Entering Link 1 = C:\G09W\l1.exe PID= 3960. 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 14-Dec-2009 ****************************************** %mem=250MB %chk=C:\Documents and Settings\ggr07\My Documents\Module 3 (Physical)\GJF Input Files\Chair_TS_Opt&freq_deriv.chk ---------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq rhf/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=1,16=1,25=1,30=1,71=1,116=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=1,16=1,25=1,30=1,71=1,116=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; ----------------------- Chair_TS_Opt&freq_deriv ----------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07029 1.2081 0.25369 H 0.8954 1.27529 1.31013 H 1.3579 2.12916 -0.21845 C 1.44027 0.00008 -0.30481 H 1.8033 0.00009 -1.31772 C 1.0705 -1.20793 0.25371 H 0.89554 -1.275 1.31016 H 1.35821 -2.12905 -0.21829 C -1.07019 -1.20801 -0.25367 H -0.89462 -1.27498 -1.30998 H -1.35793 -2.12925 0.21808 C -1.44055 -0.00014 0.30476 H -1.80414 -0.00021 1.31746 C -1.07042 1.20788 -0.25362 H -0.89486 1.27505 -1.30995 H -1.35823 2.12904 0.21824 The following ModRedundant input section has been read: B 6 9 D B 1 14 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) 1.0742 estimate D2E/DX2 ! ! R3 R(1,4) 1.3813 estimate D2E/DX2 ! ! R4 R(1,12) 2.7869 estimate D2E/DX2 ! ! R5 R(1,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R6 R(1,15) 2.5122 estimate D2E/DX2 ! ! R7 R(1,16) 2.5975 estimate D2E/DX2 ! ! R8 R(2,12) 2.845 estimate D2E/DX2 ! ! R9 R(2,14) 2.5128 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) 1.3813 estimate D2E/DX2 ! ! R13 R(4,9) 2.7865 estimate D2E/DX2 ! ! R14 R(4,10) 2.8439 estimate D2E/DX2 ! ! R15 R(4,14) 2.7866 estimate D2E/DX2 ! ! R16 R(4,15) 2.8441 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) 2.5122 estimate D2E/DX2 ! ! R21 R(6,11) 2.5976 estimate D2E/DX2 ! ! R22 R(6,12) 2.7869 estimate D2E/DX2 ! ! R23 R(7,9) 2.5128 estimate D2E/DX2 ! ! R24 R(7,12) 2.8449 estimate D2E/DX2 ! ! R25 R(8,9) 2.5974 estimate D2E/DX2 ! ! R26 R(9,10) 1.0729 estimate D2E/DX2 ! ! R27 R(9,11) 1.0743 estimate D2E/DX2 ! ! R28 R(9,12) 1.3813 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) 1.0729 estimate D2E/DX2 ! ! R32 R(14,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 115.0054 estimate D2E/DX2 ! ! A2 A(2,1,4) 119.7705 estimate D2E/DX2 ! ! A3 A(3,1,4) 120.0277 estimate D2E/DX2 ! ! A4 A(1,4,5) 118.0969 estimate D2E/DX2 ! ! A5 A(1,4,6) 121.9804 estimate D2E/DX2 ! ! A6 A(5,4,6) 118.0973 estimate D2E/DX2 ! ! A7 A(4,6,7) 119.7656 estimate D2E/DX2 ! ! A8 A(4,6,8) 120.0347 estimate D2E/DX2 ! ! A9 A(7,6,8) 115.0054 estimate D2E/DX2 ! ! A10 A(10,9,11) 115.0022 estimate D2E/DX2 ! ! A11 A(10,9,12) 119.7678 estimate D2E/DX2 ! ! A12 A(11,9,12) 120.0363 estimate D2E/DX2 ! ! A13 A(9,12,13) 118.102 estimate D2E/DX2 ! ! A14 A(9,12,14) 121.9694 estimate D2E/DX2 ! ! A15 A(13,12,14) 118.1027 estimate D2E/DX2 ! ! A16 A(12,14,15) 119.7736 estimate D2E/DX2 ! ! A17 A(12,14,16) 120.0364 estimate D2E/DX2 ! ! A18 A(15,14,16) 114.9991 estimate D2E/DX2 ! ! D1 D(2,1,4,5) -167.6657 estimate D2E/DX2 ! ! D2 D(2,1,4,6) 28.019 estimate D2E/DX2 ! ! D3 D(3,1,4,5) -14.4014 estimate D2E/DX2 ! ! D4 D(3,1,4,6) -178.7167 estimate D2E/DX2 ! ! D5 D(1,4,6,7) -28.013 estimate D2E/DX2 ! ! D6 D(1,4,6,8) 178.7177 estimate D2E/DX2 ! ! D7 D(5,4,6,7) 167.6717 estimate D2E/DX2 ! ! D8 D(5,4,6,8) 14.4024 estimate D2E/DX2 ! ! D9 D(10,9,12,13) 167.673 estimate D2E/DX2 ! ! D10 D(10,9,12,14) -28.0123 estimate D2E/DX2 ! ! D11 D(11,9,12,13) 14.4027 estimate D2E/DX2 ! ! D12 D(11,9,12,14) 178.7173 estimate D2E/DX2 ! ! D13 D(9,12,14,15) 28.0144 estimate D2E/DX2 ! ! D14 D(9,12,14,16) -178.7095 estimate D2E/DX2 ! ! D15 D(13,12,14,15) -167.6711 estimate D2E/DX2 ! ! D16 D(13,12,14,16) -14.395 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 1.070294 1.208098 0.253685 2 1 0 0.895400 1.275287 1.310132 3 1 0 1.357898 2.129161 -0.218451 4 6 0 1.440273 0.000078 -0.304814 5 1 0 1.803295 0.000090 -1.317720 6 6 0 1.070500 -1.207934 0.253714 7 1 0 0.895544 -1.274997 1.310155 8 1 0 1.358208 -2.129051 -0.218288 9 6 0 -1.070193 -1.208008 -0.253666 10 1 0 -0.894620 -1.274976 -1.309984 11 1 0 -1.357930 -2.129248 0.218078 12 6 0 -1.440552 -0.000137 0.304757 13 1 0 -1.804135 -0.000207 1.317456 14 6 0 -1.070417 1.207878 -0.253621 15 1 0 -0.894862 1.275051 -1.309950 16 1 0 -1.358229 2.129041 0.218241 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072932 0.000000 3 H 1.074237 1.810959 0.000000 4 C 1.381346 2.128637 2.132426 0.000000 5 H 2.113265 3.058759 2.437153 1.075994 0.000000 6 C 2.416032 2.704268 3.382564 1.381296 2.113224 7 H 2.704150 2.550284 3.760146 2.128537 3.058690 8 H 3.382635 3.760289 4.258212 2.132466 2.437231 9 C 3.267516 3.532106 4.127174 2.786490 3.293728 10 H 3.531516 4.070998 4.225332 2.843915 2.984057 11 H 4.127398 4.226220 5.069549 3.554910 4.109270 12 C 2.786896 2.845023 3.555134 2.944610 3.626979 13 H 3.294534 2.985704 4.109948 3.627388 4.467405 14 C 2.200001 2.512828 2.597444 2.786569 3.293824 15 H 2.512225 3.173305 2.644958 2.844066 2.984231 16 H 2.597521 2.645745 2.751008 3.554952 4.109360 6 7 8 9 10 6 C 0.000000 7 H 1.072928 0.000000 8 H 1.074252 1.810968 0.000000 9 C 2.200000 2.512796 2.597442 0.000000 10 H 2.512239 3.173297 2.645086 1.072902 0.000000 11 H 2.597568 2.645850 2.750967 1.074252 1.810914 12 C 2.786891 2.844897 3.555124 1.381287 2.128531 13 H 3.294492 2.985533 4.109854 2.113263 3.058708 14 C 3.267577 3.532006 4.127295 2.415886 2.703955 15 H 3.531700 4.071026 4.225631 2.704082 2.550027 16 H 4.127394 4.226020 5.069609 3.382537 3.760018 11 12 13 14 15 11 H 0.000000 12 C 2.132476 0.000000 13 H 2.437324 1.075989 0.000000 14 C 3.382540 1.381335 2.113314 0.000000 15 H 3.760127 2.128652 3.058811 1.072923 0.000000 16 H 4.258289 2.132525 2.437376 1.074258 1.810905 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 1.070294 1.208098 0.253685 2 1 0 0.895400 1.275287 1.310132 3 1 0 1.357898 2.129161 -0.218451 4 6 0 1.440273 0.000078 -0.304814 5 1 0 1.803295 0.000090 -1.317720 6 6 0 1.070500 -1.207934 0.253714 7 1 0 0.895544 -1.274997 1.310155 8 1 0 1.358208 -2.129051 -0.218288 9 6 0 -1.070193 -1.208008 -0.253666 10 1 0 -0.894620 -1.274976 -1.309984 11 1 0 -1.357930 -2.129248 0.218078 12 6 0 -1.440552 -0.000137 0.304757 13 1 0 -1.804135 -0.000207 1.317456 14 6 0 -1.070417 1.207878 -0.253621 15 1 0 -0.894862 1.275051 -1.309950 16 1 0 -1.358229 2.129041 0.218241 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618072 3.6638358 2.3300690 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 227.7209954279 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) = -231.615185282 A.U. after 11 cycles Convg = 0.3351D-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 -- -11.17053 -11.16987 -11.16962 -11.16937 -11.15290 Alpha occ. eigenvalues -- -11.15288 -1.08957 -1.03945 -0.94006 -0.87944 Alpha occ. eigenvalues -- -0.75812 -0.74720 -0.65313 -0.63692 -0.60335 Alpha occ. eigenvalues -- -0.57885 -0.52961 -0.51245 -0.50423 -0.49620 Alpha occ. eigenvalues -- -0.47970 -0.30273 -0.30056 Alpha virt. eigenvalues -- 0.15805 0.16894 0.28179 0.28801 0.31314 Alpha virt. eigenvalues -- 0.31970 0.32723 0.32983 0.37699 0.38176 Alpha virt. eigenvalues -- 0.38744 0.38748 0.41749 0.53951 0.53998 Alpha virt. eigenvalues -- 0.58236 0.58631 0.87531 0.88086 0.88580 Alpha virt. eigenvalues -- 0.93208 0.98206 0.99650 1.06222 1.07157 Alpha virt. eigenvalues -- 1.07219 1.08349 1.11642 1.13241 1.18318 Alpha virt. eigenvalues -- 1.24299 1.30016 1.30330 1.31630 1.33880 Alpha virt. eigenvalues -- 1.34741 1.38111 1.40394 1.41091 1.43296 Alpha virt. eigenvalues -- 1.46201 1.51046 1.60784 1.64800 1.65633 Alpha virt. eigenvalues -- 1.75800 1.86357 1.97255 2.23375 2.26210 Alpha virt. eigenvalues -- 2.66234 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304152 0.397096 0.389708 0.441288 -0.040907 -0.105992 2 H 0.397096 0.469683 -0.023614 -0.051652 0.002195 0.000588 3 H 0.389708 -0.023614 0.470960 -0.046124 -0.002140 0.003065 4 C 0.441288 -0.051652 -0.046124 5.272784 0.405891 0.441291 5 H -0.040907 0.002195 -0.002140 0.405891 0.464243 -0.040912 6 C -0.105992 0.000588 0.003065 0.441291 -0.040912 5.304177 7 H 0.000587 0.001812 -0.000016 -0.051667 0.002196 0.397102 8 H 0.003064 -0.000016 -0.000058 -0.046115 -0.002139 0.389710 9 C -0.016858 0.000322 0.000124 -0.036309 0.000132 0.096370 10 H 0.000323 0.000002 -0.000005 -0.003752 0.000266 -0.011871 11 H 0.000124 -0.000005 0.000000 0.000512 -0.000007 -0.006575 12 C -0.036269 -0.003737 0.000512 -0.038454 0.000026 -0.036269 13 H 0.000132 0.000265 -0.000007 0.000025 0.000003 0.000132 14 C 0.096409 -0.011844 -0.006582 -0.036301 0.000132 -0.016856 15 H -0.011871 0.000524 -0.000246 -0.003750 0.000266 0.000322 16 H -0.006576 -0.000246 -0.000047 0.000513 -0.000007 0.000124 7 8 9 10 11 12 1 C 0.000587 0.003064 -0.016858 0.000323 0.000124 -0.036269 2 H 0.001812 -0.000016 0.000322 0.000002 -0.000005 -0.003737 3 H -0.000016 -0.000058 0.000124 -0.000005 0.000000 0.000512 4 C -0.051667 -0.046115 -0.036309 -0.003752 0.000512 -0.038454 5 H 0.002196 -0.002139 0.000132 0.000266 -0.000007 0.000026 6 C 0.397102 0.389710 0.096370 -0.011871 -0.006575 -0.036269 7 H 0.469691 -0.023613 -0.011844 0.000524 -0.000246 -0.003738 8 H -0.023613 0.470944 -0.006582 -0.000246 -0.000047 0.000512 9 C -0.011844 -0.006582 5.304153 0.397113 0.389712 0.441299 10 H 0.000524 -0.000246 0.397113 0.469705 -0.023617 -0.051668 11 H -0.000246 -0.000047 0.389712 -0.023617 0.470937 -0.046107 12 C -0.003738 0.000512 0.441299 -0.051668 -0.046107 5.272724 13 H 0.000265 -0.000007 -0.040899 0.002195 -0.002139 0.405893 14 C 0.000322 0.000124 -0.106028 0.000589 0.003065 0.441295 15 H 0.000002 -0.000005 0.000589 0.001812 -0.000016 -0.051652 16 H -0.000005 0.000000 0.003065 -0.000016 -0.000058 -0.046105 13 14 15 16 1 C 0.000132 0.096409 -0.011871 -0.006576 2 H 0.000265 -0.011844 0.000524 -0.000246 3 H -0.000007 -0.006582 -0.000246 -0.000047 4 C 0.000025 -0.036301 -0.003750 0.000513 5 H 0.000003 0.000132 0.000266 -0.000007 6 C 0.000132 -0.016856 0.000322 0.000124 7 H 0.000265 0.000322 0.000002 -0.000005 8 H -0.000007 0.000124 -0.000005 0.000000 9 C -0.040899 -0.106028 0.000589 0.003065 10 H 0.002195 0.000589 0.001812 -0.000016 11 H -0.002139 0.003065 -0.000016 -0.000058 12 C 0.405893 0.441295 -0.051652 -0.046105 13 H 0.464199 -0.040892 0.002194 -0.002138 14 C -0.040892 5.304113 0.397105 0.389705 15 H 0.002194 0.397105 0.469702 -0.023621 16 H -0.002138 0.389705 -0.023621 0.470946 Mulliken atomic charges: 1 1 C -0.414408 2 H 0.218628 3 H 0.214471 4 C -0.248179 5 H 0.210761 6 C -0.414406 7 H 0.218629 8 H 0.214475 9 C -0.414360 10 H 0.218646 11 H 0.214468 12 C -0.248261 13 H 0.210779 14 C -0.414356 15 H 0.218645 16 H 0.214467 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018691 4 C -0.037418 6 C 0.018698 9 C 0.018754 12 C -0.037482 14 C 0.018757 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6526 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0004 Y= 0.0000 Z= -0.0002 Tot= 0.0004 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9770 YY= -35.6215 ZZ= -36.6089 XY= -0.0006 XZ= -1.9071 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2412 YY= 3.1143 ZZ= 2.1269 XY= -0.0006 XZ= -1.9071 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0033 YYY= -0.0009 ZZZ= 0.0006 XYY= 0.0004 XXY= -0.0005 XXZ= 0.0058 XZZ= 0.0031 YZZ= 0.0007 YYZ= -0.0010 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.9131 YYYY= -307.7608 ZZZZ= -87.0864 XXXY= -0.0040 XXXZ= -13.5755 YYYX= -0.0019 YYYZ= -0.0010 ZZZX= -2.5978 ZZZY= -0.0003 XXYY= -116.4167 XXZZ= -78.7525 YYZZ= -68.7590 XXYZ= -0.0005 YYXZ= -4.1329 ZZXY= 0.0001 N-N= 2.277209954279D+02 E-N=-9.937147003421D+02 KE= 2.311158166162D+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 -0.010985849 -0.000058415 -0.002601704 2 1 -0.000005099 -0.000000645 -0.000020012 3 1 0.000002487 0.000017685 0.000007224 4 6 -0.000006840 0.000021664 0.000004133 5 1 0.000003403 0.000002161 0.000000921 6 6 -0.010983729 0.000028262 -0.002578303 7 1 -0.000007042 -0.000008122 -0.000016377 8 1 0.000001358 -0.000002227 0.000006972 9 6 0.010978011 -0.000015524 0.002592286 10 1 -0.000014587 -0.000005595 -0.000003232 11 1 -0.000000023 -0.000003054 -0.000003236 12 6 0.000047047 0.000025224 0.000000510 13 1 -0.000001756 0.000003664 -0.000002041 14 6 0.011002289 0.000005716 0.002605821 15 1 -0.000023124 -0.000007980 0.000011321 16 1 -0.000006547 -0.000002813 -0.000004284 ------------------------------------------------------------------- Cartesian Forces: Max 0.011002289 RMS 0.003259075 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003355531 RMS 0.001070946 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 1.069901 1.208227 0.253606 2 1 0 0.895344 1.275383 1.310270 3 1 0 1.357927 2.129321 -0.218628 4 6 0 1.440195 0.000034 -0.304859 5 1 0 1.803267 0.000042 -1.317747 6 6 0 1.070504 -1.208039 0.253730 7 1 0 0.895521 -1.275105 1.310177 8 1 0 1.358278 -2.129132 -0.218203 9 6 0 -1.070197 -1.208114 -0.253682 10 1 0 -0.894597 -1.275084 -1.310006 11 1 0 -1.358000 -2.129329 0.217993 12 6 0 -1.440474 -0.000181 0.304802 13 1 0 -1.804107 -0.000255 1.317483 14 6 0 -1.070024 1.208007 -0.253542 15 1 0 -0.894806 1.275147 -1.310088 16 1 0 -1.358258 2.129201 0.218418 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073089 0.000000 3 H 1.074420 1.811277 0.000000 4 C 1.381568 2.128855 2.132620 0.000000 5 H 2.113454 3.058970 2.437256 1.075994 0.000000 6 C 2.416266 2.704505 3.382855 1.381353 2.113278 7 H 2.704383 2.550488 3.760476 2.128613 3.058756 8 H 3.382858 3.760487 4.258453 2.132503 2.437293 9 C 3.267424 3.532288 4.127407 2.786451 3.293732 10 H 3.531425 4.071194 4.225511 2.843853 2.984038 11 H 4.127378 4.226428 5.069812 3.554920 4.109298 12 C 2.786548 2.845009 3.555251 2.944477 3.626917 13 H 3.294265 2.985689 4.110133 3.627326 4.467392 14 C 2.199198 2.512512 2.597110 2.786221 3.293556 15 H 2.511909 3.173471 2.644939 2.844051 2.984217 16 H 2.597188 2.645726 2.751122 3.555068 4.109546 6 7 8 9 10 6 C 0.000000 7 H 1.072939 0.000000 8 H 1.074219 1.810926 0.000000 9 C 2.200016 2.512806 2.597504 0.000000 10 H 2.512248 3.173308 2.645162 1.072912 0.000000 11 H 2.597630 2.645926 2.751078 1.074218 1.810872 12 C 2.786852 2.844835 3.555134 1.381344 2.128606 13 H 3.294496 2.985513 4.109882 2.113317 3.058774 14 C 3.267486 3.531915 4.127274 2.416121 2.704188 15 H 3.531882 4.071222 4.225839 2.704319 2.550231 16 H 4.127627 4.226199 5.069872 3.382828 3.760348 11 12 13 14 15 11 H 0.000000 12 C 2.132512 0.000000 13 H 2.437386 1.075989 0.000000 14 C 3.382763 1.381557 2.113503 0.000000 15 H 3.760324 2.128870 3.059022 1.073080 0.000000 16 H 4.258530 2.132719 2.437480 1.074441 1.811223 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 1.069900 1.208232 0.253606 2 1 0 0.895344 1.275388 1.310270 3 1 0 1.357927 2.129326 -0.218628 4 6 0 1.440195 0.000039 -0.304859 5 1 0 1.803267 0.000047 -1.317747 6 6 0 1.070505 -1.208035 0.253730 7 1 0 0.895522 -1.275100 1.310177 8 1 0 1.358278 -2.129127 -0.218203 9 6 0 -1.070197 -1.208109 -0.253682 10 1 0 -0.894597 -1.275079 -1.310006 11 1 0 -1.357999 -2.129325 0.217993 12 6 0 -1.440474 -0.000177 0.304802 13 1 0 -1.804107 -0.000251 1.317483 14 6 0 -1.070024 1.208011 -0.253542 15 1 0 -0.894806 1.275152 -1.310088 16 1 0 -1.358259 2.129205 0.218418 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610745 3.6644829 2.3301629 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 227.7162908978 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) = -231.615201965 A.U. after 8 cycles Convg = 0.9091D-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 -0.011011294 -0.000047260 -0.002604452 2 1 0.000020813 0.000006081 -0.000134634 3 1 -0.000044585 -0.000088096 0.000078614 4 6 -0.000049830 -0.000045142 0.000097409 5 1 -0.000000360 0.000004442 0.000002720 6 6 -0.010854451 0.000193489 -0.002593954 7 1 -0.000020082 -0.000001546 -0.000028620 8 1 0.000000834 -0.000021625 -0.000015000 9 6 0.010848668 0.000149728 0.002607952 10 1 -0.000001546 0.000000979 0.000008999 11 1 0.000000492 -0.000022447 0.000018735 12 6 0.000090174 -0.000041500 -0.000092831 13 1 0.000002010 0.000005951 -0.000003848 14 6 0.011027699 0.000016780 0.002608764 15 1 -0.000049119 -0.000001240 0.000125809 16 1 0.000040578 -0.000108595 -0.000075665 ------------------------------------------------------------------- Cartesian Forces: Max 0.011027699 RMS 0.003245702 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003317152 RMS 0.001056447 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018713 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 1.070298 1.208203 0.253701 2 1 0 0.895377 1.275395 1.310154 3 1 0 1.357968 2.129242 -0.218366 4 6 0 1.440195 0.000122 -0.304859 5 1 0 1.803267 0.000138 -1.317747 6 6 0 1.070107 -1.208063 0.253635 7 1 0 0.895488 -1.275093 1.310293 8 1 0 1.358237 -2.129211 -0.218465 9 6 0 -1.069800 -1.208137 -0.253587 10 1 0 -0.894564 -1.275072 -1.310122 11 1 0 -1.357959 -2.129408 0.218255 12 6 0 -1.440474 -0.000093 0.304802 13 1 0 -1.804107 -0.000159 1.317483 14 6 0 -1.070421 1.207983 -0.253637 15 1 0 -0.894839 1.275159 -1.309972 16 1 0 -1.358299 2.129122 0.218156 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072942 0.000000 3 H 1.074203 1.810916 0.000000 4 C 1.381403 2.128712 2.132462 0.000000 5 H 2.113319 3.058825 2.437215 1.075994 0.000000 6 C 2.416266 2.704501 3.382788 1.381518 2.113413 7 H 2.704387 2.550488 3.760344 2.128755 3.058901 8 H 3.382926 3.760619 4.258453 2.132660 2.437334 9 C 3.267424 3.532016 4.127153 2.786143 3.293460 10 H 3.531697 4.071194 4.225540 2.843901 2.984043 11 H 4.127631 4.226399 5.069812 3.555026 4.109455 12 C 2.786857 2.844961 3.555144 2.944477 3.626917 13 H 3.294538 2.985684 4.109976 3.627326 4.467392 14 C 2.200016 2.512837 2.597505 2.786530 3.293829 15 H 2.512235 3.173317 2.645034 2.844004 2.984212 16 H 2.597583 2.645821 2.751119 3.554962 4.109388 6 7 8 9 10 6 C 0.000000 7 H 1.073085 0.000000 8 H 1.074435 1.811286 0.000000 9 C 2.199198 2.512480 2.597109 0.000000 10 H 2.511923 3.173462 2.645067 1.073059 0.000000 11 H 2.597235 2.645831 2.751081 1.074435 1.811232 12 C 2.786543 2.844882 3.555241 1.381509 2.128749 13 H 3.294224 2.985519 4.110039 2.113452 3.058919 14 C 3.267486 3.532187 4.127528 2.416121 2.704192 15 H 3.531610 4.071222 4.225810 2.704315 2.550231 16 H 4.127374 4.226228 5.069872 3.382761 3.760216 11 12 13 14 15 11 H 0.000000 12 C 2.132670 0.000000 13 H 2.437427 1.075989 0.000000 14 C 3.382831 1.381392 2.113368 0.000000 15 H 3.760456 2.128728 3.058877 1.072933 0.000000 16 H 4.258530 2.132561 2.437438 1.074224 1.810862 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 -1.070298 -1.208199 0.253701 2 1 0 -0.895377 -1.275390 1.310154 3 1 0 -1.357968 -2.129238 -0.218366 4 6 0 -1.440195 -0.000118 -0.304859 5 1 0 -1.803267 -0.000133 -1.317747 6 6 0 -1.070107 1.208067 0.253635 7 1 0 -0.895488 1.275098 1.310293 8 1 0 -1.358237 2.129215 -0.218465 9 6 0 1.069799 1.208142 -0.253587 10 1 0 0.894564 1.275077 -1.310122 11 1 0 1.357959 2.129413 0.218255 12 6 0 1.440474 0.000098 0.304802 13 1 0 1.804107 0.000164 1.317483 14 6 0 1.070421 -1.207979 -0.253637 15 1 0 0.894840 -1.275154 -1.309972 16 1 0 1.358299 -2.129117 0.218156 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5610745 3.6644829 2.3301629 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 227.7162906131 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) = -231.615201953 A.U. after 12 cycles Convg = 0.8272D-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 -0.010856623 -0.000223578 -0.002617338 2 1 -0.000018129 -0.000007225 -0.000032258 3 1 0.000001962 0.000037072 -0.000014747 4 6 -0.000049834 0.000088358 0.000097436 5 1 -0.000000365 -0.000000124 0.000002720 6 6 -0.011009092 0.000017185 -0.002581082 7 1 0.000018863 -0.000014856 -0.000130994 8 1 -0.000045734 0.000103553 0.000078342 9 6 0.011003324 -0.000026515 0.002595248 10 1 -0.000040574 -0.000012357 0.000111265 11 1 0.000047100 0.000102742 -0.000074606 12 6 0.000090165 0.000091855 -0.000092850 13 1 0.000002015 0.000001373 -0.000003846 14 6 0.010873045 -0.000159495 0.002621476 15 1 -0.000010091 -0.000014557 0.000023551 16 1 -0.000006033 0.000016569 0.000017682 ------------------------------------------------------------------- Cartesian Forces: Max 0.011009092 RMS 0.003245759 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003314722 RMS 0.001056488 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 --- -0.04174 -0.00019 0.01621 0.01711 0.01739 Eigenvalues --- 0.01857 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02402 0.02424 0.02566 0.02608 Eigenvalues --- 0.02854 0.10577 0.12560 0.13774 0.14440 Eigenvalues --- 0.15077 0.15214 0.15258 0.15347 0.15672 Eigenvalues --- 0.15749 0.15996 0.18772 0.32779 0.33018 Eigenvalues --- 0.33537 0.33757 0.33818 0.34933 0.35818 Eigenvalues --- 0.36472 0.36483 0.36640 0.43573 0.43869 Eigenvalues --- 0.45352 0.461541000.000001000.000001000.00000 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 R7 1 0.37509 -0.37436 -0.21746 -0.21746 0.21711 R10 D4 D14 D6 D12 1 0.21711 0.16480 0.16478 0.16399 0.16397 RFO step: Lambda0=2.396530672D-09 Lambda=-7.50807698D-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)= 0.01561388 RMS(Int)= 0.00039128 Iteration 2 RMS(Cart)= 0.00030241 RMS(Int)= 0.00027172 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027172 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02755 0.00070 0.00000 -0.00027 -0.00027 2.02728 R2 2.03001 0.00065 0.00000 0.00079 0.00080 2.03081 R3 2.61037 0.00116 0.00000 0.00022 0.00013 2.61049 R4 5.26647 -0.00167 0.00000 -0.04279 -0.04287 5.22360 R5 4.15740 -0.00336 0.00000 -0.10032 -0.10040 4.05699 R6 4.74742 -0.00130 0.00000 -0.06338 -0.06354 4.68388 R7 4.90860 -0.00115 0.00000 -0.06848 -0.06849 4.84011 R8 5.37631 -0.00034 0.00000 -0.01823 -0.01793 5.35839 R9 4.74856 -0.00131 0.00000 -0.06360 -0.06376 4.68480 R10 4.90846 -0.00116 0.00000 -0.06848 -0.06849 4.83997 R11 2.03333 0.00000 0.00000 -0.00107 -0.00107 2.03227 R12 2.61027 0.00119 0.00000 -0.00025 -0.00034 2.60993 R13 5.26570 -0.00165 0.00000 -0.04271 -0.04279 5.22291 R14 5.37422 -0.00032 0.00000 -0.01808 -0.01779 5.35643 R15 5.26585 -0.00165 0.00000 -0.04270 -0.04278 5.22307 R16 5.37451 -0.00032 0.00000 -0.01794 -0.01765 5.35686 R17 2.02754 0.00070 0.00000 -0.00021 -0.00020 2.02734 R18 2.03004 0.00064 0.00000 0.00084 0.00085 2.03089 R19 4.15740 -0.00335 0.00000 -0.10060 -0.10068 4.05672 R20 4.74744 -0.00129 0.00000 -0.06437 -0.06453 4.68292 R21 4.90869 -0.00116 0.00000 -0.06880 -0.06881 4.83988 R22 5.26646 -0.00166 0.00000 -0.04285 -0.04293 5.22353 R23 4.74850 -0.00131 0.00000 -0.06455 -0.06471 4.68379 R24 5.37608 -0.00034 0.00000 -0.01837 -0.01808 5.35800 R25 4.90845 -0.00116 0.00000 -0.06877 -0.06878 4.83967 R26 2.02749 0.00071 0.00000 -0.00021 -0.00020 2.02729 R27 2.03004 0.00063 0.00000 0.00084 0.00085 2.03089 R28 2.61025 0.00121 0.00000 -0.00023 -0.00032 2.60993 R29 2.03332 0.00000 0.00000 -0.00107 -0.00107 2.03225 R30 2.61034 0.00118 0.00000 0.00023 0.00014 2.61048 R31 2.02753 0.00069 0.00000 -0.00028 -0.00028 2.02725 R32 2.03005 0.00063 0.00000 0.00078 0.00078 2.03084 A1 2.00722 0.00002 0.00000 -0.00309 -0.00356 2.00366 A2 2.09039 -0.00036 0.00000 -0.00804 -0.00864 2.08175 A3 2.09488 -0.00052 0.00000 -0.01164 -0.01206 2.08282 A4 2.06118 -0.00002 0.00000 0.00282 0.00261 2.06378 A5 2.12896 -0.00007 0.00000 -0.01655 -0.01708 2.11188 A6 2.06119 -0.00001 0.00000 0.00288 0.00266 2.06385 A7 2.09030 -0.00034 0.00000 -0.00795 -0.00855 2.08176 A8 2.09500 -0.00054 0.00000 -0.01166 -0.01207 2.08293 A9 2.00722 0.00002 0.00000 -0.00308 -0.00354 2.00368 A10 2.00717 0.00003 0.00000 -0.00306 -0.00352 2.00365 A11 2.09034 -0.00036 0.00000 -0.00798 -0.00858 2.08177 A12 2.09503 -0.00053 0.00000 -0.01165 -0.01207 2.08296 A13 2.06127 -0.00002 0.00000 0.00287 0.00266 2.06393 A14 2.12877 -0.00006 0.00000 -0.01653 -0.01706 2.11170 A15 2.06128 -0.00002 0.00000 0.00281 0.00260 2.06388 A16 2.09044 -0.00037 0.00000 -0.00807 -0.00867 2.08178 A17 2.09503 -0.00053 0.00000 -0.01167 -0.01209 2.08294 A18 2.00711 0.00004 0.00000 -0.00306 -0.00353 2.00359 D1 -2.92632 0.00105 0.00000 0.02111 0.02096 -2.90535 D2 0.48902 0.00147 0.00000 0.06618 0.06586 0.55489 D3 -0.25135 -0.00104 0.00000 -0.03480 -0.03463 -0.28598 D4 -3.11920 -0.00061 0.00000 0.01027 0.01027 -3.10892 D5 -0.48892 -0.00147 0.00000 -0.06614 -0.06583 -0.55475 D6 3.11921 0.00061 0.00000 -0.01042 -0.01042 3.10879 D7 2.92642 -0.00104 0.00000 -0.02106 -0.02092 2.90551 D8 0.25137 0.00104 0.00000 0.03466 0.03449 0.28586 D9 2.92645 -0.00104 0.00000 -0.02107 -0.02092 2.90552 D10 -0.48891 -0.00147 0.00000 -0.06613 -0.06581 -0.55472 D11 0.25137 0.00104 0.00000 0.03466 0.03448 0.28586 D12 3.11921 0.00060 0.00000 -0.01040 -0.01041 3.10880 D13 0.48894 0.00148 0.00000 0.06620 0.06588 0.55482 D14 -3.11907 -0.00061 0.00000 0.01021 0.01021 -3.10886 D15 -2.92641 0.00105 0.00000 0.02115 0.02100 -2.90541 D16 -0.25124 -0.00104 0.00000 -0.03484 -0.03467 -0.28591 Item Value Threshold Converged? Maximum Force 0.003356 0.000450 NO RMS Force 0.001071 0.000300 NO Maximum Displacement 0.048251 0.001800 NO RMS Displacement 0.015708 0.001200 NO Predicted change in Energy=-2.254581D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.044774 1.202309 0.246188 2 1 0 0.887567 1.267142 1.305415 3 1 0 1.345411 2.121701 -0.222028 4 6 0 1.443267 0.000056 -0.305261 5 1 0 1.808167 0.000215 -1.316893 6 6 0 1.044985 -1.202094 0.245819 7 1 0 0.887653 -1.267133 1.305046 8 1 0 1.345568 -2.121454 -0.222595 9 6 0 -1.044692 -1.202178 -0.245779 10 1 0 -0.886843 -1.267106 -1.304909 11 1 0 -1.345279 -2.121658 0.222399 12 6 0 -1.443486 -0.000158 0.305212 13 1 0 -1.808864 -0.000074 1.316663 14 6 0 -1.044884 1.202101 -0.246130 15 1 0 -0.887141 1.266892 -1.305264 16 1 0 -1.345730 2.121566 0.221839 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072790 0.000000 3 H 1.074658 1.809136 0.000000 4 C 1.381414 2.123343 2.125530 0.000000 5 H 2.114479 3.054358 2.431784 1.075431 0.000000 6 C 2.404403 2.691588 3.369978 1.381117 2.114253 7 H 2.691470 2.534275 3.745089 2.123102 3.054190 8 H 3.370109 3.745285 4.243155 2.125367 2.431659 9 C 3.223269 3.498195 4.094060 2.763847 3.275949 10 H 3.497865 4.047805 4.199952 2.834503 2.978141 11 H 4.094103 4.200296 5.044147 3.543457 4.100730 12 C 2.764209 2.835536 3.543757 2.950597 3.633796 13 H 3.276415 2.979380 4.101091 3.634143 4.474207 14 C 2.146869 2.479090 2.561201 2.763929 3.275815 15 H 2.478603 3.156775 2.624573 2.834728 2.978136 16 H 2.561277 2.625223 2.727500 3.543607 4.100598 6 7 8 9 10 6 C 0.000000 7 H 1.072821 0.000000 8 H 1.074702 1.809209 0.000000 9 C 2.146723 2.478555 2.561045 0.000000 10 H 2.478092 3.156058 2.623924 1.072794 0.000000 11 H 2.561153 2.624562 2.727394 1.074703 1.809169 12 C 2.764176 2.835332 3.543629 1.381116 2.123087 13 H 3.276585 2.979392 4.101220 2.114294 3.054199 14 C 3.223308 3.498280 4.093999 2.404279 2.691276 15 H 3.497837 4.047826 4.199768 2.691401 2.533998 16 H 4.094241 4.200550 5.044188 3.369951 3.744948 11 12 13 14 15 11 H 0.000000 12 C 2.125386 0.000000 13 H 2.431757 1.075423 0.000000 14 C 3.370034 1.381408 2.114524 0.000000 15 H 3.745120 2.123339 3.054387 1.072775 0.000000 16 H 4.243224 2.125610 2.431973 1.074672 1.809093 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 1.042769 1.202282 0.254623 2 1 0 0.877008 1.267118 1.312544 3 1 0 1.347198 2.121667 -0.211149 4 6 0 1.445681 0.000020 -0.293587 5 1 0 1.818744 0.000170 -1.302237 6 6 0 1.042933 -1.202122 0.254258 7 1 0 0.877046 -1.267156 1.312178 8 1 0 1.347274 -2.121488 -0.211711 9 6 0 -1.042703 -1.202164 -0.254212 10 1 0 -0.876301 -1.267095 -1.312031 11 1 0 -1.347082 -2.121637 0.211522 12 6 0 -1.445912 -0.000135 0.293537 13 1 0 -1.819452 -0.000043 1.302003 14 6 0 -1.042842 1.202115 -0.254567 15 1 0 -0.876544 1.266903 -1.312391 16 1 0 -1.347443 2.121587 0.210956 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6074397 3.7389334 2.3676152 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 228.9389360087 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) = -231.616932278 A.U. after 12 cycles Convg = 0.5904D-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 -0.006759242 0.003045326 -0.001293942 2 1 -0.000775799 0.000463602 0.000261197 3 1 -0.000753475 0.000756703 0.000412194 4 6 -0.004453888 0.000160915 -0.001935033 5 1 0.000453007 0.000006527 -0.000232333 6 6 -0.006706671 -0.003229744 -0.001137036 7 1 -0.000762370 -0.000474106 0.000238641 8 1 -0.000767864 -0.000729353 0.000426507 9 6 0.006701702 -0.003261839 0.001152079 10 1 0.000743305 -0.000474434 -0.000257938 11 1 0.000769556 -0.000729132 -0.000423610 12 6 0.004490858 0.000161804 0.001937747 13 1 -0.000451691 0.000007343 0.000233577 14 6 0.006768544 0.003093452 0.001300061 15 1 0.000752855 0.000460665 -0.000273023 16 1 0.000751175 0.000742270 -0.000409088 ------------------------------------------------------------------- Cartesian Forces: Max 0.006768544 RMS 0.002432467 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004818594 RMS 0.001655400 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 --- -0.04140 0.00235 0.01616 0.01717 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02187 0.02366 Eigenvalues --- 0.02432 0.02483 0.02658 0.02709 0.02726 Eigenvalues --- 0.03051 0.10188 0.12842 0.13693 0.14335 Eigenvalues --- 0.14865 0.15013 0.15322 0.15327 0.15564 Eigenvalues --- 0.15676 0.15944 0.18873 0.32626 0.32871 Eigenvalues --- 0.33408 0.33597 0.33779 0.34847 0.35775 Eigenvalues --- 0.36469 0.36483 0.36630 0.43821 0.43970 Eigenvalues --- 0.45432 0.460421000.000001000.000001000.00000 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 R7 1 0.37645 -0.37541 -0.21814 -0.21813 0.21807 R10 D4 D14 D6 D12 1 0.21806 0.16233 0.16230 0.16160 0.16157 RFO step: Lambda0=6.733936672D-09 