Entering Link 1 = C:\G09W\l1.exe PID= 4036. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision A.02, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2009. ****************************************** Gaussian 09: IA32W-G09RevA.02 11-Jun-2009 11-Dec-2009 ****************************************** %chk=H:\3rd year\Comp labs\Module 3\Cope\Chair & boat\part D.chk --------------------------------------------------------------- # opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------------- 1/5=1,11=1,18=120,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7//1,2,3,16; 1/5=1,11=1,18=20/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1,71=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C -1.44029 -0.00057 -0.30482 H -1.80346 -0.00071 -1.31769 C -1.06993 -1.20819 0.25377 H -1.35721 -2.12953 -0.21809 H -0.89443 -1.27521 1.31008 C -1.07081 1.2077 0.25355 H -0.89656 1.27525 1.31009 H -1.35892 2.1286 -0.21869 C 1.44034 0.0003 0.30483 H 1.80383 0.00039 1.31757 C 1.07072 -1.20755 -0.25375 H 1.35868 -2.1287 0.21806 H 0.89518 -1.27467 -1.31005 C 1.06995 1.20827 -0.25354 H 0.89519 1.27548 -1.30996 H 1.35785 2.12935 0.21841 The following ModRedundant input section has been read: B 6 14 D B 3 11 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.076 estimate D2E/DX2 ! ! R2 R(1,3) 1.3811 estimate D2E/DX2 ! ! R3 R(1,6) 1.3814 estimate D2E/DX2 ! ! R4 R(1,11) 2.7865 estimate D2E/DX2 ! ! R5 R(1,13) 2.844 estimate D2E/DX2 ! ! R6 R(1,14) 2.7866 estimate D2E/DX2 ! ! R7 R(1,15) 2.8448 estimate D2E/DX2 ! ! R8 R(3,4) 1.0743 estimate D2E/DX2 ! ! R9 R(3,5) 1.0729 estimate D2E/DX2 ! ! R10 R(3,9) 2.7865 estimate D2E/DX2 ! ! R11 R(3,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R12 R(3,12) 2.5975 estimate D2E/DX2 ! ! R13 R(3,13) 2.5123 estimate D2E/DX2 ! ! R14 R(4,11) 2.5973 estimate D2E/DX2 ! ! R15 R(5,9) 2.844 estimate D2E/DX2 ! ! R16 R(5,11) 2.5124 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) 2.7868 estimate D2E/DX2 ! ! R20 R(6,14) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5128 estimate D2E/DX2 ! ! R22 R(6,16) 2.5979 estimate D2E/DX2 ! ! R23 R(7,9) 2.8455 estimate D2E/DX2 ! ! R24 R(7,14) 2.5133 estimate D2E/DX2 ! ! R25 R(8,14) 2.5976 estimate D2E/DX2 ! ! R26 R(9,10) 1.076 estimate D2E/DX2 ! ! R27 R(9,11) 1.3811 estimate D2E/DX2 ! ! R28 R(9,14) 1.3814 estimate D2E/DX2 ! ! R29 R(11,12) 1.0743 estimate D2E/DX2 ! ! R30 R(11,13) 1.0729 estimate D2E/DX2 ! ! R31 R(14,15) 1.0729 estimate D2E/DX2 ! ! R32 R(14,16) 1.0742 estimate D2E/DX2 ! ! A1 A(2,1,3) 118.1059 estimate D2E/DX2 ! ! A2 A(2,1,6) 118.092 estimate D2E/DX2 ! ! A3 A(3,1,6) 121.9773 estimate D2E/DX2 ! ! A4 A(1,3,4) 120.0353 estimate D2E/DX2 ! ! A5 A(1,3,5) 119.7805 estimate D2E/DX2 ! ! A6 A(4,3,5) 115.0009 estimate D2E/DX2 ! ! A7 A(1,6,7) 119.7713 estimate D2E/DX2 ! ! A8 A(1,6,8) 120.0251 estimate D2E/DX2 ! ! A9 A(7,6,8) 114.9898 estimate D2E/DX2 ! ! A10 A(10,9,11) 118.1082 estimate D2E/DX2 ! ! A11 A(10,9,14) 118.0969 estimate D2E/DX2 ! ! A12 A(11,9,14) 121.9732 estimate D2E/DX2 ! ! A13 A(9,11,12) 120.0351 estimate D2E/DX2 ! ! A14 A(9,11,13) 119.7804 estimate D2E/DX2 ! ! A15 A(12,11,13) 114.9996 estimate D2E/DX2 ! ! A16 A(9,14,15) 119.7672 estimate D2E/DX2 ! ! A17 A(9,14,16) 120.023 estimate D2E/DX2 ! ! A18 A(15,14,16) 114.9943 estimate D2E/DX2 ! ! D1 D(2,1,3,4) -14.3988 estimate D2E/DX2 ! ! D2 D(2,1,3,5) -167.6938 estimate D2E/DX2 ! ! D3 D(6,1,3,4) -178.7163 estimate D2E/DX2 ! ! D4 D(6,1,3,5) 27.9887 estimate D2E/DX2 ! ! D5 D(2,1,6,7) 167.6166 estimate D2E/DX2 ! ! D6 D(2,1,6,8) 14.3982 estimate D2E/DX2 ! ! D7 D(3,1,6,7) -28.0639 estimate D2E/DX2 ! ! D8 D(3,1,6,8) 178.7178 estimate D2E/DX2 ! ! D9 D(10,9,11,12) -14.3866 estimate D2E/DX2 ! ! D10 D(10,9,11,13) -167.6774 estimate D2E/DX2 ! ! D11 D(14,9,11,12) -178.7178 estimate D2E/DX2 ! ! D12 D(14,9,11,13) 27.9915 estimate D2E/DX2 ! ! D13 D(10,9,14,15) 167.6271 estimate D2E/DX2 ! ! D14 D(10,9,14,16) 14.4118 estimate D2E/DX2 ! ! D15 D(11,9,14,15) -28.04 estimate D2E/DX2 ! ! D16 D(11,9,14,16) 178.7447 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 -1.440294 -0.000567 -0.304825 2 1 0 -1.803455 -0.000711 -1.317694 3 6 0 -1.069932 -1.208190 0.253774 4 1 0 -1.357212 -2.129534 -0.218095 5 1 0 -0.894426 -1.275205 1.310082 6 6 0 -1.070810 1.207700 0.253551 7 1 0 -0.896561 1.275246 1.310088 8 1 0 -1.358919 2.128603 -0.218689 9 6 0 1.440340 0.000299 0.304831 10 1 0 1.803828 0.000387 1.317568 11 6 0 1.070719 -1.207548 -0.253746 12 1 0 1.358683 -2.128704 0.218059 13 1 0 0.895180 -1.274666 -1.310046 14 6 0 1.069952 1.208266 -0.253540 15 1 0 0.895189 1.275481 -1.309958 16 1 0 1.357847 2.129347 0.218412 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076007 0.000000 3 C 1.381142 2.113190 0.000000 4 H 2.132352 2.437240 1.074274 0.000000 5 H 2.128520 3.058738 1.072884 1.810904 0.000000 6 C 1.381380 2.113252 2.415891 3.382545 2.704106 7 H 2.128682 3.058719 2.704313 3.760328 2.550452 8 H 2.132465 2.437089 3.382444 4.258138 3.760160 9 C 2.944441 3.626954 2.786489 3.554707 2.844041 10 H 3.627186 4.467336 3.294057 4.109379 2.984587 11 C 2.786503 3.293830 2.199991 2.597341 2.512355 12 H 3.554806 4.109259 2.597458 2.750694 2.645273 13 H 2.843983 2.984234 2.512293 2.645077 3.172973 14 C 2.786618 3.294012 3.267374 4.127141 3.531476 15 H 2.844832 2.985197 3.532079 4.226063 4.071036 16 H 3.555264 4.109817 4.127289 5.069532 4.225571 6 7 8 9 10 6 C 0.000000 7 H 1.072938 0.000000 8 H 1.074280 1.810843 0.000000 9 C 2.786813 2.845547 3.555222 0.000000 10 H 3.294432 2.986205 4.110031 1.075992 0.000000 11 C 3.267556 3.532709 4.127260 1.381131 2.113192 12 H 4.127383 4.226763 5.069593 2.132335 2.437233 13 H 3.531586 4.071546 4.225431 2.128512 3.058718 14 C 2.200001 2.513283 2.597623 1.381359 2.113274 15 H 2.512828 3.174115 2.645692 2.128574 3.058657 16 H 2.597892 2.646432 2.751704 2.132398 2.437112 11 12 13 14 15 11 C 0.000000 12 H 1.074268 0.000000 13 H 1.072888 1.810889 0.000000 14 C 2.415815 3.382476 2.704016 0.000000 15 H 2.704040 3.760072 2.550147 1.072884 0.000000 16 H 3.382343 4.258052 3.759993 1.074250 1.810816 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 -1.440294 -0.000567 -0.304825 2 1 0 -1.803455 -0.000711 -1.317694 3 6 0 -1.069932 -1.208190 0.253774 4 1 0 -1.357212 -2.129534 -0.218095 5 1 0 -0.894426 -1.275205 1.310082 6 6 0 -1.070810 1.207700 0.253551 7 1 0 -0.896561 1.275246 1.310088 8 1 0 -1.358919 2.128603 -0.218689 9 6 0 1.440340 0.000299 0.304831 10 1 0 1.803827 0.000387 1.317568 11 6 0 1.070719 -1.207548 -0.253746 12 1 0 1.358682 -2.128704 0.218059 13 1 0 0.895180 -1.274666 -1.310046 14 6 0 1.069952 1.208266 -0.253540 15 1 0 0.895189 1.275481 -1.309958 16 1 0 1.357847 2.129347 0.218412 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5620702 3.6639366 2.3301863 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 227.7257223225 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) = -231.615185399 A.U. after 11 cycles Convg = 0.5644D-08 -V/T = 2.0022 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16936 -11.15288 Alpha occ. eigenvalues -- -11.15286 -1.08959 -1.03948 -0.94007 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65313 -0.63691 -0.60336 Alpha occ. eigenvalues -- -0.57888 -0.52959 -0.51243 -0.50423 -0.49623 Alpha occ. eigenvalues -- -0.47970 -0.30273 -0.30058 Alpha virt. eigenvalues -- 0.15807 0.16895 0.28178 0.28801 0.31315 Alpha virt. eigenvalues -- 0.31972 0.32723 0.32984 0.37699 0.38179 Alpha virt. eigenvalues -- 0.38744 0.38747 0.41750 0.53953 0.53999 Alpha virt. eigenvalues -- 0.58239 0.58634 0.87534 0.88084 0.88576 Alpha virt. eigenvalues -- 0.93204 0.98204 0.99651 1.06223 1.07160 Alpha virt. eigenvalues -- 1.07225 1.08356 1.11644 1.13242 1.18320 Alpha virt. eigenvalues -- 1.24302 1.30023 1.30331 1.31632 1.33878 Alpha virt. eigenvalues -- 1.34740 1.38111 1.40393 1.41091 1.43299 Alpha virt. eigenvalues -- 1.46200 1.51039 1.60783 1.64803 1.65628 Alpha virt. eigenvalues -- 1.75803 1.86361 1.97262 2.23373 2.26205 Alpha virt. eigenvalues -- 2.66230 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.272811 0.405902 0.441407 -0.046123 -0.051655 0.441179 2 H 0.405902 0.464219 -0.040907 -0.002140 0.002195 -0.040904 3 C 0.441407 -0.040907 5.304256 0.389717 0.397123 -0.106031 4 H -0.046123 -0.002140 0.389717 0.470945 -0.023615 0.003065 5 H -0.051655 0.002195 0.397123 -0.023615 0.469654 0.000588 6 C 0.441179 -0.040904 -0.106031 0.003065 0.000588 5.304006 7 H -0.051652 0.002195 0.000586 -0.000016 0.001811 0.397086 8 H -0.046121 -0.002143 0.003067 -0.000058 -0.000016 0.389698 9 C -0.038475 0.000026 -0.036306 0.000513 -0.003749 -0.036270 10 H 0.000026 0.000003 0.000130 -0.000007 0.000266 0.000134 11 C -0.036307 0.000129 0.096204 -0.006578 -0.011861 -0.016856 12 H 0.000513 -0.000007 -0.006571 -0.000047 -0.000246 0.000123 13 H -0.003751 0.000266 -0.011865 -0.000246 0.000524 0.000323 14 C -0.036300 0.000135 -0.016860 0.000124 0.000323 0.096611 15 H -0.003741 0.000265 0.000322 -0.000005 0.000002 -0.011853 16 H 0.000512 -0.000007 0.000124 0.000000 -0.000005 -0.006574 7 8 9 10 11 12 1 C -0.051652 -0.046121 -0.038475 0.000026 -0.036307 0.000513 2 H 0.002195 -0.002143 0.000026 0.000003 0.000129 -0.000007 3 C 0.000586 0.003067 -0.036306 0.000130 0.096204 -0.006571 4 H -0.000016 -0.000058 0.000513 -0.000007 -0.006578 -0.000047 5 H 0.001811 -0.000016 -0.003749 0.000266 -0.011861 -0.000246 6 C 0.397086 0.389698 -0.036270 0.000134 -0.016856 0.000123 7 H 0.469740 -0.023634 -0.003734 0.000264 0.000321 -0.000005 8 H -0.023634 0.471015 0.000512 -0.000007 0.000124 0.000000 9 C -0.003734 0.000512 5.272805 0.405902 0.441398 -0.046125 10 H 0.000264 -0.000007 0.405902 0.464189 -0.040901 -0.002140 11 C 0.000321 0.000124 0.441398 -0.040901 5.304270 0.389720 12 H -0.000005 0.000000 -0.046125 -0.002140 0.389720 0.470947 13 H 0.000002 -0.000005 -0.051658 0.002195 0.397130 -0.023618 14 C -0.011833 -0.006581 0.441174 -0.040895 -0.106045 0.003066 15 H 0.000522 -0.000245 -0.051667 0.002195 0.000588 -0.000016 16 H -0.000244 -0.000047 -0.046122 -0.002142 0.003067 -0.000058 13 14 15 16 1 C -0.003751 -0.036300 -0.003741 0.000512 2 H 0.000266 0.000135 0.000265 -0.000007 3 C -0.011865 -0.016860 0.000322 0.000124 4 H -0.000246 0.000124 -0.000005 0.000000 5 H 0.000524 0.000323 0.000002 -0.000005 6 C 0.000323 0.096611 -0.011853 -0.006574 7 H 0.000002 -0.011833 0.000522 -0.000244 8 H -0.000005 -0.006581 -0.000245 -0.000047 9 C -0.051658 0.441174 -0.051667 -0.046122 10 H 0.002195 -0.040895 0.002195 -0.002142 11 C 0.397130 -0.106045 0.000588 0.003067 12 H -0.023618 0.003066 -0.000016 -0.000058 13 H 0.469661 0.000587 0.001812 -0.000016 14 C 0.000587 5.304013 0.397103 0.389709 15 H 0.001812 0.397103 0.469739 -0.023630 16 H -0.000016 0.389709 -0.023630 0.470998 Mulliken atomic charges: 1 1 C -0.248222 2 H 0.210773 3 C -0.414396 4 H 0.214473 5 H 0.218661 6 C -0.414325 7 H 0.218591 8 H 0.214441 9 C -0.248224 10 H 0.210788 11 C -0.414402 12 H 0.214465 13 H 0.218660 14 C -0.414329 15 H 0.218609 16 H 0.214436 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.037449 3 C 0.018738 6 C 0.018707 9 C -0.037436 11 C 0.018724 14 C 0.018716 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6353 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0003 Y= -0.0005 Z= -0.0001 Tot= 0.0006 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9743 YY= -35.6226 ZZ= -36.6082 XY= -0.0027 XZ= 1.9055 YZ= 0.0006 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2392 YY= 3.1124 ZZ= 2.1268 XY= -0.0027 XZ= 1.9055 YZ= 0.0006 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0057 YYY= -0.0075 ZZZ= 0.0002 XYY= 0.0009 XXY= 0.0079 XXZ= 0.0029 XZZ= -0.0011 YZZ= 0.0010 YYZ= -0.0005 XYZ= -0.0029 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8900 YYYY= -307.7559 ZZZZ= -87.0859 XXXY= -0.0184 XXXZ= 13.5697 YYYX= -0.0043 YYYZ= 0.0032 ZZZX= 2.5938 ZZZY= 0.0018 XXYY= -116.4077 XXZZ= -78.7460 YYZZ= -68.7534 XXYZ= 0.0028 YYXZ= 4.1283 ZZXY= -0.0024 N-N= 2.277257223225D+02 E-N=-9.937248201664D+02 KE= 2.311165104313D+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 -0.000015108 0.000077102 -0.000032845 2 1 0.000006995 -0.000013616 0.000009181 3 6 0.010932696 -0.000091690 -0.002593140 4 1 0.000002104 0.000008139 0.000012482 5 1 -0.000010367 0.000008316 0.000015694 6 6 0.011018198 0.000040048 -0.002614825 7 1 0.000043999 -0.000018038 -0.000023517 8 1 0.000006716 -0.000010447 0.000006112 9 6 0.000021231 0.000068442 0.000024823 10 1 -0.000008512 -0.000010054 0.000000040 11 6 -0.010941379 -0.000107252 0.002588311 12 1 -0.000005003 0.000002225 -0.000008210 13 1 0.000009297 0.000009412 -0.000011458 14 6 -0.011012618 0.000027550 0.002640411 15 1 -0.000027939 -0.000005421 -0.000017484 16 1 -0.000020310 0.000015285 0.000004423 ------------------------------------------------------------------- Cartesian Forces: Max 0.011018198 RMS 0.003257013 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003376126 RMS 0.001074224 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018714 RMS(Int)= 0.00051375 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051375 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.440216 -0.000523 -0.304870 2 1 0 -1.803427 -0.000663 -1.317721 3 6 0 -1.069538 -1.208319 0.253694 4 1 0 -1.357241 -2.129694 -0.218272 5 1 0 -0.894369 -1.275302 1.310220 6 6 0 -1.070815 1.207806 0.253567 7 1 0 -0.896538 1.275353 1.310110 8 1 0 -1.358989 2.128684 -0.218603 9 6 0 1.440262 0.000343 0.304877 10 1 0 1.803800 0.000435 1.317595 11 6 0 1.070325 -1.207677 -0.253666 12 1 0 1.358712 -2.128865 0.218236 13 1 0 0.895124 -1.274763 -1.310184 14 6 0 1.069956 1.208372 -0.253556 15 1 0 0.895166 1.275589 -1.309980 16 1 0 1.357917 2.129428 0.218327 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076007 0.000000 3 C 1.381364 2.113380 0.000000 4 H 2.132546 2.437344 1.074457 0.000000 5 H 2.128738 3.058949 1.073041 1.811222 0.000000 6 C 1.381437 2.113307 2.416126 3.382836 2.704343 7 H 2.128757 3.058785 2.704546 3.760658 2.550656 8 H 2.132501 2.437151 3.382667 4.258378 3.760358 9 C 2.944307 3.626892 2.786141 3.554823 2.844027 10 H 3.627125 4.467324 3.293789 4.109564 2.984573 11 C 2.786155 3.293562 2.199189 2.597008 2.512039 12 H 3.554922 4.109444 2.597125 2.750807 2.645255 13 H 2.843968 2.984220 2.511977 2.645058 3.173138 14 C 2.786579 3.294017 3.267283 4.127374 3.531657 15 H 2.844770 2.985178 3.531988 4.226242 4.071232 16 H 3.555274 4.109845 4.127269 5.069795 4.225779 6 7 8 9 10 6 C 0.000000 7 H 1.072949 0.000000 8 H 1.074246 1.810801 0.000000 9 C 2.786774 2.845485 3.555232 0.000000 10 H 3.294436 2.986185 4.110059 1.075992 0.000000 11 C 3.267465 3.532618 4.127239 1.381353 2.113382 12 H 4.127616 4.226942 5.069856 2.132529 2.437337 13 H 3.531767 4.071742 4.225639 2.128730 3.058929 14 C 2.200017 2.513292 2.597685 1.381415 2.113328 15 H 2.512838 3.174126 2.645768 2.128649 3.058723 16 H 2.597954 2.646508 2.751815 2.132434 2.437174 11 12 13 14 15 11 C 0.000000 12 H 1.074450 0.000000 13 H 1.073045 1.811207 0.000000 14 C 2.416049 3.382767 2.704253 0.000000 15 H 2.704273 3.760402 2.550351 1.072894 0.000000 16 H 3.382567 4.258293 3.760191 1.074216 1.810774 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 -1.440216 -0.000529 -0.304870 2 1 0 -1.803427 -0.000669 -1.317721 3 6 0 -1.069538 -1.208324 0.253694 4 1 0 -1.357240 -2.129700 -0.218272 5 1 0 -0.894368 -1.275307 1.310220 6 6 0 -1.070815 1.207801 0.253567 7 1 0 -0.896539 1.275348 1.310110 8 1 0 -1.358990 2.128678 -0.218603 9 6 0 1.440262 0.000339 0.304877 10 1 0 1.803800 0.000431 1.317595 11 6 0 1.070326 -1.207681 -0.253666 12 1 0 1.358713 -2.128868 0.218236 13 1 0 0.895125 -1.274766 -1.310184 14 6 0 1.069955 1.208368 -0.253556 15 1 0 0.895165 1.275585 -1.309980 16 1 0 1.357915 2.129424 0.218327 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613372 3.6645837 2.3302801 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 227.7210155359 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) = -231.615202066 A.U. after 8 cycles Convg = 0.9094D-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 0.000027907 0.000143613 0.000060550 2 1 0.000010780 -0.000015901 0.000010976 3 6 0.010958025 -0.000102535 -0.002596030 4 1 0.000049145 0.000113919 0.000083813 5 1 -0.000036347 0.000001578 -0.000098870 6 6 0.010889021 -0.000125199 -0.002630435 7 1 0.000057047 -0.000024612 -0.000035761 8 1 0.000007227 0.000008937 -0.000015860 9 6 -0.000021866 0.000134941 -0.000068583 10 1 -0.000012283 -0.000012342 -0.000001763 11 6 -0.010966681 -0.000118112 0.002591243 12 1 -0.000052145 0.000107998 -0.000079549 13 1 0.000035294 0.000002690 0.000103085 14 6 -0.010883331 -0.000137655 0.002656022 15 1 -0.000040979 -0.000011999 -0.000005241 16 1 -0.000020816 0.000034679 