Entering Link 1 = C:\G09W\l1.exe PID= 2108. 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 13-Dec-2010 ****************************************** %chk=C:\Users\Christian Loftus\My Dropbox\Windows\Yr 3 Comp Lab\Module 3\Gaussia n\Transition\chairtsoptfrozen2.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; --------------- chairoptfrozen2 --------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C 1.07117 -1.20731 -0.2536 C 1.44025 0.00082 0.30483 C 1.06952 1.20857 -0.25368 H 0.89604 -1.27473 -1.30997 H 1.3592 -2.12827 0.21848 H 1.80347 0.00109 1.31767 H 1.35676 2.12994 0.21812 H 0.89427 1.27543 -1.31004 C -1.07119 1.20738 0.25368 C -1.44013 -0.00091 -0.30485 C -1.06956 -1.20857 0.25363 H -0.89653 1.27486 1.31013 H -1.3595 2.12826 -0.21844 H -1.80332 -0.00109 -1.31771 H -1.35669 -2.12993 -0.21823 H -0.89402 -1.27548 1.30995 The following ModRedundant input section has been read: B 1 11 D B 3 9 D GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3812 estimate D2E/DX2 ! ! R2 R(1,4) 1.0729 estimate D2E/DX2 ! ! R3 R(1,5) 1.0742 estimate D2E/DX2 ! ! R4 R(1,10) 2.7865 estimate D2E/DX2 ! ! R5 R(1,11) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R6 R(1,15) 2.5975 estimate D2E/DX2 ! ! R7 R(1,16) 2.5122 estimate D2E/DX2 ! ! R8 R(2,3) 1.3813 estimate D2E/DX2 ! ! R9 R(2,6) 1.076 estimate D2E/DX2 ! ! R10 R(2,9) 2.7867 estimate D2E/DX2 ! ! R11 R(2,11) 2.7865 estimate D2E/DX2 ! ! R12 R(2,12) 2.8451 estimate D2E/DX2 ! ! R13 R(2,16) 2.8439 estimate D2E/DX2 ! ! R14 R(3,7) 1.0743 estimate D2E/DX2 ! ! R15 R(3,8) 1.0729 estimate D2E/DX2 ! ! R16 R(3,9) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R17 R(3,10) 2.7864 estimate D2E/DX2 ! ! R18 R(3,12) 2.513 estimate D2E/DX2 ! ! R19 R(3,13) 2.5975 estimate D2E/DX2 ! ! R20 R(4,10) 2.8444 estimate D2E/DX2 ! ! R21 R(4,11) 2.5125 estimate D2E/DX2 ! ! R22 R(5,11) 2.5973 estimate D2E/DX2 ! ! R23 R(7,9) 2.5976 estimate D2E/DX2 ! ! R24 R(8,9) 2.5125 estimate D2E/DX2 ! ! R25 R(8,10) 2.8441 estimate D2E/DX2 ! ! R26 R(9,10) 1.3813 estimate D2E/DX2 ! ! R27 R(9,12) 1.0729 estimate D2E/DX2 ! ! R28 R(9,13) 1.0743 estimate D2E/DX2 ! ! R29 R(10,11) 1.3812 estimate D2E/DX2 ! ! R30 R(10,14) 1.076 estimate D2E/DX2 ! ! R31 R(11,15) 1.0742 estimate D2E/DX2 ! ! R32 R(11,16) 1.0729 estimate D2E/DX2 ! ! A1 A(2,1,4) 119.7796 estimate D2E/DX2 ! ! A2 A(2,1,5) 120.0379 estimate D2E/DX2 ! ! A3 A(4,1,5) 114.9973 estimate D2E/DX2 ! ! A4 A(1,2,3) 121.9788 estimate D2E/DX2 ! ! A5 A(1,2,6) 118.0993 estimate D2E/DX2 ! ! A6 A(3,2,6) 118.0982 estimate D2E/DX2 ! ! A7 A(2,3,7) 120.0376 estimate D2E/DX2 ! ! A8 A(2,3,8) 119.7644 estimate D2E/DX2 ! ! A9 A(7,3,8) 115.0021 estimate D2E/DX2 ! ! A10 A(10,9,12) 119.7771 estimate D2E/DX2 ! ! A11 A(10,9,13) 120.0302 estimate D2E/DX2 ! ! A12 A(12,9,13) 114.9937 estimate D2E/DX2 ! ! A13 A(9,10,11) 121.9844 estimate D2E/DX2 ! ! A14 A(9,10,14) 118.0936 estimate D2E/DX2 ! ! A15 A(11,10,14) 118.1009 estimate D2E/DX2 ! ! A16 A(10,11,15) 120.0406 estimate D2E/DX2 ! ! A17 A(10,11,16) 119.7702 estimate D2E/DX2 ! ! A18 A(15,11,16) 115.0058 estimate D2E/DX2 ! ! D1 D(4,1,2,3) 28.0078 estimate D2E/DX2 ! ! D2 D(4,1,2,6) -167.6693 estimate D2E/DX2 ! ! D3 D(5,1,2,3) -178.7026 estimate D2E/DX2 ! ! D4 D(5,1,2,6) -14.3797 estimate D2E/DX2 ! ! D5 D(1,2,3,7) 178.7336 estimate D2E/DX2 ! ! D6 D(1,2,3,8) -28.0018 estimate D2E/DX2 ! ! D7 D(6,2,3,7) 14.4105 estimate D2E/DX2 ! ! D8 D(6,2,3,8) 167.675 estimate D2E/DX2 ! ! D9 D(12,9,10,11) -28.0233 estimate D2E/DX2 ! ! D10 D(12,9,10,14) 167.642 estimate D2E/DX2 ! ! D11 D(13,9,10,11) 178.7216 estimate D2E/DX2 ! ! D12 D(13,9,10,14) 14.3869 estimate D2E/DX2 ! ! D13 D(9,10,11,15) -178.7338 estimate D2E/DX2 ! ! D14 D(9,10,11,16) 27.9701 estimate D2E/DX2 ! ! D15 D(14,10,11,15) -14.4003 estimate D2E/DX2 ! ! D16 D(14,10,11,16) -167.6963 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 1.071167 -1.207312 -0.253599 2 6 0 1.440250 0.000823 0.304829 3 6 0 1.069520 1.208572 -0.253683 4 1 0 0.896036 -1.274733 -1.309972 5 1 0 1.359203 -2.128269 0.218482 6 1 0 1.803471 0.001088 1.317667 7 1 0 1.356762 2.129942 0.218120 8 1 0 0.894274 1.275433 -1.310036 9 6 0 -1.071186 1.207384 0.253679 10 6 0 -1.440134 -0.000908 -0.304846 11 6 0 -1.069564 -1.208572 0.253628 12 1 0 -0.896532 1.274858 1.310127 13 1 0 -1.359501 2.128260 -0.218440 14 1 0 -1.803315 -0.001090 -1.317709 15 1 0 -1.356686 -2.129930 -0.218230 16 1 0 -0.894016 -1.275478 1.309946 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381179 0.000000 3 C 2.415884 1.381316 0.000000 4 H 1.072912 2.128566 2.704190 0.000000 5 H 1.074238 2.132383 3.382508 1.810861 0.000000 6 H 2.113144 1.075998 2.113254 3.058700 2.437159 7 H 3.382506 2.132518 1.074257 3.760205 4.258211 8 H 2.703954 2.128498 1.072876 2.550166 3.760014 9 C 3.267685 2.786703 2.200009 3.532119 4.127301 10 C 2.786515 2.944200 2.786363 2.844397 3.554690 11 C 2.200002 2.786472 3.267358 2.512530 2.597304 12 H 3.532456 2.845055 2.513017 4.071686 4.226264 13 H 4.127399 3.555053 2.597539 4.226021 5.069546 14 H 3.293926 3.626754 3.293724 2.984748 4.109294 15 H 2.597488 3.554793 4.127145 2.645377 2.750778 16 H 2.512222 2.843941 3.531418 3.173051 2.644909 6 7 8 9 10 6 H 0.000000 7 H 2.437329 0.000000 8 H 3.058662 1.810895 0.000000 9 C 3.294067 2.597559 2.512542 0.000000 10 C 3.626779 3.554805 2.844101 1.381319 0.000000 11 C 3.293902 4.127226 3.531570 2.415957 1.381183 12 H 2.985392 2.645937 3.173679 1.072912 2.128666 13 H 4.109608 2.751122 2.645448 1.074260 2.132446 14 H 4.467003 4.109277 2.984385 2.113216 1.076008 15 H 4.109357 5.069488 4.225560 3.382584 2.132417 16 H 2.984311 4.225514 4.070556 2.704015 2.128456 11 12 13 14 15 11 C 0.000000 12 H 2.704358 0.000000 13 H 3.382508 1.810843 0.000000 14 H 2.113174 3.058729 2.437109 0.000000 15 H 1.074239 3.760346 4.258192 2.437271 0.000000 16 H 1.072894 2.550337 3.760063 3.058670 1.810932 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 1.071167 -1.207312 -0.253599 2 6 0 1.440250 0.000823 0.304829 3 6 0 1.069520 1.208572 -0.253683 4 1 0 0.896036 -1.274733 -1.309972 5 1 0 1.359203 -2.128269 0.218482 6 1 0 1.803471 0.001088 1.317667 7 1 0 1.356762 2.129942 0.218120 8 1 0 0.894274 1.275433 -1.310036 9 6 0 -1.071186 1.207384 0.253679 10 6 0 -1.440134 -0.000908 -0.304846 11 6 0 -1.069564 -1.208572 0.253628 12 1 0 -0.896532 1.274858 1.310127 13 1 0 -1.359501 2.128260 -0.218440 14 1 0 -1.803315 -0.001090 -1.317709 15 1 0 -1.356686 -2.129930 -0.218230 16 1 0 -0.894016 -1.275478 1.309946 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5618785 3.6642561 2.3302669 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 227.7283078888 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) = -231.615185033 A.U. after 11 cycles Convg = 0.4117D-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 -- -11.17051 -11.16986 -11.16961 -11.16936 -11.15288 Alpha occ. eigenvalues -- -11.15286 -1.08959 -1.03947 -0.94008 -0.87945 Alpha occ. eigenvalues -- -0.75811 -0.74720 -0.65314 -0.63692 -0.60337 Alpha occ. eigenvalues -- -0.57888 -0.52962 -0.51246 -0.50421 -0.49621 Alpha occ. eigenvalues -- -0.47971 -0.30274 -0.30056 Alpha virt. eigenvalues -- 0.15805 0.16898 0.28178 0.28801 0.31314 Alpha virt. eigenvalues -- 0.31970 0.32724 0.32985 0.37699 0.38177 Alpha virt. eigenvalues -- 0.38744 0.38748 0.41750 0.53956 0.53999 Alpha virt. eigenvalues -- 0.58242 0.58636 0.87532 0.88086 0.88576 Alpha virt. eigenvalues -- 0.93205 0.98203 0.99651 1.06224 1.07159 Alpha virt. eigenvalues -- 1.07224 1.08352 1.11641 1.13243 1.18320 Alpha virt. eigenvalues -- 1.24301 1.30023 1.30331 1.31633 1.33881 Alpha virt. eigenvalues -- 1.34742 1.38110 1.40394 1.41093 1.43300 Alpha virt. eigenvalues -- 1.46206 1.51049 1.60784 1.64797 1.65648 Alpha virt. eigenvalues -- 1.75800 1.86357 1.97271 2.23379 2.26206 Alpha virt. eigenvalues -- 2.66235 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304217 0.441371 -0.106022 0.397116 0.389721 -0.040910 2 C 0.441371 5.272799 0.441247 -0.051655 -0.046121 0.405898 3 C -0.106022 0.441247 5.304090 0.000587 0.003065 -0.040898 4 H 0.397116 -0.051655 0.000587 0.469680 -0.023621 0.002195 5 H 0.389721 -0.046121 0.003065 -0.023621 0.470934 -0.002141 6 H -0.040910 0.405898 -0.040898 0.002195 -0.002141 0.464220 7 H 0.003065 -0.046102 0.389713 -0.000016 -0.000058 -0.002139 8 H 0.000591 -0.051680 0.397109 0.001812 -0.000016 0.002196 9 C -0.016853 -0.036283 0.096484 0.000322 0.000123 0.000132 10 C -0.036298 -0.038498 -0.036322 -0.003747 0.000513 0.000026 11 C 0.096266 -0.036316 -0.016859 -0.011854 -0.006576 0.000132 12 H 0.000321 -0.003738 -0.011839 0.000002 -0.000005 0.000265 13 H 0.000124 0.000513 -0.006576 -0.000005 0.000000 -0.000007 14 H 0.000130 0.000026 0.000134 0.000266 -0.000007 0.000003 15 H -0.006574 0.000512 0.000124 -0.000246 -0.000047 -0.000007 16 H -0.011866 -0.003747 0.000323 0.000524 -0.000247 0.000266 7 8 9 10 11 12 1 C 0.003065 0.000591 -0.016853 -0.036298 0.096266 0.000321 2 C -0.046102 -0.051680 -0.036283 -0.038498 -0.036316 -0.003738 3 C 0.389713 0.397109 0.096484 -0.036322 -0.016859 -0.011839 4 H -0.000016 0.001812 0.000322 -0.003747 -0.011854 0.000002 5 H -0.000058 -0.000016 0.000123 0.000513 -0.006576 -0.000005 6 H -0.002139 0.002196 0.000132 0.000026 0.000132 0.000265 7 H 0.470929 -0.023616 -0.006580 0.000512 0.000124 -0.000245 8 H -0.023616 0.469714 -0.011860 -0.003745 0.000323 0.000523 9 C -0.006580 -0.011860 5.304092 0.441256 -0.105998 0.397098 10 C 0.000512 -0.003745 0.441256 5.272799 0.441353 -0.051649 11 C 0.000124 0.000323 -0.105998 0.441353 5.304235 0.000587 12 H -0.000245 0.000523 0.397098 -0.051649 0.000587 0.469701 13 H -0.000047 -0.000245 0.389709 -0.046121 0.003065 -0.023628 14 H -0.000007 0.000266 -0.040904 0.405896 -0.040907 0.002195 15 H 0.000000 -0.000005 0.003063 -0.046113 0.389726 -0.000016 16 H -0.000005 0.000002 0.000590 -0.051677 0.397125 0.001812 13 14 15 16 1 C 0.000124 0.000130 -0.006574 -0.011866 2 C 0.000513 0.000026 0.000512 -0.003747 3 C -0.006576 0.000134 0.000124 0.000323 4 H -0.000005 0.000266 -0.000246 0.000524 5 H 0.000000 -0.000007 -0.000047 -0.000247 6 H -0.000007 0.000003 -0.000007 0.000266 7 H -0.000047 -0.000007 0.000000 -0.000005 8 H -0.000245 0.000266 -0.000005 0.000002 9 C 0.389709 -0.040904 0.003063 0.000590 10 C -0.046121 