Lambda=-5.28168608D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.381 Iteration 1 RMS(Cart)= 0.02231749 RMS(Int)= 0.00013854 Iteration 2 RMS(Cart)= 0.00007645 RMS(Int)= 0.00002794 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002794 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02728 0.00082 0.00000 0.00059 0.00058 2.02786 R2 2.03081 0.00109 0.00000 0.00202 0.00202 2.03283 R3 2.61049 0.00463 0.00000 0.01039 0.01035 2.62084 R4 5.22360 -0.00203 0.00000 -0.07613 -0.07610 5.14749 R5 4.05699 -0.00313 0.00000 -0.09139 -0.09147 3.96552 R6 4.68388 -0.00106 0.00000 -0.04762 -0.04763 4.63625 R7 4.84011 -0.00146 0.00000 -0.08912 -0.08913 4.75098 R8 5.35839 0.00045 0.00000 -0.03795 -0.03791 5.32047 R9 4.68480 -0.00107 0.00000 -0.04797 -0.04797 4.63683 R10 4.83997 -0.00147 0.00000 -0.08908 -0.08909 4.75088 R11 2.03227 0.00037 0.00000 0.00024 0.00024 2.03250 R12 2.60993 0.00481 0.00000 0.01044 0.01040 2.62033 R13 5.22291 -0.00198 0.00000 -0.07637 -0.07635 5.14657 R14 5.35643 0.00048 0.00000 -0.03797 -0.03794 5.31850 R15 5.22307 -0.00202 0.00000 -0.07594 -0.07591 5.14716 R16 5.35686 0.00047 0.00000 -0.03739 -0.03736 5.31950 R17 2.02734 0.00077 0.00000 0.00053 0.00052 2.02786 R18 2.03089 0.00106 0.00000 0.00200 0.00201 2.03290 R19 4.05672 -0.00311 0.00000 -0.09174 -0.09182 3.96489 R20 4.68292 -0.00101 0.00000 -0.04763 -0.04763 4.63529 R21 4.83988 -0.00148 0.00000 -0.08998 -0.09000 4.74988 R22 5.22353 -0.00200 0.00000 -0.07661 -0.07658 5.14695 R23 4.68379 -0.00102 0.00000 -0.04794 -0.04795 4.63584 R24 5.35800 0.00046 0.00000 -0.03854 -0.03850 5.31950 R25 4.83967 -0.00148 0.00000 -0.08992 -0.08993 4.74975 R26 2.02729 0.00078 0.00000 0.00054 0.00053 2.02782 R27 2.03089 0.00106 0.00000 0.00200 0.00201 2.03290 R28 2.60993 0.00482 0.00000 0.01045 0.01041 2.62034 R29 2.03225 0.00037 0.00000 0.00024 0.00024 2.03249 R30 2.61048 0.00464 0.00000 0.01040 0.01037 2.62085 R31 2.02725 0.00082 0.00000 0.00059 0.00058 2.02783 R32 2.03084 0.00107 0.00000 0.00201 0.00201 2.03285 A1 2.00366 -0.00071 0.00000 -0.00671 -0.00673 1.99693 A2 2.08175 -0.00005 0.00000 -0.00005 -0.00008 2.08167 A3 2.08282 0.00072 0.00000 -0.00003 -0.00006 2.08276 A4 2.06378 -0.00117 0.00000 -0.00307 -0.00308 2.06070 A5 2.11188 0.00277 0.00000 0.00304 0.00302 2.11490 A6 2.06385 -0.00117 0.00000 -0.00295 -0.00296 2.06088 A7 2.08176 -0.00002 0.00000 0.00010 0.00007 2.08182 A8 2.08293 0.00072 0.00000 -0.00003 -0.00005 2.08288 A9 2.00368 -0.00071 0.00000 -0.00677 -0.00679 1.99689 A10 2.00365 -0.00071 0.00000 -0.00675 -0.00677 1.99687 A11 2.08177 -0.00003 0.00000 0.00008 0.00005 2.08182 A12 2.08296 0.00072 0.00000 -0.00003 -0.00005 2.08291 A13 2.06393 -0.00117 0.00000 -0.00297 -0.00298 2.06094 A14 2.11170 0.00278 0.00000 0.00308 0.00307 2.11477 A15 2.06388 -0.00118 0.00000 -0.00309 -0.00310 2.06077 A16 2.08178 -0.00006 0.00000 -0.00007 -0.00011 2.08167 A17 2.08294 0.00072 0.00000 -0.00007 -0.00010 2.08284 A18 2.00359 -0.00069 0.00000 -0.00667 -0.00670 1.99689 D1 -2.90535 0.00038 0.00000 0.00952 0.00951 -2.89585 D2 0.55489 -0.00091 0.00000 0.02067 0.02062 0.57551 D3 -0.28598 0.00011 0.00000 -0.00670 -0.00669 -0.29267 D4 -3.10892 -0.00118 0.00000 0.00445 0.00443 -3.10450 D5 -0.55475 0.00094 0.00000 -0.02058 -0.02053 -0.57528 D6 3.10879 0.00119 0.00000 -0.00453 -0.00450 3.10429 D7 2.90551 -0.00035 0.00000 -0.00941 -0.00939 2.89611 D8 0.28586 -0.00011 0.00000 0.00665 0.00663 0.29249 D9 2.90552 -0.00035 0.00000 -0.00940 -0.00938 2.89614 D10 -0.55472 0.00094 0.00000 -0.02056 -0.02051 -0.57523 D11 0.28586 -0.00011 0.00000 0.00665 0.00664 0.29249 D12 3.10880 0.00118 0.00000 -0.00451 -0.00449 3.10431 D13 0.55482 -0.00091 0.00000 0.02067 0.02062 0.57544 D14 -3.10886 -0.00118 0.00000 0.00439 0.00437 -3.10449 D15 -2.90541 0.00038 0.00000 0.00953 0.00952 -2.89589 D16 -0.28591 0.00011 0.00000 -0.00675 -0.00673 -0.29264 Item Value Threshold Converged? Maximum Force 0.004819 0.000450 NO RMS Force 0.001655 0.000300 NO Maximum Displacement 0.053176 0.001800 NO RMS Displacement 0.022352 0.001200 NO Predicted change in Energy=-1.867219D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.019531 1.208151 0.247669 2 1 0 0.875956 1.279579 1.308716 3 1 0 1.320116 2.127432 -0.223249 4 6 0 1.420988 -0.000001 -0.302485 5 1 0 1.780310 0.000064 -1.316243 6 6 0 1.019557 -1.207869 0.247627 7 1 0 0.875730 -1.279332 1.308636 8 1 0 1.319888 -2.127281 -0.223281 9 6 0 -1.019289 -1.207973 -0.247616 10 1 0 -0.875125 -1.279327 -1.308566 11 1 0 -1.319573 -2.127489 0.223120 12 6 0 -1.421103 -0.000210 0.302460 13 1 0 -1.780724 -0.000215 1.316106 14 6 0 -1.019640 1.207965 -0.247641 15 1 0 -0.875733 1.279346 -1.308632 16 1 0 -1.320415 2.127285 0.223102 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.073096 0.000000 3 H 1.075729 1.806392 0.000000 4 C 1.386891 2.128462 2.131296 0.000000 5 H 2.117566 3.057029 2.435593 1.075555 0.000000 6 C 2.416020 2.708122 3.381759 1.386620 2.117436 7 H 2.708117 2.558910 3.761674 2.128310 3.056977 8 H 3.381880 3.761752 4.254713 2.131153 2.435600 9 C 3.199961 3.493141 4.074105 2.723446 3.230955 10 H 3.492726 4.057640 4.195593 2.814429 2.947581 11 H 4.074126 4.196067 5.027082 3.509009 4.062684 12 C 2.723937 2.815473 3.509632 2.905760 3.587373 13 H 3.231584 2.948877 4.063460 3.587589 4.428344 14 C 2.098464 2.453703 2.514055 2.723757 3.231201 15 H 2.453400 3.149432 2.592115 2.814958 2.948082 16 H 2.514112 2.592530 2.677991 3.509541 4.063146 6 7 8 9 10 6 C 0.000000 7 H 1.073095 0.000000 8 H 1.075766 1.806395 0.000000 9 C 2.098132 2.453183 2.513457 0.000000 10 H 2.452888 3.148847 2.591321 1.073074 0.000000 11 H 2.513530 2.591731 2.676944 1.075766 1.806371 12 C 2.723649 2.814957 3.509111 1.386625 2.128294 13 H 3.231354 2.948380 4.062993 2.117473 3.056982 14 C 3.199979 3.493003 4.074046 2.415938 2.707964 15 H 3.492893 4.057653 4.195694 2.707973 2.558674 16 H 4.074227 4.196008 5.027106 3.381745 3.761555 11 12 13 14 15 11 H 0.000000 12 C 2.131177 0.000000 13 H 2.435687 1.075549 0.000000 14 C 3.381838 1.386893 2.117605 0.000000 15 H 3.761620 2.128453 3.057047 1.073083 0.000000 16 H 4.254774 2.131355 2.435734 1.075739 1.806364 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 1.017733 1.208108 0.255058 2 1 0 0.866471 1.279542 1.315035 3 1 0 1.321756 2.127378 -0.213670 4 6 0 1.423129 -0.000058 -0.292169 5 1 0 1.789793 -0.000008 -1.303295 6 6 0 1.017679 -1.207912 0.255020 7 1 0 0.866160 -1.279368 1.314958 8 1 0 1.321386 -2.127335 -0.213697 9 6 0 -1.017522 -1.207949 -0.254994 10 1 0 -0.865671 -1.279310 -1.314870 11 1 0 -1.321242 -2.127454 0.213554 12 6 0 -1.423274 -0.000172 0.292152 13 1 0 -1.790236 -0.000163 1.303163 14 6 0 -1.017792 1.207989 -0.255026 15 1 0 -0.866194 1.279363 -1.314946 16 1 0 -1.321943 2.127320 0.213522 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5686213 3.8697796 2.4094358 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 229.8861539893 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) = -231.618421158 A.U. after 10 cycles Convg = 0.6780D-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 -0.004392573 -0.000950047 -0.003288806 2 1 -0.000855598 0.000041247 0.000311759 3 1 -0.000039035 -0.000216148 0.000365318 4 6 -0.001480912 0.000173668 0.000739873 5 1 0.000340655 -0.000005583 -0.000172805 6 6 -0.004369170 0.000751945 -0.003206394 7 1 -0.000839520 -0.000036272 0.000312918 8 1 -0.000030133 0.000241027 0.000379675 9 6 0.004364815 0.000737134 0.003222111 10 1 0.000826252 -0.000037865 -0.000328280 11 1 0.000031381 0.000241718 -0.000377708 12 6 0.001508704 0.000173485 -0.000744984 13 1 -0.000340094 -0.000004971 0.000174238 14 6 0.004395903 -0.000924804 0.003298318 15 1 0.000840683 0.000040900 -0.000322102 16 1 0.000038643 -0.000225434 -0.000363132 ------------------------------------------------------------------- Cartesian Forces: Max 0.004395903 RMS 0.001657802 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001409453 RMS 0.000614502 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 --- -0.04133 0.00236 0.01615 0.01720 0.01742 Eigenvalues --- 0.01955 0.02065 0.02107 0.02191 0.02425 Eigenvalues --- 0.02440 0.02500 0.02684 0.02740 0.02878 Eigenvalues --- 0.03034 0.10126 0.12864 0.13625 0.14267 Eigenvalues --- 0.14859 0.15000 0.15316 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18926 0.32554 0.32726 Eigenvalues --- 0.33128 0.33318 0.33716 0.34787 0.35739 Eigenvalues --- 0.36462 0.36483 0.36594 0.43890 0.44204 Eigenvalues --- 0.45353 0.459991000.000001000.000001000.00000 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 R7 1 0.37635 -0.37618 -0.21900 -0.21899 0.21819 R10 D4 D14 D6 D12 1 0.21819 0.16176 0.16173 0.16093 0.16090 RFO step: Lambda0=4.353620433D-09 Lambda=-2.87460630D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.01831563 RMS(Int)= 0.00020689 Iteration 2 RMS(Cart)= 0.00017115 RMS(Int)= 0.00009813 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009813 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02786 0.00124 0.00000 0.00303 0.00304 2.03090 R2 2.03283 -0.00020 0.00000 -0.00063 -0.00062 2.03221 R3 2.62084 -0.00056 0.00000 -0.00013 -0.00016 2.62068 R4 5.14749 -0.00065 0.00000 -0.04058 -0.04064 5.10686 R5 3.96552 -0.00141 0.00000 -0.09345 -0.09342 3.87210 R6 4.63625 -0.00122 0.00000 -0.09186 -0.09194 4.54432 R7 4.75098 -0.00026 0.00000 -0.05974 -0.05975 4.69124 R8 5.32047 -0.00062 0.00000 -0.04626 -0.04613 5.27435 R9 4.63683 -0.00123 0.00000 -0.09218 -0.09226 4.54456 R10 4.75088 -0.00027 0.00000 -0.05965 -0.05966 4.69121 R11 2.03250 0.00028 0.00000 0.00037 0.00037 2.03288 R12 2.62033 -0.00040 0.00000 -0.00011 -0.00014 2.62019 R13 5.14657 -0.00060 0.00000 -0.04032 -0.04038 5.10619 R14 5.31850 -0.00059 0.00000 -0.04588 -0.04575 5.27275 R15 5.14716 -0.00064 0.00000 -0.04040 -0.04046 5.10670 R16 5.31950 -0.00061 0.00000 -0.04572 -0.04559 5.27391 R17 2.02786 0.00122 0.00000 0.00303 0.00303 2.03089 R18 2.03290 -0.00023 0.00000 -0.00067 -0.00067 2.03223 R19 3.96489 -0.00141 0.00000 -0.09324 -0.09322 3.87168 R20 4.63529 -0.00119 0.00000 -0.09180 -0.09188 4.54341 R21 4.74988 -0.00027 0.00000 -0.05946 -0.05947 4.69042 R22 5.14695 -0.00061 0.00000 -0.04051 -0.04056 5.10639 R23 4.63584 -0.00120 0.00000 -0.09213 -0.09221 4.54364 R24 5.31950 -0.00060 0.00000 -0.04642 -0.04629 5.27321 R25 4.74975 -0.00027 0.00000 -0.05936 -0.05937 4.69038 R26 2.02782 0.00122 0.00000 0.00304 0.00305 2.03087 R27 2.03290 -0.00023 0.00000 -0.00067 -0.00067 2.03223 R28 2.62034 -0.00040 0.00000 -0.00012 -0.00015 2.62020 R29 2.03249 0.00028 0.00000 0.00038 0.00038 2.03287 R30 2.62085 -0.00056 0.00000 -0.00014 -0.00016 2.62068 R31 2.02783 0.00124 0.00000 0.00305 0.00305 2.03088 R32 2.03285 -0.00021 0.00000 -0.00063 -0.00063 2.03222 A1 1.99693 -0.00027 0.00000 -0.00561 -0.00577 1.99116 A2 2.08167 -0.00011 0.00000 -0.00496 -0.00518 2.07649 A3 2.08276 -0.00004 0.00000 -0.00536 -0.00550 2.07727 A4 2.06070 0.00001 0.00000 0.00191 0.00189 2.06259 A5 2.11490 -0.00004 0.00000 -0.01015 -0.01033 2.10457 A6 2.06088 -0.00001 0.00000 0.00188 0.00185 2.06274 A7 2.08182 -0.00011 0.00000 -0.00498 -0.00520 2.07662 A8 2.08288 -0.00005 0.00000 -0.00533 -0.00547 2.07741 A9 1.99689 -0.00026 0.00000 -0.00558 -0.00574 1.99115 A10 1.99687 -0.00025 0.00000 -0.00558 -0.00573 1.99114 A11 2.08182 -0.00012 0.00000 -0.00498 -0.00521 2.07661 A12 2.08291 -0.00005 0.00000 -0.00534 -0.00548 2.07743 A13 2.06094 -0.00001 0.00000 0.00185 0.00183 2.06277 A14 2.11477 -0.00004 0.00000 -0.01010 -0.01028 2.10449 A15 2.06077 0.00001 0.00000 0.00188 0.00186 2.06263 A16 2.08167 -0.00012 0.00000 -0.00496 -0.00519 2.07648 A17 2.08284 -0.00005 0.00000 -0.00539 -0.00553 2.07731 A18 1.99689 -0.00026 0.00000 -0.00559 -0.00575 1.99114 D1 -2.89585 0.00060 0.00000 0.01878 0.01872 -2.87712 D2 0.57551 0.00073 0.00000 0.04010 0.03999 0.61549 D3 -0.29267 -0.00034 0.00000 -0.01531 -0.01524 -0.30791 D4 -3.10450 -0.00021 0.00000 0.00602 0.00602 -3.09848 D5 -0.57528 -0.00070 0.00000 -0.03997 -0.03985 -0.61513 D6 3.10429 0.00023 0.00000 -0.00594 -0.00594 3.09835 D7 2.89611 -0.00058 0.00000 -0.01865 -0.01859 2.87752 D8 0.29249 0.00036 0.00000 0.01538 0.01532 0.30781 D9 2.89614 -0.00057 0.00000 -0.01866 -0.01860 2.87753 D10 -0.57523 -0.00070 0.00000 -0.04001 -0.03989 -0.61511 D11 0.29249 0.00036 0.00000 0.01540 0.01534 0.30783 D12 3.10431 0.00023 0.00000 -0.00594 -0.00594 3.09837 D13 0.57544 0.00073 0.00000 0.04014 0.04002 0.61546 D14 -3.10449 -0.00021 0.00000 0.00601 0.00602 -3.09847 D15 -2.89589 0.00060 0.00000 0.01879 0.01873 -2.87716 D16 -0.29264 -0.00034 0.00000 -0.01533 -0.01527 -0.30791 Item Value Threshold Converged? Maximum Force 0.001409 0.000450 NO RMS Force 0.000615 0.000300 NO Maximum Displacement 0.041788 0.001800 NO RMS Displacement 0.018337 0.001200 NO Predicted change in Energy=-1.067781D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.997417 1.204541 0.233810 2 1 0 0.856015 1.276321 1.296750 3 1 0 1.308632 2.123234 -0.230551 4 6 0 1.420456 -0.000006 -0.307796 5 1 0 1.794481 0.000030 -1.316432 6 6 0 0.997487 -1.204277 0.233814 7 1 0 0.855718 -1.276002 1.296705 8 1 0 1.308517 -2.123105 -0.230435 9 6 0 -0.997233 -1.204390 -0.233830 10 1 0 -0.855322 -1.276031 -1.296696 11 1 0 -1.308162 -2.123299 0.230323 12 6 0 -1.420480 -0.000215 0.307777 13 1 0 -1.794625 -0.000247 1.316365 14 6 0 -0.997536 1.204373 -0.233811 15 1 0 -0.855996 1.276128 -1.296729 16 1 0 -1.308895 2.123070 0.230459 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074704 0.000000 3 H 1.075399 1.804099 0.000000 4 C 1.386806 2.126540 2.127586 0.000000 5 H 2.118822 3.055873 2.433759 1.075752 0.000000 6 C 2.408818 2.702446 3.374134 1.386547 2.118683 7 H 2.702391 2.552322 3.753991 2.126386 3.055817 8 H 3.374245 3.754084 4.246339 2.127455 2.433773 9 C 3.162319 3.454146 4.048469 2.702079 3.227432 10 H 3.453741 4.021086 4.168257 2.790220 2.941118 11 H 4.048485 4.168734 5.009297 3.499043 4.065387 12 C 2.702432 2.791064 3.499555 2.906863 3.601949 13 H 3.227838 2.942091 4.065996 3.602033 4.451213 14 C 2.049026 2.404879 2.482483 2.702348 3.227672 15 H 2.404748 3.107590 2.557330 2.790832 2.941742 16 H 2.482496 2.557498 2.657814 3.499504 4.065847 6 7 8 9 10 6 C 0.000000 7 H 1.074700 0.000000 8 H 1.075412 1.804097 0.000000 9 C 2.048804 2.404390 2.482042 0.000000 10 H 2.404269 3.106989 2.556686 1.074688 0.000000 11 H 2.482062 2.556845 2.656935 1.075412 1.804083 12 C 2.702185 2.790464 3.499109 1.386548 2.126369 13 H 3.227614 2.941471 4.065539 2.118702 3.055815 14 C 3.162339 3.453880 4.048457 2.408763 2.702287 15 H 3.454037 4.021098 4.168559 2.702345 2.552159 16 H 4.048537 4.168467 5.009318 3.374120 3.753907 11 12 13 14 15 11 H 0.000000 12 C 2.127464 0.000000 13 H 2.433821 1.075748 0.000000 14 C 3.374213 1.386807 2.118846 0.000000 15 H 3.753991 2.126531 3.055882 1.074698 0.000000 16 H 4.246369 2.127620 2.433845 1.075405 1.804087 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 0.991997 1.204511 0.255871 2 1 0 0.827069 1.276295 1.315416 3 1 0 1.313451 2.123196 -0.201477 4 6 0 