0.000026402 ------------------------------------------------------------------- Cartesian Forces: Max 0.010966681 RMS 0.003243506 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003318383 RMS 0.001059378 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018710 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 -1.440216 -0.000611 -0.304870 2 1 0 -1.803427 -0.000758 -1.317721 3 6 0 -1.069936 -1.208296 0.253790 4 1 0 -1.357282 -2.129615 -0.218010 5 1 0 -0.894403 -1.275313 1.310104 6 6 0 -1.070417 1.207830 0.253471 7 1 0 -0.896505 1.275342 1.310226 8 1 0 -1.358948 2.128763 -0.218866 9 6 0 1.440262 0.000255 0.304877 10 1 0 1.803800 0.000339 1.317595 11 6 0 1.070723 -1.207654 -0.253762 12 1 0 1.358752 -2.128785 0.217973 13 1 0 0.895158 -1.274774 -1.310068 14 6 0 1.069558 1.208395 -0.253461 15 1 0 0.895132 1.275577 -1.310097 16 1 0 1.357876 2.129507 0.218589 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.076007 0.000000 3 C 1.381199 2.113245 0.000000 4 H 2.132389 2.437302 1.074240 0.000000 5 H 2.128596 3.058804 1.072894 1.810862 0.000000 6 C 1.381602 2.113442 2.416125 3.382768 2.704339 7 H 2.128899 3.058929 2.704550 3.760525 2.550656 8 H 2.132659 2.437192 3.382735 4.258378 3.760490 9 C 2.944307 3.626892 2.786449 3.554717 2.843979 10 H 3.627125 4.467324 3.294061 4.109407 2.984567 11 C 2.786463 3.293835 2.200007 2.597403 2.512364 12 H 3.554816 4.109287 2.597520 2.750805 2.645349 13 H 2.843921 2.984214 2.512303 2.645152 3.172984 14 C 2.786271 3.293744 3.267282 4.127121 3.531385 15 H 2.844818 2.985183 3.532260 4.226270 4.071232 16 H 3.555380 4.110003 4.127522 5.069795 4.225750 6 7 8 9 10 6 C 0.000000 7 H 1.073096 0.000000 8 H 1.074463 1.811161 0.000000 9 C 2.786465 2.845532 3.555338 0.000000 10 H 3.294164 2.986190 4.110216 1.075992 0.000000 11 C 3.267465 3.532890 4.127493 1.381188 2.113247 12 H 4.127363 4.226971 5.069856 2.132371 2.437295 13 H 3.531495 4.071742 4.225610 2.128587 3.058784 14 C 2.199199 2.512967 2.597290 1.381581 2.113463 15 H 2.512512 3.174280 2.645674 2.128791 3.058868 16 H 2.597559 2.646413 2.751818 2.132592 2.437215 11 12 13 14 15 11 C 0.000000 12 H 1.074234 0.000000 13 H 1.072898 1.810847 0.000000 14 C 2.416049 3.382699 2.704249 0.000000 15 H 2.704277 3.760269 2.550351 1.073041 0.000000 16 H 3.382634 4.258292 3.760323 1.074433 1.811134 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 -1.440216 -0.000607 -0.304870 2 1 0 -1.803427 -0.000755 -1.317721 3 6 0 -1.069935 -1.208292 0.253790 4 1 0 -1.357281 -2.129611 -0.218010 5 1 0 -0.894402 -1.275309 1.310104 6 6 0 -1.070418 1.207833 0.253471 7 1 0 -0.896506 1.275345 1.310226 8 1 0 -1.358950 2.128766 -0.218866 9 6 0 1.440262 0.000260 0.304877 10 1 0 1.803800 0.000345 1.317595 11 6 0 1.070724 -1.207649 -0.253762 12 1 0 1.358754 -2.128780 0.217973 13 1 0 0.895159 -1.274769 -1.310068 14 6 0 1.069557 1.208400 -0.253461 15 1 0 0.895132 1.275582 -1.310097 16 1 0 1.357875 2.129512 0.218589 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5613375 3.6645837 2.3302801 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 227.7210180381 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) = -231.615202185 A.U. after 8 cycles Convg = 0.3491D-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 0.000027923 0.000010183 0.000060422 2 1 0.000010737 -0.000011335 0.000010985 3 6 0.010803271 0.000073577 -0.002608823 4 1 0.000002646 -0.000011257 -0.000009495 5 1 0.000002669 0.000014897 0.000003450 6 6 0.011043702 0.000051234 -0.002617493 7 1 0.000018138 -0.000011324 -0.000138234 8 1 0.000053852 -0.000116165 0.000077516 9 6 -0.000021825 0.000001508 -0.000068482 10 1 -0.000012266 -0.000007772 -0.000001766 11 6 -0.010812031 0.000058091 0.002604009 12 1 -0.000005522 -0.000017170 0.000013759 13 1 -0.000003752 0.000015982 0.000000779 14 6 -0.011038077 0.000038738 0.002643210 15 1 -0.000002016 0.000001329 0.000097158 16 1 -0.000067450 -0.000090517 -0.000066996 ------------------------------------------------------------------- Cartesian Forces: Max 0.011043702 RMS 0.003243362 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003337763 RMS 0.001059214 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 --- -0.04176 -0.00018 0.01621 0.01711 0.01739 Eigenvalues --- 0.01857 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02402 0.02424 0.02567 0.02609 Eigenvalues --- 0.02855 0.10579 0.12561 0.13774 0.14440 Eigenvalues --- 0.15078 0.15214 0.15258 0.15347 0.15672 Eigenvalues --- 0.15749 0.15997 0.18772 0.32777 0.33017 Eigenvalues --- 0.33537 0.33758 0.33815 0.34932 0.35819 Eigenvalues --- 0.36471 0.36482 0.36643 0.43587 0.43876 Eigenvalues --- 0.45361 0.461651000.000001000.000001000.00000 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: R11 R20 R22 R25 R12 1 0.37482 -0.37463 -0.21762 -0.21754 0.21701 R14 D3 D11 D16 D8 1 0.21695 0.16478 0.16474 0.16398 0.16398 RFO step: Lambda0=5.640079279D-09 Lambda=-7.49854977D-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)= 0.01562348 RMS(Int)= 0.00039107 Iteration 2 RMS(Cart)= 0.00030234 RMS(Int)= 0.00027119 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03336 -0.00001 0.00000 -0.00107 -0.00107 2.03228 R2 2.60998 0.00125 0.00000 0.00029 0.00020 2.61018 R3 2.61043 0.00120 0.00000 -0.00026 -0.00035 2.61008 R4 5.26573 -0.00163 0.00000 -0.04272 -0.04280 5.22293 R5 5.37435 -0.00032 0.00000 -0.01803 -0.01774 5.35661 R6 5.26595 -0.00165 0.00000 -0.04258 -0.04266 5.22329 R7 5.37595 -0.00033 0.00000 -0.01828 -0.01798 5.35797 R8 2.03008 0.00062 0.00000 0.00077 0.00077 2.03086 R9 2.02746 0.00072 0.00000 -0.00026 -0.00026 2.02720 R10 5.26570 -0.00163 0.00000 -0.04271 -0.04279 5.22291 R11 4.15738 -0.00335 0.00000 -0.10041 -0.10049 4.05689 R12 4.90848 -0.00116 0.00000 -0.06861 -0.06863 4.83986 R13 4.74755 -0.00129 0.00000 -0.06351 -0.06366 4.68388 R14 4.90826 -0.00116 0.00000 -0.06854 -0.06855 4.83971 R15 5.37446 -0.00032 0.00000 -0.01805 -0.01775 5.35671 R16 4.74766 -0.00129 0.00000 -0.06353 -0.06368 4.68398 R17 2.02756 0.00072 0.00000 -0.00019 -0.00019 2.02737 R18 2.03010 0.00063 0.00000 0.00084 0.00084 2.03094 R19 5.26631 -0.00165 0.00000 -0.04264 -0.04272 5.22360 R20 4.15740 -0.00338 0.00000 -0.10043 -0.10052 4.05688 R21 4.74856 -0.00132 0.00000 -0.06462 -0.06477 4.68379 R22 4.90930 -0.00117 0.00000 -0.06882 -0.06883 4.84047 R23 5.37730 -0.00034 0.00000 -0.01848 -0.01818 5.35912 R24 4.74942 -0.00134 0.00000 -0.06476 -0.06491 4.68451 R25 4.90880 -0.00117 0.00000 -0.06867 -0.06868 4.84011 R26 2.03333 0.00000 0.00000 -0.00107 -0.00107 2.03226 R27 2.60996 0.00126 0.00000 0.00030 0.00021 2.61017 R28 2.61039 0.00123 0.00000 -0.00024 -0.00033 2.61006 R29 2.03007 0.00063 0.00000 0.00077 0.00078 2.03085 R30 2.02746 0.00071 0.00000 -0.00026 -0.00026 2.02720 R31 2.02746 0.00075 0.00000 -0.00017 -0.00017 2.02729 R32 2.03004 0.00065 0.00000 0.00086 0.00086 2.03090 A1 2.06134 -0.00004 0.00000 0.00278 0.00257 2.06391 A2 2.06109 -0.00001 0.00000 0.00289 0.00268 2.06377 A3 2.12890 -0.00005 0.00000 -0.01653 -0.01706 2.11184 A4 2.09501 -0.00052 0.00000 -0.01166 -0.01207 2.08294 A5 2.09056 -0.00038 0.00000 -0.00807 -0.00867 2.08189 A6 2.00714 0.00004 0.00000 -0.00307 -0.00354 2.00361 A7 2.09040 -0.00037 0.00000 -0.00798 -0.00857 2.08184 A8 2.09483 -0.00053 0.00000 -0.01162 -0.01203 2.08280 A9 2.00695 0.00004 0.00000 -0.00304 -0.00350 2.00345 A10 2.06138 -0.00004 0.00000 0.00278 0.00257 2.06394 A11 2.06118 -0.00002 0.00000 0.00288 0.00267 2.06385 A12 2.12883 -0.00005 0.00000 -0.01652 -0.01705 2.11178 A13 2.09501 -0.00052 0.00000 -0.01165 -0.01207 2.08294 A14 2.09056 -0.00038 0.00000 -0.00807 -0.00867 2.08189 A15 2.00712 0.00004 0.00000 -0.00307 -0.00353 2.00359 A16 2.09033 -0.00037 0.00000 -0.00797 -0.00856 2.08177 A17 2.09480 -0.00052 0.00000 -0.01159 -0.01200 2.08279 A18 2.00703 0.00003 0.00000 -0.00305 -0.00351 2.00352 D1 -0.25131 -0.00104 0.00000 -0.03485 -0.03468 -0.28598 D2 -2.92681 0.00104 0.00000 0.02119 0.02104 -2.90577 D3 -3.11919 -0.00062 0.00000 0.01022 0.01022 -3.10896 D4 0.48849 0.00146 0.00000 0.06626 0.06594 0.55444 D5 2.92546 -0.00104 0.00000 -0.02088 -0.02074 2.90472 D6 0.25130 0.00104 0.00000 0.03458 0.03441 0.28570 D7 -0.48981 -0.00146 0.00000 -0.06597 -0.06565 -0.55546 D8 3.11921 0.00062 0.00000 -0.01050 -0.01050 3.10871 D9 -0.25109 -0.00104 0.00000 -0.03488 -0.03470 -0.28580 D10 -2.92652 0.00103 0.00000 0.02112 0.02098 -2.90554 D11 -3.11921 -0.00061 0.00000 0.01026 0.01026 -3.10896 D12 0.48854 0.00146 0.00000 0.06626 0.06594 0.55448 D13 2.92564 -0.00103 0.00000 -0.02088 -0.02074 2.90491 D14 0.25153 0.00103 0.00000 0.03452 0.03435 0.28588 D15 -0.48939 -0.00146 0.00000 -0.06603 -0.06571 -0.55510 D16 3.11968 0.00060 0.00000 -0.01062 -0.01062 3.10906 Item Value Threshold Converged? Maximum Force 0.003376 0.000450 NO RMS Force 0.001074 0.000300 NO Maximum Displacement 0.048285 0.001800 NO RMS Displacement 0.015717 0.001200 NO Predicted change in Energy=-2.252012D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.443289 -0.000547 -0.305288 2 1 0 -1.808321 -0.000889 -1.316880 3 6 0 -1.044380 -1.202418 0.246277 4 1 0 -1.344710 -2.122086 -0.221654 5 1 0 -0.886634 -1.267038 1.305394 6 6 0 -1.045337 1.201886 0.245612 7 1 0 -0.888558 1.267393 1.304909 8 1 0 -1.346270 2.121026 -0.223064 9 6 0 1.443344 0.000324 0.305287 10 1 0 1.808632 0.000218 1.316774 11 6 0 1.045168 -1.201793 -0.246255 12 1 0 1.346133 -2.121270 0.221634 13 1 0 0.887402 -1.266513 -1.305365 14 6 0 1.044517 1.202453 -0.245612 15 1 0 0.887295 1.267657 -1.304816 16 1 0 1.345135 2.121799 0.222818 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075438 0.000000 3 C 1.381248 2.114412 0.000000 4 H 2.125474 2.431858 1.074684 0.000000 5 H 2.123243 3.054335 1.072748 1.809092 0.000000 6 C 1.381195 2.114283 2.404304 3.369977 2.691451 7 H 2.123237 3.054224 2.691645 3.745269 2.534432 8 H 2.125381 2.431553 3.369970 4.243112 3.745187 9 C 2.950501 3.633835 2.763846 3.543379 2.834646 10 H 3.634017 4.474203 3.275970 4.100548 2.978343 11 C 2.763855 3.275792 2.146812 2.561066 2.478655 12 H 3.543443 4.100442 2.561143 2.727112 2.624785 13 H 2.834597 2.978063 2.478605 2.624644 3.156464 14 C 2.764045 3.276329 3.223174 4.094085 3.497620 15 H 2.835316 2.979211 3.498361 4.200648 4.047802 16 H 3.543805 4.101312 4.093990 5.044143 4.199640 6 7 8 9 10 6 C 0.000000 7 H 1.072838 0.000000 8 H 1.074726 1.809113 0.000000 9 C 2.764208 2.835927 3.543794 0.000000 10 H 3.276665 2.980053 4.101504 1.075426 0.000000 11 C 3.223324 3.498898 4.093976 1.381241 2.114418 12 H 4.094273 4.201235 5.044191 2.125468 2.431861 13 H 3.497714 4.048240 4.199534 2.123240 3.054322 14 C 2.146810 2.478934 2.561278 1.381182 2.114306 15 H 2.478552 3.156632 2.624355 2.123147 3.054178 16 H 2.561468 2.624941 2.728089 2.125347 2.431600 11 12 13 14 15 11 C 0.000000 12 H 1.074681 0.000000 13 H 1.072750 1.809080 0.000000 14 C 2.404246 3.369930 2.691385 0.000000 15 H 2.691404 3.745052 2.534170 1.072793 0.000000 16 H 3.369907 4.243070 3.745066 1.074707 1.809100 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 -1.445721 -0.000500 -0.293576 2 1 0 -1.818942 -0.000832 -1.302176 3 6 0 -1.042390 -1.202382 0.254739 4 1 0 -1.346528 -2.122042 -0.210741 5 1 0 -0.876065 -1.267005 1.312542 6 6 0 -1.043283 1.201922 0.254079 7 1 0 -0.877921 1.267426 1.312070 8 1 0 -1.347978 2.121070 -0.212143 9 6 0 1.445766 0.000289 0.293580 10 1 0 1.819241 0.000173 1.302072 11 6 0 1.043098 -1.201817 -0.254715 12 1 0 1.347819 -2.121303 0.210720 13 1 0 0.876750 -1.266534 -1.312511 14 6 0 1.042521 1.202428 -0.254069 15 1 0 0.876720 1.267636 -1.311965 16 1 0 1.346952 2.121767 0.211907 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6076081 3.7389608 2.3676669 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 228.9415349333 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) = -231.616930714 A.U. after 11 cycles Convg = 0.9243D-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 0.004440368 -0.000051276 -0.001963113 2 1 -0.000445051 -0.000015397 -0.000227370 3 6 0.006728352 -0.003173567 -0.001279329 4 1 0.000755645 -0.000737475 0.000415251 5 1 0.000759492 -0.000458515 0.000292080 6 6 0.006728423 0.003266348 -0.001162725 7 1 0.000789477 0.000451814 0.000226740 8 1 0.000774757 0.000717985 0.000425082 9 6 -0.004438459 -0.000057963 0.001956785 10 1 0.000444251 -0.000012270 0.000234638 11 6 -0.006733714 -0.003184933 0.001277679 12 1 -0.000756711 -0.000740662 -0.000412596 13 1 -0.000759614 -0.000457878 -0.000289535 14 6 -0.006728402 0.003257376 0.001185085 15 1 -0.000773745 0.000463019 -0.000260184 16 1 -0.000785070 0.000733394 -0.000418487 ------------------------------------------------------------------- Cartesian Forces: Max 0.006733714 RMS 0.002436665 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004814977 RMS 0.001663096 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 --- -0.04142 0.00235 0.01616 0.01717 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02188 0.02367 Eigenvalues --- 0.02432 0.02483 0.02659 0.02710 0.02728 Eigenvalues --- 0.03050 0.10189 0.12842 0.13693 0.14335 Eigenvalues --- 0.14865 0.15014 0.15323 0.15327 0.15564 Eigenvalues --- 0.15676 0.15944 0.18873 0.32625 0.32871 Eigenvalues --- 0.33408 0.33598 0.33777 0.34846 0.35776 Eigenvalues --- 0.36469 0.36482 0.36633 0.43840 0.43970 Eigenvalues --- 0.45442 0.460531000.000001000.000001000.00000 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: R11 R20 R12 R22 R14 1 0.37637 -0.37550 0.21813 -0.21812 0.21806 R25 D3 D11 D16 D8 1 -0.21804 0.16229 0.16224 0.16161 0.16161 RFO step: Lambda0=2.303854104D-09 Lambda=-5.28398109D-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)= 0.02232271 RMS(Int)= 0.00013834 Iteration 2 RMS(Cart)= 0.00007632 RMS(Int)= 0.00002796 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002796 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03228 0.00036 0.00000 0.00023 0.00023 2.03251 R2 2.61018 0.00471 0.00000 0.01047 0.01043 2.62061 R3 2.61008 0.00480 0.00000 0.01041 0.01038 2.62046 R4 5.22293 -0.00200 0.00000 -0.07594 -0.07591 5.14702 R5 5.35661 0.00048 0.00000 -0.03746 -0.03743 5.31919 R6 5.22329 -0.00199 0.00000 -0.07641 -0.07638 5.14691 R7 5.35797 0.00047 0.00000 -0.03836 -0.03832 5.31965 R8 2.03086 0.00107 0.00000 0.00200 0.00200 2.03286 R9 2.02720 0.00084 0.00000 0.00061 0.00060 2.02780 R10 5.22291 -0.00200 0.00000 -0.07591 -0.07588 5.14703 R11 4.05689 -0.00313 0.00000 -0.09137 -0.09145 3.96544 R12 4.83986 -0.00147 0.00000 -0.08910 -0.08911 4.75074 R13 4.68388 -0.00105 0.00000 -0.04771 -0.04771 4.63617 R14 4.83971 -0.00147 0.00000 -0.08901 -0.08902 4.75069 R15 5.35671 0.00048 0.00000 -0.03750 -0.03746 5.31924 R16 4.68398 -0.00105 0.00000 -0.04776 -0.04776 4.63621 R17 2.02737 0.00078 0.00000 0.00051 0.00051 2.02788 R18 2.03094 0.00105 0.00000 0.00199 0.00200 2.03293 R19 5.22360 -0.00199 0.00000 -0.07652 -0.07649 5.14710 R20 4.05688 -0.00313 0.00000 -0.09170 -0.09179 3.96510 R21 4.68379 -0.00103 0.00000 -0.04787 -0.04787 4.63591 R22 4.84047 -0.00149 0.00000 -0.09013 -0.09014 4.75033 R23 5.35912 0.00045 0.00000 -0.03875 -0.03872 5.32041 R24 4.68451 -0.00104 0.00000 -0.04812 -0.04812 4.63638 R25 4.84011 -0.00149 0.00000 -0.08996 -0.08998 4.75014 R26 2.03226 0.00037 0.00000 0.00024 0.00024 2.03250 R27 2.61017 0.00472 0.00000 0.01047 0.01044 2.62061 R28 2.61006 0.00481 0.00000 0.01042 0.01039 2.62044 R29 2.03085 0.00107 0.00000 0.00200 0.00201 2.03286 R30 2.02720 0.00084 0.00000 0.00061 0.00060 2.02780 R31 2.02729 0.00080 0.00000 0.00054 0.00053 2.02782 R32 2.03090 0.00107 0.00000 0.00200 0.00201 2.03291 A1 2.06391 -0.00119 0.00000 -0.00311 -0.00312 2.06079 A2 2.06377 -0.00116 0.00000 -0.00294 -0.00295 2.06083 A3 2.11184 0.00278 0.00000 0.00306 0.00304 2.11488 A4 2.08294 0.00072 0.00000 -0.00006 -0.00008 2.08285 A5 2.08189 -0.00006 0.00000 -0.00009 -0.00013 2.08176 A6 2.00361 -0.00069 0.00000 -0.00668 -0.00670 1.99691 A7 2.08184 -0.00004 0.00000 0.00008 0.00004 2.08188 A8 2.08280 0.00072 0.00000 0.00001 -0.00001 2.08279 A9 2.00345 -0.00070 0.00000 -0.00670 -0.00671 1.99674 A10 2.06394 -0.00119 0.00000 -0.00312 -0.00313 2.06082 A11 2.06385 -0.00117 0.00000 -0.00296 -0.00297 2.06088 A12 2.11178 0.00279 0.00000 0.00307 0.00305 2.11483 A13 2.08294 0.00072 0.00000 -0.00006 -0.00008 2.08286 A14 2.08189 -0.00006 0.00000 -0.00009 -0.00013 2.08177 A15 2.00359 -0.00069 0.00000 -0.00667 -0.00670 1.99689 A16 2.08177 -0.00004 0.00000 0.00009 0.00006 2.08183 A17 2.08279 0.00073 0.00000 0.00003 0.00000 2.08280 A18 2.00352 -0.00071 0.00000 -0.00671 -0.00673 1.99679 D1 -0.28598 0.00011 0.00000 -0.00671 -0.00670 -0.29268 D2 -2.90577 0.00038 0.00000 0.00960 0.00959 -2.89618 D3 -3.10896 -0.00119 0.00000 0.00443 0.00441 -3.10456 D4 0.55444 -0.00092 0.00000 0.02075 0.02070 0.57513 D5 2.90472 -0.00035 