically ! ! R8 R(2,12) 2.7771 calculate D2E/DX2 analytically ! ! R9 R(2,14) 2.3925 calculate D2E/DX2 analytically ! ! R10 R(3,14) 2.4571 calculate D2E/DX2 analytically ! ! R11 R(4,5) 1.0759 calculate D2E/DX2 analytically ! ! R12 R(4,6) 1.3892 calculate D2E/DX2 analytically ! ! R13 R(4,9) 2.677 calculate D2E/DX2 analytically ! ! R14 R(4,10) 2.777 calculate D2E/DX2 analytically ! ! R15 R(4,14) 2.6771 calculate D2E/DX2 analytically ! ! R16 R(4,16) 2.7771 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.0743 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.076 calculate D2E/DX2 analytically ! ! R19 R(6,9) 2.0207 calculate D2E/DX2 analytically ! ! R20 R(6,10) 2.3924 calculate D2E/DX2 analytically ! ! R21 R(6,11) 2.4571 calculate D2E/DX2 analytically ! ! R22 R(6,12) 2.677 calculate D2E/DX2 analytically ! ! R23 R(7,9) 2.3924 calculate D2E/DX2 analytically ! ! R24 R(7,12) 2.777 calculate D2E/DX2 analytically ! ! R25 R(8,9) 2.4571 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0743 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.076 calculate D2E/DX2 analytically ! ! R28 R(9,12) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(12,13) 1.0759 calculate D2E/DX2 analytically ! ! R30 R(12,14) 1.3892 calculate D2E/DX2 analytically ! ! R31 R(14,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.8269 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8795 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.0049 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1929 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.4917 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1947 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.8803 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 119.0067 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8268 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.8267 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.8801 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 119.0066 calculate D2E/DX2 analytically ! ! A13 A(9,12,13) 118.1947 calculate D2E/DX2 analytically ! ! A14 A(9,12,14) 120.4917 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1929 calculate D2E/DX2 analytically ! ! A16 A(12,14,15) 119.005 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 118.8796 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8269 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) 164.5101 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) -35.8134 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) 18.0701 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) 177.7466 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) 35.8068 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) -177.7485 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) -164.517 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) -18.0723 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) -164.5162 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) 35.8077 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) -18.0721 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) -177.7483 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 177.7468 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) -35.8126 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) 18.0703 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) 164.5109 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 -0.979341 -1.208601 -0.235766 2 1 0 -0.847817 -1.280064 -1.299545 3 1 0 -1.290478 -2.129068 0.226568 4 6 0 -1.406346 -0.003658 0.308059 5 1 0 -1.776288 -0.004695 1.318309 6 6 0 -0.985619 1.203523 -0.235615 7 1 0 -0.854362 1.275775 -1.299371 8 1 0 -1.301543 2.122326 0.226783 9 6 0 0.979306 1.208592 0.235797 10 1 0 0.847687 1.279996 1.299566 11 1 0 1.290416 2.129105 -0.226465 12 6 0 1.406344 0.003713 -0.308059 13 1 0 1.776286 0.004766 -1.318310 14 6 0 0.985651 -1.203532 0.235583 15 1 0 1.301601 -2.122289 -0.226887 16 1 0 0.854489 -1.275842 1.299349 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074258 0.000000 3 H 1.076020 1.801604 0.000000 4 C 1.389232 2.127335 2.130126 0.000000 5 H 2.121241 3.056433 2.437391 1.075855 0.000000 6 C 2.412132 2.705391 3.378271 1.389201 2.121232 7 H 2.705365 2.555847 3.756547 2.127314 3.056436 8 H 3.378289 3.756567 4.251408 2.130116 2.437422 9 C 3.146664 3.448052 4.036333 2.676959 3.199561 10 H 3.447955 4.022937 4.164708 2.776962 2.921647 11 H 4.036356 4.164850 4.999830 3.479500 4.042784 12 C 2.677018 2.777116 3.479574 2.879389 3.574114 13 H 3.199631 2.921824 4.042887 3.574114 4.424096 14 C 2.020740 2.392505 2.457125 2.677050 3.199658 15 H 2.457153 2.545571 2.631452 3.479617 4.042924 16 H 2.392496 3.106785 2.545533 2.777136 2.921842 6 7 8 9 10 6 C 0.000000 7 H 1.074257 0.000000 8 H 1.076019 1.801601 0.000000 9 C 2.020689 2.392404 2.457084 0.000000 10 H 2.392413 3.106681 2.545500 1.074256 0.000000 11 H 2.457055 