1.426907 -0.000047 -0.276224 5 1 0 1.823199 -0.000022 -1.276321 6 6 0 0.992006 -1.204307 0.255877 7 1 0 0.826709 -1.276028 1.315365 8 1 0 1.313228 -2.123143 -0.201362 9 6 0 -0.991857 -1.204371 -0.255868 10 1 0 -0.826422 -1.276017 -1.315327 11 1 0 -1.313021 -2.123272 0.201279 12 6 0 -1.426977 -0.000185 0.276224 13 1 0 -1.823386 -0.000206 1.276270 14 6 0 -0.992100 1.204392 -0.255857 15 1 0 -0.827032 1.276143 -1.315376 16 1 0 -1.313652 2.123097 0.201397 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6051779 3.9511256 2.4426751 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 231.0584247273 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) = -231.619104081 A.U. after 10 cycles Convg = 0.4008D-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 -0.002001696 0.001360083 0.001632833 2 1 0.000286679 0.000125047 -0.000507400 3 1 -0.000280612 0.000481473 0.000132605 4 6 -0.002703763 0.000147267 -0.001361200 5 1 0.000097336 -0.000003781 -0.000119640 6 6 -0.001962305 -0.001516804 0.001722377 7 1 0.000306578 -0.000123143 -0.000503759 8 1 -0.000272191 -0.000469687 0.000137144 9 6 0.001958118 -0.001528052 -0.001714055 10 1 -0.000312085 -0.000124824 0.000495002 11 1 0.000272573 -0.000469958 -0.000136169 12 6 0.002720134 0.000148654 0.001358740 13 1 -0.000097499 -0.000003227 0.000120498 14 6 0.002002870 0.001375670 -0.001627216 15 1 -0.000293980 0.000125329 0.000502216 16 1 0.000279843 0.000475953 -0.000131977 ------------------------------------------------------------------- Cartesian Forces: Max 0.002720134 RMS 0.001085011 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002368339 RMS 0.000830726 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 --- -0.04107 0.00391 0.01612 0.01723 0.01741 Eigenvalues --- 0.01989 0.02067 0.02110 0.02203 0.02459 Eigenvalues --- 0.02488 0.02543 0.02748 0.02809 0.02993 Eigenvalues --- 0.03289 0.09743 0.12871 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18860 0.32369 0.32613 Eigenvalues --- 0.33103 0.33327 0.33639 0.34715 0.35722 Eigenvalues --- 0.36469 0.36483 0.36660 0.43860 0.44251 Eigenvalues --- 0.45390 0.459021000.000001000.000001000.00000 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 R7 1 0.37771 -0.37710 -0.21937 -0.21936 0.21893 R10 D4 D14 D6 D12 1 0.21893 0.16045 0.16041 0.15967 0.15963 RFO step: Lambda0=2.981784125D-10 Lambda=-1.09205615D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.02464101 RMS(Int)= 0.00019325 Iteration 2 RMS(Cart)= 0.00012465 RMS(Int)= 0.00003118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03090 -0.00081 0.00000 -0.00345 -0.00344 2.02745 R2 2.03221 0.00069 0.00000 0.00171 0.00172 2.03393 R3 2.62068 0.00223 0.00000 0.00664 0.00667 2.62735 R4 5.10686 -0.00122 0.00000 -0.08841 -0.08842 5.01844 R5 3.87210 -0.00098 0.00000 -0.08787 -0.08778 3.78432 R6 4.54432 0.00036 0.00000 -0.02425 -0.02424 4.52008 R7 4.69124 -0.00070 0.00000 -0.09113 -0.09114 4.60010 R8 5.27435 0.00033 0.00000 -0.03889 -0.03894 5.23541 R9 4.54456 0.00036 0.00000 -0.02455 -0.02454 4.52002 R10 4.69121 -0.00071 0.00000 -0.09108 -0.09109 4.60012 R11 2.03288 0.00015 0.00000 0.00022 0.00022 2.03309 R12 2.62019 0.00236 0.00000 0.00691 0.00694 2.62713 R13 5.10619 -0.00118 0.00000 -0.08813 -0.08813 5.01806 R14 5.27275 0.00035 0.00000 -0.03803 -0.03808 5.23468 R15 5.10670 -0.00122 0.00000 -0.08823 -0.08823 5.01847 R16 5.27391 0.00034 0.00000 -0.03836 -0.03841 5.23550 R17 2.03089 -0.00084 0.00000 -0.00346 -0.00345 2.02744 R18 2.03223 0.00067 0.00000 0.00169 0.00169 2.03393 R19 3.87168 -0.00097 0.00000 -0.08801 -0.08792 3.78376 R20 4.54341 0.00040 0.00000 -0.02412 -0.02411 4.51930 R21 4.69042 -0.00070 0.00000 -0.09080 -0.09081 4.59960 R22 5.10639 -0.00119 0.00000 -0.08837 -0.08838 5.01801 R23 4.54364 0.00040 0.00000 -0.02439 -0.02438 4.51925 R24 5.27321 0.00035 0.00000 -0.03859 -0.03863 5.23458 R25 4.69038 -0.00070 0.00000 -0.09075 -0.09076 4.59962 R26 2.03087 -0.00083 0.00000 -0.00344 -0.00343 2.02744 R27 2.03223 0.00067 0.00000 0.00169 0.00169 2.03393 R28 2.62020 0.00237 0.00000 0.00691 0.00694 2.62714 R29 2.03287 0.00015 0.00000 0.00022 0.00022 2.03309 R30 2.62068 0.00223 0.00000 0.00664 0.00667 2.62735 R31 2.03088 -0.00081 0.00000 -0.00344 -0.00343 2.02746 R32 2.03222 0.00068 0.00000 0.00170 0.00171 2.03393 A1 1.99116 -0.00027 0.00000 -0.00552 -0.00557 1.98559 A2 2.07649 0.00002 0.00000 -0.00144 -0.00146 2.07503 A3 2.07727 0.00035 0.00000 -0.00139 -0.00144 2.07583 A4 2.06259 -0.00047 0.00000 -0.00013 -0.00016 2.06243 A5 2.10457 0.00123 0.00000 -0.00221 -0.00219 2.10238 A6 2.06274 -0.00048 0.00000 -0.00021 -0.00024 2.06250 A7 2.07662 0.00002 0.00000 -0.00156 -0.00159 2.07504 A8 2.07741 0.00034 0.00000 -0.00149 -0.00154 2.07587 A9 1.99115 -0.00027 0.00000 -0.00553 -0.00559 1.98556 A10 1.99114 -0.00026 0.00000 -0.00553 -0.00558 1.98556 A11 2.07661 0.00002 0.00000 -0.00155 -0.00158 2.07504 A12 2.07743 0.00034 0.00000 -0.00149 -0.00155 2.07588 A13 2.06277 -0.00048 0.00000 -0.00024 -0.00027 2.06251 A14 2.10449 0.00123 0.00000 -0.00213 -0.00212 2.10237 A15 2.06263 -0.00047 0.00000 -0.00017 -0.00020 2.06244 A16 2.07648 0.00001 0.00000 -0.00143 -0.00146 2.07503 A17 2.07731 0.00035 0.00000 -0.00142 -0.00147 2.07584 A18 1.99114 -0.00027 0.00000 -0.00550 -0.00556 1.98558 D1 -2.87712 0.00002 0.00000 0.00693 0.00694 -2.87019 D2 0.61549 -0.00077 0.00000 0.01506 0.01509 0.63058 D3 -0.30791 0.00011 0.00000 -0.01053 -0.01054 -0.31845 D4 -3.09848 -0.00069 0.00000 -0.00240 -0.00238 -3.10086 D5 -0.61513 0.00079 0.00000 -0.01521 -0.01524 -0.63037 D6 3.09835 0.00070 0.00000 0.00272 0.00271 3.10105 D7 2.87752 0.00000 0.00000 -0.00710 -0.00711 2.87041 D8 0.30781 -0.00010 0.00000 0.01084 0.01084 0.31865 D9 2.87753 0.00000 0.00000 -0.00711 -0.00711 2.87042 D10 -0.61511 0.00079 0.00000 -0.01520 -0.01523 -0.63035 D11 0.30783 -0.00010 0.00000 0.01082 0.01082 0.31866 D12 3.09837 0.00070 0.00000 0.00272 0.00270 3.10108 D13 0.61546 -0.00077 0.00000 0.01507 0.01510 0.63056 D14 -3.09847 -0.00069 0.00000 -0.00243 -0.00241 -3.10089 D15 -2.87716 0.00002 0.00000 0.00696 0.00697 -2.87019 D16 -0.30791 0.00011 0.00000 -0.01054 -0.01054 -0.31845 Item Value Threshold Converged? Maximum Force 0.002368 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.077401 0.001800 NO RMS Displacement 0.024695 0.001200 NO Predicted change in Energy=-5.548897D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.971578 1.206883 0.241848 2 1 0 0.850854 1.280112 1.305400 3 1 0 1.282177 2.126219 -0.223756 4 6 0 1.393137 0.000040 -0.304821 5 1 0 1.753776 0.000061 -1.318442 6 6 0 0.971599 -1.206680 0.241841 7 1 0 0.850682 -1.279822 1.305367 8 1 0 1.282309 -2.126063 -0.223597 9 6 0 -0.971371 -1.206821 -0.241889 10 1 0 -0.850473 -1.279926 -1.305420 11 1 0 -1.281937 -2.126258 0.223537 12 6 0 -1.393060 -0.000167 0.304809 13 1 0 -1.753666 -0.000204 1.318440 14 6 0 -0.971697 1.206738 -0.241879 15 1 0 -0.851019 1.279978 -1.305435 16 1 0 -1.282415 2.126037 0.223722 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.072883 0.000000 3 H 1.076308 1.800071 0.000000 4 C 1.390335 2.127314 2.130616 0.000000 5 H 2.121971 3.055870 2.437476 1.075866 0.000000 6 C 2.413563 2.707373 3.379565 1.390218 2.121911 7 H 2.707284 2.559933 3.758394 2.127207 3.055823 8 H 3.379604 3.758459 4.252282 2.130538 2.437492 9 C 3.136083 3.449556 4.023427 2.655442 3.168905 10 H 3.449366 4.032949 4.161733 2.770072 2.901836 11 H 4.023493 4.162040 4.985812 3.457793 4.014286 12 C 2.655644 2.770459 3.458004 2.852112 3.540836 13 H 3.169079 2.902224 4.014523 3.540812 4.388086 14 C 2.002575 2.391892 2.434281 2.655658 3.169110 15 H 2.391921 3.116541 2.537061 2.770507 2.902295 16 H 2.434267 2.537016 2.603339 3.458006 4.014536 6 7 8 9 10 6 C 0.000000 7 H 1.072874 0.000000 8 H 1.076308 1.800044 0.000000 9 C 2.002280 2.391486 2.434012 0.000000 10 H 2.391511 3.116109 2.536740 1.072874 0.000000 11 H 2.434006 2.536706 2.602939 1.076307 1.800041 12 C 2.655419 2.770020 3.457781 1.390221 2.127209 13 H 3.168867 2.901761 4.014262 2.121918 3.055828 14 C 3.136075 3.449350 4.023486 2.413559 2.707270 15 H 3.449560 4.032945 4.162040 2.707357 2.559904 16 H 4.023420 4.161722 4.985806 3.379568 3.758381 11 12 13 14 15 11 H 0.000000 12 C 2.130544 0.000000 13 H 2.437508 1.075865 0.000000 14 C 3.379605 1.390336 2.121976 0.000000 15 H 3.758443 2.127314 3.055873 1.072883 0.000000 16 H 4.252295 2.130624 2.437496 1.076309 1.800067 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 0.967667 1.206757 0.257533 2 1 0 0.829778 1.280005 1.318994 3 1 0 1.285871 2.126050 -0.202993 4 6 0 1.397851 -0.000144 -0.282248 5 1 0 1.774827 -0.000174 -1.289907 6 6 0 0.967376 -1.206807 0.257532 7 1 0 0.829275 -1.279928 1.318965 8 1 0 1.285450 -2.126232 -0.202821 9 6 0 -0.967521 -1.206698 -0.257539 10 1 0 -0.829459 -1.279823 -1.318977 11 1 0 -1.285689 -2.126093 0.202808 12 6 0 -1.397835 0.000013 0.282268 13 1 0 -1.774778 0.000027 1.289938 14 6 0 -0.967534 1.206861 -0.257541 15 1 0 -0.829672 1.280080 -1.319008 16 1 0 -1.285619 2.126202 0.202975 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800537 4.1006492 2.4973923 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 232.3807004446 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) = -231.619104919 A.U. after 11 cycles Convg = 0.6666D-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 0.001490645 -0.000630476 -0.003333445 2 1 -0.000784619 -0.000019100 0.001031783 3 1 0.000619982 -0.000206563 0.000247187 4 6 0.003095875 0.000101358 0.000869034 5 1 0.000082927 -0.000001672 0.000097611 6 6 0.001476982 0.000532778 -0.003270395 7 1 -0.000764895 0.000016633 0.001042262 8 1 0.000620480 0.000206733 0.000244933 9 6 -0.001476624 0.000535645 0.003272938 10 1 0.000766112 0.000017517 -0.001042280 11 1 -0.000620628 0.000206681 -0.000243939 12 6 -0.003098536 0.000100436 -0.000875616 13 1 -0.000082882 -0.000001800 -0.000097091 14 6 -0.001490772 -0.000630460 0.003334778 15 1 0.000786299 -0.000019796 -0.001031374 16 1 -0.000620347 -0.000207912 -0.000246385 ------------------------------------------------------------------- Cartesian Forces: Max 0.003334778 RMS 0.001316821 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001794250 RMS 0.000824205 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 --- -0.04100 0.00257 0.01610 0.01728 0.01744 Eigenvalues --- 0.02012 0.02067 0.02112 0.02205 0.02467 Eigenvalues --- 0.02518 0.02565 0.02782 0.02850 0.03140 Eigenvalues --- 0.03957 0.09832 0.12999 0.13492 0.14130 Eigenvalues --- 0.14720 0.14854 0.15292 0.15322 0.15480 Eigenvalues --- 0.15618 0.15893 0.18969 0.32312 0.32426 Eigenvalues --- 0.32734 0.32917 0.33559 0.34655 0.35645 Eigenvalues --- 0.36474 0.36483 0.36708 0.43872 0.44641 Eigenvalues --- 0.45292 0.458701000.000001000.000001000.00000 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 R7 1 0.37748 -0.37714 0.22077 0.22076 -0.21944 R10 D4 D14 D6 D12 1 -0.21944 -0.15958 -0.15953 -0.15875 -0.15871 RFO step: Lambda0=9.761504612D-09 Lambda=-5.00417697D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01486987 RMS(Int)= 0.00009983 Iteration 2 RMS(Cart)= 0.00008070 RMS(Int)= 0.00003802 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02745 0.00179 0.00000 0.00367 0.00369 2.03114 R2 2.03393 -0.00067 0.00000 -0.00103 -0.00102 2.03291 R3 2.62735 -0.00136 0.00000 -0.00107 -0.00104 2.62631 R4 5.01844 0.00158 0.00000 0.03155 0.03150 5.04994 R5 3.78432 0.00042 0.00000 0.00658 0.00677 3.79109 R6 4.52008 -0.00104 0.00000 -0.03325 -0.03328 4.48680 R7 4.60010 0.00097 0.00000 0.02494 0.02492 4.62501 R8 5.23541 -0.00034 0.00000 -0.00410 -0.00411 5.23130 R9 4.52002 -0.00104 0.00000 -0.03326 -0.03329 4.48673 R10 4.60012 0.00097 0.00000 0.02492 0.02490 4.62502 R11 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R12 2.62713 -0.00126 0.00000 -0.00097 -0.00094 2.62619 R13 5.01806 0.00160 0.00000 0.03163 0.03158 5.04964 R14 5.23468 -0.00033 0.00000 -0.00392 -0.00392 5.23076 R15 5.01847 0.00158 0.00000 0.03155 0.03151 5.04998 R16 5.23550 -0.00034 0.00000 -0.00408 -0.00408 5.23141 R17 2.02744 0.00178 0.00000 0.00366 0.00368 2.03112 R18 2.03393 -0.00067 0.00000 -0.00102 -0.00101 2.03292 R19 3.78376 0.00041 0.00000 0.00702 0.00720 3.79096 R20 4.51930 -0.00102 0.00000 -0.03248 -0.03251 4.48679 R21 4.59960 0.00096 0.00000 0.02505 0.02503 4.62463 R22 5.01801 0.00160 0.00000 0.03163 0.03159 5.04961 R23 4.51925 -0.00102 0.00000 -0.03250 -0.03253 4.48672 R24 5.23458 -0.00033 0.00000 -0.00393 -0.00393 5.23065 R25 4.59962 0.00096 0.00000 0.02506 0.02503 4.62465 R26 2.02744 0.00178 0.00000 0.00367 0.00368 2.03112 R27 2.03393 -0.00067 0.00000 -0.00102 -0.00101 2.03292 R28 2.62714 -0.00127 0.00000 -0.00098 -0.00095 2.62619 R29 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R30 2.62735 -0.00136 0.00000 -0.00107 -0.00104 2.62631 R31 2.02746 0.00179 0.00000 0.00367 0.00369 2.03114 R32 2.03393 -0.00067 0.00000 -0.00103 -0.00102 2.03291 A1 1.98559 0.00000 0.00000 -0.00041 -0.00041 1.98519 A2 2.07503 -0.00020 0.00000 -0.00160 -0.00162 2.07341 A3 2.07583 0.00002 0.00000 0.00079 0.00078 2.07661 A4 2.06243 0.00034 0.00000 0.00052 0.00052 2.06295 A5 2.10238 -0.00085 0.00000 -0.00164 -0.00165 2.10073 A6 2.06250 0.00033 0.00000 0.00053 0.00053 2.06303 A7 2.07504 -0.00020 0.00000 -0.00156 -0.00157 2.07347 A8 2.07587 0.00001 0.00000 0.00081 0.00079 2.07667 A9 1.98556 0.00000 0.00000 -0.00039 -0.00039 1.98517 A10 1.98556 0.00000 0.00000 -0.00039 -0.00039 1.98517 A11 2.07504 -0.00020 0.00000 -0.00156 -0.00157 2.07346 A12 2.07588 0.00001 0.00000 0.00080 0.00079 2.07667 A13 2.06251 0.00033 0.00000 0.00052 0.00052 2.06303 A14 2.10237 -0.00084 0.00000 -0.00163 -0.00163 2.10074 A15 2.06244 0.00034 0.00000 0.00051 0.00051 2.06295 A16 2.07503 -0.00020 0.00000 -0.00160 -0.00162 2.07341 A17 2.07584 0.00001 0.00000 0.00078 0.00077 2.07661 A18 1.98558 0.00000 0.00000 -0.00040 -0.00040 1.98518 D1 -2.87019 0.00020 0.00000 0.00286 0.00288 -2.86730 D2 0.63058 0.00066 0.00000 0.00456 0.00459 0.63518 D3 -0.31845 -0.00014 0.00000 0.00051 0.00049 -0.31796 D4 -3.10086 0.00032 0.00000 0.00221 0.00220 -3.09866 D5 -0.63037 -0.00065 0.00000 -0.00459 -0.00463 -0.63500 D6 3.10105 -0.00031 0.00000 -0.00239 -0.00238 3.09867 D7 2.87041 -0.00019 0.00000 -0.00289 -0.00291 2.86750 D8 0.31865 0.00015 0.00000 -0.00069 -0.00067 0.31798 D9 2.87042 -0.00019 0.00000 -0.00290 -0.00292 2.86750 D10 -0.63035 -0.00065 0.00000 -0.00462 -0.00465 -0.63500 D11 0.31866 0.00015 0.00000 -0.00069 -0.00067 0.31799 D12 3.10108 -0.00031 0.00000 -0.00241 -0.00240 3.09868 D13 0.63056 0.00066 0.00000 0.00458 0.00461 0.63518 D14 -3.10089 0.00032 0.00000 0.00222 0.00221 -3.09867 D15 -2.87019 0.00020 0.00000 0.00287 0.00289 -2.86730 D16 -0.31845 -0.00014 0.00000 0.00051 0.00049 -0.31797 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.054740 0.001800 NO RMS Displacement 0.014860 0.001200 NO Predicted change in Energy=-2.528418D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.976283 1.205862 0.230035 2 1 0 0.842646 1.278169 