0.00000 -0.00918 -0.00917 2.89555 D6 0.28570 -0.00011 0.00000 0.00665 0.00664 0.29234 D7 -0.55546 0.00095 0.00000 -0.02036 -0.02031 -0.57576 D8 3.10871 0.00119 0.00000 -0.00452 -0.00450 3.10421 D9 -0.28580 0.00011 0.00000 -0.00678 -0.00676 -0.29256 D10 -2.90554 0.00037 0.00000 0.00952 0.00951 -2.89604 D11 -3.10896 -0.00118 0.00000 0.00444 0.00442 -3.10454 D12 0.55448 -0.00092 0.00000 0.02074 0.02069 0.57517 D13 2.90491 -0.00034 0.00000 -0.00922 -0.00921 2.89570 D14 0.28588 -0.00011 0.00000 0.00658 0.00657 0.29245 D15 -0.55510 0.00094 0.00000 -0.02047 -0.02042 -0.57552 D16 3.10906 0.00118 0.00000 -0.00466 -0.00464 3.10442 Item Value Threshold Converged? Maximum Force 0.004815 0.000450 NO RMS Force 0.001663 0.000300 NO Maximum Displacement 0.053004 0.001800 NO RMS Displacement 0.022357 0.001200 NO Predicted change in Energy=-1.868173D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420985 -0.000456 -0.302533 2 1 0 -1.780384 -0.000694 -1.316269 3 6 0 -1.019153 -1.208292 0.247733 4 1 0 -1.319449 -2.127802 -0.222956 5 1 0 -0.875174 -1.279523 1.308708 6 6 0 -1.019909 1.207670 0.247441 7 1 0 -0.876503 1.279498 1.308493 8 1 0 -1.320540 2.126889 -0.223692 9 6 0 1.421035 0.000416 0.302528 10 1 0 1.780584 0.000416 1.316202 11 6 0 1.019938 -1.207670 -0.247716 12 1 0 1.320826 -2.126992 0.222961 13 1 0 0.875976 -1.279004 -1.308686 14 6 0 1.019128 1.208246 -0.247468 15 1 0 0.875411 1.279820 -1.308463 16 1 0 1.319327 2.127680 0.223490 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075560 0.000000 3 C 1.386769 2.117515 0.000000 4 H 2.131254 2.435649 1.075744 0.000000 5 H 2.128384 3.057010 1.073066 1.806364 0.000000 6 C 1.386687 2.117464 2.415962 3.381771 2.708019 7 H 2.128414 3.057003 2.708257 3.761812 2.559021 8 H 2.131173 2.435526 3.381790 4.254691 3.761681 9 C 2.905714 3.587420 2.723691 3.509373 2.814821 10 H 3.587526 4.428362 3.231273 4.063069 2.948110 11 C 2.723687 3.231161 2.098418 2.513959 2.453379 12 H 3.509391 4.062989 2.513986 2.677667 2.592194 13 H 2.814793 2.947945 2.453356 2.592135 3.149171 14 C 2.723626 3.231275 3.199917 4.074158 3.492715 15 H 2.815037 2.948393 3.493110 4.196145 4.057631 16 H 3.509270 4.063132 4.074038 5.027086 4.195542 6 7 8 9 10 6 C 0.000000 7 H 1.073106 0.000000 8 H 1.075783 1.806331 0.000000 9 C 2.723730 2.815439 3.509277 0.000000 10 H 3.231482 2.948935 4.063266 1.075551 0.000000 11 C 3.200004 3.493462 4.074027 1.386765 2.117520 12 H 4.074262 4.196523 5.027108 2.131252 2.435655 13 H 3.492773 4.057923 4.195473 2.128383 3.057003 14 C 2.098239 2.453468 2.513665 1.386679 2.117483 15 H 2.453219 3.149232 2.591612 2.128350 3.056972 16 H 2.513766 2.591972 2.677475 2.131161 2.435576 11 12 13 14 15 11 C 0.000000 12 H 1.075743 0.000000 13 H 1.073067 1.806355 0.000000 14 C 2.415917 3.381736 2.707968 0.000000 15 H 2.708077 3.761651 2.558824 1.073074 0.000000 16 H 3.381750 4.254672 3.761598 1.075770 1.806325 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 -1.423160 -0.000377 -0.292161 2 1 0 -1.789939 -0.000591 -1.303250 3 6 0 -1.017390 -1.208237 0.255156 4 1 0 -1.321156 -2.127729 -0.213337 5 1 0 -0.865686 -1.279481 1.315052 6 6 0 -1.018026 1.207726 0.254881 7 1 0 -0.866886 1.279540 1.314860 8 1 0 -1.322035 2.126962 -0.214044 9 6 0 1.423193 0.000347 0.292168 10 1 0 1.790122 0.000323 1.303195 11 6 0 1.018035 -1.207716 -0.255143 12 1 0 1.322300 -2.127055 0.213323 13 1 0 0.866340 -1.279036 -1.315036 14 6 0 1.017350 1.208201 -0.254877 15 1 0 0.865907 1.279788 -1.314796 16 1 0 1.321021 2.127617 0.213885 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5687234 3.8697503 2.4094453 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 229.8872880412 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) = -231.618420526 A.U. after 10 cycles Convg = 0.4976D-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 0.001472994 -0.000082505 0.000724081 2 1 -0.000335447 -0.000000877 -0.000169941 3 6 0.004371996 0.000862968 -0.003274349 4 1 0.000040061 0.000227785 0.000366623 5 1 0.000840546 -0.000039123 0.000334098 6 6 0.004386226 -0.000739505 -0.003231359 7 1 0.000859724 0.000020698 0.000306077 8 1 0.000035756 -0.000249674 0.000378926 9 6 -0.001474558 -0.000085102 -0.000729199 10 1 0.000335340 0.000001352 0.000174705 11 6 -0.004376420 0.000853436 0.003275166 12 1 -0.000040150 0.000226237 -0.000365344 13 1 -0.000841176 -0.000038677 -0.000333192 14 6 -0.004386462 -0.000746218 0.003247797 15 1 -0.000847964 0.000029054 -0.000329218 16 1 -0.000040466 -0.000239849 -0.000374871 ------------------------------------------------------------------- Cartesian Forces: Max 0.004386462 RMS 0.001655439 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001415230 RMS 0.000613763 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 --- -0.04136 0.00236 0.01615 0.01721 0.01742 Eigenvalues --- 0.01955 0.02065 0.02107 0.02192 0.02426 Eigenvalues --- 0.02440 0.02500 0.02684 0.02740 0.02878 Eigenvalues --- 0.03034 0.10127 0.12864 0.13625 0.14267 Eigenvalues --- 0.14860 0.15001 0.15316 0.15348 0.15552 Eigenvalues --- 0.15664 0.15936 0.18926 0.32553 0.32726 Eigenvalues --- 0.33129 0.33320 0.33714 0.34786 0.35740 Eigenvalues --- 0.36462 0.36482 0.36596 0.43904 0.44210 Eigenvalues --- 0.45362 0.460101000.000001000.000001000.00000 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: R11 R20 R22 R25 R12 1 0.37632 -0.37623 -0.21894 -0.21887 0.21828 R14 D3 D11 D8 D16 1 0.21821 0.16171 0.16167 0.16095 0.16095 RFO step: Lambda0=6.084197562D-09 Lambda=-2.87437201D-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)= 0.01831398 RMS(Int)= 0.00020688 Iteration 2 RMS(Cart)= 0.00017106 RMS(Int)= 0.00009810 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009810 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03251 0.00027 0.00000 0.00037 0.00037 2.03288 R2 2.62061 -0.00050 0.00000 -0.00004 -0.00007 2.62054 R3 2.62046 -0.00041 0.00000 -0.00017 -0.00019 2.62027 R4 5.14702 -0.00062 0.00000 -0.04040 -0.04046 5.10657 R5 5.31919 -0.00060 0.00000 -0.04569 -0.04556 5.27363 R6 5.14691 -0.00060 0.00000 -0.04044 -0.04050 5.10641 R7 5.31965 -0.00060 0.00000 -0.04633 -0.04620 5.27345 R8 2.03286 -0.00021 0.00000 -0.00064 -0.00064 2.03223 R9 2.02780 0.00125 0.00000 0.00305 0.00306 2.03086 R10 5.14703 -0.00062 0.00000 -0.04042 -0.04048 5.10655 R11 3.96544 -0.00141 0.00000 -0.09343 -0.09340 3.87203 R12 4.75074 -0.00027 0.00000 -0.05962 -0.05962 4.69112 R13 4.63617 -0.00122 0.00000 -0.09183 -0.09191 4.54426 R14 4.75069 -0.00027 0.00000 -0.05961 -0.05962 4.69108 R15 5.31924 -0.00060 0.00000 -0.04574 -0.04561 5.27363 R16 4.63621 -0.00122 0.00000 -0.09186 -0.09194 4.54427 R17 2.02788 0.00122 0.00000 0.00302 0.00302 2.03090 R18 2.03293 -0.00023 0.00000 -0.00069 -0.00068 2.03225 R19 5.14710 -0.00061 0.00000 -0.04054 -0.04059 5.10651 R20 3.96510 -0.00142 0.00000 -0.09325 -0.09322 3.87187 R21 4.63591 -0.00121 0.00000 -0.09200 -0.09208 4.54383 R22 4.75033 -0.00027 0.00000 -0.05954 -0.05955 4.69078 R23 5.32041 -0.00061 0.00000 -0.04672 -0.04659 5.27382 R24 4.63638 -0.00121 0.00000 -0.09226 -0.09234 4.54404 R25 4.75014 -0.00027 0.00000 -0.05946 -0.05947 4.69067 R26 2.03250 0.00028 0.00000 0.00037 0.00037 2.03287 R27 2.62061 -0.00049 0.00000 -0.00004 -0.00007 2.62054 R28 2.62044 -0.00041 0.00000 -0.00016 -0.00019 2.62025 R29 2.03286 -0.00021 0.00000 -0.00064 -0.00064 2.03222 R30 2.02780 0.00125 0.00000 0.00305 0.00306 2.03086 R31 2.02782 0.00124 0.00000 0.00304 0.00305 2.03086 R32 2.03291 -0.00022 0.00000 -0.00068 -0.00068 2.03223 A1 2.06079 0.00000 0.00000 0.00188 0.00186 2.06265 A2 2.06083 0.00000 0.00000 0.00190 0.00187 2.06270 A3 2.11488 -0.00004 0.00000 -0.01014 -0.01032 2.10456 A4 2.08285 -0.00004 0.00000 -0.00540 -0.00554 2.07732 A5 2.08176 -0.00012 0.00000 -0.00500 -0.00522 2.07654 A6 1.99691 -0.00026 0.00000 -0.00559 -0.00575 1.99115 A7 2.08188 -0.00013 0.00000 -0.00500 -0.00522 2.07666 A8 2.08279 -0.00005 0.00000 -0.00530 -0.00544 2.07735 A9 1.99674 -0.00025 0.00000 -0.00551 -0.00567 1.99107 A10 2.06082 0.00000 0.00000 0.00188 0.00185 2.06267 A11 2.06088 -0.00001 0.00000 0.00188 0.00186 2.06274 A12 2.11483 -0.00003 0.00000 -0.01012 -0.01030 2.10453 A13 2.08286 -0.00004 0.00000 -0.00540 -0.00554 2.07732 A14 2.08177 -0.00012 0.00000 -0.00500 -0.00523 2.07654 A15 1.99689 -0.00026 0.00000 -0.00559 -0.00575 1.99114 A16 2.08183 -0.00013 0.00000 -0.00499 -0.00521 2.07662 A17 2.08280 -0.00004 0.00000 -0.00531 -0.00545 2.07735 A18 1.99679 -0.00025 0.00000 -0.00554 -0.00570 1.99109 D1 -0.29268 -0.00034 0.00000 -0.01532 -0.01525 -0.30794 D2 -2.89618 0.00059 0.00000 0.01892 0.01886 -2.87732 D3 -3.10456 -0.00022 0.00000 0.00601 0.00601 -3.09855 D4 0.57513 0.00072 0.00000 0.04024 0.04013 0.61526 D5 2.89555 -0.00058 0.00000 -0.01842 -0.01836 2.87719 D6 0.29234 0.00036 0.00000 0.01542 0.01536 0.30770 D7 -0.57576 -0.00070 0.00000 -0.03975 -0.03963 -0.61539 D8 3.10421 0.00023 0.00000 -0.00591 -0.00591 3.09830 D9 -0.29256 -0.00034 0.00000 -0.01538 -0.01531 -0.30787 D10 -2.89604 0.00059 0.00000 0.01886 0.01880 -2.87724 D11 -3.10454 -0.00021 0.00000 0.00597 0.00598 -3.09856 D12 0.57517 0.00072 0.00000 0.04021 0.04009 0.61526 D13 2.89570 -0.00057 0.00000 -0.01851 -0.01846 2.87724 D14 0.29245 0.00035 0.00000 0.01538 0.01532 0.30777 D15 -0.57552 -0.00070 0.00000 -0.03986 -0.03975 -0.61527 D16 3.10442 0.00023 0.00000 -0.00597 -0.00597 3.09845 Item Value Threshold Converged? Maximum Force 0.001415 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.041763 0.001800 NO RMS Displacement 0.018335 0.001200 NO Predicted change in Energy=-1.067868D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.420418 -0.000405 -0.307858 2 1 0 -1.794443 -0.000596 -1.316498 3 6 0 -0.997064 -1.204706 0.233856 4 1 0 -1.308005 -2.123578 -0.230357 5 1 0 -0.855470 -1.276325 1.296762 6 6 0 -0.997825 1.204075 0.233676 7 1 0 -0.856355 1.276047 1.296596 8 1 0 -1.309109 2.122739 -0.230745 9 6 0 1.420439 0.000477 0.307853 10 1 0 1.794546 0.000544 1.316457 11 6 0 0.997837 -1.204096 -0.233838 12 1 0 1.309371 -2.122764 0.230374 13 1 0 0.856278 -1.275818 -1.296742 14 6 0 0.997058 1.204655 -0.233722 15 1 0 0.855429 1.276417 -1.296616 16 1 0 1.307858 2.123535 0.230574 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075755 0.000000 3 C 1.386731 2.118795 0.000000 4 H 2.127558 2.433798 1.075408 0.000000 5 H 2.126486 3.055860 1.074684 1.804084 0.000000 6 C 1.386585 2.118696 2.408781 3.374138 2.702369 7 H 2.126446 3.055828 2.702471 3.754067 2.552372 8 H 2.127459 2.433713 3.374185 4.246317 3.754025 9 C 2.906814 3.601942 2.702270 3.499383 2.790685 10 H 3.601998 4.451212 3.227652 4.065753 2.941660 11 C 2.702278 3.227599 2.048993 2.482412 2.404725 12 H 3.499407 4.065719 2.482435 2.657617 2.557378 13 H 2.790684 2.941582 2.404718 2.557341 3.107466 14 C 2.702195 3.227617 3.162305 4.048513 3.453911 15 H 2.790591 2.941595 3.453991 4.168611 4.021104 16 H 3.499218 4.065666 4.048440 5.009308 4.168428 6 7 8 9 10 6 C 0.000000 7 H 1.074706 0.000000 8 H 1.075421 1.804064 0.000000 9 C 2.702249 2.790785 3.499217 0.000000 10 H 3.227729 2.941866 4.065738 1.075750 0.000000 11 C 3.162360 3.454181 4.048437 1.386729 2.118801 12 H 4.048582 4.168827 5.009328 2.127555 2.433805 13 H 3.453947 4.021260 4.168387 2.126484 3.055856 14 C 2.048907 2.404602 2.482195 1.386579 2.118709 15 H 2.404491 3.107242 2.556867 2.126401 3.055805 16 H 2.482255 2.557041 2.657317 2.127445 2.433742 11 12 13 14 15 11 C 0.000000 12 H 1.075406 0.000000 13 H 1.074685 1.804077 0.000000 14 C 2.408751 3.374114 2.702329 0.000000 15 H 2.702355 3.753957 2.552236 1.074687 0.000000 16 H 3.374155 4.246299 3.753961 1.075411 1.804054 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 1.426909 0.000223 -0.276234 2 1 0 1.823238 0.000357 -1.276320 3 6 0 0.991787 1.204583 0.255941 4 1 0 1.313078 2.123411 -0.201259 5 1 0 0.826636 1.276228 1.315440 6 6 0 0.992239 -1.204198 0.255790 7 1 0 0.827194 -1.276143 1.315307 8 1 0 1.313640 -2.122906 -0.201601 9 6 0 -1.426919 -0.000286 0.276246 10 1 0 -1.823329 -0.000297 1.276294 11 6 0 -0.992237 1.204227 -0.255934 12 1 0 -1.313883 2.122940 0.201241 13 1 0 -0.827103 1.275923 -1.315433 14 6 0 -0.991773 -1.204524 -0.255789 15 1 0 -0.826588 -1.276312 -1.315276 16 1 0 -1.312925 -2.123360 0.201496 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6052355 3.9510973 2.4426833 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 231.0590348701 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) = -231.619104038 A.U. after 12 cycles Convg = 0.5321D-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 0.002694717 -0.000083339 -0.001369905 2 1 -0.000093993 -0.000000843 -0.000117605 3 6 0.001993783 -0.001417574 0.001638149 4 1 0.000281134 -0.000474347 0.000134016 5 1 -0.000294215 -0.000124937 -0.000492424 6 6 0.001968775 0.001520849 0.001702458 7 1 -0.000291999 0.000113876 -0.000508321 8 1 0.000276517 0.000465745 0.000137205 9 6 -0.002694109 -0.000087131 0.001365768 10 1 0.000093459 0.000000312 0.000120612 11 6 -0.001995041 -0.001420771 -0.001637865 12 1 -0.000281460 -0.000476619 -0.000132264 13 1 0.000293752 -0.000124110 0.000493240 14 6 -0.001967886 0.001515882 -0.001694158 15 1 0.000296463 0.000119441 0.000494296 16 1 -0.000279897 0.000473567 -0.000133202 ------------------------------------------------------------------- Cartesian Forces: Max 0.002694717 RMS 0.001084656 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002357983 RMS 0.000832630 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 --- -0.04110 0.00392 0.01612 0.01723 0.01741 Eigenvalues --- 0.01989 0.02068 0.02110 0.02204 0.02460 Eigenvalues --- 0.02489 0.02543 0.02748 0.02810 0.02993 Eigenvalues --- 0.03289 0.09744 0.12871 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18860 0.32368 0.32613 Eigenvalues --- 0.33105 0.33329 0.33637 0.34714 0.35724 Eigenvalues --- 0.36468 0.36482 0.36662 0.43873 0.44257 Eigenvalues --- 0.45399 0.459121000.000001000.000001000.00000 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: R11 R20 R22 R25 R12 1 0.37776 -0.37707 -0.21923 -0.21916 0.21910 R14 D3 D11 D8 D16 1 0.21903 0.16039 0.16035 0.15970 0.15969 RFO step: Lambda0=8.785796639D-10 Lambda=-1.09086013D-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)= 0.02464180 RMS(Int)= 0.00019294 Iteration 2 RMS(Cart)= 0.00012441 RMS(Int)= 0.00003097 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003097 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03288 0.00014 0.00000 0.00021 0.00021 2.03309 R2 2.62054 0.00227 0.00000 0.00673 0.00675 2.62730 R3 2.62027 0.00235 0.00000 0.00687 0.00690 2.62716 R4 5.10657 -0.00121 0.00000 -0.08810 -0.08811 5.01846 R5 5.27363 0.00034 0.00000 -0.03820 -0.03825 5.23538 R6 5.10641 -0.00118 0.00000 -0.08825 -0.08825 5.01816 R7 5.27345 0.00035 0.00000 -0.03859 -0.03864 5.23481 R8 2.03223 0.00068 0.00000 0.00170 0.00171 2.03393 R9 2.03086 -0.00081 0.00000 -0.00342 -0.00341 2.02745 R10 5.10655 -0.00121 0.00000 -0.08809 -0.08809 5.01846 R11 3.87203 -0.00098 0.00000 -0.08777 -0.08769 3.78435 R12 4.69112 -0.00071 0.00000 -0.09101 -0.09102 4.60010 R13 4.54426 0.00037 0.00000 -0.02426 -0.02425 4.52001 R14 4.69108 -0.00071 0.00000 -0.09094 -0.09095 4.60013 R15 5.27363 0.00034 0.00000 -0.03822 -0.03827 5.23536 R16 4.54427 0.00037 0.00000 -0.02429 -0.02429 4.51999 R17 2.03090 -0.00083 0.00000 -0.00346 -0.00345 2.02744 R18 2.03225 0.00067 0.00000 0.00168 0.00168 2.03393 R19 5.10651 -0.00119 0.00000 -0.08838 -0.08839 5.01812 R20 3.87187 -0.00098 0.00000 -0.08809 -0.08800 3.78387 R21 4.54383 0.00039 0.00000 -0.02444 -0.02444 4.51939 R22 4.69078 -0.00071 0.00000 -0.09107 -0.09108 4.59970 R23 5.27382 0.00034 0.00000 -0.03901 -0.03905 5.23477 R24 4.54404 0.00038 0.00000 -0.02467 -0.02466 4.51938 R25 4.69067 -0.00071 0.00000 -0.09094 -0.09095 4.59972 R26 2.03287 0.00015 0.00000 0.00022 0.00022 2.03309 R27 2.62054 0.00227 0.00000 0.00673 0.00676 2.62730 R28 2.62025 0.00236 0.00000 0.00688 0.00691 2.62716 R29 2.03222 0.00068 0.00000 0.00171 0.00171 2.03393 R30 2.03086 -0.00081 0.00000 -0.00342 -0.00341 2.02745 R31 2.03086 -0.00082 0.00000 -0.00343 -0.00342 2.02744 R32 2.03223 0.00068 0.00000 0.00169 0.00170 2.03393 A1 2.06265 -0.00047 0.00000 -0.00018 -0.00021 2.06244 A2 2.06270 -0.00048 0.00000 -0.00019 -0.00022 2.06248 A3 2.10456 0.00123 0.00000 -0.00219 -0.00217 2.10239 A4 2.07732 0.00035 0.00000 -0.00142 -0.00147 2.07585 A5 2.07654 0.00001 0.00000 -0.00147 -0.00150 2.07504 A6 1.99115 -0.00027 0.00000 -0.00551 -0.00556 1.98559 A7 2.07666 0.00001 0.00000 -0.00158 -0.00161 2.07505 A8 2.07735 0.00034 0.00000 -0.00144 -0.00149 2.07587 A9 1.99107 -0.00026 0.00000 -0.00546 -0.00552 1.98555 A10 2.06267 -0.00047 0.00000 -0.00019 -0.00022 2.06245 A11 2.06274 -0.00048 0.00000 -0.00022 -0.00025 2.06249 A12 2.10453 0.00123 