2.545462 2.631298 1.076020 1.801601 12 C 2.676991 2.776983 3.479544 1.389199 2.127312 13 H 3.199588 2.921666 4.042820 2.121231 3.056433 14 C 3.146720 3.447999 4.036416 2.412132 2.705366 15 H 4.036393 4.164761 4.999892 3.378271 3.756546 16 H 3.448096 4.022968 4.164903 2.705390 2.555847 11 12 13 14 15 11 H 0.000000 12 C 2.130115 0.000000 13 H 2.437418 1.075855 0.000000 14 C 3.378289 1.389233 2.121243 0.000000 15 H 4.251408 2.130127 2.437395 1.076019 0.000000 16 H 3.756569 2.127338 3.056437 1.074259 1.801604 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.976866 1.206323 0.256787 2 1 0 -0.822625 1.278166 1.317484 3 1 0 -1.300048 2.126027 -0.198754 4 6 0 -1.412660 0.000345 -0.277693 5 1 0 -1.804279 0.000446 -1.279740 6 6 0 -0.977489 -1.205809 0.256812 7 1 0 -0.823179 -1.277681 1.317496 8 1 0 -1.301144 -2.125381 -0.198657 9 6 0 0.976832 -1.206304 -0.256817 10 1 0 0.822496 -1.278088 -1.317503 11 1 0 1.299986 -2.126054 0.198652 12 6 0 1.412660 -0.000390 0.277693 13 1 0 1.804279 -0.000508 1.279740 14 6 0 0.977523 1.205828 -0.256781 15 1 0 1.301206 2.125355 0.198759 16 1 0 0.823308 1.277759 -1.317477 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911922 4.0329253 2.4715640 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 231.7570418471 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: D:\Yr3PhysicalComputational\chair_ ts_guess_opt_modred_ts.chk 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) = -231.619322390 A.U. after 1 cycles Convg = 0.1601D-08 -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= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.16D-05 3.25D-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= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.90D-12 6.81D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.90D-13 1.22D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.71D-14 3.66D-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= 6.98D-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= 2.35D-03 1.81D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.18D-05 1.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 1.60D-07 6.25D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 8.25D-10 6.85D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 4.21D-12 3.91D-07. 30 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 1.37D-14 1.88D-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 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373069 0.397084 0.387643 0.438441 -0.042371 -0.112913 2 H 0.397084 0.474367 -0.024066 -0.049728 0.002274 0.000555 3 H 0.387643 -0.024066 0.471786 -0.044495 -0.002378 0.003388 4 C 0.438441 -0.049728 -0.044495 5.303675 0.407697 0.438440 5 H -0.042371 0.002274 -0.002378 0.407697 0.468710 -0.042372 6 C -0.112913 0.000555 0.003388 0.438440 -0.042372 5.373120 7 H 0.000555 0.001855 -0.000042 -0.049728 0.002274 0.397087 8 H 0.003388 -0.000042 -0.000062 -0.044493 -0.002378 0.387645 9 C -0.018475 0.000461 0.000187 -0.055772 0.000216 0.093325 10 H 0.000461 -0.000005 -0.000011 -0.006382 0.000398 -0.020988 11 H 0.000187 -0.000011 0.000000 0.001082 -0.000016 -0.010561 12 C -0.055760 -0.006379 0.001082 -0.052594 0.000010 -0.055766 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000216 14 C 0.093354 -0.020982 -0.010559 -0.055755 0.000217 -0.018472 15 H -0.010558 -0.000562 -0.000292 0.001082 -0.000016 0.000187 16 H -0.020983 0.000958 -0.000563 -0.006379 0.000397 0.000461 7 8 9 10 11 12 1 C 0.000555 0.003388 -0.018475 0.000461 0.000187 -0.055760 2 H 0.001855 -0.000042 0.000461 -0.000005 -0.000011 -0.006379 3 H -0.000042 -0.000062 0.000187 -0.000011 0.000000 0.001082 4 C -0.049728 -0.044493 -0.055772 -0.006382 0.001082 -0.052594 5 H 0.002274 -0.002378 0.000216 0.000398 -0.000016 0.000010 6 C 0.397087 0.387645 0.093325 -0.020988 -0.010561 -0.055766 7 H 0.474363 -0.024064 -0.020989 0.000958 -0.000563 -0.006381 8 H -0.024064 0.471777 -0.010560 -0.000563 -0.000292 0.001082 9 C -0.020989 -0.010560 5.373126 0.397088 0.387645 0.438442 10 H 0.000958 -0.000563 0.397088 0.474364 -0.024064 -0.049729 11 H -0.000563 -0.000292 0.387645 -0.024064 0.471779 -0.044494 12 C -0.006381 0.001082 0.438442 -0.049729 -0.044494 5.303675 13 H 0.000398 -0.000016 -0.042372 0.002274 -0.002378 0.407697 14 C 0.000461 0.000187 -0.112913 0.000555 0.003388 0.438438 15 H -0.000011 0.000000 0.003388 -0.000042 -0.000062 -0.044494 16 H -0.000005 -0.000011 0.000555 0.001855 -0.000042 -0.049728 13 14 15 16 1 C 0.000217 0.093354 -0.010558 -0.020983 2 H 0.000397 -0.020982 -0.000562 0.000958 3 H -0.000016 -0.010559 -0.000292 -0.000563 4 C 0.000010 -0.055755 0.001082 -0.006379 5 H 0.000004 0.000217 -0.000016 0.000397 6 C 0.000216 -0.018472 0.000187 0.000461 7 H 0.000398 0.000461 -0.000011 -0.000005 8 H -0.000016 0.000187 0.000000 -0.000011 9 C -0.042372 -0.112913 0.003388 0.000555 10 H 0.002274 0.000555 -0.000042 0.001855 11 H -0.002378 0.003388 -0.000062 -0.000042 12 C 0.407697 0.438438 -0.044494 -0.049728 13 H 0.468710 -0.042371 -0.002378 0.002273 14 C -0.042371 5.373063 0.387643 0.397084 15 H -0.002378 0.387643 0.471785 -0.024066 16 H 0.002273 0.397084 -0.024066 0.474367 Mulliken atomic charges: 1 1 C -0.433339 2 H 0.223824 3 H 0.218396 4 C -0.225100 5 H 0.207336 6 C -0.433351 7 H 0.223832 8 H 0.218402 9 C -0.433353 10 H 0.223831 11 H 0.218402 12 C -0.225100 13 H 0.207336 14 C -0.433338 15 H 0.218396 16 H 0.223825 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008881 4 C -0.017764 6 C 0.008883 9 C 0.008880 12 C -0.017764 14 C 0.008884 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084148 2 H -0.009693 3 H 0.017968 4 C -0.212338 5 H 0.027470 6 C 0.084156 7 H -0.009687 8 H 0.017975 9 C 0.084136 10 H -0.009688 11 H 0.017977 12 C -0.212338 13 H 0.027470 14 C 0.084168 15 H 0.017966 16 H -0.009692 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092423 2 H 0.000000 3 H 0.000000 4 C -0.184868 5 H 0.000000 6 C 0.092445 7 H 0.000000 8 H 0.000000 9 C 0.092426 10 H 0.000000 11 H 0.000000 12 C -0.184868 13 H 0.000000 14 C 0.092442 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9017 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0025 XZ= 2.0259 YZ= -0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4123 YY= 3.3216 ZZ= 2.0907 XY= 0.0025 XZ= 2.0259 YZ= -0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7220 YYYY= -308.1911 ZZZZ= -86.4995 XXXY= 0.0170 XXXZ= 13.2388 YYYX= 0.0057 YYYZ= -0.0034 ZZZX= 2.6559 ZZZY= -0.0008 XXYY= -111.4997 XXZZ= -73.4722 YYZZ= -68.8176 XXYZ= -0.0013 YYXZ= 4.0287 ZZXY= 0.0005 N-N= 2.317570418471D+02 E-N=-1.001854873098D+03 KE= 2.312267120226D+02 Exact polarizability: 64.161 0.002 70.941 5.797 -0.002 49.768 Approx polarizability: 63.867 0.002 69.192 7.395 -0.002 45.881 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 --- -817.7575 -4.0572 -2.8263 -0.0008 -0.0005 -0.0002 Low frequencies --- 5.8585 209.5288 395.8800 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0398381 2.5556236 0.4524062 Diagonal vibrational hyperpolarizability: -0.0000342 0.0062382 -0.0000067 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 -- -817.7575 209.5288 395.8800 Red. masses -- 9.8866 2.2194 6.7644 Frc consts -- 3.8953 0.0574 0.6246 IR Inten -- 5.8464 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9381 Depolar (P) -- 0.2172 0.7485 0.3828 Depolar (U) -- 0.3569 0.8561 0.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 -0.06 0.04 -0.03 0.15 0.33 0.00 -0.04 2 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 3 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 4 6 0.00 -0.13 0.00 0.00 0.06 0.00 0.20 0.00 -0.01 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 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 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 10 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 11 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 12 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 13 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 14 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 15 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 16 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 4 5 6 A A A Frequencies -- 419.1690 422.1410 497.2013 Red. masses -- 4.3762 1.9983 1.8041 Frc consts -- 0.4530 0.2098 0.2628 IR Inten -- 0.0000 6.3692 0.0000 Raman Activ -- 17.2311 0.0000 3.8806 Depolar (P) -- 0.7500 0.7500 0.5429 Depolar (U) -- 0.8571 0.8571 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 0.04 0.05 0.05 -0.06 0.00 0.09 -0.06 2 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 3 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 4 6 0.00 0.12 0.00 -0.09 0.00 0.14 0.00 0.00 0.11 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 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 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 10 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 11 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 12 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 13 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 14 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 15 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 16 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 7 8 9 A A A Frequencies -- 528.1355 574.6891 876.2685 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2872 0.0000 171.5905 Raman Activ -- 0.0000 36.1901 0.0000 Depolar (P) -- 0.7500 0.7495 0.7490 Depolar (U) -- 0.8571 0.8568 0.8565 Atom AN X Y Z X Y Z X Y Z 1 6 0.05 -0.07 0.00 -0.06 0.05 0.09 0.04 -0.02 0.01 2 1 0.19 -0.27 -0.01 -0.11 0.11 0.09 -0.14 0.03 0.03 3 1 0.00 0.03 0.24 -0.06 -0.01 -0.02 0.36 0.03 -0.11 4 6 -0.10 0.00 -0.05 0.22 0.00 0.02 -0.15 0.00 0.02 5 1 -0.36 0.00 0.06 0.58 0.00 -0.13 0.33 0.00 -0.18 6 6 0.05 0.07 0.00 -0.06 -0.05 0.09 0.04 0.02 0.01 