0.405896 -0.046113 -0.051677 11 C 0.003065 -0.040907 0.389726 0.397125 12 H -0.023628 0.002195 -0.000016 0.001812 13 H 0.470972 -0.002141 -0.000058 -0.000016 14 H -0.002141 0.464223 -0.002139 0.002196 15 H -0.000058 -0.002139 0.470905 -0.023610 16 H -0.000016 0.002196 -0.023610 0.469679 Mulliken atomic charges: 1 1 C -0.414399 2 C -0.248226 3 C -0.414361 4 H 0.218639 5 H 0.214482 6 H 0.210769 7 H 0.214475 8 H 0.218632 9 C -0.414390 10 C -0.248185 11 C -0.414425 12 H 0.218616 13 H 0.214464 14 H 0.210772 15 H 0.214485 16 H 0.218652 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.018722 2 C -0.037457 3 C 0.018746 9 C 0.018690 10 C -0.037412 11 C 0.018712 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 594.6171 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.0003 Y= -0.0001 Z= -0.0001 Tot= 0.0003 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9772 YY= -35.6207 ZZ= -36.6085 XY= -0.0056 XZ= 1.9057 YZ= 0.0016 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2417 YY= 3.1147 ZZ= 2.1270 XY= -0.0056 XZ= 1.9057 YZ= 0.0016 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0014 YYY= -0.0028 ZZZ= 0.0001 XYY= -0.0007 XXY= 0.0040 XXZ= 0.0005 XZZ= -0.0005 YZZ= 0.0002 YYZ= 0.0003 XYZ= -0.0016 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8638 YYYY= -307.7498 ZZZZ= -87.0875 XXXY= -0.0394 XXXZ= 13.5654 YYYX= -0.0079 YYYZ= 0.0091 ZZZX= 2.5956 ZZZY= 0.0045 XXYY= -116.4064 XXZZ= -78.7445 YYZZ= -68.7563 XXYZ= 0.0058 YYXZ= 4.1309 ZZXY= -0.0058 N-N= 2.277283078888D+02 E-N=-9.937300262624D+02 KE= 2.311166542258D+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 -0.010987507 -0.000072033 0.002556063 2 6 0.000044136 0.000053420 0.000054406 3 6 -0.011020373 0.000009530 0.002628895 4 1 0.000002654 0.000012358 0.000003745 5 1 0.000015488 -0.000009132 0.000002388 6 1 0.000000406 0.000001429 -0.000003775 7 1 0.000001118 -0.000004209 -0.000002291 8 1 0.000001707 0.000009984 -0.000025490 9 6 0.011028275 0.000022492 -0.002620309 10 6 -0.000077112 0.000038724 -0.000043828 11 6 0.010990674 -0.000021196 -0.002564778 12 1 0.000021412 -0.000018203 -0.000003451 13 1 -0.000001272 -0.000002251 -0.000000189 14 1 0.000004527 -0.000005030 0.000008491 15 1 -0.000000963 -0.000007343 -0.000001982 16 1 -0.000023171 -0.000008538 0.000012105 ------------------------------------------------------------------- Cartesian Forces: Max 0.011028275 RMS 0.003264413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003372739 RMS 0.001074989 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 1.070773 -1.207441 -0.253520 2 6 0 1.440172 0.000867 0.304874 3 6 0 1.069524 1.208678 -0.253699 4 1 0 0.895980 -1.274829 -1.310110 5 1 0 1.359233 -2.128429 0.218659 6 1 0 1.803443 0.001136 1.317695 7 1 0 1.356832 2.130023 0.218034 8 1 0 0.894251 1.275540 -1.310058 9 6 0 -1.071191 1.207489 0.253695 10 6 0 -1.440056 -0.000864 -0.304891 11 6 0 -1.069171 -1.208701 0.253549 12 1 0 -0.896510 1.274965 1.310149 13 1 0 -1.359571 2.128341 -0.218355 14 1 0 -1.803288 -0.001043 -1.317736 15 1 0 -1.356715 -2.130090 -0.218407 16 1 0 -0.893959 -1.275575 1.310084 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381401 0.000000 3 C 2.416119 1.381372 0.000000 4 H 1.073069 2.128784 2.704427 0.000000 5 H 1.074421 2.132577 3.382799 1.811179 0.000000 6 H 2.113333 1.075998 2.113309 3.058911 2.437262 7 H 3.382729 2.132555 1.074223 3.760402 4.258452 8 H 2.704187 2.128574 1.072886 2.550370 3.760344 9 C 3.267593 2.786664 2.200025 3.532301 4.127534 10 C 2.786167 2.944066 2.786324 2.844383 3.554807 11 C 2.199200 2.786124 3.267267 2.512214 2.596971 12 H 3.532365 2.844993 2.513027 4.071883 4.226443 13 H 4.127378 3.555063 2.597601 4.226228 5.069809 14 H 3.293658 3.626692 3.293728 2.984733 4.109479 15 H 2.597155 3.554909 4.127378 2.645358 2.750891 16 H 2.511906 2.843927 3.531599 3.173216 2.644890 6 7 8 9 10 6 H 0.000000 7 H 2.437391 0.000000 8 H 3.058729 1.810853 0.000000 9 C 3.294071 2.597621 2.512551 0.000000 10 C 3.626717 3.554815 2.844039 1.381376 0.000000 11 C 3.293634 4.127206 3.531479 2.416191 1.381405 12 H 2.985372 2.646013 3.173690 1.072922 2.128741 13 H 4.109636 2.751233 2.645524 1.074226 2.132483 14 H 4.466991 4.109305 2.984365 2.113270 1.076008 15 H 4.109542 5.069752 4.225739 3.382875 2.132611 16 H 2.984297 4.225722 4.070753 2.704252 2.128674 11 12 13 14 15 11 C 0.000000 12 H 2.704591 0.000000 13 H 3.382732 1.810801 0.000000 14 H 2.113363 3.058795 2.437171 0.000000 15 H 1.074422 3.760675 4.258432 2.437375 0.000000 16 H 1.073051 2.550542 3.760261 3.058881 1.811250 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 -1.070775 1.207444 -0.253520 2 6 0 -1.440172 -0.000865 0.304874 3 6 0 -1.069522 -1.208675 -0.253699 4 1 0 -0.895981 1.274832 -1.310110 5 1 0 -1.359236 2.128431 0.218659 6 1 0 -1.803443 -0.001134 1.317695 7 1 0 -1.356829 -2.130020 0.218034 8 1 0 -0.894249 -1.275537 -1.310058 9 6 0 1.071192 -1.207483 0.253695 10 6 0 1.440056 0.000871 -0.304891 11 6 0 1.069169 1.208707 0.253549 12 1 0 0.896512 -1.274960 1.310149 13 1 0 1.359574 -2.128335 -0.218355 14 1 0 1.803288 0.001050 -1.317736 15 1 0 1.356712 2.130097 -0.218407 16 1 0 0.893958 1.275581 1.310084 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611456 3.6649033 2.3303607 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 227.7236022285 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) = -231.615201742 A.U. after 12 cycles Convg = 0.6649D-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 -0.011012827 -0.000082948 0.002558957 2 6 0.000001066 0.000119913 -0.000038989 3 6 -0.010891060 -0.000155631 0.002644529 4 1 0.000028600 0.000005665 0.000118330 5 1 -0.000031645 0.000096624 -0.000068987 6 1 -0.000003351 -0.000000863 -0.000005583 7 1 0.000000583 0.000015187 0.000019686 8 1 -0.000011309 0.000003401 -0.000013248 9 6 0.010899166 -0.000142780 -0.002635941 10 6 -0.000034138 0.000105304 0.000049570 11 6 0.011015985 -0.000032148 -0.002567740 12 1 0.000034449 -0.000024770 -0.000015693 13 1 -0.000000764 0.000017140 -0.000022157 14 1 0.000008308 -0.000007318 0.000010292 15 1 0.000046070 0.000098503 0.000069392 16 1 -0.000049134 -0.000015278 -0.000102416 ------------------------------------------------------------------- Cartesian Forces: Max 0.011015985 RMS 0.003250870 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003322302 RMS 0.001060236 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018713 RMS(Int)= 0.00051374 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00051374 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.071171 -1.207417 -0.253615 2 6 0 1.440172 0.000779 0.304874 3 6 0 1.069126 1.208701 -0.253604 4 1 0 0.896013 -1.274840 -1.309994 5 1 0 1.359273 -2.128349 0.218396 6 1 0 1.803443 0.001041 1.317695 7 1 0 1.356791 2.130102 0.218297 8 1 0 0.894217 1.275529 -1.310174 9 6 0 -1.070793 1.207513 0.253599 10 6 0 -1.440056 -0.000952 -0.304891 11 6 0 -1.069569 -1.208678 0.253644 12 1 0 -0.896476 1.274954 1.310265 13 1 0 -1.359530 2.128420 -0.218617 14 1 0 -1.803288 -0.001138 -1.317736 15 1 0 -1.356756 -2.130011 -0.218145 16 1 0 -0.893993 -1.275586 1.309968 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381235 0.000000 3 C 2.416119 1.381538 0.000000 4 H 1.072922 2.128641 2.704423 0.000000 5 H 1.074204 2.132419 3.382732 1.810819 0.000000 6 H 2.113198 1.075998 2.113443 3.058766 2.437221 7 H 3.382797 2.132712 1.074440 3.760534 4.258452 8 H 2.704191 2.128716 1.073033 2.550370 3.760212 9 C 3.267593 2.786356 2.199207 3.532029 4.127280 10 C 2.786476 2.944067 2.786016 2.844335 3.554700 11 C 2.200018 2.786433 3.267267 2.512539 2.597366 12 H 3.532637 2.845041 2.512701 4.071883 4.226471 13 H 4.127632 3.555169 2.597206 4.226200 5.069809 14 H 3.293930 3.626692 3.293455 2.984728 4.109322 15 H 2.597550 3.554803 4.127125 2.645453 2.750889 16 H 2.512232 2.843879 3.531327 3.173062 2.644985 6 7 8 9 10 6 H 0.000000 7 H 2.437432 0.000000 8 H 3.058873 1.811213 0.000000 9 C 3.293799 2.597226 2.512226 0.000000 10 C 3.626717 3.554922 2.844087 1.381541 0.000000 11 C 3.293906 4.127459 3.531751 2.416191 1.381240 12 H 2.985377 2.645919 3.173844 1.073069 2.128884 13 H 4.109793 2.751236 2.645430 1.074443 2.132640 14 H 4.466991 4.109462 2.984371 2.113405 1.076008 15 H 4.109385 5.069752 4.225768 3.382807 2.132453 16 H 2.984292 4.225693 4.070753 2.704248 2.128532 11 12 13 14 15 11 C 0.000000 12 H 2.704595 0.000000 13 H 3.382800 1.811161 0.000000 14 H 2.113228 3.058939 2.437212 0.000000 15 H 1.074205 3.760543 4.258432 2.437333 0.000000 16 H 1.072904 2.550541 3.760393 3.058736 1.810889 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 1.071173 -1.207411 -0.253615 2 6 0 1.440172 0.000786 0.304874 3 6 0 1.069124 1.208707 -0.253604 4 1 0 0.896015 -1.274835 -1.309994 5 1 0 1.359276 -2.128343 0.218396 6 1 0 1.803443 0.001048 1.317695 7 1 0 1.356788 2.130108 0.218297 8 1 0 0.894216 1.275535 -1.310174 9 6 0 -1.070795 1.207516 0.253599 10 6 0 -1.440056 -0.000950 -0.304891 11 6 0 -1.069567 -1.208675 0.253644 12 1 0 -0.896478 1.274957 1.310265 13 1 0 -1.359533 2.128423 -0.218617 14 1 0 -1.803288 -0.001136 -1.317736 15 1 0 -1.356753 -2.130009 -0.218145 16 1 0 -0.893991 -1.275583 1.309968 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5611458 3.6649033 2.3303607 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 227.7236035073 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) = -231.615201802 A.U. after 13 cycles Convg = 0.5041D-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 -0.010858286 0.000093329 0.002571748 2 6 0.000001132 -0.000013415 -0.000038923 3 6 -0.011045796 0.000020630 0.002631739 4 1 -0.000010392 0.000018930 0.000015980 5 1 0.000014969 -0.000028523 0.000024357 6 1 -0.000003370 0.000003712 -0.000005578 7 1 -0.000045921 -0.000110029 -0.000073665 8 1 0.000027654 0.000016751 0.000089101 9 6 0.011053728 0.000033648 -0.002623016 10 6 -0.000034099 -0.000028100 0.000049467 11 6 0.010861284 0.000144014 -0.002580455 12 1 -0.000004494 -0.000011511 -0.000118145 13 1 0.000045890 -0.000107995 0.000071190 14 1 0.000008273 -0.000002744 0.000010295 15 1 -0.000000425 -0.000026746 -0.000023964 16 1 -0.000010147 -0.000001950 -0.000000133 ------------------------------------------------------------------- Cartesian Forces: Max 0.011053728 RMS 0.003250788 