1.294074 3 1 0 1.291626 2.125562 -0.230389 4 6 0 1.407140 0.000034 -0.310190 5 1 0 1.782743 -0.000013 -1.318314 6 6 0 0.976370 -1.205652 0.230252 7 1 0 0.842560 -1.277756 1.294272 8 1 0 1.291743 -2.125464 -0.229941 9 6 0 -0.976138 -1.205793 -0.230300 10 1 0 -0.842358 -1.277870 -1.294327 11 1 0 -1.291366 -2.125653 0.229895 12 6 0 -1.407061 -0.000172 0.310165 13 1 0 -1.782629 -0.000280 1.318302 14 6 0 -0.976399 1.205724 -0.230067 15 1 0 -0.842815 1.278055 -1.294112 16 1 0 -1.291871 2.125373 0.230368 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074833 0.000000 3 H 1.075769 1.801013 0.000000 4 C 1.389785 2.127427 2.130160 0.000000 5 H 2.121768 3.056485 2.437795 1.075821 0.000000 6 C 2.411515 2.705359 3.377657 1.389719 2.121759 7 H 2.705336 2.555925 3.756172 2.127392 3.056498 8 H 3.377696 3.756198 4.251026 2.130140 2.437864 9 C 3.136868 3.435369 4.029973 2.672156 3.201423 10 H 3.435122 4.009039 4.155623 2.767997 2.919701 11 H 4.030041 4.156018 4.995653 3.477380 4.045423 12 C 2.672314 2.768286 3.477622 2.881764 3.581451 13 H 3.201671 2.920117 4.045824 3.581425 4.434368 14 C 2.006156 2.374274 2.447457 2.672333 3.201711 15 H 2.374311 3.088606 2.530932 2.768345 2.920206 16 H 2.447452 2.530886 2.624263 3.477633 4.045854 6 7 8 9 10 6 C 0.000000 7 H 1.074823 0.000000 8 H 1.075774 1.801000 0.000000 9 C 2.006090 2.374271 2.447260 0.000000 10 H 2.374306 3.088656 2.530953 1.074824 0.000000 11 H 2.447249 2.530903 2.623719 1.075774 1.800999 12 C 2.672136 2.767938 3.477373 1.389719 2.127392 13 H 3.201383 2.919613 4.045395 2.121758 3.056497 14 C 3.136867 3.435098 4.030047 2.411517 2.705338 15 H 3.435392 4.009039 4.156048 2.705360 2.555925 16 H 4.029969 4.155596 4.995654 3.377658 3.756171 11 12 13 14 15 11 H 0.000000 12 C 2.130141 0.000000 13 H 2.437864 1.075821 0.000000 14 C 3.377698 1.389785 2.121767 0.000000 15 H 3.756198 2.127426 3.056484 1.074834 0.000000 16 H 4.251027 2.130159 2.437795 1.075769 1.801011 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 -0.969620 1.205792 -0.256885 2 1 0 -0.806697 1.278111 -1.316834 3 1 0 -1.297604 2.125469 0.194670 4 6 0 -1.415126 -0.000068 0.271252 5 1 0 -1.818387 -0.000144 1.268635 6 6 0 -0.969534 -1.205723 -0.257106 7 1 0 -0.806428 -1.277813 -1.317033 8 1 0 -1.297413 -2.125557 0.194213 9 6 0 0.969532 -1.205729 0.257112 10 1 0 0.806467 -1.277818 1.317046 11 1 0 1.297394 -2.125566 -0.194216 12 6 0 1.415110 -0.000076 -0.271263 13 1 0 1.818336 -0.000155 -1.268659 14 6 0 0.969632 1.205788 0.256890 15 1 0 0.806751 1.278106 1.316846 16 1 0 1.297616 2.125461 -0.194670 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991203 4.0565330 2.4790399 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 232.0568321517 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) = -231.619249173 A.U. after 12 cycles Convg = 0.5173D-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 0.000546532 0.000101448 0.002012930 2 1 0.000772356 0.000036124 -0.000286988 3 1 0.000091263 0.000183224 -0.000105383 4 6 -0.000727058 0.000044350 -0.000416133 5 1 -0.000042158 -0.000004995 -0.000058344 6 6 0.000555904 -0.000147557 0.002006359 7 1 0.000771246 -0.000034216 -0.000281105 8 1 0.000098798 -0.000178064 -0.000104151 9 6 -0.000556346 -0.000146261 -0.002006278 10 1 -0.000769070 -0.000033964 0.000281943 11 1 -0.000098950 -0.000177839 0.000104285 12 6 0.000724257 0.000044055 0.000413758 13 1 0.000041962 -0.000004971 0.000058844 14 6 -0.000547777 0.000099544 -0.002013626 15 1 -0.000769910 0.000035616 0.000287878 16 1 -0.000091050 0.000183506 0.000106011 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013626 RMS 0.000673375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000925221 RMS 0.000377085 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 --- -0.04095 0.00795 0.01610 0.01726 0.01742 Eigenvalues --- 0.02020 0.02069 0.02112 0.02209 0.02469 Eigenvalues --- 0.02541 0.02569 0.02787 0.02852 0.03154 Eigenvalues --- 0.05365 0.09606 0.13050 0.13461 0.14103 Eigenvalues --- 0.14627 0.14785 0.15216 0.15317 0.15449 Eigenvalues --- 0.15609 0.15849 0.18944 0.32250 0.32482 Eigenvalues --- 0.32946 0.33175 0.33566 0.34654 0.35682 Eigenvalues --- 0.36483 0.36485 0.37592 0.43833 0.45289 Eigenvalues --- 0.45353 0.458471000.000001000.000001000.00000 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 R10 1 0.37810 -0.37775 0.22047 0.22046 -0.21901 R7 D4 D14 D6 D12 1 -0.21901 -0.15981 -0.15975 -0.15890 -0.15886 RFO step: Lambda0=1.353941959D-11 Lambda=-1.58647571D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00752787 RMS(Int)= 0.00002456 Iteration 2 RMS(Cart)= 0.00002440 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000884 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 0.00034 0.00034 2.03325 R3 2.62631 0.00041 0.00000 -0.00080 -0.00080 2.62551 R4 5.04994 -0.00046 0.00000 0.01040 0.01038 5.06033 R5 3.79109 0.00021 0.00000 0.03066 0.03067 3.82176 R6 4.48680 0.00086 0.00000 0.03619 0.03618 4.52297 R7 4.62501 -0.00008 0.00000 0.02323 0.02323 4.64824 R8 5.23130 0.00028 0.00000 0.01757 0.01759 5.24889 R9 4.48673 0.00086 0.00000 0.03627 0.03626 4.52299 R10 4.62502 -0.00008 0.00000 0.02321 0.02321 4.64823 R11 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R12 2.62619 0.00044 0.00000 -0.00079 -0.00079 2.62540 R13 5.04964 -0.00045 0.00000 0.01042 0.01041 5.06006 R14 5.23076 0.00029 0.00000 0.01756 0.01758 5.24833 R15 5.04998 -0.00046 0.00000 0.01034 0.01033 5.06031 R16 5.23141 0.00028 0.00000 0.01742 0.01744 5.24885 R17 2.03112 -0.00092 0.00000 -0.00148 -0.00148 2.02964 R18 2.03292 0.00027 0.00000 0.00033 0.00033 2.03324 R19 3.79096 0.00021 0.00000 0.03051 0.03052 3.82148 R20 4.48679 0.00086 0.00000 0.03584 0.03583 4.52262 R21 4.62463 -0.00008 0.00000 0.02327 0.02327 4.64790 R22 5.04961 -0.00044 0.00000 0.01047 0.01046 5.06007 R23 4.48672 0.00086 0.00000 0.03593 0.03592 4.52264 R24 5.23065 0.00029 0.00000 0.01771 0.01772 5.24837 R25 4.62465 -0.00008 0.00000 0.02324 0.02324 4.64789 R26 2.03112 -0.00092 0.00000 -0.00148 -0.00148 2.02964 R27 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 R28 2.62619 0.00044 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 2.62552 R31 2.03114 -0.00092 0.00000 -0.00149 -0.00149 2.02965 R32 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 A1 1.98519 0.00005 0.00000 0.00152 0.00151 1.98670 A2 2.07341 0.00007 0.00000 0.00144 0.00142 2.07484 A3 2.07661 -0.00006 0.00000 0.00030 0.00030 2.07691 A4 2.06295 -0.00004 0.00000 -0.00026 -0.00027 2.06268 A5 2.10073 0.00016 0.00000 0.00342 0.00340 2.10413 A6 2.06303 -0.00005 0.00000 -0.00028 -0.00029 2.06274 A7 2.07347 0.00006 0.00000 0.00141 0.00139 2.07486 A8 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07695 A9 1.98517 0.00005 0.00000 0.00151 0.00151 1.98668 A10 1.98517 0.00005 0.00000 0.00151 0.00151 1.98668 A11 2.07346 0.00006 0.00000 0.00140 0.00139 2.07485 A12 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07696 A13 2.06303 -0.00005 0.00000 -0.00028 -0.00028 2.06275 A14 2.10074 0.00016 0.00000 0.00341 0.00338 2.10412 A15 2.06295 -0.00004 0.00000 -0.00026 -0.00026 2.06269 A16 2.07341 0.00007 0.00000 0.00143 0.00142 2.07483 A17 2.07661 -0.00006 0.00000 0.00031 0.00031 2.07692 A18 1.98518 0.00005 0.00000 0.00152 0.00151 1.98670 D1 -2.86730 -0.00008 0.00000 -0.00314 -0.00314 -2.87045 D2 0.63518 -0.00032 0.00000 -0.01192 -0.01193 0.62325 D3 -0.31796 0.00004 0.00000 0.00325 0.00326 -0.31470 D4 -3.09866 -0.00020 0.00000 -0.00553 -0.00553 -3.10419 D5 -0.63500 0.00033 0.00000 0.01188 0.01189 -0.62310 D6 3.09867 0.00020 0.00000 0.00559 0.00559 3.10426 D7 2.86750 0.00009 0.00000 0.00310 0.00310 2.87060 D8 0.31798 -0.00004 0.00000 -0.00320 -0.00320 0.31478 D9 2.86750 0.00009 0.00000 0.00311 0.00311 2.87061 D10 -0.63500 0.00033 0.00000 0.01189 0.01190 -0.62310 D11 0.31799 -0.00004 0.00000 -0.00320 -0.00320 0.31479 D12 3.09868 0.00020 0.00000 0.00559 0.00559 3.10427 D13 0.63518 -0.00032 0.00000 -0.01193 -0.01194 0.62324 D14 -3.09867 -0.00020 0.00000 -0.00553 -0.00553 -3.10420 D15 -2.86730 -0.00008 0.00000 -0.00315 -0.00315 -2.87045 D16 -0.31797 0.00004 0.00000 0.00325 0.00326 -0.31471 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.017340 0.001800 NO RMS Displacement 0.007529 0.001200 NO Predicted change in Energy=-8.026441D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983303 1.206658 0.235607 2 1 0 0.851780 1.278573 1.299140 3 1 0 1.298035 2.125871 -0.226624 4 6 0 1.406110 0.000064 -0.308169 5 1 0 1.776996 0.000078 -1.318089 6 6 0 0.983388 -1.206470 0.235655 7 1 0 0.851736 -1.278312 1.299172 8 1 0 1.298203 -2.125714 -0.226452 9 6 0 -0.983154 -1.206610 -0.235694 10 1 0 -0.851481 -1.278415 -1.299210 11 1 0 -1.297836 -2.125909 0.226395 12 6 0 -1.406056 -0.000142 0.308139 13 1 0 -1.776951 -0.000188 1.318056 14 6 0 -0.983416 1.206515 -0.235630 15 1 0 -0.851897 1.278444 -1.299162 16 1 0 -1.298286 2.125684 0.226591 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074045 0.000000 3 H 1.075948 1.801391 0.000000 4 C 1.389362 2.127277 2.130113 0.000000 5 H 2.121263 3.056217 2.437149 1.075870 0.000000 6 C 2.413128 2.706244 3.378934 1.389302 2.121248 7 H 2.706207 2.556885 3.757086 2.127233 3.056214 8 H 3.378959 3.757112 4.251585 2.130083 2.437193 9 C 3.148482 3.449468 4.038481 2.677666 3.200954 10 H 3.449302 4.023768 4.166536 2.777299 2.922977 11 H 4.038525 4.166789 5.002140 3.480926 4.044731 12 C 2.677809 2.777592 3.481093 2.878908 3.574415 13 H 3.201121 2.923322 4.044960 3.574421 4.424907 14 C 2.022386 2.393461 2.459739 2.677801 3.201107 15 H 2.393454 3.107038 2.547680 2.777573 2.923295 16 H 2.459743 2.547693 2.635581 3.481089 4.044948 6 7 8 9 10 6 C 0.000000 7 H 1.074041 0.000000 8 H 1.075947 1.801375 0.000000 9 C 2.022240 2.393277 2.459558 0.000000 10 H 2.393268 3.106854 2.547521 1.074040 0.000000 11 H 2.459561 2.547535 2.635240 1.075947 1.801375 12 C 2.677672 2.777318 3.480928 1.389305 2.127230 13 H 3.200966 2.923005 4.044742 2.121251 3.056214 14 C 3.148479 3.449314 4.038517 2.413125 2.706194 15 H 3.449453 4.023767 4.166764 2.706231 2.556859 16 H 4.038486 4.166559 5.002138 3.378935 3.757073 11 12 13 14 15 11 H 0.000000 12 C 2.130089 0.000000 13 H 2.437204 1.075869 0.000000 14 C 3.378961 1.389363 2.121266 0.000000 15 H 3.757100 2.127273 3.056215 1.074044 0.000000 16 H 4.251593 2.130117 2.437160 1.075948 1.801389 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 0.978091 1.206575 0.256654 2 1 0 0.823796 1.278504 1.317121 3 1 0 1.302738 2.125761 -0.198722 4 6 0 1.412366 -0.000055 -0.277927 5 1 0 1.804826 -0.000074 -1.279662 6 6 0 0.977981 -1.206553 0.256708 7 1 0 0.823546 -1.278381 1.317157 8 1 0 1.302559 -2.125824 -0.198540 9 6 0 -0.978000 -1.206536 -0.256707 10 1 0 -0.823555 -1.278356 -1.317155 11 1 0 -1.302594 -2.125808 0.198529 12 6 0 -1.412371 -0.000032 0.277929 13 1 0 -1.804839 -0.000045 1.279660 14 6 0 -0.978069 1.206589 -0.256653 15 1 0 -0.823765 1.278504 -1.317119 16 1 0 -1.302705 2.125785 0.198708 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886762 4.0301167 2.4696826 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 231.7016593313 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) = -231.619320982 A.U. after 12 cycles Convg = 0.9293D-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 -0.000082600 -0.000276104 -0.000162530 2 1 -0.000038335 0.000010198 0.000129292 3 1 -0.000075413 0.000028597 -0.000038795 4 6 0.000124799 0.000050175 0.000071213 5 1 -0.000041417 -0.000003023 -0.000001511 6 6 -0.000088865 0.000228169 -0.000138801 7 1 -0.000028732 -0.000009792 0.000134160 8 1 -0.000071584 -0.000028352 -0.000040389 9 6 0.000088496 0.000229745 0.000140038 10 1 0.000028293 -0.000010266 -0.000135030 11 1 0.000071575 -0.000027913 0.000040657 12 6 -0.000122878 0.000049388 -0.000072636 13 1 0.000041202 -0.000003033 0.000002147 14 6 0.000081622 -0.000276872 0.000163022 15 1 0.000038295 0.000010582 -0.000130284 16 1 0.000075545 0.000028501 0.000039446 ------------------------------------------------------------------- Cartesian Forces: Max 0.000276872 RMS 0.000105508 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000194464 RMS 0.000074620 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 --- -0.04102 0.00901 0.01611 0.01725 0.01743 Eigenvalues --- 0.02042 0.02068 0.02111 0.02205 0.02461 Eigenvalues --- 0.02548 0.02560 0.02772 0.02838 0.03169 Eigenvalues --- 0.05367 0.09750 0.13068 0.13500 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15320 0.15479 Eigenvalues --- 0.15622 0.15875 0.19019 0.32295 0.32499 Eigenvalues --- 0.32919 0.33139 0.33631 0.34670 0.35681 Eigenvalues --- 0.36483 0.36485 0.37593 0.43860 0.45352 Eigenvalues --- 0.45417 0.458941000.000001000.000001000.00000 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 R10 1 0.37786 -0.37708 -0.21984 -0.21982 0.21970 R7 D4 D14 D6 D12 1 0.21970 0.15984 0.15979 0.15926 0.15922 RFO step: Lambda0=1.956238602D-09 Lambda=-3.29037403D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117119 RMS(Int)= 0.00000082 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.02965 0.00015 0.00000 0.00040 0.00040 2.03005 R2 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R3 2.62551 -0.00019 0.00000 -0.00024 -0.00024 2.62527 R4 5.06033 0.00001 0.00000 -0.00145 -0.00145 5.05887 R5 3.82176 0.00000 0.00000 -0.00311 -0.00311 3.81865 R6 4.52297 0.00001 0.00000 -0.00181 -0.00181 4.52116 R7 4.64824 -0.00006 0.00000 -0.00491 -0.00491 4.64333 R8 5.24889 -0.00006 0.00000 -0.00087 -0.00087 5.24802 R9 4.52299 0.00001 0.00000 -0.00182 -0.00182 4.52116 R10 4.64823 -0.00006 0.00000 -0.00491 -0.00491 4.64333 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 -0.00132 -0.00132 5.05874 R14 5.24833 -0.00005 0.00000 -0.00064 -0.00064 5.24770 R15 5.06031 0.00001 0.00000 -0.00144 -0.00144 5.05887 R16 5.24885 -0.00006 0.00000 -0.00084 -0.00084 5.24801 R17 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R18 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 R19 3.82148 0.00000 0.00000 -0.00293 -0.00293 3.81855 R20 4.52262 0.00002 0.00000 -0.00162 -0.00162 4.52100 R21 4.64790 -0.00006 0.00000 -0.00471 -0.00471 4.64318 R22 5.06007 0.00002 0.00000 -0.00132 -0.00132 5.05875 R23 4.52264 0.00002 0.00000 -0.00163 -0.00163 4.52101 R24 5.24837 -0.00005 0.00000 -0.00066 -0.00066 5.24771 R25 4.64789 -0.00006 0.00000 -0.00471 -0.00471 4.64318 R26 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R27 2.03325 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 2.62552 -0.00019 0.00000 -0.00024 -0.00024 2.62527 R31 2.02965 0.00015 0.00000 0.00041 0.00041 2.03005 R32 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 A1 1.98670 -0.00002 0.00000 -0.00004 -0.00004 1.98666 A2 2.07484 0.00002 0.00000 0.00000 0.00000 2.07484 A3 2.07691 0.00001 0.00000 0.00012 0.00012 2.07703 A4 2.06268 0.00007 0.00000 0.00017 0.00017 2.06285 A5 2.10413 -0.00016 0.00000 -0.00115 -0.00115 2.10298 A6 2.06274 0.00006 0.00000 0.00014 0.00014 2.06289 A7 2.07486 0.00002 0.00000 -0.00001 -0.00001 2.07485 