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 0.05 -0.07 0.00 0.06 -0.05 -0.09 0.04 -0.02 0.01 10 1 0.19 -0.27 -0.01 0.11 -0.11 -0.09 -0.14 0.03 0.03 11 1 0.00 0.03 0.24 0.06 0.01 0.02 0.36 0.03 -0.11 12 6 -0.10 0.00 -0.05 -0.22 0.00 -0.02 -0.15 0.00 0.02 13 1 -0.36 0.00 0.06 -0.58 0.00 0.13 0.33 0.00 -0.18 14 6 0.05 0.07 0.00 0.06 0.05 -0.09 0.04 0.02 0.01 15 1 0.00 -0.03 0.24 0.06 -0.01 0.02 0.36 -0.03 -0.11 16 1 0.19 0.27 -0.01 0.11 0.11 -0.09 -0.14 -0.03 0.03 10 11 12 A A A Frequencies -- 876.7716 905.3128 909.7472 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0000 30.1382 0.0000 Raman Activ -- 9.7585 0.0000 0.7396 Depolar (P) -- 0.7221 0.5101 0.7500 Depolar (U) -- 0.8386 0.6756 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.04 -0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 2 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 3 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 4 6 0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 5 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 6 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 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 0.25 9 6 0.01 -0.04 0.02 -0.02 0.04 0.01 -0.02 0.03 -0.04 10 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 11 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 12 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 1 0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 14 6 0.01 0.04 0.02 0.02 0.04 -0.01 0.02 0.03 0.04 15 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 0.21 0.11 -0.25 16 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 13 14 15 A A A Frequencies -- 1019.1945 1087.3488 1097.2655 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5006 0.0000 38.4794 Raman Activ -- 0.0000 36.3427 0.0000 Depolar (P) -- 0.2203 0.1283 0.7500 Depolar (U) -- 0.3611 0.2275 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.08 0.03 0.12 -0.02 0.01 -0.06 0.02 2 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 3 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 4 6 0.00 -0.02 0.00 -0.10 0.00 0.00 0.04 0.00 -0.03 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 0.24 0.29 -0.10 -0.02 0.09 0.01 -0.25 -0.08 0.05 8 1 -0.02 -0.15 0.23 -0.14 -0.22 0.28 0.12 0.14 -0.20 9 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 10 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 11 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 12 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 13 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 14 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 15 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 16 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 16 17 18 A A A Frequencies -- 1107.5133 1135.4945 1137.3101 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7820 IR Inten -- 0.0000 4.2563 2.7710 Raman Activ -- 3.5533 0.0000 0.0000 Depolar (P) -- 0.7500 0.7500 0.0894 Depolar (U) -- 0.8571 0.8571 0.1641 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 -0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 2 1 -0.23 -0.25 0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 3 1 0.26 0.16 0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 4 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 5 1 0.00 -0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 6 6 0.01 0.01 0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 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 -0.27 0.10 0.24 -0.12 0.06 9 6 0.01 -0.01 0.03 -0.02 0.11 0.02 0.01 -0.01 -0.01 10 1 0.23 0.25 -0.02 -0.04 -0.02 0.04 0.35 0.18 -0.08 11 1 -0.26 -0.16 -0.10 0.31 0.26 0.09 -0.24 -0.12 -0.06 12 6 0.00 0.00 0.00 0.02 0.00 -0.07 0.00 0.00 0.00 13 1 0.00 0.26 0.00 -0.32 0.00 0.06 0.00 0.16 0.00 14 6 -0.01 -0.01 -0.03 -0.02 -0.11 0.02 -0.01 -0.01 0.01 15 1 0.26 -0.16 0.10 0.31 -0.27 0.10 0.24 -0.12 0.06 16 1 -0.23 0.25 0.02 -0.04 0.02 0.04 -0.35 0.18 0.08 19 20 21 A A A Frequencies -- 1165.0252 1221.9499 1247.3405 Red. masses -- 1.2572 1.1709 1.2331 Frc consts -- 1.0054 1.0301 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9489 12.5541 7.7242 Depolar (P) -- 0.6640 0.0857 0.7500 Depolar (U) -- 0.7981 0.1579 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 0.02 -0.03 -0.03 -0.04 -0.07 -0.01 0.02 2 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 3 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 4 6 0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 5 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 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 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 10 1 -0.16 0.00 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 11 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 12 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 13 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 14 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 