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003334355 RMS 0.001060134 Search for a saddle point. Step number 1 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- first step. Eigenvalues --- -0.04174 -0.00019 0.01621 0.01711 0.01739 Eigenvalues --- 0.01858 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02402 0.02424 0.02566 0.02609 Eigenvalues --- 0.02855 0.10580 0.12559 0.13774 0.14440 Eigenvalues --- 0.15079 0.15215 0.15258 0.15347 0.15672 Eigenvalues --- 0.15749 0.15997 0.18772 0.32779 0.33019 Eigenvalues --- 0.33539 0.33759 0.33818 0.34935 0.35820 Eigenvalues --- 0.36471 0.36482 0.36643 0.43588 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: R5 R16 R19 R23 R6 1 0.37489 -0.37456 -0.21755 -0.21750 0.21704 R22 D13 D3 D5 D11 1 0.21700 0.16482 0.16476 0.16405 0.16399 RFO step: Lambda0=4.824621605D-10 Lambda=-7.51517265D-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)= 0.01562361 RMS(Int)= 0.00039239 Iteration 2 RMS(Cart)= 0.00030333 RMS(Int)= 0.00027219 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027219 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61005 0.00125 0.00000 0.00028 0.00019 2.61024 R2 2.02751 0.00071 0.00000 -0.00027 -0.00026 2.02725 R3 2.03002 0.00064 0.00000 0.00078 0.00079 2.03081 R4 5.26575 -0.00163 0.00000 -0.04265 -0.04273 5.22302 R5 4.15740 -0.00336 0.00000 -0.10038 -0.10047 4.05693 R6 4.90854 -0.00116 0.00000 -0.06855 -0.06856 4.83998 R7 4.74741 -0.00129 0.00000 -0.06348 -0.06363 4.68378 R8 2.61031 0.00121 0.00000 -0.00025 -0.00034 2.60997 R9 2.03334 0.00000 0.00000 -0.00107 -0.00107 2.03227 R10 5.26611 -0.00164 0.00000 -0.04262 -0.04270 5.22341 R11 5.26567 -0.00163 0.00000 -0.04266 -0.04274 5.22293 R12 5.37637 -0.00034 0.00000 -0.01836 -0.01806 5.35831 R13 5.37427 -0.00032 0.00000 -0.01799 -0.01769 5.35658 R14 2.03005 0.00063 0.00000 0.00084 0.00084 2.03090 R15 2.02744 0.00074 0.00000 -0.00018 -0.00018 2.02727 R16 4.15741 -0.00337 0.00000 -0.10049 -0.10057 4.05684 R17 5.26546 -0.00163 0.00000 -0.04250 -0.04258 5.22288 R18 4.74891 -0.00132 0.00000 -0.06468 -0.06484 4.68408 R19 4.90864 -0.00117 0.00000 -0.06866 -0.06868 4.83996 R20 5.37513 -0.00033 0.00000 -0.01811 -0.01781 5.35732 R21 4.74799 -0.00130 0.00000 -0.06358 -0.06374 4.68425 R22 4.90819 -0.00115 0.00000 -0.06846 -0.06847 4.83973 R23 4.90867 -0.00116 0.00000 -0.06864 -0.06865 4.84002 R24 4.74802 -0.00132 0.00000 -0.06455 -0.06470 4.68331 R25 5.37457 -0.00032 0.00000 -0.01809 -0.01779 5.35678 R26 2.61031 0.00119 0.00000 -0.00026 -0.00035 2.60996 R27 2.02751 0.00073 0.00000 -0.00019 -0.00018 2.02732 R28 2.03006 0.00064 0.00000 0.00084 0.00085 2.03091 R29 2.61006 0.00124 0.00000 0.00028 0.00018 2.61024 R30 2.03336 -0.00001 0.00000 -0.00107 -0.00107 2.03229 R31 2.03002 0.00065 0.00000 0.00079 0.00079 2.03081 R32 2.02747 0.00071 0.00000 -0.00026 -0.00026 2.02721 A1 2.09055 -0.00037 0.00000 -0.00806 -0.00866 2.08188 A2 2.09506 -0.00054 0.00000 -0.01168 -0.01210 2.08296 A3 2.00708 0.00004 0.00000 -0.00306 -0.00353 2.00355 A4 2.12893 -0.00008 0.00000 -0.01656 -0.01710 2.11183 A5 2.06122 -0.00001 0.00000 0.00283 0.00261 2.06383 A6 2.06120 -0.00001 0.00000 0.00288 0.00267 2.06387 A7 2.09505 -0.00054 0.00000 -0.01166 -0.01207 2.08298 A8 2.09028 -0.00036 0.00000 -0.00797 -0.00856 2.08172 A9 2.00717 0.00003 0.00000 -0.00306 -0.00352 2.00365 A10 2.09051 -0.00038 0.00000 -0.00800 -0.00860 2.08191 A11 2.09492 -0.00054 0.00000 -0.01163 -0.01205 2.08288 A12 2.00702 0.00004 0.00000 -0.00304 -0.00350 2.00352 A13 2.12903 -0.00008 0.00000 -0.01658 -0.01711 2.11192 A14 2.06112 0.00000 0.00000 0.00290 0.00268 2.06380 A15 2.06125 -0.00001 0.00000 0.00282 0.00260 2.06386 A16 2.09510 -0.00054 0.00000 -0.01169 -0.01210 2.08300 A17 2.09039 -0.00035 0.00000 -0.00804 -0.00864 2.08175 A18 2.00723 0.00003 0.00000 -0.00308 -0.00355 2.00368 D1 0.48883 0.00147 0.00000 0.06624 0.06592 0.55475 D2 -2.92638 0.00104 0.00000 0.02115 0.02100 -2.90538 D3 -3.11895 -0.00061 0.00000 0.01019 0.01019 -3.10875 D4 -0.25097 -0.00104 0.00000 -0.03490 -0.03472 -0.28569 D5 3.11949 0.00061 0.00000 -0.01049 -0.01049 3.10900 D6 -0.48872 -0.00148 0.00000 -0.06617 -0.06585 -0.55457 D7 0.25151 0.00104 0.00000 0.03461 0.03443 0.28594 D8 2.92648 -0.00105 0.00000 -0.02107 -0.02092 2.90556 D9 -0.48910 -0.00148 0.00000 -0.06615 -0.06583 -0.55493 D10 2.92590 -0.00104 0.00000 -0.02098 -0.02083 2.90507 D11 3.11928 0.00061 0.00000 -0.01050 -0.01050 3.10878 D12 0.25110 0.00105 0.00000 0.03466 0.03449 0.28559 D13 -3.11949 -0.00061 0.00000 0.01031 0.01031 -3.10919 D14 0.48817 0.00148 0.00000 0.06636 0.06604 0.55421 D15 -0.25133 -0.00104 0.00000 -0.03485 -0.03467 -0.28601 D16 -2.92685 0.00104 0.00000 0.02120 0.02106 -2.90579 Item Value Threshold Converged? Maximum Force 0.003373 0.000450 NO RMS Force 0.001075 0.000300 NO Maximum Displacement 0.048300 0.001800 NO RMS Displacement 0.015718 0.001200 NO Predicted change in Energy=-2.256713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.045607 -1.201535 -0.246104 2 6 0 1.443274 0.000852 0.305310 3 6 0 1.044069 1.202736 -0.245728 4 1 0 0.888192 -1.266527 -1.305272 5 1 0 1.346722 -2.120813 0.222024 6 1 0 1.808374 0.000937 1.316871 7 1 0 1.344164 2.122342 0.222521 8 1 0 0.886455 1.267592 -1.304885 9 6 0 -1.045713 1.201557 0.245711 10 6 0 -1.443191 -0.000900 -0.305320 11 6 0 -1.044033 -1.202770 0.246145 12 1 0 -0.888619 1.266971 1.304943 13 1 0 -1.346875 2.120668 -0.222836 14 1 0 -1.808243 -0.001279 -1.316907 15 1 0 -1.344178 -2.122469 -0.221785 16 1 0 -0.886259 -1.267296 1.305272 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381279 0.000000 3 C 2.404272 1.381135 0.000000 4 H 1.072772 2.123286 2.691504 0.000000 5 H 1.074657 2.125494 3.369922 1.809058 0.000000 6 H 2.114390 1.075432 2.114285 3.054314 2.431797 7 H 3.370001 2.125417 1.074704 3.745196 4.243156 8 H 2.691270 2.123065 1.072783 2.534119 3.744942 9 C 3.223408 2.764109 2.146789 3.498139 4.094198 10 C 2.763901 2.950348 2.763830 2.834972 3.543408 11 C 2.146836 2.763856 3.223130 2.478800 2.561072 12 H 3.498642 2.835497 2.478707 4.048319 4.200779 13 H 4.094087 3.543654 2.561198 4.200034 5.044158 14 H 3.275926 3.633724 3.276089 2.978548 4.100553 15 H 2.561208 3.543474 4.094055 2.624892 2.727253 16 H 2.478548 2.834580 3.497546 3.156520 2.624523 6 7 8 9 10 6 H 0.000000 7 H 2.431760 0.000000 8 H 3.054170 1.809162 0.000000 9 C 3.276383 2.561230 2.478302 0.000000 10 C 3.633756 3.543462 2.834687 1.381133 0.000000 11 C 3.275910 4.093949 3.497880 2.404328 1.381280 12 H 2.979388 2.624618 3.156278 1.072814 2.123204 13 H 4.101165 2.727643 2.624182 1.074709 2.125354 14 H 4.474003 4.100887 2.978518 2.114247 1.075440 15 H 4.100597 5.044107 4.200159 3.369983 2.125521 16 H 2.978187 4.199618 4.047356 2.691344 2.123191 11 12 13 14 15 11 C 0.000000 12 H 2.691622 0.000000 13 H 3.370000 1.809118 0.000000 14 H 2.114410 3.054220 2.431565 0.000000 15 H 1.074658 3.745228 4.243138 2.431891 0.000000 16 H 1.072756 2.534268 3.745075 3.054288 1.809119 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 1.043516 -1.201584 -0.254590 2 6 0 1.445710 0.000782 0.293577 3 6 0 1.042105 1.202688 -0.254200 4 1 0 0.877500 -1.266566 -1.312445 5 1 0 1.348375 -2.120878 0.211076 6 1 0 1.819014 0.000847 1.302139 7 1 0 1.346041 2.122277 0.211597 8 1 0 0.875897 1.267552 -1.312042 9 6 0 -1.043617 1.201616 0.254197 10 6 0 -1.445620 -0.000820 -0.293589 11 6 0 -1.042057 -1.202712 0.254615 12 1 0 -0.877921 1.267020 1.312118 13 1 0 -1.348526 2.120743 -0.211889 14 1 0 -1.818875 -0.001179 -1.302177 15 1 0 -1.346041 -2.122394 -0.210862 16 1 0 -0.875690 -1.267247 1.312425 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6075474 3.7391820 2.3677407 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 228.9441891016 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) = -231.616933203 A.U. after 11 cycles Convg = 0.9470D-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 -0.006765823 -0.003158576 0.001253324 2 6 -0.004421757 -0.000084687 0.001980758 3 6 -0.006733252 0.003252805 0.001168638 4 1 -0.000766008 -0.000454971 -0.000274953 5 1 -0.000742393 -0.000751885 -0.000404453 6 1 0.000450274 -0.000003693 0.000231108 7 1 -0.000770531 0.000724634 -0.000421834 8 1 -0.000750697 0.000477255 -0.000268651 9 6 0.006735261 0.003265624 -0.001160888 10 6 0.004395840 -0.000093651 -0.001975647 11 6 0.006771981 -0.003121673 -0.001259414 12 1 0.000771222 0.000454210 0.000244066 13 1 0.000769033 0.000725648 0.000421016 14 1 -0.000446940 -0.000009880 -0.000227283 15 1 0.000754685 -0.000749038 0.000405494 16 1 0.000749106 -0.000472122 0.000288719 ------------------------------------------------------------------- Cartesian Forces: Max 0.006771981 RMS 0.002436814 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004815528 RMS 0.001660918 Search for a saddle point. Step number 2 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.04140 0.00234 0.01617 0.01717 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02188 0.02367 Eigenvalues --- 0.02432 0.02483 0.02658 0.02709 0.02729 Eigenvalues --- 0.03051 0.10189 0.12842 0.13693 0.14335 Eigenvalues --- 0.14866 0.15014 0.15322 0.15328 0.15565 Eigenvalues --- 0.15676 0.15944 0.18874 0.32627 0.32873 Eigenvalues --- 0.33410 0.33599 0.33779 0.34848 0.35777 Eigenvalues --- 0.36468 0.36482 0.36633 0.43842 0.43973 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: R5 R16 R6 R19 R22 1 0.37640 -0.37546 0.21812 -0.21809 0.21808 R23 D13 D3 D5 D11 1 -0.21804 0.16232 0.16226 0.16167 0.16162 RFO step: Lambda0=5.698074453D-09 Lambda=-5.28173944D-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)= 0.02230729 RMS(Int)= 0.00013836 Iteration 2 RMS(Cart)= 0.00007643 RMS(Int)= 0.00002800 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002800 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61024 0.00471 0.00000 0.01046 0.01043 2.62067 R2 2.02725 0.00083 0.00000 0.00059 0.00058 2.02783 R3 2.03081 0.00109 0.00000 0.00202 0.00203 2.03283 R4 5.22302 -0.00200 0.00000 -0.07596 -0.07593 5.14709 R5 4.05693 -0.00314 0.00000 -0.09142 -0.09150 3.96543 R6 4.83998 -0.00148 0.00000 -0.08915 -0.08916 4.75082 R7 4.68378 -0.00105 0.00000 -0.04768 -0.04768 4.63610 R8 2.60997 0.00482 0.00000 0.01045 0.01041 2.62038 R9 2.03227 0.00037 0.00000 0.00023 0.00023 2.03250 R10 5.22341 -0.00199 