0.00000 -0.00216 -0.00215 2.10238 A13 2.07732 0.00035 0.00000 -0.00142 -0.00147 2.07585 A14 2.07654 0.00001 0.00000 -0.00147 -0.00150 2.07504 A15 1.99114 -0.00027 0.00000 -0.00550 -0.00556 1.98559 A16 2.07662 0.00001 0.00000 -0.00154 -0.00157 2.07505 A17 2.07735 0.00035 0.00000 -0.00143 -0.00148 2.07587 A18 1.99109 -0.00026 0.00000 -0.00548 -0.00554 1.98556 D1 -0.30794 0.00011 0.00000 -0.01050 -0.01051 -0.31844 D2 -2.87732 0.00002 0.00000 0.00708 0.00709 -2.87023 D3 -3.09855 -0.00069 0.00000 -0.00234 -0.00232 -3.10087 D4 0.61526 -0.00078 0.00000 0.01524 0.01527 0.63053 D5 2.87719 0.00000 0.00000 -0.00681 -0.00682 2.87037 D6 0.30770 -0.00010 0.00000 0.01091 0.01091 0.31861 D7 -0.61539 0.00079 0.00000 -0.01497 -0.01500 -0.63039 D8 3.09830 0.00070 0.00000 0.00275 0.00273 3.10103 D9 -0.30787 0.00011 0.00000 -0.01056 -0.01056 -0.31844 D10 -2.87724 0.00002 0.00000 0.00700 0.00701 -2.87023 D11 -3.09856 -0.00069 0.00000 -0.00234 -0.00232 -3.10088 D12 0.61526 -0.00078 0.00000 0.01523 0.01526 0.63052 D13 2.87724 0.00000 0.00000 -0.00686 -0.00686 2.87038 D14 0.30777 -0.00010 0.00000 0.01083 0.01083 0.31860 D15 -0.61527 0.00079 0.00000 -0.01508 -0.01511 -0.63037 D16 3.09845 0.00069 0.00000 0.00261 0.00259 3.10104 Item Value Threshold Converged? Maximum Force 0.002358 0.000450 NO RMS Force 0.000833 0.000300 NO Maximum Displacement 0.077244 0.001800 NO RMS Displacement 0.024696 0.001200 NO Predicted change in Energy=-5.543428D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.393091 -0.000383 -0.304897 2 1 0 -1.753674 -0.000505 -1.318538 3 6 0 -0.971275 -1.207082 0.241821 4 1 0 -1.281609 -2.126520 -0.223764 5 1 0 -0.850556 -1.280251 1.305374 6 6 0 -0.971893 1.206475 0.241764 7 1 0 -0.851082 1.279704 1.305299 8 1 0 -1.282797 2.125763 -0.223742 9 6 0 1.393101 0.000498 0.304879 10 1 0 1.753670 0.000635 1.318523 11 6 0 0.972041 -1.206479 -0.241804 12 1 0 1.282934 -2.125713 0.223815 13 1 0 0.851380 -1.279757 -1.305356 14 6 0 0.971169 1.207072 -0.241843 15 1 0 0.850323 1.280170 -1.305382 16 1 0 1.281489 2.126575 0.223624 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075866 0.000000 3 C 1.390306 2.121956 0.000000 4 H 2.130603 2.437481 1.076311 0.000000 5 H 2.127293 3.055860 1.072879 1.800067 0.000000 6 C 1.390235 2.121915 2.413557 3.379571 2.707360 7 H 2.127235 3.055835 2.707311 3.758424 2.559955 8 H 2.130551 2.437482 3.379593 4.252283 3.758451 9 C 2.852138 3.540858 2.655654 3.457997 2.770433 10 H 3.540847 4.388115 3.169099 4.014519 2.902212 11 C 2.655654 3.169109 2.002591 2.434285 2.391874 12 H 3.457986 4.014517 2.434269 2.603307 2.536997 13 H 2.770445 2.902235 2.391884 2.537024 3.116488 14 C 2.655494 3.168956 3.136105 4.023453 3.449541 15 H 2.770144 2.901914 3.449417 4.161799 4.032963 16 H 3.457841 4.014342 4.023498 4.985824 4.162001 6 7 8 9 10 6 C 0.000000 7 H 1.072877 0.000000 8 H 1.076311 1.800045 0.000000 9 C 2.655477 2.770120 3.457835 0.000000 10 H 3.168936 2.901883 4.014335 1.075865 0.000000 11 C 3.136091 3.449408 4.023488 1.390305 2.121954 12 H 4.023437 4.161790 4.985812 2.130606 2.437485 13 H 3.449530 4.032957 4.161991 2.127292 3.055859 14 C 2.002340 2.391553 2.434067 1.390235 2.121920 15 H 2.391561 3.116158 2.536765 2.127230 3.055834 16 H 2.434058 2.536744 2.603017 2.130554 2.437495 11 12 13 14 15 11 C 0.000000 12 H 1.076311 0.000000 13 H 1.072880 1.800068 0.000000 14 C 2.413551 3.379569 2.707347 0.000000 15 H 2.707293 3.758408 2.559927 1.072875 0.000000 16 H 3.379590 4.252288 3.758440 1.076310 1.800045 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 1.397861 -0.000183 -0.282249 2 1 0 1.774836 -0.000233 -1.289909 3 6 0 0.967732 1.206701 0.257537 4 1 0 1.285957 2.126001 -0.202968 5 1 0 0.829810 1.279944 1.318991 6 6 0 0.967354 -1.206856 0.257527 7 1 0 0.829280 -1.280011 1.318964 8 1 0 1.285387 -2.126282 -0.202862 9 6 0 -1.397854 0.000099 0.282259 10 1 0 -1.774815 0.000134 1.289922 11 6 0 -0.967485 1.206890 -0.257542 12 1 0 -1.285508 2.126263 0.202960 13 1 0 -0.829560 1.280095 -1.318998 14 6 0 -0.967609 -1.206661 -0.257530 15 1 0 -0.829561 -1.279832 -1.318968 16 1 0 -1.285818 -2.126025 0.202857 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800751 4.1005507 2.4973575 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 232.3799656850 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) = -231.619105367 A.U. after 10 cycles Convg = 0.5118D-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 -0.003095698 -0.000072698 0.000866912 2 1 -0.000082577 0.000000557 0.000097640 3 6 -0.001491115 0.000610228 -0.003324172 4 1 -0.000619181 0.000208754 0.000247209 5 1 0.000783468 0.000019632 0.001034394 6 6 -0.001470600 -0.000538944 -0.003277338 7 1 0.000766417 -0.000019069 0.001039626 8 1 -0.000619821 -0.000209086 0.000245729 9 6 0.003097510 -0.000071130 -0.000869695 10 1 0.000082665 0.000001198 -0.000096594 11 6 0.001490170 0.000608578 0.003324460 12 1 0.000619829 0.000209810 -0.000247468 13 1 -0.000783849 0.000019248 -0.001033920 14 6 0.001468813 -0.000539981 0.003279788 15 1 -0.000766804 -0.000018987 -0.001041113 16 1 0.000620773 -0.000208111 -0.000245459 ------------------------------------------------------------------- Cartesian Forces: Max 0.003324460 RMS 0.001315621 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001793179 RMS 0.000823263 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 --- -0.04103 0.00258 0.01610 0.01728 0.01744 Eigenvalues --- 0.02012 0.02067 0.02112 0.02205 0.02468 Eigenvalues --- 0.02519 0.02566 0.02783 0.02850 0.03139 Eigenvalues --- 0.03955 0.09833 0.12999 0.13492 0.14130 Eigenvalues --- 0.14721 0.14854 0.15292 0.15322 0.15480 Eigenvalues --- 0.15618 0.15893 0.18969 0.32311 0.32427 Eigenvalues --- 0.32737 0.32919 0.33558 0.34654 0.35646 Eigenvalues --- 0.36473 0.36482 0.36710 0.43883 0.44649 Eigenvalues --- 0.45301 0.458801000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R11 R22 R25 R12 1 0.37747 -0.37717 0.22063 0.22056 -0.21960 R14 D3 D11 D8 D16 1 -0.21953 -0.15951 -0.15947 -0.15878 -0.15877 RFO step: Lambda0=9.912115503D-09 Lambda=-4.99943080D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01487547 RMS(Int)= 0.00010006 Iteration 2 RMS(Cart)= 0.00008092 RMS(Int)= 0.00003811 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003811 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03309 -0.00006 0.00000 -0.00009 -0.00009 2.03301 R2 2.62730 -0.00134 0.00000 -0.00103 -0.00100 2.62630 R3 2.62716 -0.00127 0.00000 -0.00099 -0.00096 2.62620 R4 5.01846 0.00159 0.00000 0.03150 0.03146 5.04992 R5 5.23538 -0.00034 0.00000 -0.00410 -0.00410 5.23128 R6 5.01816 0.00160 0.00000 0.03155 0.03151 5.04967 R7 5.23481 -0.00033 0.00000 -0.00409 -0.00410 5.23072 R8 2.03393 -0.00067 0.00000 -0.00104 -0.00102 2.03291 R9 2.02745 0.00179 0.00000 0.00368 0.00370 2.03114 R10 5.01846 0.00159 0.00000 0.03150 0.03146 5.04992 R11 3.78435 0.00042 0.00000 0.00645 0.00663 3.79098 R12 4.60010 0.00097 0.00000 0.02484 0.02482 4.62492 R13 4.52001 -0.00104 0.00000 -0.03333 -0.03337 4.48664 R14 4.60013 0.00097 0.00000 0.02483 0.02480 4.62493 R15 5.23536 -0.00034 0.00000 -0.00409 -0.00409 5.23127 R16 4.51999 -0.00104 0.00000 -0.03333 -0.03336 4.48663 R17 2.02744 0.00178 0.00000 0.00366 0.00368 2.03113 R18 2.03393 -0.00067 0.00000 -0.00103 -0.00102 2.03292 R19 5.01812 0.00160 0.00000 0.03157 0.03153 5.04965 R20 3.78387 0.00041 0.00000 0.00689 0.00707 3.79095 R21 4.51939 -0.00102 0.00000 -0.03268 -0.03271 4.48668 R22 4.59970 0.00096 0.00000 0.02495 0.02493 4.62463 R23 5.23477 -0.00033 0.00000 -0.00411 -0.00412 5.23065 R24 4.51938 -0.00102 0.00000 -0.03271 -0.03274 4.48664 R25 4.59972 0.00096 0.00000 0.02498 0.02495 4.62467 R26 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R27 2.62730 -0.00134 0.00000 -0.00102 -0.00099 2.62630 R28 2.62716 -0.00127 0.00000 -0.00099 -0.00096 2.62620 R29 2.03393 -0.00068 0.00000 -0.00104 -0.00102 2.03291 R30 2.02745 0.00179 0.00000 0.00368 0.00370 2.03114 R31 2.02744 0.00178 0.00000 0.00367 0.00369 2.03113 R32 2.03393 -0.00067 0.00000 -0.00103 -0.00101 2.03292 A1 2.06244 0.00034 0.00000 0.00052 0.00052 2.06296 A2 2.06248 0.00033 0.00000 0.00053 0.00054 2.06302 A3 2.10239 -0.00084 0.00000 -0.00165 -0.00165 2.10074 A4 2.07585 0.00001 0.00000 0.00078 0.00077 2.07661 A5 2.07504 -0.00020 0.00000 -0.00162 -0.00163 2.07341 A6 1.98559 0.00000 0.00000 -0.00042 -0.00042 1.98517 A7 2.07505 -0.00020 0.00000 -0.00157 -0.00158 2.07347 A8 2.07587 0.00001 0.00000 0.00082 0.00080 2.07667 A9 1.98555 0.00000 0.00000 -0.00038 -0.00038 1.98517 A10 2.06245 0.00034 0.00000 0.00051 0.00051 2.06296 A11 2.06249 0.00033 0.00000 0.00052 0.00053 2.06302 A12 2.10238 -0.00084 0.00000 -0.00164 -0.00165 2.10073 A13 2.07585 0.00001 0.00000 0.00078 0.00076 2.07662 A14 2.07504 -0.00020 0.00000 -0.00161 -0.00163 2.07341 A15 1.98559 0.00000 0.00000 -0.00042 -0.00041 1.98517 A16 2.07505 -0.00020 0.00000 -0.00157 -0.00158 2.07347 A17 2.07587 0.00001 0.00000 0.00081 0.00080 2.07667 A18 1.98556 0.00000 0.00000 -0.00039 -0.00038 1.98517 D1 -0.31844 -0.00014 0.00000 0.00050 0.00048 -0.31797 D2 -2.87023 0.00020 0.00000 0.00291 0.00293 -2.86729 D3 -3.10087 0.00032 0.00000 0.00222 0.00221 -3.09866 D4 0.63053 0.00066 0.00000 0.00464 0.00467 0.63520 D5 2.87037 -0.00019 0.00000 -0.00284 -0.00287 2.86751 D6 0.31861 0.00015 0.00000 -0.00066 -0.00064 0.31798 D7 -0.63039 -0.00065 0.00000 -0.00457 -0.00461 -0.63500 D8 3.10103 -0.00031 0.00000 -0.00239 -0.00238 3.09866 D9 -0.31844 -0.00014 0.00000 0.00048 0.00046 -0.31798 D10 -2.87023 0.00020 0.00000 0.00290 0.00292 -2.86731 D11 -3.10088 0.00032 0.00000 0.00223 0.00222 -3.09866 D12 0.63052 0.00066 0.00000 0.00465 0.00468 0.63520 D13 2.87038 -0.00019 0.00000 -0.00286 -0.00288 2.86750 D14 0.31860 0.00015 0.00000 -0.00066 -0.00064 0.31796 D15 -0.63037 -0.00065 0.00000 -0.00461 -0.00464 -0.63502 D16 3.10104 -0.00031 0.00000 -0.00242 -0.00240 3.09863 Item Value Threshold Converged? Maximum Force 0.001793 0.000450 NO RMS Force 0.000823 0.000300 NO Maximum Displacement 0.054741 0.001800 NO RMS Displacement 0.014866 0.001200 NO Predicted change in Energy=-2.526008D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.407083 -0.000367 -0.310276 2 1 0 -1.782642 -0.000427 -1.318416 3 6 0 -0.975945 -1.206068 0.229993 4 1 0 -1.291039 -2.125861 -0.230418 5 1 0 -0.842351 -1.278321 1.294043 6 6 0 -0.976633 1.205449 0.230153 7 1 0 -0.842880 1.277618 1.294180 8 1 0 -1.292208 2.125169 -0.230081 9 6 0 1.407097 0.000520 0.310249 10 1 0 1.782634 0.000734 1.318397 11 6 0 0.976712 -1.205470 -0.229975 12 1 0 1.292368 -2.125049 0.230475 13 1 0 0.843169 -1.277847 -1.294023 14 6 0 0.975906 1.206047 -0.230235 15 1 0 0.842137 1.278093 -1.294269 16 1 0 1.290887 2.125983 0.229976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075821 0.000000 3 C 1.389779 2.121768 0.000000 4 H 2.130156 2.437803 1.075769 0.000000 5 H 2.127423 3.056485 1.074835 1.801006 0.000000 6 C 1.389728 2.121757 2.411517 3.377662 2.705366 7 H 2.127405 3.056503 2.705346 3.756183 2.555939 8 H 2.130149 2.437860 3.377697 4.251030 3.756204 9 C 2.881782 3.581479 2.672301 3.477608 2.768267 10 H 3.581462 4.434409 3.201680 4.045824 2.920123 11 C 2.672302 3.201698 2.006101 2.447410 2.374221 12 H 3.477603 4.045834 2.447401 2.624198 2.530840 13 H 2.768276 2.920151 2.374228 2.530855 3.088538 14 C 2.672168 3.201454 3.136851 4.029969 3.435341 15 H 2.767976 2.919702 3.435091 4.155613 4.009003 16 H 3.477396 4.045457 4.030025 4.995646 4.155987 6 7 8 9 10 6 C 0.000000 7 H 1.074826 0.000000 8 H 1.075774 1.801003 0.000000 9 C 2.672160 2.767941 3.477405 0.000000 10 H 3.201432 2.919648 4.045450 1.075821 0.000000 11 C 3.136846 3.435068 4.030032 1.389779 2.121767 12 H 4.029961 4.155587 4.995649 2.130158 2.437804 13 H 3.435339 4.008985 4.156000 2.127423 3.056486 14 C 2.006083 2.374226 2.447270 1.389728 2.121757 15 H 2.374250 3.088584 2.530902 2.127404 3.056502 16 H 2.447250 2.530853 2.623745 2.130151 2.437860 11 12 13 14 15 11 C 0.000000 12 H 1.075769 0.000000 13 H 1.074835 1.801007 0.000000 14 C 2.411517 3.377662 2.705364 0.000000 15 H 2.705349 3.756185 2.555941 1.074827 0.000000 16 H 3.377697 4.251033 3.756207 1.075774 1.801004 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 -1.415133 -0.000095 0.271233 2 1 0 -1.818426 -0.000182 1.268602 3 6 0 -0.969626 1.205762 -0.256893 4 1 0 -1.297639 2.125439 0.194639 5 1 0 -0.806683 1.278082 -1.316841 6 6 0 -0.969499 -1.205755 -0.257101 7 1 0 -0.806350 -1.277857 -1.317023 8 1 0 -1.297371 -2.125591 0.194220 9 6 0 1.415130 -0.000025 -0.271236 10 1 0 1.818401 -0.000091 -1.268614 11 6 0 0.969566 1.205809 0.256895 12 1 0 1.297525 2.125504 -0.194639 13 1 0 0.806626 1.278119 1.316844 14 6 0 0.969563 -1.205708 0.257104 15 1 0 0.806446 -1.277822 1.317031 16 1 0 1.297459 -2.125529 -0.194232 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991371 4.0565733 2.4790458 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 232.0573326199 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) = -231.619248676 A.U. after 12 cycles Convg = 0.4976D-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 0.000728431 -0.000025894 -0.000416430 2 1 0.000042178 0.000003764 -0.000058682 3 6 -0.000544587 -0.000109649 0.002023084 4 1 -0.000091954 -0.000183198 -0.000106233 5 1 -0.000774486 -0.000035673 -0.000288019 6 6 -0.000558708 0.000138581 0.002012033 7 1 -0.000774962 0.000033538 -0.000283122 8 1 -0.000098234 0.000177968 -0.000104649 9 6 -0.000728653 -0.000026647 0.000416443 10 1 -0.000041783 0.000003804 0.000058864 11 6 0.000544711 -0.000109648 -0.002023381 12 1 0.000092458 -0.000183020 0.000106200 13 1 0.000774398 -0.000035152 0.000288165 14 6 0.000558361 0.000139611 -0.002011919 15 1 0.000773414 0.000034084 0.000283695 16 1 0.000099416 0.000177530 0.000103952 ------------------------------------------------------------------- Cartesian Forces: Max 0.002023381 RMS 0.000675833 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000928662 RMS 0.000378500 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 --- -0.04098 0.00796 0.01610 0.01726 0.01742 Eigenvalues --- 0.02020 0.02069 0.02112 0.02209 0.02470 Eigenvalues --- 0.02542 0.02569 0.02787 0.02853 0.03154 Eigenvalues --- 0.05366 0.09606 0.13049 0.13461 0.14103 Eigenvalues --- 0.14627 0.14785 0.15216 0.15316 0.15449 Eigenvalues --- 0.15609 0.15849 0.18943 0.32249 0.32482 Eigenvalues --- 0.32948 0.33178 0.33564 0.34653 0.35683 Eigenvalues --- 0.36482 0.36484 0.37596 0.43843 0.45295 Eigenvalues --- 0.45362 0.458571000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R20 R11 R22 R25 R12 1 0.37803 -0.37785 0.22034 0.22028 -0.21915 R14 D3 D11 D8 D16 1 -0.21909 -0.15972 -0.15968 -0.15896 -0.15895 RFO step: Lambda0=3.289539370D-10 Lambda=-1.59450622D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00753701 RMS(Int)= 0.00002462 Iteration 2 RMS(Cart)= 0.00002447 RMS(Int)= 0.00000885 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000885 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R2 2.62630 0.00042 0.00000 -0.00082 -0.00082 2.62549 R3 2.62620 0.00043 0.00000 -0.00077 -0.00078 2.62543 R4 5.04992 -0.00046 0.00000 0.01031 0.01030 5.06022 R5 5.23128 0.00028 0.00000 0.01740 0.01742 5.24870 R6 5.04967 -0.00045 0.00000 0.01043 0.01042 5.06008 R7 5.23072 0.00029 0.00000 0.01772 0.01774 5.24846 R8 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R9 2.03114 -0.00093 0.00000 -0.00149 -0.00149 2.02965 R10 5.04992 -0.00046 0.00000 0.01032 0.01030 5.06022 R11 3.79098 0.00021 0.00000 0.03065 0.03066 3.82164 R12 4.62492 -0.00008 0.00000 0.02316 0.02316 4.64808 R13 4.48664 0.00087 0.00000 0.03623 0.03622 4.52286 R14 4.62493 -0.00008 0.00000 0.02315 0.02315 4.64809 R15 5.23127 0.00028 0.00000 0.01742 0.01743 5.24870 R16 4.48663 0.00087 0.00000 0.03624 0.03623 4.52286 R17 2.03113 -0.00092 0.00000 -0.00148 -0.00147 2.02965 R18 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 R19 5.04965 -0.00045 0.00000 0.01045 0.01044 5.06009 R20 3.79095 0.00021 0.00000 0.03050 0.03051 3.82146 R21 4.48668 0.00086 0.00000 0.03596 0.03595 4.52263 R22 4.62463 -0.00008 0.00000 0.02325 0.02325 4.64788 R23 5.23065 0.00029 0.00000 0.01783 0.01784 5.24849 R24 4.48664 0.00086 0.00000 0.03602 0.03601 4.52265 R25 4.62467 -0.00008 0.00000 0.02322 0.02322 4.64789 R26 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R27 2.62630 0.00042 0.00000 -0.00081 -0.00081 2.62549 R28 2.62620 0.00043 0.00000 -0.00077 -0.00077 2.62543 R29 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R30 2.03114 -0.00093 0.00000 -0.00149 -0.00149 2.02965 R31 2.03113 -0.00092 0.00000 -0.00148 -0.00148 2.02965 R32 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 A1 2.06296 -0.00004 0.00000 -0.00026 -0.00026 2.06270 A2 2.06302 -0.00004 0.00000 -0.00028 -0.00029 2.06273 