15 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 16 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 22 23 24 A A A Frequencies -- 1267.1066 1367.9032 1391.6112 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2079 2.9317 0.0000 Raman Activ -- 0.0000 0.0000 23.8773 Depolar (P) -- 0.7500 0.3167 0.2105 Depolar (U) -- 0.8571 0.4810 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 3 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 4 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.40 0.08 0.06 0.19 -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 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 10 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 11 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 12 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 13 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 14 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 15 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 16 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 25 26 27 A A A Frequencies -- 1411.9092 1414.4678 1575.2756 Red. masses -- 1.3652 1.9617 1.4006 Frc consts -- 1.6034 2.3125 2.0478 IR Inten -- 0.0001 1.1763 4.9143 Raman Activ -- 26.1139 0.0019 0.0000 Depolar (P) -- 0.7500 0.7500 0.1911 Depolar (U) -- 0.8571 0.8571 0.3209 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 -0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 2 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 3 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 4 6 0.00 0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 5 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 0.07 -0.19 0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 8 1 -0.04 -0.03 0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 9 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 10 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 11 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 12 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 13 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 14 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 15 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 16 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 28 29 30 A A A Frequencies -- 1605.9777 1677.7419 1679.4868 Red. masses -- 1.2439 1.4327 1.2234 Frc consts -- 1.8902 2.3760 2.0331 IR Inten -- 0.0000 0.1986 11.5096 Raman Activ -- 18.3176 0.0003 0.0000 Depolar (P) -- 0.7500 0.7496 0.7500 Depolar (U) -- 0.8571 0.8569 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 -0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 2 1 -0.08 0.26 -0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 3 1 0.07 0.19 0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 4 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 5 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 6 6 0.00 0.00 0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 7 1 0.08 0.26 0.02 -0.11 -0.34 -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 0.00 0.02 -0.01 0.07 0.03 -0.01 -0.06 -0.03 10 1 0.08 -0.26 0.02 0.11 -0.34 0.03 -0.07 0.33 -0.05 11 1 -0.07 -0.19 -0.29 0.01 -0.08 -0.29 0.07 0.15 0.32 12 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 0.02 13 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 0.03 14 6 0.00 0.00 -0.02 0.01 0.07 -0.03 -0.01 0.06 -0.03 15 1 0.07 -0.19 0.29 -0.01 -0.08 0.29 0.07 -0.15 0.32 16 1 -0.08 -0.26 -0.02 -0.11 -0.34 -0.03 -0.07 -0.33 -0.05 31 32 33 A A A Frequencies -- 1680.7314 1732.1133 3298.9758 Red. masses -- 1.2187 2.5188 1.0604 Frc consts -- 2.0284 4.4524 6.7995 IR Inten -- 0.0000 0.0000 18.9862 Raman Activ -- 18.7559 3.3455 0.0012 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 0.01 0.06 0.03 -0.02 -0.11 -0.03 0.00 0.03 0.01 2 1 0.07 -0.32 0.05 -0.04 0.32 -0.06 -0.04 -0.01 -0.26 3 1 -0.06 -0.15 -0.33 0.03 0.02 0.22 0.11 -0.32 0.17 4 6 -0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 0.02 5 1 -0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 -0.26 6 6 0.01 -0.06 0.03 0.02 -0.12 0.03 0.00 -0.03 0.01 7 1 0.07 0.32 0.05 0.04 0.32 0.06 -0.04 0.01 -0.25 8 1 -0.06 0.15 -0.33 -0.03 0.02 -0.22 0.11 0.32 0.17 9 6 -0.01 -0.06 -0.03 0.02 0.12 0.03 0.00 0.03 0.01 10 1 -0.07 0.32 -0.05 0.04 -0.32 0.06 -0.04 -0.01 -0.25 11 1 0.06 0.15 0.33 -0.03 -0.02 -0.22 0.11 -0.32 0.17 12 6 0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 0.02 13 1 0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 -0.26 14 6 -0.01 0.06 -0.03 -0.02 0.11 -0.03 0.00 -0.03 0.01 15 1 0.06 -0.15 0.33 0.03 -0.02 0.22 0.11 0.32 0.17 16 1 -0.07 -0.32 -0.05 -0.04 -0.32 -0.06 -0.04 0.01 -0.26 34 35 36 A A A Frequencies -- 3299.4424 3303.8038 3305.8134 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0004 0.0001 42.2004 Raman Activ -- 48.7039 150.1058 0.0002 Depolar (P) -- 0.7500 0.2654 0.4941 Depolar (U) -- 0.8571 0.4195 