A8 2.07695 0.00000 0.00000 0.00011 0.00011 2.07706 A9 1.98668 -0.00001 0.00000 -0.00003 -0.00003 1.98665 A10 1.98668 -0.00001 0.00000 -0.00003 -0.00003 1.98665 A11 2.07485 0.00002 0.00000 -0.00001 -0.00001 2.07485 A12 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A13 2.06275 0.00006 0.00000 0.00014 0.00014 2.06289 A14 2.10412 -0.00016 0.00000 -0.00114 -0.00115 2.10298 A15 2.06269 0.00007 0.00000 0.00017 0.00017 2.06286 A16 2.07483 0.00003 0.00000 0.00001 0.00001 2.07484 A17 2.07692 0.00000 0.00000 0.00011 0.00011 2.07703 A18 1.98670 -0.00002 0.00000 -0.00004 -0.00004 1.98666 D1 -2.87045 -0.00003 0.00000 -0.00080 -0.00080 -2.87125 D2 0.62325 0.00007 0.00000 0.00181 0.00181 0.62505 D3 -0.31470 -0.00001 0.00000 -0.00068 -0.00068 -0.31538 D4 -3.10419 0.00009 0.00000 0.00193 0.00193 -3.10226 D5 -0.62310 -0.00006 0.00000 -0.00184 -0.00184 -0.62495 D6 3.10426 -0.00008 0.00000 -0.00197 -0.00197 3.10229 D7 2.87060 0.00003 0.00000 0.00076 0.00076 2.87136 D8 0.31478 0.00002 0.00000 0.00064 0.00064 0.31542 D9 2.87061 0.00003 0.00000 0.00076 0.00076 2.87136 D10 -0.62310 -0.00006 0.00000 -0.00185 -0.00185 -0.62495 D11 0.31479 0.00002 0.00000 0.00064 0.00064 0.31542 D12 3.10427 -0.00008 0.00000 -0.00197 -0.00197 3.10230 D13 0.62324 0.00007 0.00000 0.00181 0.00181 0.62505 D14 -3.10420 0.00009 0.00000 0.00194 0.00194 -3.10226 D15 -2.87045 -0.00003 0.00000 -0.00081 -0.00081 -2.87125 D16 -0.31471 -0.00001 0.00000 -0.00067 -0.00067 -0.31538 Item Value Threshold Converged? Maximum Force 0.000194 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.004000 0.001800 NO RMS Displacement 0.001171 0.001200 YES Predicted change in Energy=-1.643824D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982446 1.206154 0.235645 2 1 0 0.851108 1.278035 1.299419 3 1 0 1.295919 2.125790 -0.226764 4 6 0 1.406376 0.000082 -0.308088 5 1 0 1.776308 0.000098 -1.318342 6 6 0 0.982585 -1.205981 0.235684 7 1 0 0.851157 -1.277813 1.299448 8 1 0 1.296162 -2.125622 -0.226646 9 6 0 -0.982349 -1.206121 -0.235725 10 1 0 -0.850909 -1.277923 -1.299489 11 1 0 -1.295793 -2.125812 0.226596 12 6 0 -1.406319 -0.000124 0.308055 13 1 0 -1.776252 -0.000169 1.318309 14 6 0 -0.982563 1.206012 -0.235672 15 1 0 -0.851232 1.277916 -1.299446 16 1 0 -1.296170 2.125602 0.226739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.076019 1.801605 0.000000 4 C 1.389234 2.127337 2.130128 0.000000 5 H 2.121242 3.056435 2.437393 1.075855 0.000000 6 C 2.412135 2.705393 3.378274 1.389199 2.121231 7 H 2.705366 2.555848 3.756547 2.127312 3.056433 8 H 3.378293 3.756571 4.251412 2.130117 2.437422 9 C 3.146693 3.448081 4.036362 2.676970 3.199565 10 H 3.447966 4.022948 4.164718 2.776961 2.921638 11 H 4.036391 4.164890 4.999862 3.479515 4.042787 12 C 2.677041 2.777134 3.479602 2.879389 3.574113 13 H 3.199654 2.921846 4.042918 3.574113 4.424095 14 C 2.020742 2.392497 2.457143 2.677039 3.199652 15 H 2.392494 3.106777 2.545544 2.777128 2.921839 16 H 2.457143 2.545548 2.631462 3.479601 4.042915 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076020 1.801602 0.000000 9 C 2.020691 2.392414 2.457068 0.000000 10 H 2.392412 3.106687 2.545487 1.074256 0.000000 11 H 2.457067 2.545488 2.631285 1.076020 1.801602 12 C 2.676974 2.776968 3.479519 1.389200 2.127310 13 H 3.199569 2.921645 4.042792 2.121232 3.056433 14 C 3.146696 3.447972 4.036391 2.412133 2.705361 15 H 3.448079 4.022950 4.164885 2.705389 2.555839 16 H 4.036365 4.164727 4.999864 3.378273 3.756543 11 12 13 14 15 11 H 0.000000 12 C 2.130117 0.000000 13 H 2.437424 1.075855 0.000000 14 C 3.378292 1.389235 2.121243 0.000000 15 H 3.756567 2.127337 3.056436 1.074259 0.000000 16 H 4.251413 2.130130 2.437397 1.076020 1.801605 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 0.977187 1.206087 0.256777 2 1 0 0.822960 1.277979 1.317473 3 1 0 1.300611 2.125701 -0.198771 4 6 0 1.412659 -0.000014 -0.277693 5 1 0 1.804276 -0.000024 -1.279741 6 6 0 0.977171 -1.206048 0.256822 7 1 0 0.822846 -1.277869 1.317506 8 1 0 1.300580 -2.125710 -0.198642 9 6 0 -0.977148 -1.206064 -0.256822 10 1 0 -0.822819 -1.277878 -1.317506 11 1 0 -1.300541 -2.125734 0.198638 12 6 0 -1.412661 -0.000038 0.277694 13 1 0 -1.804279 -0.000057 1.279741 14 6 0 -0.977209 1.206069 -0.256777 15 1 0 -0.822980 1.277961 -1.317473 16 1 0 -1.300649 2.125680 0.198768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911870 4.0329222 2.4715615 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 231.7569551954 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 = 0.4503D-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 -0.000018818 0.000066242 -0.000029196 2 1 0.000003538 0.000000070 -0.000018485 3 1 0.000006857 -0.000011105 0.000031093 4 6 -0.000054101 0.000023003 -0.000001858 5 1 0.000004171 -0.000001581 0.000007582 6 6 -0.000016298 -0.000088450 -0.000017650 7 1 0.000008378 -0.000000503 -0.000016236 8 1 0.000008353 0.000012481 0.000030572 9 6 0.000015993 -0.000088739 0.000017769 10 1 -0.000008483 -0.000000699 0.000016132 11 1 -0.000008413 0.000012455 -0.000030590 12 6 0.000054955 0.000023106 0.000001619 13 1 -0.000004296 -0.000001512 -0.000007541 14 6 0.000018907 0.000066305 0.000029336 15 1 -0.000003827 0.000000163 0.000018555 16 1 -0.000006918 -0.000011236 -0.000031100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088739 RMS 0.000029300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061828 RMS 0.000022787 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 --- -0.04101 0.00530 0.01611 0.01725 0.01743 Eigenvalues --- 0.02068 0.02097 0.02112 0.02206 0.02463 Eigenvalues --- 0.02558 0.02583 0.02773 0.02838 0.03428 Eigenvalues --- 0.05364 0.09743 0.13090 0.13496 0.14137 Eigenvalues --- 0.14685 0.14836 0.15267 0.15320 0.15473 Eigenvalues --- 0.15619 0.15874 0.19251 0.32303 0.32502 Eigenvalues --- 0.32923 0.33134 0.33775 0.34671 0.35680 Eigenvalues --- 0.36483 0.36485 0.37591 0.43868 0.45347 Eigenvalues --- 0.45658 0.458831000.000001000.000001000.00000 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 R10 1 0.37780 -0.37722 -0.22039 -0.22038 0.21909 R7 D4 D14 D6 D12 1 0.21909 0.16029 0.16024 0.15876 0.15872 RFO step: Lambda0=4.864149708D-11 Lambda=-2.71685224D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026432 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 -0.00007 -0.00007 2.02999 R2 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R3 2.62527 0.00004 0.00000 0.00014 0.00014 2.62542 R4 5.05887 -0.00002 0.00000 -0.00111 -0.00111 5.05777 R5 3.81865 -0.00002 0.00000 -0.00148 -0.00148 3.81717 R6 4.52116 -0.00001 0.00000 -0.00107 -0.00107 4.52009 R7 4.64333 0.00000 0.00000 -0.00060 -0.00060 4.64273 R8 5.24802 0.00001 0.00000 -0.00082 -0.00082 5.24721 R9 4.52116 -0.00001 0.00000 -0.00108 -0.00108 4.52009 R10 4.64333 0.00000 0.00000 -0.00059 -0.00059 4.64273 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 5.05874 -0.00001 0.00000 -0.00103 -0.00103 5.05771 R14 5.24770 0.00001 0.00000 -0.00061 -0.00061 5.24709 R15 5.05887 -0.00002 0.00000 -0.00111 -0.00111 5.05776 R16 5.24801 0.00001 0.00000 -0.00080 -0.00080 5.24721 R17 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R18 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R19 3.81855 -0.00002 0.00000 -0.00145 -0.00145 3.81711 R20 4.52100 -0.00001 0.00000 -0.00099 -0.00099 4.52001 R21 4.64318 0.00001 0.00000 -0.00051 -0.00051 4.64267 R22 5.05875 -0.00001 0.00000 -0.00104 -0.00104 5.05771 R23 4.52101 -0.00001 0.00000 -0.00100 -0.00100 4.52001 R24 5.24771 0.00001 0.00000 -0.00062 -0.00062 5.24709 R25 4.64318 0.00001 0.00000 -0.00052 -0.00052 4.64267 R26 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R27 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R28 2.62521 0.00006 0.00000 0.00019 0.00019 2.62539 R29 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R30 2.62527 0.00004 0.00000 0.00014 0.00014 2.62542 R31 2.03005 -0.00002 0.00000 -0.00007 -0.00007 2.02999 R32 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 A1 1.98666 -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 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A5 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A6 2.06289 -0.00003 0.00000 -0.00008 -0.00008 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 -0.00021 -0.00021 1.98644 A10 1.98665 -0.00001 0.00000 -0.00022 -0.00022 1.98644 A11 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A12 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07705 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 -0.00006 -0.00006 2.06279 A16 2.07484 -0.00002 0.00000 -0.00019 -0.00019 2.07465 A17 2.07703 0.00002 0.00000 0.00001 0.00001 2.07705 A18 1.98666 -0.00001 0.00000 -0.00021 -0.00021 1.98644 D1 -2.87125 0.00001 0.00000 0.00045 0.00045 -2.87079 D2 0.62505 -0.00001 0.00000 0.00031 0.00031 0.62536 D3 -0.31538 0.00000 0.00000 -0.00032 -0.00032 -0.31570 D4 -3.10226 -0.00003 0.00000 -0.00047 -0.00047 -3.10273 D5 -0.62495 0.00002 0.00000 -0.00038 -0.00038 -0.62533 D6 3.10229 0.00003 0.00000 0.00047 0.00047 3.10276 D7 2.87136 -0.00001 0.00000 -0.00053 -0.00053 2.87083 D8 0.31542 0.00000 0.00000 0.00031 0.00031 0.31573 D9 2.87136 -0.00001 0.00000 -0.00053 -0.00053 2.87083 D10 -0.62495 0.00002 0.00000 -0.00038 -0.00038 -0.62532 D11 0.31542 0.00000 0.00000 0.00031 0.00031 0.31573 D12 3.10230 0.00003 0.00000 0.00047 0.00047 3.10276 D13 0.62505 -0.00001 0.00000 0.00031 0.00031 0.62536 D14 -3.10226 -0.00003 0.00000 -0.00047 -0.00047 -3.10273 D15 -2.87125 0.00001 0.00000 0.00046 0.00046 -2.87079 D16 -0.31538 0.00000 0.00000 -0.00032 -0.00032 -0.31570 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000704 0.001800 YES RMS Displacement 0.000264 0.001200 YES Predicted change in Energy=-1.358033D-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) 2.3925 -DE/DX = 0.0 ! ! R7 R(1,16) 2.4571 -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) 2.677 -DE/DX = 0.0 ! ! R16 R(4,15) 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) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.827 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8795 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.005 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1928 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.4919 -DE/DX = 0.0001 ! ! A6 A(5,4,6) 118.1947 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8802 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0068 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8269 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8269 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8801 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0068 -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) 118.8794 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0051 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.827 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.5105 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8129 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.07 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7467 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -35.8068 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 177.7484 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 164.5169 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 18.0721 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) 164.517 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -35.8068 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 18.0723 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 177.7485 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 35.8128 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -177.7466 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -164.5107 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -18.0701 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.982446 1.206154 0.235645 2 1 0 0.851108 1.278035 1.299419 3 1 0 1.295919 2.125790 -0.226764 4 6 0 1.406376 0.000082 -0.308088 5 1 0 1.776308 0.000098 -1.318342 6 6 0 0.982585 -1.205981 0.235684 7 1 0 0.851157 -1.277813 1.299448 8 1 0 1.296162 -2.125622 -0.226646 9 6 0 -0.982349 -1.206121 -0.235725 10 1 0 -0.850909 -1.277923 -1.299489 11 1 0 -1.295793 -2.125812 0.226596 12 6 0 -1.406319 -0.000124 0.308055 13 1 0 -1.776252 -0.000169 1.318309 14 6 0 -0.982563 1.206012 -0.235672 15 1 0 -0.851232 1.277916 -1.299446 16 1 0 -1.296170 2.125602 0.226739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.076019 1.801605 0.000000 4 C 1.389234 2.127337 2.130128 0.000000 5 H 2.121242 3.056435 2.437393 1.075855 0.000000 6 C 2.412135 2.705393 3.378274 1.389199 2.121231 7 H 2.705366 2.555848 3.756547 2.127312 3.056433 8 H 3.378293 3.756571 4.251412 2.130117 2.437422 9 C 3.146693 3.448081 4.036362 2.676970 3.199565 10 H 3.447966 4.022948 4.164718 2.776961 2.921638 11 H 4.036391 4.164890 4.999862 3.479515 4.042787 12 C 2.677041 2.777134 3.479602 2.879389 3.574113 13 H 3.199654 2.921846 4.042918 3.574113 4.424095 14 C 2.020742 2.392497 2.457143 2.677039 3.199652 15 H 2.392494 3.106777 2.545544 2.777128 2.921839 16 H 2.457143 2.545548 2.631462 3.479601 4.042915 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076020 1.801602 0.000000 9 C 2.020691 2.392414 2.457068 0.000000 10 H 2.392412 3.106687 2.545487 1.074256 0.000000 11 H 2.457067 2.545488 2.631285 1.076020 1.801602 12 C 2.676974 2.776968 3.479519 1.389200 2.127310 13 H 3.199569 2.921645 4.042792 2.121232 3.056433 14 C 3.146696 3.447972 4.036391 2.412133 2.705361 15 H 3.448079 4.022950 4.164885 2.705389 2.555839 16 H 4.036365 4.164727 4.999864 3.378273 3.756543 11 12 13 14 15 11 H 0.000000 12 C 2.130117 0.000000 13 H 2.437424 1.075855 0.000000 14 C 3.378292 1.389235 2.121243 0.000000 15 H 3.756567 2.127337 3.056436 1.074259 0.000000 16 H 4.251413 2.130130 2.437397 1.076020 1.801605 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 0.977187 1.206087 0.256777 2 1 0 0.822960 1.277979 1.317473 3 1 0 1.300611 2.125701 -0.198771 4 6 0 1.412659 -0.000014 -0.277693 5 1 0 1.804276 -0.000024 -1.279741 6 6 0 0.977171 -1.206048 0.256822 7 1 0 0.822846 -1.277869 1.317506 8 1 0 1.300580 -2.125710 -0.198642 9 6 0 -0.977148 -1.206064 -0.256822 10 1 0 -0.822819 -1.277878 -1.317506 11 1 0 -1.300541 -2.125734 0.198638 12 6 0 -1.412661 -0.000038 0.277694 13 1 0 -1.804279 -0.000057 1.279741 14 6 0 -0.977209 1.206069 -0.256777 15 1 0 -0.822980 1.277961 -1.317473 16 1 0 -1.300649 2.125680 0.198768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911870 4.0329222 2.4715615 ********************************************************************** 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 1.09162 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 5.373064 0.397084 0.387643 0.438440 -0.042371 -0.112912 2 H 0.397084 0.474367 -0.024066 -0.049728 0.002274 0.000555 3 H 0.387643 -0.024066 0.471785 -0.044494 -0.002378 0.003388 4 C 0.438440 -0.049728 -0.044494 5.303674 0.407697 