A3 2.10074 0.00016 0.00000 0.00342 0.00339 2.10412 A4 2.07661 -0.00006 0.00000 0.00032 0.00032 2.07693 A5 2.07341 0.00007 0.00000 0.00144 0.00143 2.07484 A6 1.98517 0.00005 0.00000 0.00152 0.00152 1.98669 A7 2.07347 0.00006 0.00000 0.00140 0.00139 2.07486 A8 2.07667 -0.00006 0.00000 0.00027 0.00027 2.07694 A9 1.98517 0.00005 0.00000 0.00150 0.00150 1.98667 A10 2.06296 -0.00004 0.00000 -0.00026 -0.00026 2.06270 A11 2.06302 -0.00005 0.00000 -0.00028 -0.00029 2.06273 A12 2.10073 0.00016 0.00000 0.00341 0.00339 2.10412 A13 2.07662 -0.00006 0.00000 0.00032 0.00032 2.07693 A14 2.07341 0.00007 0.00000 0.00144 0.00143 2.07484 A15 1.98517 0.00005 0.00000 0.00152 0.00152 1.98669 A16 2.07347 0.00006 0.00000 0.00140 0.00139 2.07485 A17 2.07667 -0.00006 0.00000 0.00028 0.00028 2.07695 A18 1.98517 0.00005 0.00000 0.00150 0.00150 1.98667 D1 -0.31797 0.00004 0.00000 0.00324 0.00325 -0.31472 D2 -2.86729 -0.00009 0.00000 -0.00320 -0.00320 -2.87049 D3 -3.09866 -0.00020 0.00000 -0.00553 -0.00553 -3.10419 D4 0.63520 -0.00032 0.00000 -0.01197 -0.01198 0.62322 D5 2.86751 0.00009 0.00000 0.00304 0.00304 2.87054 D6 0.31798 -0.00004 0.00000 -0.00321 -0.00321 0.31477 D7 -0.63500 0.00033 0.00000 0.01181 0.01182 -0.62318 D8 3.09866 0.00020 0.00000 0.00557 0.00557 3.10423 D9 -0.31798 0.00004 0.00000 0.00326 0.00326 -0.31472 D10 -2.86731 -0.00008 0.00000 -0.00318 -0.00319 -2.87049 D11 -3.09866 -0.00020 0.00000 -0.00552 -0.00552 -3.10418 D12 0.63520 -0.00032 0.00000 -0.01196 -0.01197 0.62323 D13 2.86750 0.00009 0.00000 0.00306 0.00306 2.87056 D14 0.31796 -0.00004 0.00000 -0.00319 -0.00320 0.31477 D15 -0.63502 0.00033 0.00000 0.01184 0.01185 -0.62317 D16 3.09863 0.00020 0.00000 0.00559 0.00559 3.10422 Item Value Threshold Converged? Maximum Force 0.000929 0.000450 NO RMS Force 0.000378 0.000300 NO Maximum Displacement 0.017462 0.001800 NO RMS Displacement 0.007539 0.001200 NO Predicted change in Energy=-8.067087D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406050 -0.000410 -0.308244 2 1 0 -1.776884 -0.000545 -1.318183 3 6 0 -0.982952 -1.206858 0.235593 4 1 0 -1.297418 -2.126180 -0.226597 5 1 0 -0.851426 -1.278689 1.299132 6 6 0 -0.983652 1.206267 0.235552 7 1 0 -0.852121 1.278207 1.299083 8 1 0 -1.298665 2.125406 -0.226629 9 6 0 1.406072 0.000473 0.308216 10 1 0 1.776905 0.000605 1.318156 11 6 0 0.983720 -1.206257 -0.235575 12 1 0 1.298751 -2.125369 0.226651 13 1 0 0.852239 -1.278212 -1.299111 14 6 0 0.982920 1.206866 -0.235626 15 1 0 0.851333 1.278674 -1.299159 16 1 0 1.297355 2.126225 0.226515 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075870 0.000000 3 C 1.389347 2.121258 0.000000 4 H 2.130110 2.437165 1.075947 0.000000 5 H 2.127266 3.056217 1.074046 1.801388 0.000000 6 C 1.389317 2.121251 2.413124 3.378940 2.706232 7 H 2.127251 3.056220 2.706229 3.757105 2.556896 8 H 2.130091 2.437182 3.378951 4.251587 3.757105 9 C 2.878898 3.574407 2.677753 3.481026 2.777493 10 H 3.574406 4.424895 3.201050 4.044865 2.923196 11 C 2.677751 3.201050 2.022326 2.459661 2.393394 12 H 3.481022 4.044863 2.459657 2.635436 2.547615 13 H 2.777493 2.923197 2.393394 2.547619 3.106983 14 C 2.677680 3.200983 3.148454 4.038468 3.449390 15 H 2.777363 2.923062 3.449338 4.166599 4.023755 16 H 3.480940 4.044773 4.038480 5.002110 4.166678 6 7 8 9 10 6 C 0.000000 7 H 1.074046 0.000000 8 H 1.075947 1.801374 0.000000 9 C 2.677685 2.777383 3.480949 0.000000 10 H 3.200988 2.923081 4.044783 1.075869 0.000000 11 C 3.148458 3.449355 4.038483 1.389348 2.121258 12 H 4.038470 4.166616 5.002112 2.130112 2.437166 13 H 3.449394 4.023771 4.166680 2.127267 3.056217 14 C 2.022230 2.393282 2.459559 1.389319 2.121253 15 H 2.393272 3.106866 2.547503 2.127248 3.056219 16 H 2.459553 2.547506 2.635273 2.130097 2.437192 11 12 13 14 15 11 C 0.000000 12 H 1.075948 0.000000 13 H 1.074046 1.801388 0.000000 14 C 2.413124 3.378941 2.706232 0.000000 15 H 2.706218 3.757098 2.556885 1.074045 0.000000 16 H 3.378954 4.251594 3.757106 1.075948 1.801377 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 1.412363 0.000015 -0.277918 2 1 0 1.804833 0.000026 -1.279648 3 6 0 0.978013 1.206594 0.256678 4 1 0 1.302609 2.125818 -0.198653 5 1 0 0.823663 1.278483 1.317142 6 6 0 0.978022 -1.206530 0.256682 7 1 0 0.823627 -1.278413 1.317139 8 1 0 1.302639 -2.125769 -0.198605 9 6 0 -1.412367 -0.000052 0.277918 10 1 0 -1.804835 -0.000059 1.279649 11 6 0 -0.978072 1.206547 -0.256678 12 1 0 -1.302707 2.125758 0.198654 13 1 0 -0.823727 1.278445 -1.317142 14 6 0 -0.977962 -1.206576 -0.256683 15 1 0 -0.823552 -1.278441 -1.317138 16 1 0 -1.302527 -2.125836 0.198600 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886847 4.0301985 2.4697116 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 231.7025779291 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) = -231.619321028 A.U. after 13 cycles Convg = 0.1920D-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 -0.000124886 -0.000029416 0.000070582 2 1 0.000041237 0.000001577 -0.000001958 3 6 0.000081093 0.000265480 -0.000154625 4 1 0.000073036 -0.000028545 -0.000039311 5 1 0.000035251 -0.000010214 0.000129099 6 6 0.000088178 -0.000235656 -0.000138880 7 1 0.000029558 0.000008344 0.000130655 8 1 0.000071429 0.000028175 -0.000040448 9 6 0.000123550 -0.000028750 -0.000070687 10 1 -0.000040933 0.000001770 0.000002192 11 6 -0.000081219 0.000265159 0.000154837 12 1 -0.000072717 -0.000028125 0.000039190 13 1 -0.000035283 -0.000010154 -0.000129142 14 6 -0.000088703 -0.000236203 0.000139738 15 1 -0.000028748 0.000009181 -0.000131222 16 1 -0.000070841 0.000027374 0.000039981 ------------------------------------------------------------------- Cartesian Forces: Max 0.000265480 RMS 0.000103676 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000184448 RMS 0.000073810 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 --- -0.04105 0.00901 0.01611 0.01726 0.01743 Eigenvalues --- 0.02042 0.02068 0.02111 0.02206 0.02462 Eigenvalues --- 0.02549 0.02560 0.02773 0.02839 0.03168 Eigenvalues --- 0.05368 0.09750 0.13067 0.13499 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15319 0.15479 Eigenvalues --- 0.15622 0.15875 0.19019 0.32294 0.32499 Eigenvalues --- 0.32921 0.33141 0.33629 0.34669 0.35682 Eigenvalues --- 0.36482 0.36484 0.37597 0.43869 0.45360 Eigenvalues --- 0.45424 0.459041000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R20 R22 R25 R12 1 0.37782 -0.37714 -0.21989 -0.21983 0.21966 R14 D3 D11 D8 D16 1 0.21960 0.15981 0.15977 0.15926 0.15925 RFO step: Lambda0=1.137873573D-09 Lambda=-3.20298328D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00115474 RMS(Int)= 0.00000080 Iteration 2 RMS(Cart)= 0.00000088 RMS(Int)= 0.00000041 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R2 2.62549 -0.00018 0.00000 -0.00023 -0.00023 2.62526 R3 2.62543 -0.00016 0.00000 -0.00021 -0.00021 2.62522 R4 5.06022 0.00002 0.00000 -0.00138 -0.00138 5.05884 R5 5.24870 -0.00005 0.00000 -0.00076 -0.00076 5.24794 R6 5.06008 0.00002 0.00000 -0.00132 -0.00132 5.05876 R7 5.24846 -0.00005 0.00000 -0.00069 -0.00069 5.24777 R8 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R9 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R10 5.06022 0.00002 0.00000 -0.00138 -0.00138 5.05884 R11 3.82164 0.00000 0.00000 -0.00303 -0.00303 3.81861 R12 4.64808 -0.00006 0.00000 -0.00478 -0.00478 4.64330 R13 4.52286 0.00001 0.00000 -0.00175 -0.00175 4.52111 R14 4.64809 -0.00006 0.00000 -0.00479 -0.00479 4.64329 R15 5.24870 -0.00005 0.00000 -0.00076 -0.00076 5.24795 R16 4.52286 0.00001 0.00000 -0.00175 -0.00175 4.52111 R17 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R18 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R19 5.06009 0.00002 0.00000 -0.00133 -0.00133 5.05876 R20 3.82146 0.00000 0.00000 -0.00289 -0.00289 3.81857 R21 4.52263 0.00002 0.00000 -0.00158 -0.00158 4.52105 R22 4.64788 -0.00006 0.00000 -0.00467 -0.00467 4.64321 R23 5.24849 -0.00005 0.00000 -0.00071 -0.00071 5.24778 R24 4.52265 0.00002 0.00000 -0.00159 -0.00159 4.52106 R25 4.64789 -0.00006 0.00000 -0.00469 -0.00469 4.64321 R26 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R27 2.62549 -0.00018 0.00000 -0.00023 -0.00023 2.62526 R28 2.62543 -0.00016 0.00000 -0.00021 -0.00021 2.62522 R29 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R30 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R31 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R32 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 A1 2.06270 0.00007 0.00000 0.00016 0.00016 2.06286 A2 2.06273 0.00006 0.00000 0.00015 0.00015 2.06288 A3 2.10412 -0.00016 0.00000 -0.00114 -0.00115 2.10298 A4 2.07693 0.00000 0.00000 0.00011 0.00010 2.07704 A5 2.07484 0.00002 0.00000 0.00000 0.00000 2.07484 A6 1.98669 -0.00002 0.00000 -0.00004 -0.00004 1.98665 A7 2.07486 0.00002 0.00000 -0.00001 -0.00001 2.07485 A8 2.07694 0.00000 0.00000 0.00011 0.00011 2.07705 A9 1.98667 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A10 2.06270 0.00007 0.00000 0.00017 0.00016 2.06286 A11 2.06273 0.00006 0.00000 0.00015 0.00015 2.06288 A12 2.10412 -0.00016 0.00000 -0.00114 -0.00114 2.10298 A13 2.07693 0.00000 0.00000 0.00010 0.00010 2.07703 A14 2.07484 0.00002 0.00000 0.00000 0.00000 2.07484 A15 1.98669 -0.00002 0.00000 -0.00004 -0.00004 1.98665 A16 2.07485 0.00002 0.00000 -0.00001 -0.00001 2.07485 A17 2.07695 0.00000 0.00000 0.00010 0.00010 2.07705 A18 1.98667 -0.00001 0.00000 -0.00002 -0.00002 1.98665 D1 -0.31472 -0.00001 0.00000 -0.00068 -0.00068 -0.31540 D2 -2.87049 -0.00003 0.00000 -0.00078 -0.00078 -2.87127 D3 -3.10419 0.00009 0.00000 0.00191 0.00191 -3.10228 D4 0.62322 0.00007 0.00000 0.00181 0.00181 0.62503 D5 2.87054 0.00003 0.00000 0.00078 0.00078 2.87133 D6 0.31477 0.00002 0.00000 0.00064 0.00064 0.31541 D7 -0.62318 -0.00007 0.00000 -0.00180 -0.00180 -0.62498 D8 3.10423 -0.00008 0.00000 -0.00194 -0.00194 3.10228 D9 -0.31472 -0.00001 0.00000 -0.00068 -0.00068 -0.31540 D10 -2.87049 -0.00003 0.00000 -0.00078 -0.00078 -2.87127 D11 -3.10418 0.00008 0.00000 0.00190 0.00190 -3.10228 D12 0.62323 0.00007 0.00000 0.00180 0.00180 0.62503 D13 2.87056 0.00003 0.00000 0.00077 0.00077 2.87133 D14 0.31477 0.00002 0.00000 0.00064 0.00064 0.31541 D15 -0.62317 -0.00007 0.00000 -0.00181 -0.00181 -0.62498 D16 3.10422 -0.00008 0.00000 -0.00193 -0.00193 3.10229 Item Value Threshold Converged? Maximum Force 0.000184 0.000450 YES RMS Force 0.000074 0.000300 YES Maximum Displacement 0.003904 0.001800 NO RMS Displacement 0.001155 0.001200 YES Predicted change in Energy=-1.600543D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406321 -0.000413 -0.308163 2 1 0 -1.776198 -0.000534 -1.318438 3 6 0 -0.982124 -1.206361 0.235618 4 1 0 -1.295352 -2.126088 -0.226776 5 1 0 -0.850807 -1.278179 1.299398 6 6 0 -0.982854 1.205773 0.235607 7 1 0 -0.851532 1.277670 1.299379 8 1 0 -1.296628 2.125322 -0.226773 9 6 0 1.406336 0.000473 0.308136 10 1 0 1.776216 0.000620 1.318410 11 6 0 0.982889 -1.205760 -0.235599 12 1 0 1.296690 -2.125274 0.226829 13 1 0 0.851616 -1.277700 -1.299376 14 6 0 0.982119 1.206374 -0.235681 15 1 0 0.850749 1.278143 -1.299456 16 1 0 1.295328 2.126135 0.226658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389227 2.121240 0.000000 4 H 2.130125 2.437400 1.076019 0.000000 5 H 2.127331 3.056434 1.074258 1.801603 0.000000 6 C 1.389206 2.121232 2.412134 3.378276 2.705385 7 H 2.127317 3.056433 2.705375 3.756554 2.555849 8 H 2.130118 2.437413 3.378288 4.251410 3.756564 9 C 2.879386 3.574110 2.677023 3.479585 2.777093 10 H 3.574113 4.424094 3.199638 4.042897 2.921804 11 C 2.677022 3.199635 2.020723 2.457125 2.392467 12 H 3.479586 4.042896 2.457127 2.631433 2.545529 13 H 2.777092 2.921801 2.392467 2.545526 3.106745 14 C 2.676982 3.199578 3.146691 4.036366 3.448056 15 H 2.777000 2.921682 3.447991 4.164755 4.022949 16 H 3.479532 4.042810 4.036385 4.999863 4.164856 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076020 1.801601 0.000000 9 C 2.676983 2.777006 3.479530 0.000000 10 H 3.199582 2.921691 4.042811 1.075855 0.000000 11 C 3.146691 3.447996 4.036382 1.389227 2.121241 12 H 4.036368 4.164763 4.999862 2.130125 2.437400 13 H 3.448056 4.022954 4.164851 2.127331 3.056434 14 C 2.020701 2.392440 2.457079 1.389206 2.121233 15 H 2.392437 3.106720 2.545504 2.127316 3.056432 16 H 2.457083 2.545512 2.631319 2.130118 2.437415 11 12 13 14 15 11 C 0.000000 12 H 1.076019 0.000000 13 H 1.074258 1.801603 0.000000 14 C 2.412133 3.378275 2.705383 0.000000 15 H 2.705370 3.756548 2.555843 1.074256 0.000000 16 H 3.378287 4.251409 3.756561 1.076020 1.801600 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 1.412658 -0.000013 -0.277692 2 1 0 1.804277 -0.000024 -1.279740 3 6 0 0.977184 1.206077 0.256781 4 1 0 1.300612 2.125698 -0.198748 5 1 0 0.822935 1.277956 1.317475 6 6 0 0.977169 -1.206057 0.256817 7 1 0 0.822872 -1.277893 1.317504 8 1 0 1.300577 -2.125712 -0.198664 9 6 0 -1.412658 -0.000020 0.277693 10 1 0 -1.804280 -0.000034 1.279739 11 6 0 -0.977190 1.206072 -0.256781 12 1 0 -1.300625 2.125691 0.198747 13 1 0 -0.822941 1.277951 -1.317475 14 6 0 -0.977162 -1.206062 -0.256817 15 1 0 -0.822861 -1.277893 -1.317504 16 1 0 -1.300571 -2.125718 0.198659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911893 4.0329333 2.4715656 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 231.7570983299 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) = -231.619322393 A.U. after 8 cycles Convg = 0.5434D-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 0.000053836 -0.000013197 -0.000002445 2 1 -0.000004105 0.000000862 0.000007577 3 6 0.000018614 -0.000071032 -0.000025352 4 1 -0.000007020 0.000010991 0.000030698 5 1 -0.000005147 -0.000000340 -0.000017758 6 6 0.000015790 0.000085153 -0.000021018 7 1 -0.000006355 0.000000085 -0.000016716 8 1 -0.000008202 -0.000012459 0.000030746 9 6 -0.000053931 -0.000013315 0.000002174 10 1 0.000004071 0.000000909 -0.000007579 11 6 -0.000018352 -0.000070805 0.000025377 12 1 0.000006880 0.000010801 -0.000030519 13 1 0.000005099 -0.000000268 0.000017804 14 6 -0.000015546 0.000084224 0.000020974 15 1 0.000006433 0.000000342 0.000016453 16 1 0.000007937 -0.000011951 -0.000030416 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085153 RMS 0.000028827 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058758 RMS 0.000022679 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 --- -0.04104 0.00526 0.01611 0.01726 0.01743 Eigenvalues --- 0.02068 0.02098 0.02111 0.02206 0.02464 Eigenvalues --- 0.02560 0.02582 0.02773 0.02839 0.03425 Eigenvalues --- 0.05365 0.09743 0.13089 0.13496 0.14137 Eigenvalues --- 0.14685 0.14836 0.15267 0.15320 0.15474 Eigenvalues --- 0.15619 0.15874 0.19258 0.32302 0.32502 Eigenvalues --- 0.32924 0.33136 0.33775 0.34670 0.35681 Eigenvalues --- 0.36482 0.36485 0.37596 0.43875 0.45356 Eigenvalues --- 0.45674 0.458931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R20 R22 R25 R12 1 0.37813 -0.37691 -0.21985 -0.21979 0.21966 R14 D3 D11 D8 D16 1 0.21959 0.15999 0.15995 0.15904 0.15903 RFO step: Lambda0=7.970291094D-13 Lambda=-2.66378812D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026268 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 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R2 2.62526 0.00005 0.00000 0.00015 0.00015 2.62541 R3 2.62522 0.00006 0.00000 0.00018 0.00018 2.62540 R4 5.05884 -0.00002 0.00000 -0.00109 -0.00109 5.05775 R5 5.24794 0.00001 0.00000 -0.00077 -0.00077 5.24718 R6 5.05876 -0.00001 0.00000 -0.00103 -0.00103 5.05773 R7 5.24777 0.00001 0.00000 -0.00065 -0.00065 5.24712 R8 2.03338 -0.00002 0.00000 -0.00009 -0.00009 2.03329 R9 2.03005 -0.00002 0.00000 -0.00007 -0.00007 2.02999 R10 5.05884 -0.00002 0.00000 -0.00109 -0.00109 5.05775 R11 3.81861 -0.00002 0.00000 -0.00145 -0.00145 3.81717 R12 4.64330 0.00000 0.00000 -0.00059 -0.00059 4.64271 R13 4.52111 -0.00001 0.00000 -0.00101 -0.00101 4.52010 R14 4.64329 0.00000 0.00000 -0.00058 -0.00058 4.64271 R15 5.24795 0.00001 0.00000 -0.00077 -0.00077 5.24718 R16 4.52111 -0.00001 0.00000 -0.00101 -0.00101 4.52010 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 5.05876 -0.00001 0.00000 -0.00103 -0.00103 5.05773 R20 3.81857 -0.00002 0.00000 -0.00145 -0.00145 3.81712 R21 4.52105 -0.00001 0.00000 -0.00105 -0.00105 4.52001 R22 4.64321 0.00001 0.00000 -0.00053 -0.00053 4.64269 R23 5.24778 0.00001 0.00000 -0.00066 -0.00066 5.24712 R24 4.52106 -0.00001 0.00000 -0.00105 -0.00105 4.52000 R25 4.64321 0.00001 0.00000 -0.00051 -0.00051 4.64269 R26 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R27 2.62526 0.00005 0.00000 0.00015 0.00015 2.62541 R28 2.62522 0.00006 0.00000 0.00018 0.00018 2.62540 R29 2.03338 -0.00002 0.00000 -0.00009 -0.00009 2.03329 R30 2.03005 -0.00002 0.00000 -0.00007 -0.00007 2.02999 