0.6614 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 2 1 -0.05 -0.01 -0.32 0.04 0.01 0.23 0.06 0.02 0.33 3 1 0.11 -0.32 0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 4 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 5 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 7 1 0.05 -0.01 0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 8 1 -0.11 -0.32 -0.17 -0.10 -0.29 -0.15 0.11 0.31 0.16 9 6 0.00 -0.03 -0.01 0.00 0.03 0.01 0.00 -0.03 -0.02 10 1 0.05 0.01 0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 11 1 -0.11 0.32 -0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 12 6 0.00 0.00 0.00 0.01 0.00 0.03 0.00 0.00 0.00 13 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 14 6 0.00 -0.03 0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 15 1 0.11 0.32 0.17 0.10 0.30 0.15 0.11 0.31 0.16 16 1 -0.05 0.01 -0.32 -0.04 0.01 -0.23 -0.06 0.02 -0.33 37 38 39 A A A Frequencies -- 3316.8132 3319.3737 3372.2992 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4684 IR Inten -- 26.5555 0.0000 6.2269 Raman Activ -- 0.0000 319.1478 0.0000 Depolar (P) -- 0.7426 0.1424 0.5428 Depolar (U) -- 0.8523 0.2493 0.7036 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.02 0.00 0.01 0.02 -0.01 0.02 -0.04 2 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 0.06 0.03 0.36 3 1 0.02 -0.07 0.04 0.04 -0.12 0.06 0.10 -0.29 0.14 4 6 -0.02 0.00 -0.05 -0.02 0.00 -0.05 0.00 0.00 0.00 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 0.02 0.04 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 0.00 0.01 0.02 0.00 -0.01 -0.02 -0.01 0.02 -0.04 10 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 0.06 0.03 0.36 11 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 0.10 -0.29 0.14 12 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 13 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 14 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 0.02 0.04 15 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 -0.10 -0.29 -0.14 16 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 -0.06 0.03 -0.36 40 41 42 A A A Frequencies -- 3377.9405 3378.2915 3382.8231 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4879 7.4986 IR Inten -- 0.0000 0.0000 43.3181 Raman Activ -- 124.6613 93.1558 0.0000 Depolar (P) -- 0.6440 0.7500 0.7500 Depolar (U) -- 0.7835 0.8571 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.02 -0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 2 1 0.06 0.03 0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 3 1 0.10 -0.29 0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 4 6 -0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 0.01 5 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 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 -0.02 0.04 -0.01 0.02 -0.04 0.01 -0.02 0.04 10 1 -0.06 -0.03 -0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 11 1 -0.10 0.29 -0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 12 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 13 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 14 6 0.01 0.02 0.04 0.01 0.02 0.04 0.01 0.02 0.04 15 1 -0.09 -0.28 -0.14 -0.10 -0.28 -0.13 -0.09 -0.27 -0.13 16 1 -0.06 0.03 -0.35 -0.06 0.03 -0.38 -0.06 0.03 -0.36 ------------------- - 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 1 and mass 1.00783 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 6 and mass 12.00000 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 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 393.08771 447.50177 730.20209 X 0.99990 0.00016 0.01382 Y -0.00016 1.00000 0.00000 Z -0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19355 0.11862 Rotational constants (GHZ): 4.59119 4.03293 2.47156 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.2 (Joules/Mol) 95.77157 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.58 603.09 607.37 715.36 (Kelvin) 759.87 826.85 1260.75 1261.48 1302.54 1308.92 1466.39 1564.45 1578.72 1593.46 1633.72 1636.33 1676.21 1758.11 1794.64 1823.08 1968.11 2002.22 2031.42 2035.10 2266.47 2310.64 2413.89 2416.40 2418.19 2492.12 4746.48 4747.16 4753.43 4756.32 4772.15 4775.83 4851.98 4860.10 4860.60 4867.12 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 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 0.814395D-57 -57.089165 -131.452660 Total V=0 0.129360D+14 13.111800 30.191034 Vib (Bot) 0.217184D-69 -69.663172 -160.405382 Vib (Bot) 1 0.948097D+00 -0.023147 -0.053298 Vib (Bot) 2 0.451582D+00 -0.345263 -0.794999 Vib (Bot) 3 0.419165D+00 -0.377615 -0.869491 Vib (Bot) 4 0.415268D+00 -0.381671 -0.878831 Vib (Bot) 5 0.331377D+00 -0.479678 -1.104500 Vib (Bot) 6 0.303344D+00 -0.518065 -1.192889 Vib (Bot) 7 0.266565D+00 -0.574197 -1.322138 Vib (V=0) 0.344979D+01 0.537792 1.238312 Vib (V=0) 1 0.157186D+01 0.196414 0.452261 Vib (V=0) 2 0.117374D+01 0.069572 0.160196 Vib (V=0) 3 0.115246D+01 0.061624 0.141895 Vib (V=0) 