0.00000 -0.07653 -0.07650 5.14691 R11 5.22293 -0.00201 0.00000 -0.07592 -0.07590 5.14704 R12 5.35831 0.00046 0.00000 -0.03854 -0.03850 5.31981 R13 5.35658 0.00048 0.00000 -0.03740 -0.03737 5.31921 R14 2.03090 0.00106 0.00000 0.00200 0.00201 2.03291 R15 2.02727 0.00080 0.00000 0.00054 0.00053 2.02780 R16 4.05684 -0.00313 0.00000 -0.09178 -0.09187 3.96498 R17 5.22288 -0.00198 0.00000 -0.07631 -0.07628 5.14660 R18 4.68408 -0.00103 0.00000 -0.04802 -0.04802 4.63606 R19 4.83996 -0.00149 0.00000 -0.09002 -0.09003 4.74993 R20 5.35732 0.00047 0.00000 -0.03764 -0.03760 5.31972 R21 4.68425 -0.00106 0.00000 -0.04783 -0.04783 4.63642 R22 4.83973 -0.00147 0.00000 -0.08905 -0.08907 4.75066 R23 4.84002 -0.00149 0.00000 -0.08999 -0.09000 4.75002 R24 4.68331 -0.00103 0.00000 -0.04778 -0.04778 4.63553 R25 5.35678 0.00048 0.00000 -0.03802 -0.03798 5.31880 R26 2.60996 0.00481 0.00000 0.01044 0.01041 2.62037 R27 2.02732 0.00079 0.00000 0.00052 0.00052 2.02784 R28 2.03091 0.00106 0.00000 0.00200 0.00201 2.03291 R29 2.61024 0.00471 0.00000 0.01046 0.01042 2.62066 R30 2.03229 0.00037 0.00000 0.00023 0.00023 2.03251 R31 2.03081 0.00109 0.00000 0.00202 0.00202 2.03283 R32 2.02721 0.00083 0.00000 0.00060 0.00059 2.02781 A1 2.08188 -0.00006 0.00000 -0.00009 -0.00013 2.08175 A2 2.08296 0.00071 0.00000 -0.00008 -0.00011 2.08285 A3 2.00355 -0.00069 0.00000 -0.00667 -0.00669 1.99686 A4 2.11183 0.00277 0.00000 0.00304 0.00302 2.11485 A5 2.06383 -0.00117 0.00000 -0.00308 -0.00309 2.06074 A6 2.06387 -0.00117 0.00000 -0.00296 -0.00297 2.06090 A7 2.08298 0.00071 0.00000 -0.00005 -0.00007 2.08291 A8 2.08172 -0.00002 0.00000 0.00009 0.00006 2.08178 A9 2.00365 -0.00071 0.00000 -0.00675 -0.00677 1.99688 A10 2.08191 -0.00004 0.00000 0.00004 0.00001 2.08191 A11 2.08288 0.00072 0.00000 -0.00002 -0.00004 2.08283 A12 2.00352 -0.00070 0.00000 -0.00672 -0.00674 1.99678 A13 2.11192 0.00276 0.00000 0.00301 0.00299 2.11491 A14 2.06380 -0.00116 0.00000 -0.00294 -0.00295 2.06085 A15 2.06386 -0.00117 0.00000 -0.00309 -0.00310 2.06076 A16 2.08300 0.00071 0.00000 -0.00009 -0.00011 2.08289 A17 2.08175 -0.00004 0.00000 -0.00005 -0.00009 2.08166 A18 2.00368 -0.00070 0.00000 -0.00670 -0.00673 1.99695 D1 0.55475 -0.00092 0.00000 0.02071 0.02066 0.57541 D2 -2.90538 0.00038 0.00000 0.00950 0.00949 -2.89589 D3 -3.10875 -0.00119 0.00000 0.00438 0.00435 -3.10440 D4 -0.28569 0.00011 0.00000 -0.00683 -0.00682 -0.29251 D5 3.10900 0.00118 0.00000 -0.00460 -0.00457 3.10442 D6 -0.55457 0.00094 0.00000 -0.02066 -0.02061 -0.57519 D7 0.28594 -0.00011 0.00000 0.00663 0.00662 0.29256 D8 2.90556 -0.00036 0.00000 -0.00943 -0.00942 2.89614 D9 -0.55493 0.00094 0.00000 -0.02059 -0.02054 -0.57547 D10 2.90507 -0.00035 0.00000 -0.00929 -0.00928 2.89579 D11 3.10878 0.00119 0.00000 -0.00456 -0.00453 3.10424 D12 0.28559 -0.00010 0.00000 0.00674 0.00673 0.29232 D13 -3.10919 -0.00118 0.00000 0.00455 0.00453 -3.10466 D14 0.55421 -0.00091 0.00000 0.02090 0.02085 0.57506 D15 -0.28601 0.00011 0.00000 -0.00673 -0.00671 -0.29272 D16 -2.90579 0.00038 0.00000 0.00963 0.00961 -2.89618 Item Value Threshold Converged? Maximum Force 0.004816 0.000450 NO RMS Force 0.001661 0.000300 NO Maximum Displacement 0.052871 0.001800 NO RMS Displacement 0.022342 0.001200 NO Predicted change in Energy=-1.866855D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 1.020339 -1.207395 -0.247586 2 6 0 1.420974 0.000927 0.302556 3 6 0 1.018663 1.208531 -0.247551 4 1 0 0.876658 -1.278944 -1.308593 5 1 0 1.321446 -2.126538 0.223270 6 1 0 1.780396 0.001106 1.316278 7 1 0 1.318455 2.128177 0.223246 8 1 0 0.874678 1.279820 -1.308519 9 6 0 -1.020274 1.207335 0.247498 10 6 0 -1.420940 -0.000835 -0.302555 11 6 0 -1.018797 -1.208624 0.247654 12 1 0 -0.876687 1.279101 1.308511 13 1 0 -1.321144 2.126508 -0.223546 14 1 0 -1.780325 -0.001139 -1.316297 15 1 0 -1.318859 -2.128189 -0.223043 16 1 0 -0.874835 -1.279774 1.308638 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386797 0.000000 3 C 2.415927 1.386643 0.000000 4 H 1.073080 2.128415 2.708045 0.000000 5 H 1.075729 2.131266 3.381720 1.806338 0.000000 6 H 2.117506 1.075554 2.117469 3.056995 2.435604 7 H 3.381804 2.131196 1.075767 3.761674 4.254716 8 H 2.707958 2.128279 1.073064 2.558765 3.761549 9 C 3.200021 2.723627 2.098175 3.493044 4.074181 10 C 2.723721 2.905622 2.723464 2.815073 3.509385 11 C 2.098414 2.723694 3.199860 2.453487 2.513940 12 H 3.493252 2.815123 2.453296 4.057961 4.196178 13 H 4.074069 3.509144 2.513555 4.195804 5.027060 14 H 3.231241 3.587339 3.231076 2.948288 4.063074 15 H 2.514024 3.509426 4.074102 2.592284 2.677762 16 H 2.453316 2.814806 3.492666 3.149227 2.592042 6 7 8 9 10 6 H 0.000000 7 H 2.435681 0.000000 8 H 3.056959 1.806365 0.000000 9 C 3.231259 2.513602 2.453016 0.000000 10 C 3.587364 3.509053 2.814588 1.386639 0.000000 11 C 3.231236 4.074014 3.492746 2.415960 1.386796 12 H 2.948460 2.591791 3.148988 1.073087 2.128376 13 H 4.062997 2.677146 2.591464 1.075772 2.131148 14 H 4.428226 4.062834 2.947873 2.117438 1.075560 15 H 4.063100 5.027052 4.195759 3.381757 2.131286 16 H 2.948043 4.195560 4.057318 2.707929 2.128347 11 12 13 14 15 11 C 0.000000 12 H 2.708207 0.000000 13 H 3.381797 1.806334 0.000000 14 H 2.117519 3.056991 2.435536 0.000000 15 H 1.075729 3.761754 4.254698 2.435672 0.000000 16 H 1.073068 2.558875 3.761587 3.056976 1.806381 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 -1.018391 1.207488 -0.255056 2 6 0 -1.423156 -0.000783 0.292164 3 6 0 -1.016958 -1.208438 -0.254968 4 1 0 -0.866954 1.279004 -1.314987 5 1 0 -1.322837 2.126670 0.213571 6 1 0 -1.789975 -0.000908 1.303233 7 1 0 -1.320276 -2.128046 0.213642 8 1 0 -0.865232 -1.279761 -1.314854 9 6 0 1.018307 -1.207439 0.254967 10 6 0 1.423104 0.000681 -0.292166 11 6 0 1.017073 1.208520 0.255070 12 1 0 0.866964 -1.279171 1.314903 13 1 0 1.322518 -2.126651 -0.213851 14 1 0 1.789886 0.000931 -1.303254 15 1 0 1.320659 2.128047 -0.213437 16 1 0 0.865370 1.279704 1.314973 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5687270 3.8699502 2.4095242 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 229.8899844912 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) = -231.618421715 A.U. after 12 cycles Convg = 0.5430D-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 -0.004393246 0.000872720 0.003264198 2 6 -0.001465473 -0.000112521 -0.000713630 3 6 -0.004383857 -0.000746336 0.003235006 4 1 -0.000848416 -0.000036569 -0.000324664 5 1 -0.000032500 0.000219474 -0.000360663 6 1 0.000339838 0.000007408 0.000172661 7 1 -0.000032849 -0.000243698 -0.000376666 8 1 -0.000832200 0.000040097 -0.000337008 9 6 0.004387101 -0.000731020 -0.003227914 10 6 0.001449600 -0.000120773 0.000713607 11 6 0.004395180 0.000897060 -0.003266803 12 1 0.000848122 0.000024034 0.000319549 13 1 0.000031624 -0.000244184 0.000377085 14 1 -0.000337886 0.000002692 -0.000170076 15 1 0.000038951 0.000220134 0.000361490 16 1 0.000836011 -0.000048517 0.000333830 ------------------------------------------------------------------- Cartesian Forces: Max 0.004395180 RMS 0.001655608 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001415029 RMS 0.000613932 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 --- -0.04134 0.00238 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 0.02879 Eigenvalues --- 0.03035 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 0.32555 0.32727 Eigenvalues --- 0.33131 0.33321 0.33716 0.34789 0.35741 Eigenvalues --- 0.36462 0.36482 0.36596 0.43902 0.44215 Eigenvalues --- 0.45363 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: R5 R16 R19 R23 R6 1 0.37632 -0.37622 -0.21894 -0.21889 0.21825 R22 D13 D3 D5 D11 1 0.21821 0.16174 0.16169 0.16100 0.16095 RFO step: Lambda0=4.616484781D-09 Lambda=-2.86763034D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.413 Iteration 1 RMS(Cart)= 0.01831332 RMS(Int)= 0.00020716 Iteration 2 RMS(Cart)= 0.00017131 RMS(Int)= 0.00009832 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009832 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62067 -0.00050 0.00000 -0.00006 -0.00008 2.62058 R2 2.02783 0.00125 0.00000 0.00305 0.00305 2.03088 R3 2.03283 -0.00020 0.00000 -0.00063 -0.00062 2.03221 R4 5.14709 -0.00062 0.00000 -0.04045 -0.04051 5.10658 R5 3.96543 -0.00142 0.00000 -0.09346 -0.09344 3.87199 R6 4.75082 -0.00027 0.00000 -0.05968 -0.05968 4.69113 R7 4.63610 -0.00122 0.00000 -0.09184 -0.09192 4.54417 R8 2.62038 -0.00040 0.00000 -0.00012 -0.00015 2.62022 R9 2.03250 0.00028 0.00000 0.00037 0.00037 2.03288 R10 5.14691 -0.00060 0.00000 -0.04050 -0.04055 5.10636 R11 5.14704 -0.00063 0.00000 -0.04043 -0.04049 5.10654 R12 5.31981 -0.00060 0.00000 -0.04652 -0.04639 5.27342 R13 5.31921 -0.00060 0.00000 -0.04571 -0.04558 5.27363 R14 2.03291 -0.00023 0.00000 -0.00067 -0.00067 2.03224 R15 2.02780 0.00124 0.00000 0.00305 0.00306 2.03086 R16 3.96498 -0.00141 0.00000 -0.09327 -0.09324 3.87173 R17 5.14660 -0.00060 0.00000 -0.04038 -0.04043 5.10617 R18 4.63606 -0.00120 0.00000 -0.09218 -0.09226 4.54380 R19 4.74993 -0.00027 0.00000 -0.05942 -0.05943 4.69050 R20 5.31972 -0.00061 0.00000 -0.04594 -0.04581 5.27391 R21 4.63642 -0.00122 0.00000 -0.09201 -0.09209 4.54433 R22 4.75066 -0.00027 0.00000 -0.05961 -0.05962 4.69104 R23 4.75002 -0.00027 0.00000 -0.05951 -0.05952 4.69050 R24 4.63553 -0.00120 0.00000 -0.09188 -0.09197 4.54356 R25 5.31880 -0.00059 0.00000 -0.04603 -0.04590 5.27290 R26 2.62037 -0.00040 0.00000 -0.00012 -0.00014 2.62022 R27 2.02784 0.00123 0.00000 0.00304 0.00304 2.03088 R28 2.03291 -0.00023 0.00000 -0.00068 -0.00068 2.03224 R29 2.62066 -0.00050 0.00000 -0.00005 -0.00008 2.62058 R30 2.03251 0.00027 0.00000 0.00037 0.00037 2.03288 R31 2.03283 -0.00020 0.00000 -0.00063 -0.00063 2.03221 R32 2.02781 0.00125 0.00000 0.00305 0.00306 2.03087 A1 2.08175 -0.00012 0.00000 -0.00500 -0.00522 2.07653 A2 2.08285 -0.00005 0.00000 -0.00539 -0.00553 2.07732 A3 1.99686 -0.00026 0.00000 -0.00558 -0.00574 1.99112 A4 2.11485 -0.00004 0.00000 -0.01013 -0.01030 2.10455 A5 2.06074 0.00001 0.00000 0.00190 0.00187 2.06261 A6 2.06090 -0.00001 0.00000 0.00187 0.00185 2.06275 A7 2.08291 -0.00005 0.00000 -0.00534 -0.00548 2.07743 A8 2.08178 -0.00012 0.00000 -0.00496 -0.00518 2.07659 A9 1.99688 -0.00025 0.00000 -0.00558 -0.00574 1.99114 A10 2.08191 -0.00013 0.00000 -0.00501 -0.00523 2.07668 A11 2.08283 -0.00005 0.00000 -0.00531 -0.00545 2.07739 A12 1.99678 -0.00025 0.00000 -0.00554 -0.00570 1.99109 A13 2.11491 -0.00005 0.00000 -0.01015 -0.01032 2.10458 A14 2.06085 0.00000 0.00000 0.00189 0.00187 2.06272 A15 2.06076 0.00001 0.00000 0.00189 0.00187 2.06263 A16 2.08289 -0.00005 0.00000 -0.00541 -0.00555 2.07734 A17 2.08166 -0.00011 0.00000 -0.00496 -0.00518 2.07648 A18 1.99695 -0.00026 0.00000 -0.00562 -0.00578 1.99117 D1 0.57541 0.00072 0.00000 0.04012 0.04000 0.61541 D2 -2.89589 0.00059 0.00000 0.01879 0.01873 -2.87716 D3 -3.10440 -0.00022 0.00000 0.00594 0.00594 -3.09846 D4 -0.29251 -0.00034 0.00000 -0.01540 -0.01534 -0.30785 D5 3.10442 0.00023 0.00000 -0.00600 -0.00600 3.09843 D6 -0.57519 -0.00071 0.00000 -0.04002 -0.03991 -0.61509 D7 0.29256 0.00035 0.00000 0.01534 0.01528 0.30784 D8 2.89614 -0.00058 0.00000 -0.01869 -0.01863 2.87751 D9 -0.57547 -0.00070 0.00000 -0.03986 -0.03974 -0.61521 D10 2.89579 -0.00058 0.00000 -0.01852 -0.01847 2.87733 D11 3.10424 0.00023 0.00000 -0.00590 -0.00590 3.09834 D12 0.29232 0.00036 0.00000 0.01543 0.01537 0.30769 D13 -3.10466 -0.00022 0.00000 0.00604 0.00604 -3.09862 D14 0.57506 0.00073 0.00000 0.04029 0.04017 0.61523 D15 -0.29272 -0.00034 0.00000 -0.01529 -0.01523 -0.30795 D16 -2.89618 0.00060 0.00000 0.01895 0.01889 -2.87729 Item Value Threshold Converged? Maximum Force 0.001415 0.000450 NO RMS Force 0.000614 0.000300 NO Maximum Displacement 0.041803 0.001800 NO RMS Displacement 0.018334 0.001200 NO Predicted change in Energy=-1.066866D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.998218 -1.203822 -0.233721 2 6 0 1.420389 0.000969 0.307880 3 6 0 0.996602 1.204946 -0.233783 4 1 0 0.856831 -1.275724 -1.296646 5 1 0 1.309997 -2.122331 0.230626 6 1 0 1.794410 0.001212 1.316517 7 1 0 1.307020 2.124012 0.230406 8 1 0 0.854813 1.276507 -1.296665 9 6 0 -0.998186 1.203757 0.233695 10 6 0 -1.420382 -0.000817 -0.307883 11 6 0 -0.996697 -1.205036 0.233810 12 1 0 -0.856620 1.275717 1.296594 13 1 0 -1.309736 2.122354 -0.230668 14 1 0 -1.794404 -0.001108 -1.316524 15 1 0 -1.307385 -2.123983 -0.230400 16 1 0 -0.855126 -1.276585 1.296727 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386752 0.000000 3 C 2.408769 1.386562 0.000000 4 H 1.074695 2.126511 2.702395 0.000000 5 H 1.075399 2.127571 3.374117 1.804069 0.000000 6 H 2.118789 1.075751 2.118704 3.055854 2.433773 7 H 3.374204 2.127479 1.075413 3.754033 4.246344 8 H 2.702304 2.126367 1.074683 2.552232 3.753920 9 C 3.162365 2.702168 2.048833 3.454108 4.048529 10 C 2.702286 2.906742 2.702067 2.790831 3.499398 11 C 2.048969 2.702266 3.162261 2.404757 2.482393 12 H 3.454042 2.790576 2.404474 4.021276 4.168603 13 H 4.048470 3.499127 2.482104 4.168603 5.009306 14 H 3.227649 3.601886 3.227477 2.941782 4.065780 15 H 2.482441 3.499417 4.048473 2.557392 2.657675 16 H 2.404672 2.790687 3.453889 3.107472 2.557267 6 7 8 9 10 6 H 0.000000 7 H 2.433818 0.000000 8 H 3.055804 1.804079 0.000000 9 C 3.227571 2.482107 2.404350 0.000000 10 C 3.601885 3.499054 2.790297 1.386563 0.000000 11 C 3.227626 4.048418 3.453766 2.408794 1.386753 12 H 2.941552 2.556893 3.107088 1.074697 2.126432 13 H 4.065557 2.657067 2.556771 1.075414 2.127454 14 H 4.451123 4.065459 2.941266 2.118689 1.075755 15 H 4.065776 5.009283 4.168375 3.374143 2.127582 16 H 2.941632 4.168450 4.020927 2.702333 2.126470 11 12 13 14 15 11 C 0.000000 12 H 2.702456 0.000000 13 H 3.374205 1.804062 0.000000 14 H 2.118800 3.055832 2.433737 0.000000 15 H 1.075398 3.754046 4.246337 2.433814 0.000000 16 H 1.074688 2.552303 3.753984 3.055841 1.804089 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.992486 1.204067 -0.255874 2 6 0 -1.426894 -0.000605 0.276233 3 6 0 -0.991473 -1.204702 -0.255852 4 1 0 -0.827490 1.275907 -1.315396 5 1 0 -1.314279 2.122666 0.201410 6 1 0 -1.823242 -0.000728 1.276308 7 1 0 -1.312363 -2.123678 0.201340 8 1 0 -0.826112 -1.276325 -1.315318 9 6 0 0.992432 -1.204000 0.255849 10 6 0 1.426863 0.000455 -0.276235 11 6 0 0.991544 1.204794 0.255883 12 1 0 0.827258 -1.275897 1.315341 13 1 0 1.313996 -2.122686 -0.201456 14 1 0 1.823212 0.000627 -1.276313 15 1 0 1.312704 2.123651 -0.201325 16 1 0 0.826400 1.276405 1.315389 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6051978 3.9512919 2.4427448 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 231.0608986831 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) = -231.619104833 A.U. after 10 cycles Convg = 0.6773D-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 -0.002002495 -0.001405018 -0.001646692 2 6 -0.002689048 -0.000106891 0.001374300 3 6 -0.001966960 0.001516789 -0.001702246 4 1 0.000291370 -0.000122207 0.000499862 5 1 -0.000276460 -0.000479335 -0.000129793 6 1 0.000096487 0.000004539 0.000119384 7 1 -0.000273586 0.000467835 -0.000135577 8 1 0.000307268 0.000125959 0.000490639 9 6 0.001968586 0.001519844 0.001705413 10 6 0.002678515 -0.000108210 -0.001371541 11 6 0.002004797 -0.001389630 0.001645561 12 1 -0.000300597 0.000114700 -0.000501604 13 1 0.000273112 0.000468576 0.000134849 14 1 -0.000094609 0.000002216 -0.000117807 15 1 0.000280687 -0.000479068 0.000129474 16 1 -0.000297068 -0.000130100 -0.000494222 ------------------------------------------------------------------- Cartesian Forces: Max 0.002689048 RMS 0.001084333 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002358803 RMS 0.000831034 Search for a saddle point. Step number 4 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.04107 0.00392 0.01612 0.01723 0.01742 Eigenvalues --- 0.01989 0.02068 0.02110 0.02204 0.02460 Eigenvalues --- 0.02489 0.02543 0.02748 0.02810 0.02993 Eigenvalues --- 0.03290 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 0.32370 0.32614 Eigenvalues --- 0.33106 0.33329 0.33639 0.34716 0.35724 Eigenvalues --- 0.36468 0.36482 0.36663 0.43872 0.44261 Eigenvalues --- 0.45400 0.459131000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R5 R16 R19 R23 R6 1 0.37773 -0.37709 -0.21926 -0.21921 0.21904 R22 D13 D3 D5 D11 1 0.21900 0.16042 0.16037 0.15973 0.15969 RFO step: Lambda0=8.925618682D-10 Lambda=-1.08700594D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.730 Iteration 1 RMS(Cart)= 0.02463548 RMS(Int)= 0.00019325 Iteration 2 RMS(Cart)= 0.00012466 RMS(Int)= 0.00003124 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003124 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62058 0.00226 0.00000 0.00671 0.00673 2.62732 R2 2.03088 -0.00081 0.00000 -0.00344 -0.00343 2.02745 R3 2.03221 0.00068 0.00000 0.00172 0.00172 2.03393 R4 5.10658 -0.00121 0.00000 -0.08823 -0.08824 5.01834 R5 3.87199 -0.00098 0.00000 -0.08785 -0.08776 3.78423 R6 4.69113 -0.00071 0.00000 -0.09111 -0.09111 4.60002 R7 4.54417 0.00037 0.00000 -0.02419 -0.02419 4.51999 R8 2.62022 0.00236 0.00000 0.00690 0.00693 2.62715 R9 2.03288 0.00015 0.00000 0.00022 0.00022 2.03309 R10 5.10636 -0.00118 0.00000 -0.08837 -0.08837 5.01799 R11 5.10654 -0.00121 0.00000 -0.08817 -0.08818 5.01837 R12 5.27342 0.00034 0.00000 -0.03871 -0.03876 5.23466 R13 5.27363 0.00034 0.00000 -0.03823 -0.03828 5.23535 R14 2.03224 0.00067 0.00000 0.00169 0.00169 2.03393 R15 2.03086 -0.00082 0.00000 -0.00343 -0.00342 2.02743 R16 3.87173 -0.00098 0.00000 -0.08810 -0.08801 3.78372 R17 5.10617 -0.00118 0.00000 -0.08813 -0.08813 5.01803 R18 4.54380 0.00039 0.00000 -0.02453 -0.02452 4.51928 R19 4.69050 -0.00070 0.00000 -0.09091 -0.09092 4.59957 R20 5.27391 0.00034 0.00000 -0.03850 -0.03855 5.23536 R21 4.54433 0.00037 0.00000 -0.02434 -0.02433 4.52000 R22 4.69104 -0.00070 0.00000 -0.09104 -0.09105 4.60000 R23 4.69050 -0.00070 0.00000 -0.09089 -0.09090 4.59960 R24 4.54356 0.00039 0.00000 -0.02429 -0.02428 4.51929 R25 5.27290 0.00035 0.00000 -0.03815 -0.03820 5.23470 R26 2.62022 0.00235 0.00000 0.00690 0.00692 2.62715 R27 2.03088 -0.00083 0.00000 -0.00345 -0.00345 2.02744 R28 2.03224 0.00067 0.00000 0.00169 0.00169 2.03393 R29 2.62058 0.00226 0.00000 0.00671 0.00673 2.62732 R30 2.03288 0.00014 0.00000 0.00021 0.00021 2.03309 R31 2.03221 0.00069 0.00000 0.00172 0.00172 2.03393 R32 2.03087 -0.00081 0.00000 -0.00343 -0.00342 2.02745 A1 2.07653 0.00001 0.00000 -0.00147 -0.00150 2.07504 A2 2.07732 0.00034 0.00000 -0.00143 -0.00148 2.07584 A3 1.99112 -0.00027 0.00000 -0.00549 -0.00555 1.98557 A4 2.10455 0.00123 0.00000 -0.00219 -0.00217 2.10238 A5 2.06261 -0.00046 0.00000 -0.00015 -0.00018 2.06243 A6 2.06275 -0.00048 0.00000 -0.00022 -0.00025 2.06250 A7 2.07743 0.00034 0.00000 -0.00150 -0.00156 2.07587 A8 2.07659 0.00002 0.00000 -0.00154 -0.00157 2.07503 A9 1.99114 -0.00026 0.00000 -0.00553 -0.00559 1.98555 A10 2.07668 0.00001 0.00000 -0.00161 -0.00164 2.07505 A11 2.07739 0.00034 0.00000 -0.00147 -0.00152 2.07586 A12 1.99109 -0.00026 0.00000 -0.00549 -0.00554 1.98554 A13 2.10458 0.00122 0.00000 -0.00222 -0.00220 2.10238 A14 2.06272 -0.00048 0.00000 -0.00021 -0.00023 2.06249 A15 2.06263 -0.00047 0.00000 -0.00016 -0.00019 2.06244 A16 2.07734 0.00034 0.00000 -0.00144 -0.00149 2.07584 A17 2.07648 0.00002 0.00000 -0.00142 -0.00145 2.07502 A18 1.99117 -0.00027 0.00000 -0.00553 -0.00559 1.98559 D1 0.61541 -0.00077 0.00000 0.01514 0.01517 0.63058 D2 -2.87716 0.00002 0.00000 0.00696 0.00697 -2.87019 D3 -3.09846 -0.00069 0.00000 -0.00244 -0.00242 -3.10088 D4 -0.30785 0.00010 0.00000 -0.01061 -0.01062 -0.31847 D5 3.09843 0.00070 0.00000 0.00265 0.00263 3.10106 D6 -0.61509 0.00079 0.00000 -0.01527 -0.01530 -0.63039 D7 0.30784 -0.00010 0.00000 0.01082 0.01082 0.31866 D8 2.87751 -0.00001 0.00000 -0.00711 -0.00712 2.87039 D9 -0.61521 0.00079 0.00000 -0.01517 -0.01520 -0.63041 D10 2.87733 0.00000 0.00000 -0.00695 -0.00695 2.87037 D11 3.09834 0.00070 0.00000 0.00273 0.00271 3.10105 D12 0.30769 -0.00010 0.00000 0.01096 0.01096 0.31865 D13 -3.09862 -0.00069 0.00000 -0.00227 -0.00225 -3.10087 D14 0.61523 -0.00077 0.00000 0.01532 0.01535 0.63058 D15 -0.30795 0.00011 0.00000 -0.01051 -0.01051 -0.31846 D16 -2.87729 0.00002 0.00000 0.00708 0.00709 -2.87020 Item Value Threshold Converged? Maximum Force 0.002359 0.000450 NO RMS Force 0.000831 0.000300 NO Maximum Displacement 0.077156 0.001800 NO RMS Displacement 0.024689 0.001200 NO Predicted change in Energy=-5.528324D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.972366 -1.206183 -0.241747 2 6 0 1.393041 0.000953 0.304909 3 6 0 0.970724 1.207369 -0.241853 4 1 0 0.851788 -1.279540 -1.305302 5 1 0 1.283558 -2.125295 0.223907 6 1 0 1.753581 0.001226 1.318565 7 1 0 1.280762 2.126987 0.223570 8 1 0 0.849883 1.280376 -1.305395 9 6 0 -0.972262 1.206158 0.241720 10 6 0 -1.393078 -0.000840 -0.304906 11 6 0 -0.970889 -1.207393 0.241870 12 1 0 -0.851510 1.279453 1.305254 13 1 0 -1.283456 2.125333 -0.223812 14 1 0 -1.753628 -0.001115 -1.318559 15 1 0 -1.280926 -2.126944 -0.223689 16 1 0 -0.850209 -1.280477 1.305432 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390316 0.000000 3 C 2.413552 1.390230 0.000000 4 H 1.072880 2.127299 2.707357 0.000000 5 H 1.076310 2.130606 3.379563 1.800058 0.000000 6 H 2.121958 1.075866 2.121921 3.055859 2.437476 7 H 3.379593 2.130549 1.076308 3.758443 4.252283 8 H 2.707272 2.127210 1.072872 2.559916 3.758382 9 C 3.136033 2.655404 2.002258 3.449511 4.023384 10 C 2.655591 2.852076 2.655429 2.770431 3.457938 11 C 2.002530 2.655605 3.136068 2.391881 2.434214 12 H 3.449365 2.770065 2.391499 4.032948 4.161747 13 H 4.023437 3.457769 2.433990 4.161976 4.985765 14 H 3.169030 3.540787 3.168882 2.902195 4.014454 15 H 2.434225 3.457956 4.023419 2.537016 2.603252 16 H 2.391874 2.770430 3.449531 3.116525 2.537002 6 7 8 9 10 6 H 0.000000 7 H 2.437505 0.000000 8 H 3.055824 1.800039 0.000000 9 C 3.168860 2.434003 2.391503 0.000000 10 C 3.540780 3.457796 2.770084 1.390226 0.000000 11 C 3.169033 4.023476 3.449382 2.413551 1.390316 12 H 2.901817 2.536718 3.116124 1.072873 2.127219 13 H 4.014268 2.602953 2.536713 1.076310 2.130540 14 H 4.388045 4.014286 2.901837 2.121912 1.075866 15 H 4.014460 4.985801 4.161762 3.379563 2.130609 16 H 2.902182 4.162004 4.032952 2.707348 2.127291 11 12 13 14 15 11 C 0.000000 12 H 2.707294 0.000000 13 H 3.379588 1.800036 0.000000 14 H 2.121962 3.055824 2.437480 0.000000 15 H 1.076309 3.758405 4.252278 2.437486 0.000000 16 H 1.072879 2.559931 3.758434 3.055857 1.800065 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.967277 1.207024 -0.257549 2 6 0 -1.397823 0.000287 0.282260 3 6 0 -0.967740 -1.206528 -0.257523 4 1 0 -0.829389 1.280215 -1.319010 5 1 0 -1.285185 2.126435 0.202953 6 1 0 -1.774768 0.000387 1.289930 7 1 0 -1.286094 -2.125848 0.202847 8 1 0 -0.829717 -1.279702 -1.318960 9 6 0 0.967142 -1.206982 0.257523 10 6 0 1.397827 -0.000384 -0.282254 11 6 0 0.967872 1.206569 0.257544 12 1 0 0.829079 -1.280111 1.318960 13 1 0 1.285048 -2.126455 -0.202856 14 1 0 1.774782 -0.000482 -1.289921 15 1 0 1.286227 2.125822 -0.202961 16 1 0 0.830010 1.279820 1.319005 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800811 4.1007565 2.4974389 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 232.3822247270 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) = -231.619104450 A.U. after 11 cycles Convg = 0.5760D-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 0.001495147 0.000614934 0.003330560 2 6 0.003104210 -0.000080853 -0.000867663 3 6 0.001475937 -0.000538970 0.003277119 4 1 -0.000786554 0.000019498 -0.001034446 5 1 0.000620953 0.000208423 -0.000246523 6 1 0.000082946 0.000002006 -0.000097523 7 1 0.000620541 -0.000206787 -0.000244126 8 1 -0.000767001 -0.000017531 -0.001044069 9 6 -0.001476626 -0.000532427 -0.003276145 10 6 -0.003103930 -0.000085957 0.000865033 11 6 -0.001494148 0.000616472 -0.003330346 12 1 0.000766732 -0.000017962 0.001043399 13 1 -0.000620628 -0.000208208 0.000245248 14 1 -0.000082763 0.000000760 0.000097741 15 1 -0.000621010 0.000207681 0.000246949 16 1 0.000786193 0.000018921 0.001034794 ------------------------------------------------------------------- Cartesian Forces: Max 0.003330560 RMS 0.001317537 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001796403 RMS 0.000824422 Search for a saddle point. Step number 5 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.04100 0.00258 0.01611 0.01728 0.01745 Eigenvalues --- 0.02012 0.02067 0.02112 0.02206 0.02468 Eigenvalues --- 0.02519 0.02566 0.02783 0.02850 0.03140 Eigenvalues --- 0.03957 0.09833 0.12999 0.13492 0.14130 Eigenvalues --- 0.14720 0.14854 0.15292 0.15322 0.15480 Eigenvalues --- 0.15618 0.15894 0.18969 0.32313 0.32428 Eigenvalues --- 0.32737 0.32919 0.33559 0.34657 0.35647 Eigenvalues --- 0.36473 0.36482 0.36711 0.43882 0.44652 Eigenvalues --- 0.45302 0.458811000.000001000.000001000.00000 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: R16 R5 R19 R23 R6 1 0.37750 -0.37714 0.22069 0.22063 -0.21953 R22 D13 D3 D5 D11 1 -0.21949 -0.15953 -0.15949 -0.15880 -0.15877 RFO step: Lambda0=1.018120098D-08 Lambda=-5.01364533D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01487765 RMS(Int)= 0.00009982 Iteration 2 RMS(Cart)= 0.00008065 RMS(Int)= 0.00003803 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003803 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62732 -0.00135 0.00000 -0.00104 -0.00101 2.62631 R2 2.02745 0.00180 0.00000 0.00367 0.00369 2.03114 R3 2.03393 -0.00068 0.00000 -0.00103 -0.00102 2.03291 R4 5.01834 0.00159 0.00000 0.03167 0.03163 5.04997 R5 3.78423 0.00042 0.00000 0.00669 0.00688 3.79111 R6 4.60002 0.00097 0.00000 0.02501 0.02499 4.62501 R7 4.51999 -0.00104 0.00000 -0.03315 -0.03319 4.48680 R8 2.62715 -0.00127 0.00000 -0.00099 -0.00096 2.62620 R9 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R10 5.01799 0.00160 0.00000 0.03172 0.03168 5.04966 R11 5.01837 0.00159 0.00000 0.03164 0.03159 5.04996 R12 5.23466 -0.00033 0.00000 -0.00394 -0.00394 5.23072 R13 5.23535 -0.00034 0.00000 -0.00398 -0.00398 5.23137 R14 2.03393 -0.00067 0.00000 -0.00102 -0.00101 2.03292 R15 2.02743 0.00179 0.00000 0.00367 0.00369 2.03112 R16 3.78372 0.00041 0.00000 0.00715 0.00733 3.79105 R17 5.01803 0.00160 0.00000 0.03169 0.03165 5.04969 R18 4.51928 -0.00102 0.00000 -0.03245 -0.03248 4.48680 R19 4.59957 0.00096 0.00000 0.02516 0.02514 4.62471 R20 5.23536 -0.00034 0.00000 -0.00400 -0.00401 5.23135 R21 4.52000 -0.00104 0.00000 -0.03319 -0.03323 4.48677 R22 4.60000 0.00097 0.00000 0.02506 0.02503 4.62503 R23 4.59960 0.00096 0.00000 0.02513 0.02510 4.62470 R24 4.51929 -0.00102 0.00000 -0.03241 -0.03244 4.48685 R25 5.23470 -0.00033 0.00000 -0.00390 -0.00391 5.23079 R26 2.62715 -0.00127 0.00000 -0.00098 -0.00095 2.62619 R27 2.02744 0.00179 0.00000 0.00367 0.00368 2.03112 R28 2.03393 -0.00067 0.00000 -0.00103 -0.00101 2.03292 R29 2.62732 -0.00135 0.00000 -0.00104 -0.00101 2.62631 R30 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R31 2.03393 -0.00067 0.00000 -0.00103 -0.00102 2.03291 R32 2.02745 0.00180 0.00000 0.00367 0.00369 2.03114 A1 2.07504 -0.00020 0.00000 -0.00160 -0.00162 2.07342 A2 2.07584 0.00001 0.00000 0.00079 0.00078 2.07662 A3 1.98557 0.00000 0.00000 -0.00040 -0.00039 1.98518 A4 2.10238 -0.00085 0.00000 -0.00162 -0.00163 2.10075 A5 2.06243 0.00034 0.00000 0.00052 0.00052 2.06295 A6 2.06250 0.00033 0.00000 0.00052 0.00052 2.06302 A7 2.07587 0.00001 0.00000 0.00081 0.00080 2.07667 A8 2.07503 -0.00020 0.00000 -0.00154 -0.00156 2.07347 A9 1.98555 0.00000 0.00000 -0.00038 -0.00038 1.98517 A10 2.07505 -0.00020 0.00000 -0.00156 -0.00157 2.07347 A11 2.07586 0.00001 0.00000 0.00082 0.00081 2.07667 A12 1.98554 0.00000 0.00000 -0.00037 -0.00037 1.98517 A13 2.10238 -0.00085 0.00000 -0.00163 -0.00163 2.10075 A14 2.06249 0.00033 0.00000 0.00053 0.00053 2.06302 A15 2.06244 0.00034 0.00000 0.00051 0.00051 2.06296 A16 2.07584 0.00001 0.00000 0.00078 0.00077 2.07662 A17 2.07502 -0.00020 0.00000 -0.00159 -0.00161 2.07342 A18 1.98559 0.00000 0.00000 -0.00041 -0.00041 1.98518 D1 0.63058 0.00066 0.00000 0.00453 0.00456 0.63514 D2 -2.87019 0.00020 0.00000 0.00285 0.00287 -2.86733 D3 -3.10088 0.00032 0.00000 0.00221 0.00219 -3.09869 D4 -0.31847 -0.00014 0.00000 0.00052 0.00050 -0.31797 D5 3.10106 -0.00031 0.00000 -0.00241 -0.00240 3.09866 D6 -0.63039 -0.00065 0.00000 -0.00456 -0.00459 -0.63498 D7 0.31866 0.00015 0.00000 -0.00072 -0.00070 0.31796 D8 2.87039 -0.00019 0.00000 -0.00287 -0.00289 2.86750 D9 -0.63041 -0.00065 0.00000 -0.00452 -0.00456 -0.63497 D10 2.87037 -0.00019 0.00000 -0.00283 -0.00285 2.86752 D11 3.10105 -0.00031 0.00000 -0.00239 -0.00238 3.09867 D12 0.31865 0.00015 0.00000 -0.00070 -0.00068 0.31797 D13 -3.10087 0.00032 0.00000 0.00222 0.00221 -3.09866 D14 0.63058 0.00066 0.00000 0.00456 0.00459 0.63517 D15 -0.31846 -0.00014 0.00000 0.00053 0.00051 -0.31795 D16 -2.87020 0.00020 0.00000 0.00287 0.00289 -2.86730 Item Value Threshold Converged? Maximum Force 0.001796 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.054769 0.001800 NO RMS Displacement 0.014868 0.001200 NO Predicted change in Energy=-2.533243D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.977103 -1.205180 -0.229927 2 6 0 1.407058 0.000977 0.310274 3 6 0 0.975521 1.206343 -0.230278 4 1 0 0.843599 -1.277639 -1.293973 5 1 0 1.293052 -2.124638 0.230567 6 1 0 1.782564 0.001345 1.318434 7 1 0 1.290201 2.126396 0.229906 8 1 0 0.841767 1.278303 -1.294316 9 6 0 -0.977066 1.205138 0.230140 10 6 0 -1.407099 -0.000828 -0.310273 11 6 0 -0.975621 -1.206384 0.230054 12 1 0 -0.843375 1.277381 1.294166 13 1 0 -1.292911 2.124746 -0.230137 14 1 0 -1.782607 -0.001039 -1.318433 15 1 0 -1.290398 -2.126287 -0.230353 16 1 0 -0.842042 -1.278565 1.294110 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389782 0.000000 3 C 2.411524 1.389723 0.000000 4 H 1.074833 2.127429 2.705368 0.000000 5 H 1.075770 2.130161 3.377668 1.801010 0.000000 6 H 2.121766 1.075822 2.121757 3.056489 2.437802 7 H 3.377704 2.130146 1.075775 3.756210 4.251035 8 H 2.705352 2.127399 1.074823 2.555942 3.756186 9 C 3.136889 2.672167 2.006136 3.435393 4.029993 10 C 2.672328 2.881764 2.672178 2.768312 3.477627 11 C 2.006169 2.672324 3.136895 2.374299 2.447461 12 H 3.435129 2.767978 2.374312 4.009048 4.155634 13 H 4.030058 3.477394 2.447293 4.156037 4.995670 14 H 3.201687 3.581432 3.201425 2.920148 4.045831 15 H 2.447447 3.477614 4.029989 2.530896 2.624246 16 H 2.374313 2.768323 3.435413 3.088617 2.530926 6 7 8 9 10 6 H 0.000000 7 H 2.437860 0.000000 8 H 3.056499 1.801002 0.000000 9 C 3.201415 2.447288 2.374337 0.000000 10 C 3.581430 3.477399 2.768016 1.389722 0.000000 11 C 3.201681 4.030059 3.435152 2.411522 1.389781 12 H 2.919659 2.530933 3.088680 1.074823 2.127400 13 H 4.045423 2.623759 