R31 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R32 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 A1 2.06286 -0.00002 0.00000 -0.00007 -0.00007 2.06279 A2 2.06288 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A3 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A4 2.07704 0.00002 0.00000 0.00001 0.00001 2.07705 A5 2.07484 -0.00002 0.00000 -0.00019 -0.00019 2.07465 A6 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A7 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A8 2.07705 0.00002 0.00000 0.00000 0.00000 2.07705 A9 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A10 2.06286 -0.00002 0.00000 -0.00007 -0.00007 2.06279 A11 2.06288 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A12 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A13 2.07703 0.00002 0.00000 0.00001 0.00001 2.07705 A14 2.07484 -0.00002 0.00000 -0.00018 -0.00019 2.07465 A15 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A16 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A17 2.07705 0.00002 0.00000 0.00000 0.00000 2.07705 A18 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 D1 -0.31540 0.00000 0.00000 -0.00031 -0.00031 -0.31570 D2 -2.87127 0.00001 0.00000 0.00047 0.00047 -2.87080 D3 -3.10228 -0.00003 0.00000 -0.00046 -0.00046 -3.10273 D4 0.62503 -0.00001 0.00000 0.00032 0.00032 0.62535 D5 2.87133 -0.00001 0.00000 -0.00050 -0.00050 2.87082 D6 0.31541 0.00000 0.00000 0.00032 0.00032 0.31573 D7 -0.62498 0.00002 0.00000 -0.00035 -0.00035 -0.62533 D8 3.10228 0.00003 0.00000 0.00047 0.00047 3.10276 D9 -0.31540 0.00000 0.00000 -0.00031 -0.00031 -0.31570 D10 -2.87127 0.00001 0.00000 0.00047 0.00047 -2.87080 D11 -3.10228 -0.00003 0.00000 -0.00045 -0.00045 -3.10273 D12 0.62503 -0.00001 0.00000 0.00032 0.00032 0.62535 D13 2.87133 -0.00001 0.00000 -0.00050 -0.00050 2.87083 D14 0.31541 0.00000 0.00000 0.00032 0.00032 0.31573 D15 -0.62498 0.00002 0.00000 -0.00035 -0.00035 -0.62533 D16 3.10229 0.00003 0.00000 0.00046 0.00046 3.10275 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000692 0.001800 YES RMS Displacement 0.000263 0.001200 YES Predicted change in Energy=-1.331750D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.677 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7771 -DE/DX = 0.0 ! ! R6 R(1,14) 2.677 -DE/DX = 0.0 ! ! R7 R(1,15) 2.777 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,9) 2.677 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4571 -DE/DX = 0.0 ! ! R13 R(3,13) 2.3925 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7771 -DE/DX = 0.0 ! ! R16 R(5,11) 2.3925 -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) 2.677 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3924 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,9) 2.777 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4571 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0743 -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) 118.1932 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1942 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4918 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0054 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8795 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8269 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8801 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0064 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8267 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1933 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1943 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4918 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 119.0053 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8795 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8269 -DE/DX = 0.0 ! ! A16 A(9,14,15) 118.88 -DE/DX = 0.0 ! ! A17 A(9,14,16) 119.0063 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8267 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0709 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5119 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.7473 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.8116 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 164.515 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 18.0715 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -35.8088 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 177.7477 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -18.0709 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) -164.5117 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) -177.7475 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) 35.8117 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 164.515 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) 18.0717 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -35.8086 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) 177.7482 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406321 -0.000413 -0.308163 2 1 0 -1.776198 -0.000534 -1.318438 3 6 0 -0.982124 -1.206361 0.235618 4 1 0 -1.295352 -2.126088 -0.226776 5 1 0 -0.850807 -1.278179 1.299398 6 6 0 -0.982854 1.205773 0.235607 7 1 0 -0.851532 1.277670 1.299379 8 1 0 -1.296628 2.125322 -0.226773 9 6 0 1.406336 0.000473 0.308136 10 1 0 1.776216 0.000620 1.318410 11 6 0 0.982889 -1.205760 -0.235599 12 1 0 1.296690 -2.125274 0.226829 13 1 0 0.851616 -1.277700 -1.299376 14 6 0 0.982119 1.206374 -0.235681 15 1 0 0.850749 1.278143 -1.299456 16 1 0 1.295328 2.126135 0.226658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389227 2.121240 0.000000 4 H 2.130125 2.437400 1.076019 0.000000 5 H 2.127331 3.056434 1.074258 1.801603 0.000000 6 C 1.389206 2.121232 2.412134 3.378276 2.705385 7 H 2.127317 3.056433 2.705375 3.756554 2.555849 8 H 2.130118 2.437413 3.378288 4.251410 3.756564 9 C 2.879386 3.574110 2.677023 3.479585 2.777093 10 H 3.574113 4.424094 3.199638 4.042897 2.921804 11 C 2.677022 3.199635 2.020723 2.457125 2.392467 12 H 3.479586 4.042896 2.457127 2.631433 2.545529 13 H 2.777092 2.921801 2.392467 2.545526 3.106745 14 C 2.676982 3.199578 3.146691 4.036366 3.448056 15 H 2.777000 2.921682 3.447991 4.164755 4.022949 16 H 3.479532 4.042810 4.036385 4.999863 4.164856 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076020 1.801601 0.000000 9 C 2.676983 2.777006 3.479530 0.000000 10 H 3.199582 2.921691 4.042811 1.075855 0.000000 11 C 3.146691 3.447996 4.036382 1.389227 2.121241 12 H 4.036368 4.164763 4.999862 2.130125 2.437400 13 H 3.448056 4.022954 4.164851 2.127331 3.056434 14 C 2.020701 2.392440 2.457079 1.389206 2.121233 15 H 2.392437 3.106720 2.545504 2.127316 3.056432 16 H 2.457083 2.545512 2.631319 2.130118 2.437415 11 12 13 14 15 11 C 0.000000 12 H 1.076019 0.000000 13 H 1.074258 1.801603 0.000000 14 C 2.412133 3.378275 2.705383 0.000000 15 H 2.705370 3.756548 2.555843 1.074256 0.000000 16 H 3.378287 4.251409 3.756561 1.076020 1.801600 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 1.412658 -0.000013 -0.277692 2 1 0 1.804277 -0.000024 -1.279740 3 6 0 0.977184 1.206077 0.256781 4 1 0 1.300612 2.125698 -0.198748 5 1 0 0.822935 1.277956 1.317475 6 6 0 0.977169 -1.206057 0.256817 7 1 0 0.822872 -1.277893 1.317504 8 1 0 1.300577 -2.125712 -0.198664 9 6 0 -1.412658 -0.000020 0.277693 10 1 0 -1.804280 -0.000034 1.279739 11 6 0 -0.977190 1.206072 -0.256781 12 1 0 -1.300625 2.125691 0.198747 13 1 0 -0.822941 1.277951 -1.317475 14 6 0 -0.977162 -1.206062 -0.256817 15 1 0 -0.822861 -1.277893 -1.317504 16 1 0 -1.300571 -2.125718 0.198659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911893 4.0329333 2.4715656 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62747 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303676 0.407697 0.438439 -0.044494 -0.049728 0.438442 2 H 0.407697 0.468710 -0.042371 -0.002378 0.002274 -0.042372 3 C 0.438439 -0.042371 5.373080 0.387643 0.397085 -0.112912 4 H -0.044494 -0.002378 0.387643 0.471783 -0.024065 0.003388 5 H -0.049728 0.002274 0.397085 -0.024065 0.474367 0.000555 6 C 0.438442 -0.042372 -0.112912 0.003388 0.000555 5.373110 7 H -0.049729 0.002274 0.000555 -0.000042 0.001855 0.397087 8 H -0.044494 -0.002378 0.003388 -0.000062 -0.000042 0.387644 9 C -0.052595 0.000010 -0.055760 0.001082 -0.006380 -0.055767 10 H 0.000010 0.000004 0.000216 -0.000016 0.000397 0.000216 11 C -0.055760 0.000216 0.093349 -0.010559 -0.020984 -0.018473 12 H 0.001082 -0.000016 -0.010559 -0.000292 -0.000563 0.000187 13 H -0.006380 0.000397 -0.020984 -0.000563 0.000958 0.000461 14 C -0.055767 0.000216 -0.018473 0.000187 0.000461 0.093330 15 H -0.006381 0.000398 0.000461 -0.000011 -0.000005 -0.020986 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010560 7 8 9 10 11 12 1 C -0.049729 -0.044494 -0.052595 0.000010 -0.055760 0.001082 2 H 0.002274 -0.002378 0.000010 0.000004 0.000216 -0.000016 3 C 0.000555 0.003388 -0.055760 0.000216 0.093349 -0.010559 4 H -0.000042 -0.000062 0.001082 -0.000016 -0.010559 -0.000292 5 H 0.001855 -0.000042 -0.006380 0.000397 -0.020984 -0.000563 6 C 0.397087 0.387644 -0.055767 0.000216 -0.018473 0.000187 7 H 0.474364 -0.024065 -0.006381 0.000398 0.000461 -0.000011 8 H -0.024065 0.471779 0.001082 -0.000016 0.000187 0.000000 9 C -0.006381 0.001082 5.303675 0.407697 0.438439 -0.044494 10 H 0.000398 -0.000016 0.407697 0.468710 -0.042371 -0.002378 11 C 0.000461 0.000187 0.438439 -0.042371 5.373080 0.387643 12 H -0.000011 0.000000 -0.044494 -0.002378 0.387643 0.471783 13 H -0.000005 -0.000011 -0.049728 0.002274 0.397085 -0.024065 14 C -0.020986 -0.010560 0.438442 -0.042372 -0.112912 0.003388 15 H 0.000958 -0.000563 -0.049729 0.002274 0.000555 -0.000042 16 H -0.000563 -0.000292 -0.044494 -0.002378 0.003388 -0.000062 13 14 15 16 1 C -0.006380 -0.055767 -0.006381 0.001082 2 H 0.000397 0.000216 0.000398 -0.000016 3 C -0.020984 -0.018473 0.000461 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000958 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093330 -0.020986 -0.010560 7 H -0.000005 -0.020986 0.000958 -0.000563 8 H -0.000011 -0.010560 -0.000563 -0.000292 9 C -0.049728 0.438442 -0.049729 -0.044494 10 H 0.002274 -0.042372 0.002274 -0.002378 11 C 0.397085 -0.112912 0.000555 0.003388 12 H -0.024065 0.003388 -0.000042 -0.000062 13 H 0.474367 0.000555 0.001855 -0.000042 14 C 0.000555 5.373110 0.397087 0.387644 15 H 0.001855 0.397087 0.474364 -0.024065 16 H -0.000042 0.387644 -0.024065 0.471779 Mulliken atomic charges: 1 1 C -0.225100 2 H 0.207336 3 C -0.433343 4 H 0.218398 5 H 0.223826 6 C -0.433349 7 H 0.223830 8 H 0.218401 9 C -0.225100 10 H 0.207336 11 C -0.433343 12 H 0.218397 13 H 0.223826 14 C -0.433349 15 H 0.223830 16 H 0.218401 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 3 C 0.008881 6 C 0.008883 9 C -0.017764 11 C 0.008881 14 C 0.008882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9015 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= -44.3775 YY= -35.6436 ZZ= -36.8745 XY= 0.0000 XZ= -2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4123 YY= 3.3216 ZZ= 2.0907 XY= 0.0000 XZ= -2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0007 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7212 YYYY= -308.1912 ZZZZ= -86.4995 XXXY= -0.0001 XXXZ= -13.2388 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6559 ZZZY= 0.0000 XXYY= -111.4996 XXZZ= -73.4721 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= -4.0287 ZZXY= 0.0000 N-N= 2.317570983299D+02 E-N=-1.001854988785D+03 KE= 2.312267162371D+02 1|1|UNPC-CH-LAPTOP-16|FTS|RHF|3-21G|C6H10|SL307|11-Dec-2009|0||# opt=( ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||Title Card R equired||0,1|C,-1.4063205261,-0.0004125074,-0.3081632607|H,-1.77619759 28,-0.0005343396,-1.3184380315|C,-0.9821243586,-1.2063609728,0.2356177 924|H,-1.2953519376,-2.1260878861,-0.2267757563|H,-0.8508069825,-1.278 1791342,1.2993977632|C,-0.9828538264,1.2057729416,0.2356068149|H,-0.85 15315859,1.2776702559,1.2993793234|H,-1.2966284489,2.1253219223,-0.226 7729344|C,1.4063360126,0.0004730868,0.3081362376|H,1.7762160514,0.0006 199239,1.3184098825|C,0.98288864,-1.2057596067,-0.2355985269|H,1.29669 0042,-2.1252736531,0.2268287829|H,0.8516157668,-1.2776999558,-1.299375 7983|C,0.9821191611,1.2063737031,-0.2356812489|H,0.8507492489,1.278143 3837,-1.2994561441|H,1.2953279861,2.1261352686,0.2266576943||Version=I A32W-G09RevA.02|State=1-A|HF=-231.6193224|RMSD=5.434e-009|RMSF=2.883e- 005|Dipole=0.0000024,0.0000275,-0.0000002|Quadrupole=-4.0864068,2.4695 466,1.6168601,-0.0020066,1.3843032,0.0004143|PG=C01 [X(C6H10)]||@ A SOLDIER'S LIFE IS A LIFE OF HONOR, BUT A DOG WOULD NOT LEAD IT. -- PRINCE RUPERT, FOUNDER OF THE HUDSON'S BAY COMPANY Job cpu time: 0 days 0 hours 1 minutes 30.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 14:51:21 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; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: H:\3rd year\Comp labs\Module 3\Cope\Chair & boat\part D.chk Charge = 0 Multiplicity = 1 C,0,-1.4063205261,-0.0004125074,-0.3081632607 H,0,-1.7761975928,-0.0005343396,-1.3184380315 C,0,-0.9821243586,-1.2063609728,0.2356177924 H,0,-1.2953519376,-2.1260878861,-0.2267757563 H,0,-0.8508069825,-1.2781791342,1.2993977632 C,0,-0.9828538264,1.2057729416,0.2356068149 H,0,-0.8515315859,1.2776702559,1.2993793234 H,0,-1.2966284489,2.1253219223,-0.2267729344 C,0,1.4063360126,0.0004730868,0.3081362376 H,0,1.7762160514,0.0006199239,1.3184098825 C,0,0.98288864,-1.2057596067,-0.2355985269 H,0,1.296690042,-2.1252736531,0.2268287829 H,0,0.8516157668,-1.2776999558,-1.2993757983 C,0,0.9821191611,1.2063737031,-0.2356812489 H,0,0.8507492489,1.2781433837,-1.2994561441 H,0,1.2953279861,2.1261352686,0.2266576943 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(1,3) 1.3892 calculate D2E/DX2 analytically ! ! R3 R(1,6) 1.3892 calculate D2E/DX2 analytically ! ! R4 R(1,11) 2.677 calculate D2E/DX2 analytically ! ! R5 R(1,13) 2.7771 calculate D2E/DX2 analytically ! ! R6 R(1,14) 2.677 calculate D2E/DX2 analytically ! ! R7 R(1,15) 2.777 calculate D2E/DX2 analytically ! ! R8 R(3,4) 1.076 calculate D2E/DX2 analytically ! ! R9 R(3,5) 1.0743 calculate D2E/DX2 analytically ! ! R10 R(3,9) 2.677 calculate D2E/DX2 analytically ! ! R11 R(3,11) 2.0207 calculate D2E/DX2 analytically ! ! R12 R(3,12) 2.4571 calculate D2E/DX2 analytically ! ! R13 R(3,13) 2.3925 calculate D2E/DX2 analytically ! ! R14 R(4,11) 2.4571 calculate D2E/DX2 analytically ! ! R15 R(5,9) 2.7771 calculate D2E/DX2 analytically ! ! R16 R(5,11) 2.3925 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) 2.677 calculate D2E/DX2 analytically ! ! R20 R(6,14) 2.0207 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.3924 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.4571 calculate D2E/DX2 analytically ! ! R23 R(7,9) 2.777 calculate D2E/DX2 analytically ! ! R24 R(7,14) 2.3924 calculate D2E/DX2 analytically ! ! R25 R(8,14) 2.4571 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.0759 calculate D2E/DX2 analytically ! ! R27 R(9,11) 1.3892 calculate D2E/DX2 analytically ! ! R28 R(9,14) 1.3892 calculate D2E/DX2 analytically ! ! R29 R(11,12) 1.076 calculate D2E/DX2 analytically ! ! R30 R(11,13) 1.0743 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) 118.1932 calculate D2E/DX2 analytically ! ! A2 A(2,1,6) 118.1942 calculate D2E/DX2 analytically ! ! A3 A(3,1,6) 120.4918 calculate D2E/DX2 analytically ! ! A4 A(1,3,4) 119.0054 calculate D2E/DX2 analytically ! ! A5 A(1,3,5) 118.8795 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8269 calculate D2E/DX2 analytically ! ! A7 A(1,6,7) 118.8801 calculate D2E/DX2 analytically ! ! A8 A(1,6,8) 119.0064 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8267 calculate D2E/DX2 analytically ! ! A10 A(10,9,11) 118.1933 calculate D2E/DX2 analytically ! ! A11 A(10,9,14) 118.1943 calculate D2E/DX2 analytically ! ! A12 A(11,9,14) 120.4918 calculate D2E/DX2 analytically ! ! A13 A(9,11,12) 119.0053 calculate D2E/DX2 analytically ! ! A14 A(9,11,13) 118.8795 calculate D2E/DX2 analytically ! ! A15 A(12,11,13) 113.8269 calculate D2E/DX2 analytically ! ! A16 A(9,14,15) 118.88 calculate D2E/DX2 analytically ! ! A17 A(9,14,16) 119.0063 calculate D2E/DX2 analytically ! ! A18 A(15,14,16) 113.8267 calculate D2E/DX2 analytically ! ! D1 D(2,1,3,4) -18.0709 calculate D2E/DX2 analytically ! ! D2 D(2,1,3,5) -164.5119 calculate D2E/DX2 analytically ! ! D3 D(6,1,3,4) -177.7473 calculate D2E/DX2 analytically ! ! D4 D(6,1,3,5) 35.8116 calculate D2E/DX2 analytically ! ! D5 D(2,1,6,7) 164.515 calculate D2E/DX2 analytically ! ! D6 D(2,1,6,8) 18.0715 calculate D2E/DX2 analytically ! ! D7 D(3,1,6,7) -35.8088 calculate D2E/DX2 analytically ! ! D8 D(3,1,6,8) 177.7477 calculate