4 0.114996D+01 0.060683 0.139727 Vib (V=0) 5 0.109984D+01 0.041330 0.095167 Vib (V=0) 6 0.108482D+01 0.035359 0.081416 Vib (V=0) 7 0.106662D+01 0.028009 0.064494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108210 11.762088 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000017257 -0.000070962 0.000030005 2 1 -0.000002731 -0.000000083 0.000018332 3 1 -0.000007639 0.000011410 -0.000031676 4 6 0.000054494 -0.000021500 0.000001974 5 1 -0.000004092 0.000001658 -0.000007775 6 6 0.000017110 0.000085874 0.000016708 7 1 -0.000009056 0.000000105 0.000016623 8 1 -0.000007355 -0.000011787 -0.000029896 9 6 -0.000015088 0.000091938 -0.000017112 10 1 0.000008206 0.000000406 -0.000016448 11 1 0.000008863 -0.000012543 0.000031055 12 6 -0.000054423 -0.000021652 -0.000002008 13 1 0.000004091 0.000001317 0.000007773 14 6 -0.000019383 -0.000065016 -0.000029591 15 1 0.000006167 0.000010658 0.000030540 16 1 0.000003578 0.000000178 -0.000018503 ------------------------------------------------------------------- Cartesian Forces: Max 0.000091938 RMS 0.000029446 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000063186 RMS 0.000022963 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 --- -0.04725 0.00876 0.01064 0.01342 0.01373 Eigenvalues --- 0.01683 0.02141 0.02461 0.02620 0.03175 Eigenvalues --- 0.03309 0.03568 0.04129 0.04641 0.04709 Eigenvalues --- 0.05280 0.08262 0.11808 0.12126 0.12430 Eigenvalues --- 0.12505 0.12597 0.13009 0.13502 0.15931 Eigenvalues --- 0.16007 0.18257 0.22095 0.31875 0.35356 Eigenvalues --- 0.35762 0.36306 0.36449 0.37510 0.38642 Eigenvalues --- 0.39097 0.39276 0.39702 0.40338 0.48200 Eigenvalues --- 0.50265 0.513031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R5 R19 R6 R25 R10 1 0.37805 -0.37804 0.19671 -0.19670 0.19669 R21 D12 D4 D6 D13 1 -0.19668 -0.16623 -0.16622 -0.16622 -0.16622 Angle between quadratic step and forces= 61.76 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016444 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R2 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R3 2.62527 0.00004 0.00000 0.00007 0.00007 2.62534 R4 5.05883 -0.00002 0.00000 -0.00049 -0.00049 5.05834 R5 3.81864 -0.00002 0.00000 -0.00058 -0.00058 3.81806 R6 4.64335 0.00000 0.00000 -0.00004 -0.00004 4.64331 R7 4.52116 -0.00001 0.00000 -0.00046 -0.00046 4.52070 R8 5.24799 0.00001 0.00000 -0.00046 -0.00046 5.24753 R9 4.52118 -0.00001 0.00000 -0.00048 -0.00048 4.52070 R10 4.64329 0.00001 0.00000 0.00002 0.00002 4.64331 R11 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R12 2.62521 0.00006 0.00000 0.00013 0.00013 2.62534 R13 5.05872 -0.00001 0.00000 -0.00038 -0.00038 5.05834 R14 5.24770 0.00001 0.00000 -0.00017 -0.00017 5.24753 R15 5.05889 -0.00002 0.00000 -0.00055 -0.00055 5.05834 R16 5.24803 0.00001 0.00000 -0.00050 -0.00050 5.24753 R17 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R18 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R19 3.81855 -0.00002 0.00000 -0.00049 -0.00049 3.81806 R20 4.52100 -0.00001 0.00000 -0.00030 -0.00030 4.52070 R21 4.64316 0.00001 0.00000 0.00015 0.00015 4.64331 R22 5.05878 -0.00001 0.00000 -0.00044 -0.00044 5.05834 R23 4.52099 -0.00001 0.00000 -0.00029 -0.00029 4.52070 R24 5.24774 0.00001 0.00000 -0.00021 -0.00021 5.24753 R25 4.64322 0.00000 0.00000 0.00009 0.00009 4.64331 R26 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R27 2.03338 -0.00003 0.00000 -0.00005 -0.00005 2.03333 R28 2.62521 0.00006 0.00000 0.00013 0.00013 2.62534 R29 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R30 2.62527 0.00004 0.00000 0.00007 0.00007 2.62534 R31 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R32 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 A1 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A2 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A3 2.07703 0.00002 0.00000 0.00005 0.00005 2.07707 A4 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A5 2.10298 0.00006 0.00000 0.00017 0.00017 2.10314 A6 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A7 2.07485 -0.00002 0.00000 -0.00011 -0.00011 2.07474 A8 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A9 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A10 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A11 2.07485 -0.00002 0.00000 -0.00011 -0.00011 2.07474 A12 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A13 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A14 2.10298 0.00006 0.00000 0.00017 0.00017 2.10314 A15 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A16 2.07703 0.00002 0.00000 0.00005 0.00005 2.07707 A17 2.07484 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A18 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 2.87124 -0.00001 0.00000 -0.00021 -0.00021 2.87103 D2 -0.62506 0.00002 0.00000 0.00003 0.00003 -0.62503 D3 0.31538 0.00000 0.00000 0.00018 0.00018 0.31556 D4 3.10226 0.00003 0.00000 0.00042 