0.438441 5 H -0.042371 0.002274 -0.002378 0.407697 0.468710 -0.042372 6 C -0.112912 0.000555 0.003388 0.438441 -0.042372 5.373122 7 H 0.000555 0.001855 -0.000042 -0.049729 0.002274 0.397088 8 H 0.003388 -0.000042 -0.000062 -0.044493 -0.002378 0.387645 9 C -0.018474 0.000461 0.000187 -0.055769 0.000216 0.093324 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 -0.055757 -0.006379 0.001082 -0.052594 0.000010 -0.055769 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000216 14 C 0.093354 -0.020982 -0.010559 -0.055757 0.000217 -0.018473 15 H -0.020983 0.000958 -0.000563 -0.006379 0.000397 0.000461 16 H -0.010559 -0.000563 -0.000292 0.001082 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000555 0.003388 -0.018474 0.000461 0.000187 -0.055757 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 -0.049729 -0.044493 -0.055769 -0.006382 0.001082 -0.052594 5 H 0.002274 -0.002378 0.000216 0.000398 -0.000016 0.000010 6 C 0.397088 0.387645 0.093324 -0.020988 -0.010561 -0.055769 7 H 0.474363 -0.024064 -0.020988 0.000958 -0.000563 -0.006381 8 H -0.024064 0.471777 -0.010561 -0.000563 -0.000292 0.001082 9 C -0.020988 -0.010561 5.373123 0.397088 0.387645 0.438441 10 H 0.000958 -0.000563 0.397088 0.474363 -0.024064 -0.049729 11 H -0.000563 -0.000292 0.387645 -0.024064 0.471777 -0.044493 12 C -0.006381 0.001082 0.438441 -0.049729 -0.044493 5.303674 13 H 0.000398 -0.000016 -0.042372 0.002274 -0.002378 0.407697 14 C 0.000461 0.000187 -0.112912 0.000555 0.003388 0.438440 15 H -0.000005 -0.000011 0.000555 0.001855 -0.000042 -0.049728 16 H -0.000011 0.000000 0.003388 -0.000042 -0.000062 -0.044494 13 14 15 16 1 C 0.000217 0.093354 -0.020983 -0.010559 2 H 0.000397 -0.020982 0.000958 -0.000563 3 H -0.000016 -0.010559 -0.000563 -0.000292 4 C 0.000010 -0.055757 -0.006379 0.001082 5 H 0.000004 0.000217 0.000397 -0.000016 6 C 0.000216 -0.018473 0.000461 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042372 -0.112912 0.000555 0.003388 10 H 0.002274 0.000555 0.001855 -0.000042 11 H -0.002378 0.003388 -0.000042 -0.000062 12 C 0.407697 0.438440 -0.049728 -0.044494 13 H 0.468710 -0.042371 0.002273 -0.002378 14 C -0.042371 5.373064 0.397084 0.387643 15 H 0.002273 0.397084 0.474367 -0.024066 16 H -0.002378 0.387643 -0.024066 0.471785 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 -0.433352 7 H 0.223832 8 H 0.218403 9 C -0.433352 10 H 0.223832 11 H 0.218403 12 C -0.225101 13 H 0.207336 14 C -0.433338 15 H 0.223825 16 H 0.218396 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 4 C -0.017764 6 C 0.008882 9 C 0.008882 12 C -0.017765 14 C 0.008883 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9021 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= -0.0001 XZ= -2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= -0.0001 XZ= -2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7224 YYYY= -308.1911 ZZZZ= -86.4995 XXXY= -0.0006 XXXZ= -13.2388 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= -2.6559 ZZZY= 0.0000 XXYY= -111.4998 XXZZ= -73.4723 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= -4.0288 ZZXY= 0.0000 N-N= 2.317569551954D+02 E-N=-1.001854692018D+03 KE= 2.312267037658D+02 1|1|UNPC-CH-LAPTOP-11|FTS|RHF|3-21G|C6H10|GGR07|14-Dec-2009|0||# opt=( ts,modredundant,noeigen) freq rhf/3-21g geom=connectivity||Chair_TS_Op t&freq_deriv||0,1|C,0.982445545,1.206154288,0.2356454657|H,0.851108258 6,1.2780351681,1.2994194053|H,1.2959192509,2.125789861,-0.2267639427|C ,1.4063755305,0.0000824189,-0.3080879039|H,1.7763081316,0.000097924,-1 .318342319|C,0.9825848756,-1.2059807281,0.2356842265|H,0.8511574621,-1 .2778129717,1.299447685|H,1.2961624904,-2.1256216332,-0.2266455518|C,- 0.9823494374,-1.2061205181,-0.2357252734|H,-0.8509094078,-1.2779234162 ,-1.2994889986|H,-1.2957929403,-2.125811501,0.2265957265|C,-1.40631919 3,-0.0001237092,0.30805487|H,-1.7762522236,-0.0001686861,1.3183089177| C,-0.9825628115,1.2060124035,-0.235672211|H,-0.8512319811,1.277915508, -1.2994455455|H,-1.2961695499,2.125601592,0.2267394492||Version=IA32W- G09RevA.02|State=1-A|HF=-231.6193224|RMSD=4.503e-009|RMSF=2.930e-005|D ipole=0.0000028,-0.0000378,-0.0000006|Quadrupole=-4.0862799,2.4695611, 1.6167188,-0.0004758,-1.3846347,-0.0001006|PG=C01 [X(C6H10)]||@ REALITY IS FOR PEOPLE WHO CAN'T FACE SCIENCE FICTION. Job cpu time: 0 days 0 hours 1 minutes 22.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 12:16:43 2009. 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; ----------------------- Chair_TS_Opt&freq_deriv ----------------------- Redundant internal coordinates taken from checkpoint file: C:\Documents and Settings\ggr07\My Documents\Module 3 (Physical)\GJF Input Files\Chair_TS_Opt&freq_deriv.chk Charge = 0 Multiplicity = 1 C,0,0.982445545,1.206154288,0.2356454657 H,0,0.8511082586,1.2780351681,1.2994194053 H,0,1.2959192509,2.125789861,-0.2267639427 C,0,1.4063755305,0.0000824189,-0.3080879039 H,0,1.7763081316,0.000097924,-1.318342319 C,0,0.9825848756,-1.2059807281,0.2356842265 H,0,0.8511574621,-1.2778129717,1.299447685 H,0,1.2961624904,-2.1256216332,-0.2266455518 C,0,-0.9823494374,-1.2061205181,-0.2357252734 H,0,-0.8509094078,-1.2779234162,-1.2994889986 H,0,-1.2957929403,-2.125811501,0.2265957265 C,0,-1.406319193,-0.0001237092,0.30805487 H,0,-1.7762522236,-0.0001686861,1.3183089177 C,0,-0.9825628115,1.2060124035,-0.235672211 H,0,-0.8512319811,1.277915508,-1.2994455455 H,0,-1.2961695499,2.125601592,0.2267394492 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) 2.3925 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.4571 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) 2.677 calculate D2E/DX2 analytically ! ! R16 R(4,15) 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) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(14,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 113.827 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 118.8795 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 119.005 calculate D2E/DX2 analytically ! ! A4 A(1,4,5) 118.1928 calculate D2E/DX2 analytically ! ! A5 A(1,4,6) 120.4919 calculate D2E/DX2 analytically ! ! A6 A(5,4,6) 118.1947 calculate D2E/DX2 analytically ! ! A7 A(4,6,7) 118.8802 calculate D2E/DX2 analytically ! ! A8 A(4,6,8) 119.0068 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8269 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 113.8269 calculate D2E/DX2 analytically ! ! A11 A(10,9,12) 118.8801 calculate D2E/DX2 analytically ! ! A12 A(11,9,12) 119.0068 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) 118.8794 calculate D2E/DX2 analytically ! ! A17 A(12,14,16) 119.0051 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.827 calculate D2E/DX2 analytically ! ! D1 D(2,1,4,5) -164.5105 calculate D2E/DX2 analytically ! ! D2 D(2,1,4,6) 35.8129 calculate D2E/DX2 analytically ! ! D3 D(3,1,4,5) -18.07 calculate D2E/DX2 analytically ! ! D4 D(3,1,4,6) -177.7467 calculate D2E/DX2 analytically ! ! D5 D(1,4,6,7) -35.8068 calculate D2E/DX2 analytically ! ! D6 D(1,4,6,8) 177.7484 calculate D2E/DX2 analytically ! ! D7 D(5,4,6,7) 164.5169 calculate D2E/DX2 analytically ! ! D8 D(5,4,6,8) 18.0721 calculate D2E/DX2 analytically ! ! D9 D(10,9,12,13) 164.517 calculate D2E/DX2 analytically ! ! D10 D(10,9,12,14) -35.8068 calculate D2E/DX2 analytically ! ! D11 D(11,9,12,13) 18.0723 calculate D2E/DX2 analytically ! ! D12 D(11,9,12,14) 177.7485 calculate D2E/DX2 analytically ! ! D13 D(9,12,14,15) 35.8128 calculate D2E/DX2 analytically ! ! D14 D(9,12,14,16) -177.7466 calculate D2E/DX2 analytically ! ! D15 D(13,12,14,15) -164.5107 calculate D2E/DX2 analytically ! ! D16 D(13,12,14,16) -18.0701 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 0.982446 1.206154 0.235645 2 1 0 0.851108 1.278035 1.299419 3 1 0 1.295919 2.125790 -0.226764 4 6 0 1.406376 0.000082 -0.308088 5 1 0 1.776308 0.000098 -1.318342 6 6 0 0.982585 -1.205981 0.235684 7 1 0 0.851157 -1.277813 1.299448 8 1 0 1.296162 -2.125622 -0.226646 9 6 0 -0.982349 -1.206121 -0.235725 10 1 0 -0.850909 -1.277923 -1.299489 11 1 0 -1.295793 -2.125812 0.226596 12 6 0 -1.406319 -0.000124 0.308055 13 1 0 -1.776252 -0.000169 1.318309 14 6 0 -0.982563 1.206012 -0.235672 15 1 0 -0.851232 1.277916 -1.299446 16 1 0 -1.296170 2.125602 0.226739 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.074259 0.000000 3 H 1.076019 1.801605 0.000000 4 C 1.389234 2.127337 2.130128 0.000000 5 H 2.121242 3.056435 2.437393 1.075855 0.000000 6 C 2.412135 2.705393 3.378274 1.389199 2.121231 7 H 2.705366 2.555848 3.756547 2.127312 3.056433 8 H 3.378293 3.756571 4.251412 2.130117 2.437422 9 C 3.146693 3.448081 4.036362 2.676970 3.199565 10 H 3.447966 4.022948 4.164718 2.776961 2.921638 11 H 4.036391 4.164890 4.999862 3.479515 4.042787 12 C 2.677041 2.777134 3.479602 2.879389 3.574113 13 H 3.199654 2.921846 4.042918 3.574113 4.424095 14 C 2.020742 2.392497 2.457143 2.677039 3.199652 15 H 2.392494 3.106777 2.545544 2.777128 2.921839 16 H 2.457143 2.545548 2.631462 3.479601 4.042915 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076020 1.801602 0.000000 9 C 2.020691 2.392414 2.457068 0.000000 10 H 2.392412 3.106687 2.545487 1.074256 0.000000 11 H 2.457067 2.545488 2.631285 1.076020 1.801602 12 C 2.676974 2.776968 3.479519 1.389200 2.127310 13 H 3.199569 2.921645 4.042792 2.121232 3.056433 14 C 3.146696 3.447972 4.036391 2.412133 2.705361 15 H 3.448079 4.022950 4.164885 2.705389 2.555839 16 H 4.036365 4.164727 4.999864 3.378273 3.756543 11 12 13 14 15 11 H 0.000000 12 C 2.130117 0.000000 13 H 2.437424 1.075855 0.000000 14 C 3.378292 1.389235 2.121243 0.000000 15 H 3.756567 2.127337 3.056436 1.074259 0.000000 16 H 4.251413 2.130130 2.437397 1.076020 1.801605 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 0.977187 1.206087 0.256777 2 1 0 0.822960 1.277979 1.317473 3 1 0 1.300611 2.125701 -0.198771 4 6 0 1.412659 -0.000014 -0.277693 5 1 0 1.804276 -0.000024 -1.279741 6 6 0 0.977171 -1.206048 0.256822 7 1 0 0.822846 -1.277869 1.317506 8 1 0 1.300580 -2.125710 -0.198642 9 6 0 -0.977148 -1.206064 -0.256822 10 1 0 -0.822819 -1.277878 -1.317506 11 1 0 -1.300541 -2.125734 0.198638 12 6 0 -1.412661 -0.000038 0.277694 13 1 0 -1.804279 -0.000057 1.279741 14 6 0 -0.977209 1.206069 -0.256777 15 1 0 -0.822980 1.277961 -1.317473 16 1 0 -1.300649 2.125680 0.198768 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911870 4.0329222 2.4715615 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 231.7569551954 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: C:\Documents and Settings\ggr07\My Documents\Module 3 (Physical)\GJF Input Files\Chair_TS_Opt&freq_deriv.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 = 0.1380D-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= 4.04D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.91D-12 6.81D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.86D-13 1.23D-07. 1 vectors produced by pass 10 Test12= 3.91D-14 3.33D-08 XBig12= 1.75D-14 3.73D-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 1.09162 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 5.373064 0.397084 0.387643 0.438440 -0.042371 -0.112912 2 H 0.397084 0.474367 -0.024066 -0.049728 0.002274 0.000555 3 H 0.387643 -0.024066 0.471785 -0.044494 -0.002378 0.003388 4 C 0.438440 -0.049728 -0.044494 5.303674 0.407697 0.438441 5 H -0.042371 0.002274 -0.002378 0.407697 0.468710 -0.042372 6 C -0.112912 0.000555 0.003388 0.438441 -0.042372 5.373122 7 H 0.000555 0.001855 -0.000042 -0.049729 0.002274 0.397088 8 H 0.003388 -0.000042 -0.000062 -0.044493 -0.002378 0.387645 9 C -0.018474 0.000461 0.000187 -0.055769 0.000216 0.093324 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 -0.055757 -0.006379 0.001082 -0.052594 0.000010 -0.055769 13 H 0.000217 0.000397 -0.000016 0.000010 0.000004 0.000216 14 C 0.093354 -0.020982 -0.010559 -0.055757 0.000217 -0.018473 15 H -0.020983 0.000958 -0.000563 -0.006379 0.000397 0.000461 16 H -0.010559 -0.000563 -0.000292 0.001082 -0.000016 0.000187 7 8 9 10 11 12 1 C 0.000555 0.003388 -0.018474 0.000461 0.000187 -0.055757 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 -0.049729 -0.044493 -0.055769 -0.006382 0.001082 -0.052594 5 H 0.002274 -0.002378 0.000216 0.000398 -0.000016 0.000010 6 C 0.397088 0.387645 0.093324 -0.020988 -0.010561 -0.055769 7 H 0.474363 -0.024064 -0.020988 0.000958 -0.000563 -0.006381 8 H -0.024064 0.471777 -0.010561 -0.000563 -0.000292 0.001082 9 C -0.020988 -0.010561 5.373123 0.397088 0.387645 0.438441 10 H 0.000958 -0.000563 0.397088 0.474363 -0.024064 -0.049729 11 H -0.000563 -0.000292 0.387645 -0.024064 0.471777 -0.044493 12 C -0.006381 0.001082 0.438441 -0.049729 -0.044493 5.303674 13 H 0.000398 -0.000016 -0.042372 0.002274 -0.002378 0.407697 14 C 0.000461 0.000187 -0.112912 0.000555 0.003388 0.438440 15 H -0.000005 -0.000011 0.000555 0.001855 -0.000042 -0.049728 16 H -0.000011 0.000000 0.003388 -0.000042 -0.000062 -0.044494 13 14 15 16 1 C 0.000217 0.093354 -0.020983 -0.010559 2 H 0.000397 -0.020982 0.000958 -0.000563 3 H -0.000016 -0.010559 -0.000563 -0.000292 4 C 0.000010 -0.055757 -0.006379 0.001082 5 H 0.000004 0.000217 0.000397 -0.000016 6 C 0.000216 -0.018473 0.000461 0.000187 7 H 0.000398 0.000461 -0.000005 -0.000011 8 H -0.000016 0.000187 -0.000011 0.000000 9 C -0.042372 -0.112912 0.000555 0.003388 10 H 0.002274 0.000555 0.001855 -0.000042 11 H -0.002378 0.003388 -0.000042 -0.000062 12 C 0.407697 0.438440 -0.049728 -0.044494 13 H 0.468710 -0.042371 0.002273 -0.002378 14 C -0.042371 5.373064 0.397084 0.387643 15 H 0.002273 0.397084 0.474367 -0.024066 16 H -0.002378 0.387643 -0.024066 0.471785 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 -0.433352 7 H 0.223832 8 H 0.218403 9 C -0.433352 10 H 0.223832 11 H 0.218403 12 C -0.225101 13 H 0.207336 14 C -0.433338 15 H 0.223825 16 H 0.218396 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 4 C -0.017764 6 C 0.008882 9 C 0.008883 12 C -0.017765 14 C 0.008883 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084156 2 H -0.009692 3 H 0.017967 4 C -0.212336 5 H 0.027470 6 C 0.084145 7 H -0.009687 8 H 0.017977 9 C 0.084146 10 H -0.009687 11 H 0.017977 12 C -0.212338 13 H 0.027470 14 C 0.084158 15 H -0.009693 16 H 0.017967 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092430 2 H 0.000000 3 H 0.000000 4 C -0.184866 5 H 0.000000 6 C 0.092435 7 H 0.000000 8 H 0.000000 9 C 0.092436 10 H 0.000000 11 H 0.000000 12 C -0.184868 13 H 0.000000 14 C 0.092432 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9021 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= -0.0001 XZ= -2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= -0.0001 XZ= -2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0011 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7224 YYYY= -308.1911 ZZZZ= -86.4995 XXXY= -0.0006 XXXZ= -13.2388 YYYX= -0.0002 YYYZ= -0.0001 ZZZX= -2.6559 ZZZY= 0.0000 XXYY= -111.4998 XXZZ= -73.4723 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= -4.0288 