D2E/DX2 analytically ! ! D9 D(10,9,11,12) -18.0709 calculate D2E/DX2 analytically ! ! D10 D(10,9,11,13) -164.5117 calculate D2E/DX2 analytically ! ! D11 D(14,9,11,12) -177.7475 calculate D2E/DX2 analytically ! ! D12 D(14,9,11,13) 35.8117 calculate D2E/DX2 analytically ! ! D13 D(10,9,14,15) 164.515 calculate D2E/DX2 analytically ! ! D14 D(10,9,14,16) 18.0717 calculate D2E/DX2 analytically ! ! D15 D(11,9,14,15) -35.8086 calculate D2E/DX2 analytically ! ! D16 D(11,9,14,16) 177.7482 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -1.406321 -0.000413 -0.308163 2 1 0 -1.776198 -0.000534 -1.318438 3 6 0 -0.982124 -1.206361 0.235618 4 1 0 -1.295352 -2.126088 -0.226776 5 1 0 -0.850807 -1.278179 1.299398 6 6 0 -0.982854 1.205773 0.235607 7 1 0 -0.851532 1.277670 1.299379 8 1 0 -1.296628 2.125322 -0.226773 9 6 0 1.406336 0.000473 0.308136 10 1 0 1.776216 0.000620 1.318410 11 6 0 0.982889 -1.205760 -0.235599 12 1 0 1.296690 -2.125274 0.226829 13 1 0 0.851616 -1.277700 -1.299376 14 6 0 0.982119 1.206374 -0.235681 15 1 0 0.850749 1.278143 -1.299456 16 1 0 1.295328 2.126135 0.226658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 H 1.075855 0.000000 3 C 1.389227 2.121240 0.000000 4 H 2.130125 2.437400 1.076019 0.000000 5 H 2.127331 3.056434 1.074258 1.801603 0.000000 6 C 1.389206 2.121232 2.412134 3.378276 2.705385 7 H 2.127317 3.056433 2.705375 3.756554 2.555849 8 H 2.130118 2.437413 3.378288 4.251410 3.756564 9 C 2.879386 3.574110 2.677023 3.479585 2.777093 10 H 3.574113 4.424094 3.199638 4.042897 2.921804 11 C 2.677022 3.199635 2.020723 2.457125 2.392467 12 H 3.479586 4.042896 2.457127 2.631433 2.545529 13 H 2.777092 2.921801 2.392467 2.545526 3.106745 14 C 2.676982 3.199578 3.146691 4.036366 3.448056 15 H 2.777000 2.921682 3.447991 4.164755 4.022949 16 H 3.479532 4.042810 4.036385 4.999863 4.164856 6 7 8 9 10 6 C 0.000000 7 H 1.074256 0.000000 8 H 1.076020 1.801601 0.000000 9 C 2.676983 2.777006 3.479530 0.000000 10 H 3.199582 2.921691 4.042811 1.075855 0.000000 11 C 3.146691 3.447996 4.036382 1.389227 2.121241 12 H 4.036368 4.164763 4.999862 2.130125 2.437400 13 H 3.448056 4.022954 4.164851 2.127331 3.056434 14 C 2.020701 2.392440 2.457079 1.389206 2.121233 15 H 2.392437 3.106720 2.545504 2.127316 3.056432 16 H 2.457083 2.545512 2.631319 2.130118 2.437415 11 12 13 14 15 11 C 0.000000 12 H 1.076019 0.000000 13 H 1.074258 1.801603 0.000000 14 C 2.412133 3.378275 2.705383 0.000000 15 H 2.705370 3.756548 2.555843 1.074256 0.000000 16 H 3.378287 4.251409 3.756561 1.076020 1.801600 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 1.412658 -0.000013 -0.277692 2 1 0 1.804277 -0.000024 -1.279740 3 6 0 0.977184 1.206077 0.256781 4 1 0 1.300612 2.125698 -0.198748 5 1 0 0.822935 1.277956 1.317475 6 6 0 0.977169 -1.206057 0.256817 7 1 0 0.822872 -1.277893 1.317504 8 1 0 1.300577 -2.125712 -0.198664 9 6 0 -1.412658 -0.000020 0.277693 10 1 0 -1.804280 -0.000034 1.279739 11 6 0 -0.977190 1.206072 -0.256781 12 1 0 -1.300625 2.125691 0.198747 13 1 0 -0.822941 1.277951 -1.317475 14 6 0 -0.977162 -1.206062 -0.256817 15 1 0 -0.822861 -1.277893 -1.317504 16 1 0 -1.300571 -2.125718 0.198659 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911893 4.0329333 2.4715656 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 231.7570983299 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: H:\3rd year\Comp labs\Module 3\Cop e\Chair & boat\part D.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) = -231.619322393 A.U. after 1 cycles Convg = 0.1872D-08 -V/T = 2.0017 Range of M.O.s used for correlation: 1 74 NBasis= 74 NAE= 23 NBE= 23 NFC= 0 NFV= 0 NROrb= 74 NOA= 23 NOB= 23 NVA= 51 NVB= 51 Differentiating once with respect to electric field. with respect to dipole field. Electric field/nuclear overlap derivatives assumed to be zero. Keep R1 ints in memory in canonical form, NReq=4652204. There are 3 degrees of freedom in the 1st order CPHF. IDoFFX=0. 3 vectors produced by pass 0 Test12= 3.91D-14 3.33D-08 XBig12= 2.78D+01 3.36D+00. AX will form 3 AO Fock derivatives at one time. 3 vectors produced by pass 1 Test12= 3.91D-14 3.33D-08 XBig12= 2.61D+00 5.46D-01. 3 vectors produced by pass 2 Test12= 3.91D-14 3.33D-08 XBig12= 1.72D-01 1.63D-01. 3 vectors produced by pass 3 Test12= 3.91D-14 3.33D-08 XBig12= 6.51D-03 2.54D-02. 3 vectors produced by pass 4 Test12= 3.91D-14 3.33D-08 XBig12= 7.16D-05 3.25D-03. 3 vectors produced by pass 5 Test12= 3.91D-14 3.33D-08 XBig12= 1.99D-06 8.60D-04. 3 vectors produced by pass 6 Test12= 3.91D-14 3.33D-08 XBig12= 4.65D-08 6.66D-05. 3 vectors produced by pass 7 Test12= 3.91D-14 3.33D-08 XBig12= 4.03D-10 5.47D-06. 3 vectors produced by pass 8 Test12= 3.91D-14 3.33D-08 XBig12= 4.81D-12 6.79D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.15D-13 1.16D-07. Inverted reduced A of dimension 29 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= 3.91D-03 2.17D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 4.85D-05 1.79D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.87D-07 1.35D-04. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.33D-09 9.37D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.59D-12 4.89D-07. 32 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.95D-14 2.75D-08. Inverted reduced A of dimension 302 with in-core refinement. Isotropic polarizability for W= 0.000000 61.62 Bohr**3. End of Minotr Frequency-dependent properties file 721 does not exist. End of Minotr Frequency-dependent properties file 722 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62747 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.303676 0.407697 0.438439 -0.044494 -0.049728 0.438442 2 H 0.407697 0.468710 -0.042371 -0.002378 0.002274 -0.042372 3 C 0.438439 -0.042371 5.373080 0.387643 0.397085 -0.112912 4 H -0.044494 -0.002378 0.387643 0.471783 -0.024065 0.003388 5 H -0.049728 0.002274 0.397085 -0.024065 0.474367 0.000555 6 C 0.438442 -0.042372 -0.112912 0.003388 0.000555 5.373110 7 H -0.049729 0.002274 0.000555 -0.000042 0.001855 0.397087 8 H -0.044494 -0.002378 0.003388 -0.000062 -0.000042 0.387644 9 C -0.052595 0.000010 -0.055760 0.001082 -0.006380 -0.055767 10 H 0.000010 0.000004 0.000216 -0.000016 0.000397 0.000216 11 C -0.055760 0.000216 0.093349 -0.010559 -0.020984 -0.018473 12 H 0.001082 -0.000016 -0.010559 -0.000292 -0.000563 0.000187 13 H -0.006380 0.000397 -0.020984 -0.000563 0.000958 0.000461 14 C -0.055767 0.000216 -0.018473 0.000187 0.000461 0.093329 15 H -0.006381 0.000398 0.000461 -0.000011 -0.000005 -0.020986 16 H 0.001082 -0.000016 0.000187 0.000000 -0.000011 -0.010560 7 8 9 10 11 12 1 C -0.049729 -0.044494 -0.052595 0.000010 -0.055760 0.001082 2 H 0.002274 -0.002378 0.000010 0.000004 0.000216 -0.000016 3 C 0.000555 0.003388 -0.055760 0.000216 0.093349 -0.010559 4 H -0.000042 -0.000062 0.001082 -0.000016 -0.010559 -0.000292 5 H 0.001855 -0.000042 -0.006380 0.000397 -0.020984 -0.000563 6 C 0.397087 0.387644 -0.055767 0.000216 -0.018473 0.000187 7 H 0.474364 -0.024065 -0.006381 0.000398 0.000461 -0.000011 8 H -0.024065 0.471779 0.001082 -0.000016 0.000187 0.000000 9 C -0.006381 0.001082 5.303675 0.407697 0.438439 -0.044494 10 H 0.000398 -0.000016 0.407697 0.468710 -0.042371 -0.002378 11 C 0.000461 0.000187 0.438439 -0.042371 5.373080 0.387643 12 H -0.000011 0.000000 -0.044494 -0.002378 0.387643 0.471783 13 H -0.000005 -0.000011 -0.049728 0.002274 0.397085 -0.024065 14 C -0.020986 -0.010560 0.438442 -0.042372 -0.112912 0.003388 15 H 0.000958 -0.000563 -0.049729 0.002274 0.000555 -0.000042 16 H -0.000563 -0.000292 -0.044494 -0.002378 0.003388 -0.000062 13 14 15 16 1 C -0.006380 -0.055767 -0.006381 0.001082 2 H 0.000397 0.000216 0.000398 -0.000016 3 C -0.020984 -0.018473 0.000461 0.000187 4 H -0.000563 0.000187 -0.000011 0.000000 5 H 0.000958 0.000461 -0.000005 -0.000011 6 C 0.000461 0.093329 -0.020986 -0.010560 7 H -0.000005 -0.020986 0.000958 -0.000563 8 H -0.000011 -0.010560 -0.000563 -0.000292 9 C -0.049728 0.438442 -0.049729 -0.044494 10 H 0.002274 -0.042372 0.002274 -0.002378 11 C 0.397085 -0.112912 0.000555 0.003388 12 H -0.024065 0.003388 -0.000042 -0.000062 13 H 0.474367 0.000555 0.001855 -0.000042 14 C 0.000555 5.373110 0.397087 0.387644 15 H 0.001855 0.397087 0.474364 -0.024065 16 H -0.000042 0.387644 -0.024065 0.471779 Mulliken atomic charges: 1 1 C -0.225100 2 H 0.207336 3 C -0.433343 4 H 0.218398 5 H 0.223826 6 C -0.433349 7 H 0.223830 8 H 0.218401 9 C -0.225100 10 H 0.207336 11 C -0.433343 12 H 0.218397 13 H 0.223826 14 C -0.433349 15 H 0.223830 16 H 0.218401 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C -0.017764 3 C 0.008881 6 C 0.008883 9 C -0.017764 11 C 0.008881 14 C 0.008882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C -0.212340 2 H 0.027470 3 C 0.084156 4 H 0.017969 5 H -0.009692 6 C 0.084151 7 H -0.009689 8 H 0.017975 9 C -0.212339 10 H 0.027470 11 C 0.084154 12 H 0.017969 13 H -0.009692 14 C 0.084150 15 H -0.009689 16 H 0.017976 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C -0.184870 2 H 0.000000 3 C 0.092433 4 H 0.000000 5 H 0.000000 6 C 0.092437 7 H 0.000000 8 H 0.000000 9 C -0.184869 10 H 0.000000 11 C 0.092432 12 H 0.000000 13 H 0.000000 14 C 0.092437 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9014 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= -44.3775 YY= -35.6436 ZZ= -36.8745 XY= 0.0000 XZ= -2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4123 YY= 3.3216 ZZ= 2.0907 XY= 0.0000 XZ= -2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0001 YYY= -0.0007 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0003 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0001 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7212 YYYY= -308.1912 ZZZZ= -86.4995 XXXY= -0.0001 XXXZ= -13.2388 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= -2.6559 ZZZY= 0.0000 XXYY= -111.4996 XXZZ= -73.4721 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= -4.0287 ZZXY= 0.0000 N-N= 2.317570983299D+02 E-N=-1.001854989384D+03 KE= 2.312267164268D+02 Exact polarizability: 64.161 0.000 70.940 -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 -4.0570 -2.8337 -0.0009 0.0003 0.0007 Low frequencies --- 5.8151 209.5282 395.8813 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0399027 2.5556400 0.4524091 Diagonal vibrational hyperpolarizability: -0.0001673 0.0039754 0.0000698 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 209.5282 395.8813 Red. masses -- 9.8866 2.2194 6.7644 Frc consts -- 3.8954 0.0574 0.6246 IR Inten -- 5.8465 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9379 Depolar (P) -- 0.2240 0.5839 0.3828 Depolar (U) -- 0.3660 0.7373 0.5537 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.13 0.00 0.00 0.06 0.00 0.20 0.00 0.01 2 1 0.00 0.05 0.00 0.00 0.21 0.00 0.26 0.00 0.04 3 6 0.43 -0.07 0.06 -0.04 -0.03 0.15 0.33 0.00 0.04 4 1 0.00 0.02 -0.04 -0.02 0.05 0.33 0.25 0.01 0.02 5 1 -0.20 -0.05 -0.05 -0.16 -0.20 0.15 0.16 -0.02 0.01 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 0.00 0.13 0.00 0.00 0.06 0.00 -0.20 0.00 -0.01 10 1 0.00 0.05 0.00 0.00 0.21 0.00 -0.26 0.00 -0.04 11 6 -0.43 -0.07 -0.06 0.04 -0.03 -0.15 -0.33 0.00 -0.04 12 1 0.00 0.02 0.04 0.02 0.05 -0.33 -0.25 0.01 -0.02 13 1 0.20 -0.05 0.05 0.16 -0.20 -0.15 -0.16 -0.02 -0.01 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 -- 419.1693 422.1394 497.2001 Red. masses -- 4.3762 1.9983 1.8041 Frc consts -- 0.4530 0.2098 0.2628 IR Inten -- 0.0000 6.3691 0.0000 Raman Activ -- 17.2310 0.0000 3.8806 Depolar (P) -- 0.7500 0.7489 0.5429 Depolar (U) -- 0.8571 0.8564 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 2 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 4 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 5 1 0.26 0.23 0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 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 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 10 1 0.00 -0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 11 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 12 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 13 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 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 -- 528.1345 574.6895 876.2680 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2872 0.0000 171.5922 Raman Activ -- 0.0000 36.1903 0.0000 Depolar (P) -- 0.7500 0.7495 0.7225 Depolar (U) -- 0.8571 0.8568 0.8389 Atom AN X Y Z X Y Z X Y Z 1 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 2 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 5 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 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 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 10 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 11 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 12 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 13 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 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 -- 876.7708 905.3125 909.7462 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0004 30.1386 0.0000 Raman Activ -- 9.7584 0.0000 0.7396 Depolar (P) -- 0.7221 0.5409 0.7500 Depolar (U) -- 0.8386 0.7021 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.11 0.00 -0.05 0.00 0.06 0.00 0.00 0.02 0.00 2 1 0.42 0.00 0.16 0.00 0.11 0.00 0.00 -0.06 0.00 3 6 0.01 0.04 -0.02 -0.02 -0.04 -0.01 0.02 0.03 -0.04 4 1 0.31 0.02 0.16 -0.42 0.02 -0.17 0.21 0.11 0.25 5 1 -0.14 -0.06 -0.04 -0.18 0.03 -0.05 -0.29 -0.20 -0.07 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 0.11 0.00 0.05 0.00 0.06 0.00 0.00 -0.02 0.00 10 1 -0.41 0.00 -0.16 0.00 0.11 0.00 0.00 0.06 0.00 11 6 -0.01 0.04 0.02 0.02 -0.04 0.01 0.02 -0.03 -0.04 12 1 -0.31 0.02 -0.16 0.42 0.02 0.17 0.21 -0.11 0.25 13 1 0.14 -0.06 0.04 0.18 0.03 0.05 -0.29 0.20 -0.07 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 -- 1019.1941 1087.3474 1097.2642 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5004 0.0000 38.4788 Raman Activ -- 0.0000 36.3433 0.0000 Depolar (P) -- 0.1876 0.1283 0.6844 Depolar (U) -- 0.3159 0.2275 0.8126 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 2 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 3 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 4 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 5 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 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 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 10 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 11 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 12 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 13 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 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 1135.4934 1137.3100 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7820 IR Inten -- 0.0000 4.2565 2.7711 Raman Activ -- 3.5534 0.0000 0.0000 Depolar (P) -- 0.7500 0.7457 0.2278 Depolar (U) -- 0.8571 0.8544 0.3711 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 2 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 0.01 0.01 0.01 4 1 -0.26 0.16 0.10 0.31 -0.26 -0.10 -0.24 0.12 0.06 5 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 0.35 -0.18 0.08 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 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 10 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 -0.16 0.00 11 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 -0.01 0.01 -0.01 12 1 -0.26 -0.16 0.10 0.31 0.26 -0.10 0.24 0.12 -0.06 13 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 -0.35 -0.18 -0.08 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 -- 1165.0244 1221.9498 1247.3404 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 -- 20.9492 12.5546 7.7241 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 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 2 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 0.01 0.00 3 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 4 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 -0.34 0.06 -0.09 5 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 -0.33 0.05 -0.05 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 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 10 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 11 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 12 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 13 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 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 -- 1267.1067 1367.9031 1391.6111 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2078 2.9318 0.0000 Raman Activ -- 0.0000 0.0000 