2.530967 1.075775 2.130147 14 H 4.434357 4.045428 2.919698 2.121753 1.075822 15 H 4.045819 4.995663 4.155644 3.377665 2.130160 16 H 2.920157 4.156051 4.009081 2.705373 2.127427 11 12 13 14 15 11 C 0.000000 12 H 2.705349 0.000000 13 H 3.377703 1.801002 0.000000 14 H 2.121767 3.056499 2.437858 0.000000 15 H 1.075770 3.756187 4.251034 2.437799 0.000000 16 H 1.074833 2.555947 3.756213 3.056487 1.801011 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.969590 1.205825 0.256889 2 6 0 1.415114 -0.000017 -0.271267 3 6 0 0.969602 -1.205700 0.257107 4 1 0 0.806679 1.278135 1.316841 5 1 0 1.297534 2.125517 -0.194662 6 1 0 1.818341 -0.000079 -1.268663 7 1 0 1.297494 -2.125518 -0.194238 8 1 0 0.806538 -1.277807 1.317039 9 6 0 -0.969513 -1.205765 -0.257104 10 6 0 -1.415120 -0.000115 0.271262 11 6 0 -0.969675 1.205758 -0.256888 12 1 0 -0.806416 -1.277860 -1.317031 13 1 0 -1.297347 -2.125608 0.194233 14 1 0 -1.818350 -0.000209 1.268657 15 1 0 -1.297669 2.125425 0.194677 16 1 0 -0.806785 1.278087 -1.316842 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5990898 4.0564832 2.4790156 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 232.0560187919 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) = -231.619249372 A.U. after 12 cycles Convg = 0.5115D-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 0.000542896 -0.000102967 -0.002012949 2 6 -0.000723816 -0.000035243 0.000413591 3 6 0.000555993 0.000140517 -0.002002587 4 1 0.000771846 -0.000034536 0.000287313 5 1 0.000091349 -0.000182378 0.000106160 6 1 -0.000042122 0.000004273 0.000058304 7 1 0.000098764 0.000177334 0.000104127 8 1 0.000768384 0.000034169 0.000282037 9 6 -0.000555837 0.000141595 0.002002877 10 6 0.000725617 -0.000033390 -0.000415370 11 6 -0.000543196 -0.000105203 0.002013088 12 1 -0.000770309 0.000033231 -0.000281357 13 1 -0.000098707 0.000176970 -0.000104090 14 1 0.000041915 0.000004029 -0.000058279 15 1 -0.000092277 -0.000182589 -0.000105397 16 1 -0.000770502 -0.000035811 -0.000287468 ------------------------------------------------------------------- Cartesian Forces: Max 0.002013088 RMS 0.000672589 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000924955 RMS 0.000376575 Search for a saddle point. Step number 6 out of a maximum of 76 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 6 Eigenvalues --- -0.04095 0.00794 0.01610 0.01726 0.01742 Eigenvalues --- 0.02021 0.02069 0.02112 0.02209 0.02470 Eigenvalues --- 0.02542 0.02569 0.02787 0.02853 0.03154 Eigenvalues --- 0.05367 0.09606 0.13049 0.13461 0.14103 Eigenvalues --- 0.14627 0.14785 0.15217 0.15317 0.15450 Eigenvalues --- 0.15609 0.15849 0.18944 0.32251 0.32484 Eigenvalues --- 0.32949 0.33177 0.33566 0.34656 0.35684 Eigenvalues --- 0.36481 0.36484 0.37596 0.43843 0.45294 Eigenvalues --- 0.45363 0.458581000.000001000.000001000.00000 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: R16 R5 R19 R23 R6 1 0.37807 -0.37779 0.22040 0.22033 -0.21909 R22 D13 D3 D5 D11 1 -0.21905 -0.15975 -0.15971 -0.15897 -0.15894 RFO step: Lambda0=1.912703156D-10 Lambda=-1.58350521D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00752554 RMS(Int)= 0.00002454 Iteration 2 RMS(Cart)= 0.00002438 RMS(Int)= 0.00000884 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000884 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62631 0.00042 0.00000 -0.00081 -0.00081 2.62550 R2 2.03114 -0.00092 0.00000 -0.00150 -0.00150 2.02965 R3 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R4 5.04997 -0.00046 0.00000 0.01035 0.01034 5.06031 R5 3.79111 0.00021 0.00000 0.03065 0.03066 3.82177 R6 4.62501 -0.00008 0.00000 0.02321 0.02322 4.64822 R7 4.48680 0.00086 0.00000 0.03618 0.03617 4.52297 R8 2.62620 0.00044 0.00000 -0.00078 -0.00078 2.62542 R9 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R10 5.04966 -0.00045 0.00000 0.01047 0.01046 5.06012 R11 5.04996 -0.00046 0.00000 0.01034 0.01033 5.06029 R12 5.23072 0.00029 0.00000 0.01774 0.01775 5.24847 R13 5.23137 0.00028 0.00000 0.01739 0.01741 5.24878 R14 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 R15 2.03112 -0.00092 0.00000 -0.00148 -0.00148 2.02964 R16 3.79105 0.00021 0.00000 0.03049 0.03050 3.82155 R17 5.04969 -0.00045 0.00000 0.01044 0.01042 5.06011 R18 4.48680 0.00086 0.00000 0.03591 0.03590 4.52270 R19 4.62471 -0.00008 0.00000 0.02326 0.02326 4.64798 R20 5.23135 0.00028 0.00000 0.01745 0.01746 5.24881 R21 4.48677 0.00086 0.00000 0.03622 0.03620 4.52298 R22 4.62503 -0.00008 0.00000 0.02320 0.02320 4.64823 R23 4.62470 -0.00008 0.00000 0.02328 0.02328 4.64798 R24 4.48685 0.00086 0.00000 0.03584 0.03583 4.52267 R25 5.23079 0.00029 0.00000 0.01761 0.01763 5.24842 R26 2.62619 0.00044 0.00000 -0.00078 -0.00078 2.62541 R27 2.03112 -0.00092 0.00000 -0.00148 -0.00148 2.02964 R28 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 R29 2.62631 0.00042 0.00000 -0.00081 -0.00081 2.62549 R30 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R31 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R32 2.03114 -0.00092 0.00000 -0.00150 -0.00150 2.02964 A1 2.07342 0.00007 0.00000 0.00144 0.00143 2.07485 A2 2.07662 -0.00006 0.00000 0.00031 0.00031 2.07692 A3 1.98518 0.00005 0.00000 0.00152 0.00152 1.98669 A4 2.10075 0.00016 0.00000 0.00341 0.00338 2.10413 A5 2.06295 -0.00004 0.00000 -0.00026 -0.00026 2.06269 A6 2.06302 -0.00005 0.00000 -0.00028 -0.00028 2.06274 A7 2.07667 -0.00006 0.00000 0.00028 0.00028 2.07695 A8 2.07347 0.00006 0.00000 0.00139 0.00138 2.07485 A9 1.98517 0.00005 0.00000 0.00151 0.00151 1.98668 A10 2.07347 0.00006 0.00000 0.00140 0.00139 2.07486 A11 2.07667 -0.00006 0.00000 0.00028 0.00028 2.07695 A12 1.98517 0.00005 0.00000 0.00150 0.00150 1.98668 A13 2.10075 0.00016 0.00000 0.00342 0.00339 2.10413 A14 2.06302 -0.00004 0.00000 -0.00028 -0.00028 2.06273 A15 2.06296 -0.00004 0.00000 -0.00025 -0.00026 2.06270 A16 2.07662 -0.00006 0.00000 0.00031 0.00031 2.07693 A17 2.07342 0.00007 0.00000 0.00144 0.00142 2.07484 A18 1.98518 0.00005 0.00000 0.00152 0.00152 1.98670 D1 0.63514 -0.00032 0.00000 -0.01193 -0.01194 0.62320 D2 -2.86733 -0.00008 0.00000 -0.00315 -0.00315 -2.87047 D3 -3.09869 -0.00020 0.00000 -0.00552 -0.00552 -3.10421 D4 -0.31797 0.00004 0.00000 0.00326 0.00327 -0.31470 D5 3.09866 0.00020 0.00000 0.00561 0.00561 3.10428 D6 -0.63498 0.00033 0.00000 0.01188 0.01189 -0.62309 D7 0.31796 -0.00004 0.00000 -0.00318 -0.00318 0.31477 D8 2.86750 0.00009 0.00000 0.00309 0.00310 2.87059 D9 -0.63497 0.00033 0.00000 0.01184 0.01185 -0.62312 D10 2.86752 0.00009 0.00000 0.00305 0.00305 2.87058 D11 3.09867 0.00020 0.00000 0.00559 0.00559 3.10426 D12 0.31797 -0.00004 0.00000 -0.00320 -0.00321 0.31476 D13 -3.09866 -0.00020 0.00000 -0.00555 -0.00555 -3.10421 D14 0.63517 -0.00032 0.00000 -0.01197 -0.01198 0.62319 D15 -0.31795 0.00004 0.00000 0.00324 0.00324 -0.31471 D16 -2.86730 -0.00008 0.00000 -0.00318 -0.00319 -2.87049 Item Value Threshold Converged? Maximum Force 0.000925 0.000450 NO RMS Force 0.000377 0.000300 NO Maximum Displacement 0.017379 0.001800 NO RMS Displacement 0.007527 0.001200 NO Predicted change in Energy=-8.011308D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.984120 -1.205966 -0.235507 2 6 0 1.406045 0.000933 0.308253 3 6 0 0.982533 1.207161 -0.235655 4 1 0 0.852692 -1.278011 -1.299040 5 1 0 1.299455 -2.124950 0.226769 6 1 0 1.776865 0.001222 1.318198 7 1 0 1.296684 2.126642 0.226434 8 1 0 0.850911 1.278862 -1.299184 9 6 0 -0.984086 1.205954 0.235526 10 6 0 -1.406077 -0.000863 -0.308254 11 6 0 -0.982631 -1.207174 0.235628 12 1 0 -0.852571 1.277949 1.299050 13 1 0 -1.299388 2.124986 -0.226674 14 1 0 -1.776892 -0.001141 -1.318201 15 1 0 -1.296809 -2.126602 -0.226550 16 1 0 -0.851107 -1.278934 1.299168 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389353 0.000000 3 C 2.413128 1.389311 0.000000 4 H 1.074042 2.127272 2.706238 0.000000 5 H 1.075949 2.130112 3.378941 1.801387 0.000000 6 H 2.121261 1.075870 2.121252 3.056217 2.437159 7 H 3.378959 2.130092 1.075947 3.757108 4.251593 8 H 2.706201 2.127235 1.074039 2.556873 3.757081 9 C 3.148502 2.677702 2.022277 3.449453 4.038509 10 C 2.677799 2.878908 2.677695 2.777553 3.481077 11 C 2.022395 2.677792 3.148490 2.393457 2.459738 12 H 3.449367 2.777372 2.393311 4.023795 4.166620 13 H 4.038530 3.480964 2.459603 4.166750 5.002155 14 H 3.201096 3.574415 3.200988 2.923265 4.044924 15 H 2.459733 3.481068 4.038497 2.547684 2.635543 16 H 2.393451 2.777536 3.449432 3.107027 2.547684 6 7 8 9 10 6 H 0.000000 7 H 2.437197 0.000000 8 H 3.056213 1.801376 0.000000 9 C 3.201001 2.459606 2.393296 0.000000 10 C 3.574419 3.480960 2.777343 1.389309 0.000000 11 C 3.201093 4.038525 3.449333 2.413127 1.389352 12 H 2.923070 2.547564 3.106875 1.074039 2.127241 13 H 4.044791 2.635317 2.547546 1.075948 2.130087 14 H 4.424906 4.044778 2.923032 2.121247 1.075870 15 H 4.044917 5.002148 4.166584 3.378940 2.130113 16 H 2.923251 4.166738 4.023756 2.706230 2.127266 11 12 13 14 15 11 C 0.000000 12 H 2.706218 0.000000 13 H 3.378956 1.801374 0.000000 14 H 2.121262 3.056213 2.437182 0.000000 15 H 1.075948 3.757096 4.251589 2.437164 0.000000 16 H 1.074041 2.556884 3.757103 3.056216 1.801390 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.978168 1.206509 -0.256669 2 6 0 -1.412368 -0.000127 0.277933 3 6 0 -0.977926 -1.206619 -0.256691 4 1 0 -0.823850 1.278428 -1.317131 5 1 0 -1.302862 2.125692 0.198681 6 1 0 -1.804830 -0.000159 1.279667 7 1 0 -1.302459 -2.125901 0.198568 8 1 0 -0.823494 -1.278446 -1.317139 9 6 0 0.978102 -1.206484 0.256690 10 6 0 1.412367 0.000070 -0.277931 11 6 0 0.977993 1.206644 0.256669 12 1 0 0.823697 -1.278353 1.317141 13 1 0 1.302761 -2.125715 -0.198584 14 1 0 1.804824 0.000091 -1.279667 15 1 0 1.302554 2.125874 -0.198678 16 1 0 0.823658 1.278531 1.317130 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886688 4.0300779 2.4696673 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 231.7012260619 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) = -231.619320967 A.U. after 13 cycles Convg = 0.1908D-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 -0.000083424 0.000270040 0.000163217 2 6 0.000125280 -0.000037577 -0.000072272 3 6 -0.000090294 -0.000234823 0.000143297 4 1 -0.000037717 -0.000009710 -0.000131559 5 1 -0.000075249 -0.000027573 