ZZXY= 0.0000 N-N= 2.317569551954D+02 E-N=-1.001854692565D+03 KE= 2.312267039368D+02 Exact polarizability: 64.161 0.000 70.941 -5.797 0.000 49.768 Approx polarizability: 63.867 0.000 69.192 -7.395 0.000 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 --- -817.7587 -3.9878 -2.7549 -0.0010 -0.0008 -0.0005 Low frequencies --- 5.8440 209.5298 395.8791 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0397760 2.5555915 0.4524101 Diagonal vibrational hyperpolarizability: 0.0002051 0.0065513 -0.0000593 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 -- -817.7587 209.5298 395.8791 Red. masses -- 9.8866 2.2194 6.7644 Frc consts -- 3.8954 0.0574 0.6246 IR Inten -- 5.8463 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9385 Depolar (P) -- 0.2564 0.7263 0.3828 Depolar (U) -- 0.4081 0.8414 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 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 16 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 4 5 6 A A A Frequencies -- 419.1685 422.1412 497.2018 Red. masses -- 4.3762 1.9983 1.8041 Frc consts -- 0.4530 0.2098 0.2628 IR Inten -- 0.0000 6.3690 0.0000 Raman Activ -- 17.2312 0.0000 3.8806 Depolar (P) -- 0.7500 0.7499 0.5429 Depolar (U) -- 0.8571 0.8570 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 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 16 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 7 8 9 A A A Frequencies -- 528.1349 574.6887 876.2683 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2871 0.0000 171.5894 Raman Activ -- 0.0000 36.1900 0.0000 Depolar (P) -- 0.7471 0.7495 0.7205 Depolar (U) -- 0.8553 0.8568 0.8375 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 -0.19 0.27 -0.01 0.11 -0.11 0.09 -0.14 0.03 -0.03 16 1 0.00 -0.03 0.24 0.06 0.01 -0.02 0.36 0.03 0.11 10 11 12 A A A Frequencies -- 876.7715 905.3112 909.7471 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0000 30.1376 0.0000 Raman Activ -- 9.7584 0.0000 0.7396 Depolar (P) -- 0.7221 0.5350 0.7500 Depolar (U) -- 0.8386 0.6971 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 -0.14 0.06 -0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 16 1 0.31 -0.02 0.16 0.42 0.02 0.17 0.21 -0.11 0.25 13 14 15 A A A Frequencies -- 1019.1942 1087.3472 1097.2649 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5006 0.0000 38.4788 Raman Activ -- 0.0000 36.3422 0.0000 Depolar (P) -- 0.2076 0.1283 0.7383 Depolar (U) -- 0.3438 0.2275 0.8494 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 -0.24 0.29 -0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 16 1 0.02 -0.15 0.23 0.14 -0.22 0.28 0.12 -0.14 0.20 16 17 18 A A A Frequencies -- 1107.5126 1135.4931 1137.3092 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7819 IR Inten -- 0.0000 4.2565 2.7711 Raman Activ -- 3.5533 0.0000 0.0000 Depolar (P) -- 0.7500 0.7498 0.1185 Depolar (U) -- 0.8571 0.8570 0.2119 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 0.10 -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 -0.26 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 0.10 -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 0.23 0.25 0.02 0.04 0.02 0.04 -0.35 -0.18 -0.08 16 1 -0.26 -0.16 0.10 -0.31 -0.26 0.10 0.24 0.12 -0.06 19 20 21 A A A Frequencies -- 1165.0238 1221.9488 1247.3390 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 -- 20.9488 12.5534 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 0.01 -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 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 0.34 0.06 0.09 22 23 24 A A A Frequencies -- 1267.1050 1367.9017 1391.6110 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2081 2.9317 0.0000 Raman Activ -- 0.0000 0.0000 23.8771 Depolar (P) -- 0.7495 0.3281 0.2105 Depolar (U) -- 0.8568 0.4941 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 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 16 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9080 1414.4673 1575.2741 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 0.0021 0.0000 Depolar (P) -- 0.7500 0.7500 0.1844 Depolar (U) -- 0.8571 0.8571 0.3114 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 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 16 1 -0.05 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 28 29 30 A A A Frequencies -- 1605.9763 1677.7404 1679.4858 Red. masses -- 1.2439 1.4327 1.2234 Frc consts -- 1.8902 2.3760 2.0331 IR Inten -- 0.0000 0.1986 11.5098 Raman Activ -- 18.3176 0.0003 0.0000 Depolar (P) -- 0.7500 0.7497 0.7496 Depolar (U) -- 0.8571 0.8569 0.8569 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 0.08 -0.26 -0.02 0.11 -0.34 -0.03 0.07 -0.33 -0.05 16 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 -0.07 -0.15 0.32 31 32 33 A A A Frequencies -- 1680.7303 1732.1113 3298.9762 Red. masses -- 1.2187 2.5187 1.0604 Frc consts -- 2.0284 4.4523 6.7995 IR Inten -- 0.0000 0.0000 18.9856 Raman Activ -- 18.7557 3.3457 0.0023 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 0.16 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 0.16 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 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.26 16 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.11 0.32 0.17 34 35 36 A A A Frequencies -- 3299.4425 3303.8046 3305.8136 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0009 0.0001 42.2002 Raman Activ -- 48.7037 150.1232 0.0004 Depolar (P) -- 0.7500 0.2654 0.4984 Depolar (U) -- 0.8571 0.4195 0.6652 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 0.30 -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 0.05 0.01 -0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 16 1 -0.11 0.32 0.17 -0.10 0.30 0.15 -0.11 0.31 0.16 37 38 39 A A A Frequencies -- 3316.8158 3319.3760 3372.3004 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4685 IR Inten -- 26.5552 0.0000 6.2262 Raman Activ -- 0.0000 319.1323 0.0001 Depolar (P) -- 0.1757 0.1424 0.5327 Depolar (U) -- 0.2989 0.2494 0.6951 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 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.36 16 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 40 41 42 A A A Frequencies -- 3377.9417 3378.2927 3382.8244 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4879 7.4986 IR Inten -- 0.0000 0.0000 43.3184 Raman Activ -- 124.6597 93.1525 0.0001 Depolar (P) -- 0.6440 0.7500 0.7498 Depolar (U) -- 0.7835 0.8571 0.8570 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 0.09 0.28 -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 -0.37 -0.06 -0.03 0.36 8 1 0.09 -0.28 -0.14 0.09 -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 -0.09 -0.28 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 -0.06 -0.03 0.35 -0.06 -0.03 0.37 -0.06 -0.03 0.36 16 1 -0.09 0.28 0.14 -0.09 0.28 0.13 -0.09 0.27 0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 1 and mass 1.00783 Atom 3 has atomic number 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 -- 393.08815 447.50211 730.20282 X 0.99990 -0.00001 -0.01382 Y 0.00001 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 4.03292 2.47156 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.2 (Joules/Mol) 95.77155 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.47 569.58 603.09 607.37 715.36 (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 1968.10 2002.22 2031.42 2035.10 2266.47 2310.64 2413.89 2416.40 2418.19 2492.12 4746.49 4747.16 4753.43 4756.32 4772.15 4775.84 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 0.814422D-57 -57.089150 -131.452626 Total V=0 0.129360D+14 13.111800 30.191034 Vib (Bot) 0.217191D-69 -69.663158 -160.405350 Vib (Bot) 1 0.948093D+00 -0.023149 -0.053303 Vib (Bot) 2 0.451583D+00 -0.345262 -0.794996 Vib (Bot) 3 0.419165D+00 -0.377615 -0.869490 Vib (Bot) 4 0.415268D+00 -0.381672 -0.878831 Vib (Bot) 5 0.331376D+00 -0.479679 -1.104501 Vib (Bot) 6 0.303344D+00 -0.518064 -1.192887 Vib (Bot) 7 0.266565D+00 -0.574197 -1.322137 Vib (V=0) 0.344978D+01 0.537792 1.238311 Vib (V=0) 1 0.157186D+01 0.196413 0.452258 Vib (V=0) 2 0.117374D+01 0.069572 0.160196 Vib (V=0) 3 0.115246D+01 0.061625 0.141896 Vib (V=0) 4 0.114996D+01 0.060683 0.139727 Vib (V=0) 5 0.109984D+01 0.041330 0.095166 Vib (V=0) 6 0.108482D+01 0.035359 0.081417 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 5.108211 11.762090 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018840 0.000066251 -0.000029197 2 1 0.000003539 0.000000069 -0.000018483 3 1 0.000006858 -0.000011106 0.000031093 4 6 -0.000054102 0.000022987 -0.000001856 5 1 0.000004174 -0.000001581 0.000007581 6 6 -0.000016288 -0.000088444 -0.000017651 7 1 0.000008375 -0.000000502 -0.000016236 8 1 0.000008352 0.000012483 0.000030571 9 6 0.000015984 -0.000088733 0.000017769 10 1 -0.000008480 -0.000000698 0.000016132 11 1 -0.000008412 0.000012457 -0.000030589 12 6 0.000054957 0.000023090 0.000001617 13 1 -0.000004298 -0.000001511 -0.000007540 14 6 0.000018929 0.000066314 0.000029337 15 1 -0.000003828 0.000000162 0.000018554 16 1 -0.000006919 -0.000011237 -0.000031100 ------------------------------------------------------------------- Cartesian Forces: Max 0.000088733 RMS 0.000029300 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000061821 RMS 0.000022786 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 0.38643 Eigenvalues --- 0.39097 0.39277 0.39702 0.40338 0.48199 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 R10 R7 R25 1 0.37805 -0.37804 0.19670 0.19670 -0.19668 R21 D12 D6 D14 D4 1 -0.19668 0.16623 0.16623 0.16622 0.16622 Angle between quadratic step and forces= 61.75 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016693 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 0.00006 0.00006 2.62534 R4 5.05887 -0.00002 0.00000 -0.00053 -0.00053 5.05834 R5 3.81865 -0.00002 0.00000 -0.00059 -0.00059 3.81806 R6 4.52116 -0.00001 0.00000 -0.00046 -0.00046 4.52070 R7 4.64333 0.00000 0.00000 -0.00002 -0.00002 4.64331 R8 5.24802 0.00001 0.00000 -0.00049 -0.00049 5.24753 R9 4.52116 -0.00001 0.00000 -0.00046 -0.00046 4.52070 R10 4.64333 0.00000 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 5.05874 -0.00001 0.00000 -0.00040 -0.00040 5.05834 R14 5.24770 0.00001 0.00000 -0.00016 -0.00016 5.24753 R15 5.05887 -0.00002 0.00000 -0.00053 -0.00053 5.05834 R16 5.24801 0.00001 0.00000 -0.00048 -0.00048 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 4.64318 0.00001 0.00000 0.00013 0.00013 4.64331 R22 5.05875 -0.00001 0.00000 -0.00040 -0.00040 5.05834 R23 4.52101 -0.00001 0.00000 -0.00031 -0.00031 4.52070 R24 5.24771 0.00001 0.00000 -0.00018 -0.00018 5.24753 R25 4.64318 0.00001 0.00000 0.00012 0.00012 4.64331 R26 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R27 2.03338 -0.00002 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 0.00006 0.00006 2.62534 R31 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R32 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 A1 1.98666 -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 2.06285 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A5 2.10298 0.00006 0.00000 0.00016 0.00016 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 0.00001 0.00001 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 -0.00010 -0.00010 2.07474 A12 2.07706 0.00002 0.00000 0.00001 0.00001 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 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A17 2.07703 0.00002 0.00000 0.00004 0.00004 2.07707 A18 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 -2.87125 0.00001 0.00000 0.00021 0.00021 -2.87103 D2 0.62505 -0.00001 0.00000 -0.00002 -0.00002 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 3.10229 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 0.00015 0.00015 0.31556 D9 2.87136 -0.00001 0.00000 -0.00033 -0.00033 2.87103 D10 -0.62495 0.00002 0.00000 -0.00008 -0.00008 -0.62503 D11 0.31542 0.00000 0.00000 0.00014 0.00014 0.31556 D12 3.10230 0.00003 0.00000 0.00039 0.00039 3.10268 D13 0.62505 -0.00001 0.00000 -0.00002 -0.00002 0.62503 D14 -3.10226 -0.00003 0.00000 -0.00042 -0.00042 -3.10268 D15 -2.87125 0.00001 0.00000 0.00022 0.00022 -2.87103 D16 -0.31538 0.00000 0.00000 -0.00018 -0.00018 -0.31556 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000399 0.001800 YES RMS Displacement 0.000167 0.001200 YES Predicted change in Energy=-8.731539D-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) 2.3925 -DE/DX = 0.0 ! ! R7 R(1,16) 2.4571 -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) 2.677 -DE/DX = 0.0 ! ! R16 R(4,15) 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) 1.0743 -DE/DX = 0.0 ! ! R32 R(14,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 113.827 -DE/DX = 0.0 ! ! A2 A(2,1,4) 118.8795 -DE/DX = 0.0 ! ! A3 A(3,1,4) 119.005 -DE/DX = 0.0 ! ! A4 A(1,4,5) 118.1928 -DE/DX = 0.0 ! ! A5 A(1,4,6) 120.4919 -DE/DX = 0.0001 ! ! A6 A(5,4,6) 118.1947 -DE/DX = 0.0 ! ! A7 A(4,6,7) 118.8802 -DE/DX = 0.0 ! ! A8 A(4,6,8) 119.0068 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8269 -DE/DX = 0.0 ! ! A10 A(10,9,11) 113.8269 -DE/DX = 0.0 ! ! A11 A(10,9,12) 118.8801 -DE/DX = 0.0 ! ! A12 A(11,9,12) 119.0068 -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) 118.8794 -DE/DX = 0.0 ! ! A17 A(12,14,16) 119.0051 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.827 -DE/DX = 0.0 ! ! D1 D(2,1,4,5) -164.5105 -DE/DX = 0.0 ! ! D2 D(2,1,4,6) 35.8129 -DE/DX = 0.0 ! ! D3 D(3,1,4,5) -18.07 -DE/DX = 0.0 ! ! D4 D(3,1,4,6) -177.7467 -DE/DX = 0.0 ! ! D5 D(1,4,6,7) -35.8068 -DE/DX = 0.0 ! ! D6 D(1,4,6,8) 177.7484 -DE/DX = 0.0 ! ! D7 D(5,4,6,7) 164.5169 -DE/DX = 0.0 ! ! D8 D(5,4,6,8) 18.0721 -DE/DX = 0.0 ! ! D9 D(10,9,12,13) 164.517 -DE/DX = 0.0 ! ! D10 D(10,9,12,14) -35.8068 -DE/DX = 0.0 ! ! D11 D(11,9,12,13) 18.0723 -DE/DX = 0.0 ! ! D12 D(11,9,12,14) 177.7485 -DE/DX = 0.0 ! ! D13 D(9,12,14,15) 35.8128 -DE/DX = 0.0 ! ! D14 D(9,12,14,16) -177.7466 -DE/DX = 0.0 ! ! D15 D(13,12,14,15) -164.5107 -DE/DX = 0.0 ! ! D16 D(13,12,14,16) -18.0701 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-11|Freq|RHF|3-21G|C6H10|GGR07|14-Dec-2009|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Chair_TS_Opt &freq_deriv||0,1|C,0.982445545,1.206154288,0.2356454657|H,0.8511082586 ,1.2780351681,1.2994194053|H,1.2959192509,2.125789861,-0.2267639427|C, 1.4063755305,0.0000824189,-0.3080879039|H,1.7763081316,0.000097924,-1. 318342319|C,0.9825848756,-1.2059807281,0.2356842265|H,0.8511574621,-1. 2778129717,1.299447685|H,1.2961624904,-2.1256216332,-0.2266455518|C,-0 .9823494374,-1.2061205181,-0.2357252734|H,-0.8509094078,-1.2779234162, -1.2994889986|H,-1.2957929403,-2.125811501,0.2265957265|C,-1.406319193 ,-0.0001237092,0.30805487|H,-1.7762522236,-0.0001686861,1.3183089177|C ,-0.9825628115,1.2060124035,-0.235672211|H,-0.8512319811,1.277915508,- 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Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 14 12:17:21 2009.