23.8774 Depolar (P) -- 0.7492 0.3525 0.2105 Depolar (U) -- 0.8566 0.5213 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 0.14 2 1 0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 3 6 -0.07 0.04 -0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 0.23 0.03 0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 5 1 0.40 -0.08 0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 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 0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 -0.14 10 1 0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 11 6 -0.07 -0.04 -0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 12 1 0.23 -0.03 0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 13 1 0.40 0.08 0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 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 -- 1411.9094 1414.4678 1575.2751 Red. masses -- 1.3652 1.9618 1.4006 Frc consts -- 1.6034 2.3125 2.0478 IR Inten -- 0.0000 1.1764 4.9143 Raman Activ -- 26.1150 0.0007 0.0000 Depolar (P) -- 0.7500 0.7500 0.1148 Depolar (U) -- 0.8571 0.8571 0.2059 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 2 1 0.00 -0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 3 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 5 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 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 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 10 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 11 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 12 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 13 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 14 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 15 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9774 1677.7416 1679.4863 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 -- 18.3175 0.0001 0.0000 Depolar (P) -- 0.7500 0.7497 0.7483 Depolar (U) -- 0.8571 0.8569 0.8560 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 2 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 3 6 0.00 0.00 -0.02 -0.01 -0.07 -0.03 -0.01 0.06 0.03 4 1 -0.07 0.19 0.29 0.01 0.08 0.29 0.07 -0.15 -0.32 5 1 0.08 0.26 -0.02 0.11 0.34 -0.03 -0.07 -0.33 0.05 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 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 10 1 0.00 -0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 11 6 0.00 0.00 -0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 12 1 -0.07 -0.19 0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 13 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 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 -- 1680.7308 1732.1127 3298.9782 Red. masses -- 1.2187 2.5188 1.0604 Frc consts -- 2.0284 4.4524 6.7995 IR Inten -- 0.0000 0.0000 18.9864 Raman Activ -- 18.7560 3.3453 0.0000 Depolar (P) -- 0.7470 0.7500 0.2153 Depolar (U) -- 0.8552 0.8571 0.3542 Atom AN X Y Z X Y Z X Y Z 1 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 2 1 -0.02 0.00 0.03 0.00 0.34 0.00 0.10 0.00 -0.26 3 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 0.03 0.01 4 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.32 0.17 5 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -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 -0.26 8 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 -0.11 0.32 0.17 9 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 10 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.10 0.00 -0.26 11 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 -0.03 0.01 12 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.32 0.17 13 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.04 0.01 -0.26 14 6 -0.01 0.06 0.03 0.02 -0.12 -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 -- 3299.4449 3303.8060 3305.8160 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0000 0.0000 42.2005 Raman Activ -- 48.7061 150.1021 0.0000 Depolar (P) -- 0.7500 0.2655 0.5753 Depolar (U) -- 0.8571 0.4196 0.7304 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 2 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 3 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 0.03 0.02 4 1 0.11 0.32 -0.17 0.10 0.29 -0.15 -0.11 -0.31 0.16 5 1 -0.05 0.01 0.32 -0.04 0.01 0.23 0.06 -0.02 -0.33 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 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 10 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 11 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 0.03 -0.02 12 1 0.11 -0.32 -0.17 -0.10 0.29 0.15 0.11 -0.31 -0.16 13 1 -0.05 -0.01 0.32 0.04 0.01 -0.23 -0.06 -0.02 0.33 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 -0.29 0.15 -0.11 -0.31 0.16 37 38 39 A A A Frequencies -- 3316.8152 3319.3759 3372.3019 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4685 IR Inten -- 26.5558 0.0000 6.2265 Raman Activ -- 0.0000 319.1527 0.0000 Depolar (P) -- 0.2624 0.1424 0.4067 Depolar (U) -- 0.4157 0.2493 0.5782 Atom AN X Y Z X Y Z X Y Z 1 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 2 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 3 6 0.00 0.01 0.02 0.00 0.01 0.02 0.01 0.02 -0.04 4 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 -0.10 -0.29 0.14 5 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 -0.06 0.03 0.36 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 0.02 0.00 -0.05 -0.02 0.00 0.05 0.00 0.00 0.00 10 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 11 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 0.02 0.04 12 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 0.10 -0.29 -0.14 13 1 0.04 0.01 -0.21 -0.04 -0.01 0.26 0.06 0.03 -0.36 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 -- 3377.9431 3378.2943 3382.8258 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4880 7.4986 IR Inten -- 0.0000 0.0000 43.3183 Raman Activ -- 124.6614 93.1538 0.0000 Depolar (P) -- 0.6440 0.7500 0.6344 Depolar (U) -- 0.7835 0.8571 0.7763 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 -0.01 2 1 0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 0.16 3 6 -0.01 -0.02 0.04 -0.01 -0.02 0.04 0.01 0.02 -0.04 4 1 0.09 0.28 -0.14 0.09 0.28 -0.13 -0.09 -0.27 0.13 5 1 0.06 -0.03 -0.35 0.06 -0.03 -0.37 -0.06 0.03 0.36 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 0.10 -0.28 -0.14 -0.09 0.28 0.13 -0.09 0.27 0.13 9 6 0.01 0.00 -0.01 0.00 0.00 0.00 0.01 0.00 -0.01 10 1 -0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 0.16 11 6 0.01 -0.02 -0.04 -0.01 0.02 0.04 0.01 -0.02 -0.04 12 1 -0.09 0.28 0.14 0.09 -0.28 -0.13 -0.09 0.27 0.13 13 1 -0.06 -0.03 0.35 0.06 0.03 -0.37 -0.06 -0.03 0.36 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 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 Atom 12 has atomic number 1 and mass 1.00783 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 -- 393.08795 447.50089 730.20163 X 0.99990 0.00000 -0.01382 Y 0.00000 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22034 0.19355 0.11862 Rotational constants (GHZ): 4.59119 4.03293 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.3 (Joules/Mol) 95.77159 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.58 603.09 607.36 715.36 (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 4756.33 4772.15 4775.84 4851.98 4860.10 4860.61 4867.13 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 0.814374D-57 -57.089176 -131.452686 Total V=0 0.129360D+14 13.111800 30.191036 Vib (Bot) 0.217179D-69 -69.663183 -160.405407 Vib (Bot) 1 0.948100D+00 -0.023146 -0.053295 Vib (Bot) 2 0.451580D+00 -0.345265 -0.795003 Vib (Bot) 3 0.419164D+00 -0.377616 -0.869492 Vib (Bot) 4 0.415270D+00 -0.381669 -0.878826 Vib (Bot) 5 0.331378D+00 -0.479676 -1.104496 Vib (Bot) 6 0.303345D+00 -0.518064 -1.192886 Vib (Bot) 7 0.266564D+00 -0.574198 -1.322139 Vib (V=0) 0.344979D+01 0.537793 1.238315 Vib (V=0) 1 0.157186D+01 0.196415 0.452263 Vib (V=0) 2 0.117374D+01 0.069572 0.160194 Vib (V=0) 3 0.115246D+01 0.061624 0.141895 Vib (V=0) 4 0.114996D+01 0.060683 0.139728 Vib (V=0) 5 0.109984D+01 0.041331 0.095167 Vib (V=0) 6 0.108482D+01 0.035359 0.081417 Vib (V=0) 7 0.106662D+01 0.028009 0.064493 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108210 11.762087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000053836 -0.000013173 -0.000002444 2 1 -0.000004108 0.000000862 0.000007576 3 6 0.000018643 -0.000071044 -0.000025353 4 1 -0.000007023 0.000010991 0.000030698 5 1 -0.000005149 -0.000000339 -0.000017755 6 6 0.000015774 0.000085144 -0.000021018 7 1 -0.000006351 0.000000084 -0.000016717 8 1 -0.000008200 -0.000012461 0.000030746 9 6 -0.000053932 -0.000013292 0.000002173 10 1 0.000004073 0.000000908 -0.000007578 11 6 -0.000018381 -0.000070817 0.000025378 12 1 0.000006883 0.000010802 -0.000030518 13 1 0.000005100 -0.000000267 0.000017801 14 6 -0.000015530 0.000084216 0.000020974 15 1 0.000006429 0.000000340 0.000016454 16 1 0.000007935 -0.000011953 -0.000030415 ------------------------------------------------------------------- Cartesian Forces: Max 0.000085144 RMS 0.000028828 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000058758 RMS 0.000022679 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 0.48200 Eigenvalues --- 0.50265 0.513031000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R11 R20 R12 R14 R22 1 0.37805 -0.37804 0.19670 0.19670 -0.19669 R25 D8 D16 D3 D11 1 -0.19668 0.16623 0.16623 0.16622 0.16622 Angle between quadratic step and forces= 61.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00015976 RMS(Int)= 0.00000003 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 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R2 2.62526 0.00005 0.00000 0.00008 0.00008 2.62534 R3 2.62522 0.00006 0.00000 0.00012 0.00012 2.62534 R4 5.05884 -0.00002 0.00000 -0.00050 -0.00050 5.05834 R5 5.24794 0.00001 0.00000 -0.00041 -0.00041 5.24753 R6 5.05876 -0.00001 0.00000 -0.00042 -0.00042 5.05834 R7 5.24777 0.00001 0.00000 -0.00024 -0.00024 5.24753 R8 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R9 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R10 5.05884 -0.00002 0.00000 -0.00050 -0.00050 5.05834 R11 3.81861 -0.00002 0.00000 -0.00055 -0.00055 3.81806 R12 4.64330 0.00000 0.00000 0.00001 0.00001 4.64331 R13 4.52111 -0.00001 0.00000 -0.00041 -0.00041 4.52070 R14 4.64329 0.00000 0.00000 0.00002 0.00002 4.64331 R15 5.24795 0.00001 0.00000 -0.00042 -0.00042 5.24753 R16 4.52111 -0.00001 0.00000 -0.00041 -0.00041 4.52070 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 5.05876 -0.00001 0.00000 -0.00042 -0.00042 5.05834 R20 3.81857 -0.00002 0.00000 -0.00051 -0.00051 3.81806 R21 4.52105 -0.00001 0.00000 -0.00035 -0.00035 4.52070 R22 4.64321 0.00001 0.00000 0.00009 0.00009 4.64331 R23 5.24778 0.00001 0.00000 -0.00025 -0.00025 5.24753 R24 4.52106 -0.00001 0.00000 -0.00036 -0.00036 4.52070 R25 4.64321 0.00001 0.00000 0.00010 0.00010 4.64331 R26 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R27 2.62526 0.00005 0.00000 0.00008 0.00008 2.62534 R28 2.62522 0.00006 0.00000 0.00012 0.00012 2.62534 R29 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R30 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 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 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A2 2.06288 -0.00003 0.00000 -0.00005 -0.00005 2.06283 A3 2.10298 0.00006 0.00000 0.00016 0.00016 2.10314 A4 2.07704 0.00002 0.00000 0.00004 0.00004 2.07707 A5 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A6 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A7 2.07485 -0.00002 0.00000 -0.00011 -0.00011 2.07474 A8 2.07705 0.00002 0.00000 0.00002 0.00002 2.07707 A9 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A10 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A11 2.06288 -0.00003 0.00000 -0.00005 -0.00005 2.06283 A12 2.10298 0.00006 0.00000 0.00016 0.00016 2.10314 A13 2.07703 0.00002 0.00000 0.00004 0.00004 2.07707 A14 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A15 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A16 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A17 2.07705 0.00002 0.00000 0.00002 0.00002 2.07707 A18 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 -0.31540 0.00000 0.00000 -0.00017 -0.00017 -0.31556 D2 -2.87127 0.00001 0.00000 0.00024 0.00024 -2.87103 D3 -3.10228 -0.00003 0.00000 -0.00041 -0.00041 -3.10268 D4 0.62503 -0.00001 0.00000 0.00000 0.00000 0.62503 D5 2.87133 -0.00001 0.00000 -0.00029 -0.00029 2.87103 D6 0.31541 0.00000 0.00000 0.00016 0.00016 0.31556 D7 -0.62498 0.00002 0.00000 -0.00005 -0.00005 -0.62503 D8 3.10228 0.00003 0.00000 0.00040 0.00040 3.10268 D9 -0.31540 0.00000 0.00000 -0.00017 -0.00017 -0.31556 D10 -2.87127 0.00001 0.00000 0.00024 0.00024 -2.87103 D11 -3.10228 -0.00003 0.00000 -0.00040 -0.00040 -3.10268 D12 0.62503 -0.00001 0.00000 0.00000 0.00000 0.62503 D13 2.87133 -0.00001 0.00000 -0.00029 -0.00029 2.87103 D14 0.31541 0.00000 0.00000 0.00015 0.00015 0.31556 D15 -0.62498 0.00002 0.00000 -0.00005 -0.00005 -0.62503 D16 3.10229 0.00003 0.00000 0.00039 0.00039 3.10268 Item Value Threshold Converged? Maximum Force 0.000059 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000379 0.001800 YES RMS Displacement 0.000160 0.001200 YES Predicted change in Energy=-8.497945D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(1,3) 1.3892 -DE/DX = 0.0 ! ! R3 R(1,6) 1.3892 -DE/DX = 0.0001 ! ! R4 R(1,11) 2.677 -DE/DX = 0.0 ! ! R5 R(1,13) 2.7771 -DE/DX = 0.0 ! ! R6 R(1,14) 2.677 -DE/DX = 0.0 ! ! R7 R(1,15) 2.777 -DE/DX = 0.0 ! ! R8 R(3,4) 1.076 -DE/DX = 0.0 ! ! R9 R(3,5) 1.0743 -DE/DX = 0.0 ! ! R10 R(3,9) 2.677 -DE/DX = 0.0 ! ! R11 R(3,11) 2.0207 -DE/DX = 0.0 ! ! R12 R(3,12) 2.4571 -DE/DX = 0.0 ! ! R13 R(3,13) 2.3925 -DE/DX = 0.0 ! ! R14 R(4,11) 2.4571 -DE/DX = 0.0 ! ! R15 R(5,9) 2.7771 -DE/DX = 0.0 ! ! R16 R(5,11) 2.3925 -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) 2.677 -DE/DX = 0.0 ! ! R20 R(6,14) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3924 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,9) 2.777 -DE/DX = 0.0 ! ! R24 R(7,14) 2.3924 -DE/DX = 0.0 ! ! R25 R(8,14) 2.4571 -DE/DX = 0.0 ! ! R26 R(9,10) 1.0759 -DE/DX = 0.0 ! ! R27 R(9,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(9,14) 1.3892 -DE/DX = 0.0001 ! ! R29 R(11,12) 1.076 -DE/DX = 0.0 ! ! R30 R(11,13) 1.0743 -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) 118.1932 -DE/DX = 0.0 ! ! A2 A(2,1,6) 118.1942 -DE/DX = 0.0 ! ! A3 A(3,1,6) 120.4918 -DE/DX = 0.0001 ! ! A4 A(1,3,4) 119.0054 -DE/DX = 0.0 ! ! A5 A(1,3,5) 118.8795 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8269 -DE/DX = 0.0 ! ! A7 A(1,6,7) 118.8801 -DE/DX = 0.0 ! ! A8 A(1,6,8) 119.0064 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8267 -DE/DX = 0.0 ! ! A10 A(10,9,11) 118.1933 -DE/DX = 0.0 ! ! A11 A(10,9,14) 118.1943 -DE/DX = 0.0 ! ! A12 A(11,9,14) 120.4918 -DE/DX = 0.0001 ! ! A13 A(9,11,12) 119.0053 -DE/DX = 0.0 ! ! A14 A(9,11,13) 118.8795 -DE/DX = 0.0 ! ! A15 A(12,11,13) 113.8269 -DE/DX = 0.0 ! ! A16 A(9,14,15) 118.88 -DE/DX = 0.0 ! ! A17 A(9,14,16) 119.0063 -DE/DX = 0.0 ! ! A18 A(15,14,16) 113.8267 -DE/DX = 0.0 ! ! D1 D(2,1,3,4) -18.0709 -DE/DX = 0.0 ! ! D2 D(2,1,3,5) -164.5119 -DE/DX = 0.0 ! ! D3 D(6,1,3,4) -177.7473 -DE/DX = 0.0 ! ! D4 D(6,1,3,5) 35.8116 -DE/DX = 0.0 ! ! D5 D(2,1,6,7) 164.515 -DE/DX = 0.0 ! ! D6 D(2,1,6,8) 18.0715 -DE/DX = 0.0 ! ! D7 D(3,1,6,7) -35.8088 -DE/DX = 0.0 ! ! D8 D(3,1,6,8) 177.7477 -DE/DX = 0.0 ! ! D9 D(10,9,11,12) -18.0709 -DE/DX = 0.0 ! ! D10 D(10,9,11,13) -164.5117 -DE/DX = 0.0 ! ! D11 D(14,9,11,12) -177.7475 -DE/DX = 0.0 ! ! D12 D(14,9,11,13) 35.8117 -DE/DX = 0.0 ! ! D13 D(10,9,14,15) 164.515 -DE/DX = 0.0 ! ! D14 D(10,9,14,16) 18.0717 -DE/DX = 0.0 ! ! D15 D(11,9,14,15) -35.8086 -DE/DX = 0.0 ! ! D16 D(11,9,14,16) 177.7482 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-CH-LAPTOP-16|Freq|RHF|3-21G|C6H10|SL307|11-Dec-2009|0||#N Geo m=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||Title Card R equired||0,1|C,-1.4063205261,-0.0004125074,-0.3081632607|H,-1.77619759 28,-0.0005343396,-1.3184380315|C,-0.9821243586,-1.2063609728,0.2356177 924|H,-1.2953519376,-2.1260878861,-0.2267757563|H,-0.8508069825,-1.278 1791342,1.2993977632|C,-0.9828538264,1.2057729416,0.2356068149|H,-0.85 15315859,1.2776702559,1.2993793234|H,-1.2966284489,2.1253219223,-0.226 7729344|C,1.4063360126,0.0004730868,0.3081362376|H,1.7762160514,0.0006 199239,1.3184098825|C,0.98288864,-1.2057596067,-0.2355985269|H,1.29669 0042,-2.1252736531,0.2268287829|H,0.8516157668,-1.2776999558,-1.299375 7983|C,0.9821191611,1.2063737031,-0.2356812489|H,0.8507492489,1.278143 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Fri Dec 11 14:52:00 2009.