0.00042 3.10268 D5 0.62495 -0.00002 0.00000 0.00008 0.00008 0.62503 D6 -3.10230 -0.00003 0.00000 -0.00039 -0.00039 -3.10268 D7 -2.87136 0.00001 0.00000 0.00033 0.00033 -2.87103 D8 -0.31542 0.00000 0.00000 -0.00014 -0.00014 -0.31556 D9 -2.87135 0.00001 0.00000 0.00031 0.00031 -2.87103 D10 0.62496 -0.00002 0.00000 0.00007 0.00007 0.62503 D11 -0.31542 0.00000 0.00000 -0.00015 -0.00015 -0.31556 D12 -3.10229 -0.00003 0.00000 -0.00039 -0.00039 -3.10268 D13 3.10227 0.00003 0.00000 0.00042 0.00042 3.10268 D14 -0.62505 0.00001 0.00000 0.00002 0.00002 -0.62503 D15 0.31539 0.00000 0.00000 0.00018 0.00018 0.31556 D16 2.87126 -0.00001 0.00000 -0.00022 -0.00022 2.87103 Item Value Threshold Converged? Maximum Force 0.000063 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000418 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-8.760340D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0743 -DE/DX = 0.0 ! ! R2 R(1,3) 1.076 -DE/DX = 0.0 ! ! R3 R(1,4) 1.3892 -DE/DX = 0.0 ! ! R4 R(1,12) 2.677 -DE/DX = 0.0 ! ! R5 R(1,14) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4572 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3925 -DE/DX = 0.0 ! ! R8 R(2,12) 2.7771 -DE/DX = 0.0 ! ! R9 R(2,14) 2.3925 -DE/DX = 0.0 ! ! R10 R(3,14) 2.4571 -DE/DX = 0.0 ! ! R11 R(4,5) 1.0759 -DE/DX = 0.0 ! ! R12 R(4,6) 1.3892 -DE/DX = 0.0001 ! ! R13 R(4,9) 2.677 -DE/DX = 0.0 ! ! R14 R(4,10) 2.777 -DE/DX = 0.0 ! ! R15 R(4,14) 2.6771 -DE/DX = 0.0 ! ! R16 R(4,16) 2.7771 -DE/DX = 0.0 ! ! R17 R(6,7) 1.0743 -DE/DX = 0.0 ! ! R18 R(6,8) 1.076 -DE/DX = 0.0 ! ! R19 R(6,9) 2.0207 -DE/DX = 0.0 ! ! R20 R(6,10) 2.3924 -DE/DX = 0.0 ! ! R21 R(6,11) 2.4571 -DE/DX = 0.0 ! ! R22 R(6,12) 2.677 -DE/DX = 0.0 ! ! R23 R(7,9) 2.3924 -DE/DX = 0.0 ! ! R24 R(7,12) 2.777 -DE/DX = 0.0 ! ! R25 R(8,9) 2.4571 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0743 -DE/DX = 0.0 ! ! R27 R(9,11) 1.076 -DE/DX = 0.0 ! ! R28 R(9,12) 1.3892 -DE/DX = 0.0001 ! ! R29 R(12,13) 1.0759 -DE/DX = 0.0 ! ! R30 R(12,14) 1.3892 -DE/DX = 0.0 ! ! R31 R(14,15) 1.076 -DE/DX = 0.0 ! ! R32 R(14,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.8269 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8795 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.0049 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1929 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.4917 -DE/DX = 0.0001 ! ! A6 A(5,4,6) 118.1947 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8803 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0067 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8268 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8267 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8801 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0066 -DE/DX = 0.0 ! ! A13 A(9,12,13) 118.1947 -DE/DX = 0.0 ! ! A14 A(9,12,14) 120.4917 -DE/DX = 0.0001 ! ! A15 A(13,12,14) 118.1929 -DE/DX = 0.0 ! ! A16 A(12,14,15) 119.005 -DE/DX = 0.0 ! ! A17 A(12,14,16) 118.8796 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8269 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) 164.5101 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) -35.8134 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) 18.0701 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) 177.7466 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) 35.8068 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) -177.7485 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) -164.517 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) -18.0723 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) -164.5162 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) 35.8077 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) -18.0721 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) -177.7483 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 177.7468 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -35.8126 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) 18.0703 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) 164.5109 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-03|Freq|RHF|3-21G|C6H10|RW507|15-Feb-2010|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card R equired||0,1|C,-0.9793411496,-1.208600949,-0.2357662659|H,-0.847817019 3,-1.2800638056,-1.2995449062|H,-1.2904782537,-2.129068371,0.226567754 2|C,-1.406346009,-0.0036578924,0.3080585821|H,-1.7762875348,-0.0046946 411,1.3183094175|C,-0.9856188052,1.2035231741,-0.2356145994|H,-0.85436 21274,1.2757751764,-1.2993714395|H,-1.3015425172,2.1223255431,0.226783 2197|C,0.9793060543,1.2085920635,0.2357974581|H,0.8476869739,1.2799957 582,1.2995663917|H,1.2904163069,2.1291050067,-0.2264648529|C,1.4063443 658,0.0037128969,-0.3080588586|H,1.7762857655,0.0047664951,-1.31830971 62|C,0.9856506424,-1.2035317545,0.2355827848|H,1.3016005559,-2.1222885 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Feb 15 12:13:24 2010.