0.000039182 6 1 -0.000041465 0.000002306 0.000001513 7 1 -0.000072769 0.000027779 0.000040623 8 1 -0.000029124 0.000010267 -0.000135598 9 6 0.000090489 -0.000231796 -0.000142673 10 6 -0.000125413 -0.000038726 0.000070915 11 6 0.000083273 0.000269980 -0.000163190 12 1 0.000030133 0.000009141 0.000134879 13 1 0.000072811 0.000027398 -0.000040204 14 1 0.000041368 0.000001707 -0.000001466 15 1 0.000074867 -0.000027744 -0.000038843 16 1 0.000037234 -0.000010668 0.000132179 ------------------------------------------------------------------- Cartesian Forces: Max 0.000270040 RMS 0.000105540 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000189775 RMS 0.000074740 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 --- -0.04103 0.00901 0.01611 0.01726 0.01743 Eigenvalues --- 0.02043 0.02068 0.02111 0.02206 0.02462 Eigenvalues --- 0.02549 0.02561 0.02773 0.02839 0.03169 Eigenvalues --- 0.05368 0.09751 0.13067 0.13500 0.14139 Eigenvalues --- 0.14691 0.14846 0.15260 0.15320 0.15479 Eigenvalues --- 0.15622 0.15875 0.19020 0.32296 0.32500 Eigenvalues --- 0.32922 0.33141 0.33631 0.34671 0.35683 Eigenvalues --- 0.36481 0.36484 0.37597 0.43869 0.45362 Eigenvalues --- 0.45423 0.459051000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R5 R16 R19 R23 R6 1 0.37782 -0.37713 -0.21987 -0.21981 0.21967 R22 D13 D3 D5 D11 1 0.21964 0.15982 0.15978 0.15929 0.15927 RFO step: Lambda0=1.479316711D-09 Lambda=-3.32136879D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00117668 RMS(Int)= 0.00000083 Iteration 2 RMS(Cart)= 0.00000090 RMS(Int)= 0.00000042 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62550 -0.00019 0.00000 -0.00023 -0.00023 2.62526 R2 2.02965 0.00015 0.00000 0.00041 0.00041 2.03005 R3 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R4 5.06031 0.00001 0.00000 -0.00145 -0.00145 5.05886 R5 3.82177 0.00000 0.00000 -0.00314 -0.00314 3.81863 R6 4.64822 -0.00006 0.00000 -0.00490 -0.00490 4.64332 R7 4.52297 0.00001 0.00000 -0.00184 -0.00184 4.52112 R8 2.62542 -0.00016 0.00000 -0.00020 -0.00020 2.62521 R9 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R10 5.06012 0.00002 0.00000 -0.00137 -0.00137 5.05876 R11 5.06029 0.00001 0.00000 -0.00143 -0.00143 5.05886 R12 5.24847 -0.00005 0.00000 -0.00073 -0.00073 5.24775 R13 5.24878 -0.00006 0.00000 -0.00081 -0.00081 5.24798 R14 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R15 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R16 3.82155 0.00000 0.00000 -0.00298 -0.00298 3.81857 R17 5.06011 0.00002 0.00000 -0.00136 -0.00135 5.05875 R18 4.52270 0.00002 0.00000 -0.00166 -0.00166 4.52104 R19 4.64798 -0.00006 0.00000 -0.00478 -0.00478 4.64320 R20 5.24881 -0.00006 0.00000 -0.00083 -0.00083 5.24798 R21 4.52298 0.00001 0.00000 -0.00185 -0.00185 4.52113 R22 4.64823 -0.00006 0.00000 -0.00492 -0.00492 4.64331 R23 4.64798 -0.00006 0.00000 -0.00478 -0.00478 4.64320 R24 4.52267 0.00002 0.00000 -0.00164 -0.00164 4.52104 R25 5.24842 -0.00005 0.00000 -0.00069 -0.00069 5.24773 R26 2.62541 -0.00015 0.00000 -0.00020 -0.00020 2.62521 R27 2.02964 0.00014 0.00000 0.00041 0.00041 2.03005 R28 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R29 2.62549 -0.00019 0.00000 -0.00023 -0.00023 2.62526 R30 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R31 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R32 2.02964 0.00015 0.00000 0.00041 0.00041 2.03005 A1 2.07485 0.00002 0.00000 -0.00001 -0.00001 2.07484 A2 2.07692 0.00000 0.00000 0.00011 0.00011 2.07703 A3 1.98669 -0.00002 0.00000 -0.00004 -0.00004 1.98666 A4 2.10413 -0.00016 0.00000 -0.00115 -0.00115 2.10298 A5 2.06269 0.00007 0.00000 0.00017 0.00016 2.06286 A6 2.06274 0.00006 0.00000 0.00015 0.00014 2.06288 A7 2.07695 0.00000 0.00000 0.00010 0.00010 2.07706 A8 2.07485 0.00002 0.00000 -0.00001 -0.00001 2.07485 A9 1.98668 -0.00001 0.00000 -0.00003 -0.00003 1.98666 A10 2.07486 0.00002 0.00000 -0.00001 -0.00001 2.07485 A11 2.07695 0.00000 0.00000 0.00011 0.00011 2.07706 A12 1.98668 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A13 2.10413 -0.00016 0.00000 -0.00115 -0.00115 2.10298 A14 2.06273 0.00006 0.00000 0.00015 0.00015 2.06288 A15 2.06270 0.00007 0.00000 0.00016 0.00016 2.06286 A16 2.07693 0.00000 0.00000 0.00011 0.00011 2.07703 A17 2.07484 0.00002 0.00000 0.00000 0.00000 2.07484 A18 1.98670 -0.00002 0.00000 -0.00004 -0.00004 1.98666 D1 0.62320 0.00007 0.00000 0.00184 0.00184 0.62504 D2 -2.87047 -0.00003 0.00000 -0.00079 -0.00079 -2.87126 D3 -3.10421 0.00009 0.00000 0.00194 0.00194 -3.10227 D4 -0.31470 -0.00001 0.00000 -0.00069 -0.00069 -0.31539 D5 3.10428 -0.00008 0.00000 -0.00199 -0.00199 3.10229 D6 -0.62309 -0.00007 0.00000 -0.00187 -0.00187 -0.62496 D7 0.31477 0.00002 0.00000 0.00064 0.00064 0.31541 D8 2.87059 0.00003 0.00000 0.00076 0.00076 2.87135 D9 -0.62312 -0.00007 0.00000 -0.00185 -0.00185 -0.62496 D10 2.87058 0.00003 0.00000 0.00077 0.00077 2.87134 D11 3.10426 -0.00008 0.00000 -0.00197 -0.00197 3.10229 D12 0.31476 0.00002 0.00000 0.00064 0.00064 0.31541 D13 -3.10421 0.00009 0.00000 0.00193 0.00193 -3.10228 D14 0.62319 0.00007 0.00000 0.00184 0.00184 0.62503 D15 -0.31471 -0.00001 0.00000 -0.00068 -0.00068 -0.31539 D16 -2.87049 -0.00003 0.00000 -0.00078 -0.00078 -2.87127 Item Value Threshold Converged? Maximum Force 0.000190 0.000450 YES RMS Force 0.000075 0.000300 YES Maximum Displacement 0.003992 0.001800 NO RMS Displacement 0.001177 0.001200 YES Predicted change in Energy=-1.659554D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983259 -1.205464 -0.235527 2 6 0 1.406310 0.000928 0.308170 3 6 0 0.981715 1.206668 -0.235701 4 1 0 0.852036 -1.277491 -1.299305 5 1 0 1.297343 -2.124858 0.226948 6 1 0 1.776170 0.001229 1.318451 7 1 0 1.294616 2.126552 0.226604 8 1 0 0.850323 1.278349 -1.299479 9 6 0 -0.983263 1.205458 0.235568 10 6 0 -1.406339 -0.000873 -0.308175 11 6 0 -0.981775 -1.206675 0.235650 12 1 0 -0.851966 1.277423 1.299339 13 1 0 -1.297319 2.124898 -0.226837 14 1 0 -1.776202 -0.001142 -1.318455 15 1 0 -1.294706 -2.126512 -0.226725 16 1 0 -0.850456 -1.278421 1.299435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389230 0.000000 3 C 2.412132 1.389203 0.000000 4 H 1.074258 2.127334 2.705386 0.000000 5 H 1.076019 2.130127 3.378274 1.801604 0.000000 6 H 2.121240 1.075855 2.121233 3.056434 2.437396 7 H 3.378289 2.130119 1.076020 3.756565 4.251411 8 H 2.705364 2.127313 1.074256 2.555840 3.756544 9 C 3.146694 2.676980 2.020701 3.448071 4.036365 10 C 2.677032 2.879389 2.676978 2.777112 3.479593 11 C 2.020734 2.677034 3.146695 2.392480 2.457135 12 H 3.447984 2.776988 2.392433 4.022954 4.164741 13 H 4.036387 3.479524 2.457076 4.164872 4.999862 14 H 3.199648 3.574114 3.199572 2.921826 4.042909 15 H 2.457140 3.479598 4.036368 2.545539 2.631452 16 H 2.392476 2.777109 3.448066 3.106755 2.545530 6 7 8 9 10 6 H 0.000000 7 H 2.437421 0.000000 8 H 3.056433 1.801603 0.000000 9 C 3.199574 2.457076 2.392429 0.000000 10 C 3.574113 3.479523 2.776980 1.389203 0.000000 11 C 3.199649 4.036389 3.447977 2.412134 1.389230 12 H 2.921667 2.545504 3.106709 1.074256 2.127316 13 H 4.042799 2.631299 2.545500 1.076020 2.130118 14 H 4.424096 4.042797 2.921658 2.121232 1.075855 15 H 4.042912 4.999865 4.164736 3.378275 2.130127 16 H 2.921820 4.164870 4.022943 2.705385 2.127333 11 12 13 14 15 11 C 0.000000 12 H 2.705371 0.000000 13 H 3.378290 1.801602 0.000000 14 H 2.121241 3.056434 2.437417 0.000000 15 H 1.076019 3.756550 4.251411 2.437398 0.000000 16 H 1.074258 2.555845 3.756564 3.056434 1.801605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977196 1.206074 -0.256776 2 6 0 -1.412660 -0.000024 0.277694 3 6 0 -0.977162 -1.206059 -0.256822 4 1 0 -0.822958 1.277962 -1.317471 5 1 0 -1.300628 2.125689 0.198763 6 1 0 -1.804278 -0.000040 1.279741 7 1 0 -1.300563 -2.125722 0.198645 8 1 0 -0.822845 -1.277878 -1.317508 9 6 0 0.977167 -1.206056 0.256822 10 6 0 1.412658 -0.000019 -0.277694 11 6 0 0.977192 1.206078 0.256776 12 1 0 0.822855 -1.277882 1.317509 13 1 0 1.300571 -2.125716 -0.198649 14 1 0 1.804278 -0.000035 -1.279741 15 1 0 1.300625 2.125695 -0.198760 16 1 0 0.822949 1.277963 1.317471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911898 4.0329208 2.4715618 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 231.7569790143 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) = -231.619322391 A.U. after 8 cycles Convg = 0.5296D-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 -0.000018869 -0.000069854 0.000026513 2 6 -0.000054432 -0.000017308 0.000002156 3 6 -0.000016276 0.000086408 0.000020195 4 1 0.000004622 -0.000000169 0.000018231 5 1 0.000006919 0.000011118 -0.000030933 6 1 0.000004240 0.000001350 -0.000007526 7 1 0.000008362 -0.000012417 -0.000030760 8 1 0.000007420 0.000000670 0.000016303 9 6 0.000016120 0.000086680 -0.000020209 10 6 0.000053843 -0.000017315 -0.000001809 11 6 0.000019235 -0.000068348 -0.000026465 12 1 -0.000007145 0.000000147 -0.000016629 13 1 -0.000008325 -0.000012543 0.000030731 14 1 -0.000004114 0.000001173 0.000007586 15 1 -0.000006704 0.000010813 0.000030673 16 1 -0.000004896 -0.000000406 -0.000018058 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086680 RMS 0.000029065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059572 RMS 0.000022773 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 --- -0.04102 0.00533 0.01611 0.01726 0.01743 Eigenvalues --- 0.02068 0.02098 0.02111 0.02206 0.02464 Eigenvalues --- 0.02559 0.02582 0.02773 0.02839 0.03424 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 0.19249 0.32304 0.32503 Eigenvalues --- 0.32925 0.33137 0.33772 0.34673 0.35682 Eigenvalues --- 0.36481 0.36484 0.37595 0.43876 0.45357 Eigenvalues --- 0.45664 0.458931000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R5 R16 R19 R23 R6 1 0.37799 -0.37704 -0.22006 -0.22000 0.21945 R22 D13 D3 D5 D11 1 0.21940 0.16009 0.16005 0.15897 0.15894 RFO step: Lambda0=1.007335534D-11 Lambda=-2.70731219D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026504 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 2.62526 0.00005 0.00000 0.00015 0.00015 2.62541 R2 2.03005 -0.00002 0.00000 -0.00007 -0.00007 2.02999 R3 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R4 5.05886 -0.00002 0.00000 -0.00110 -0.00110 5.05776 R5 3.81863 -0.00002 0.00000 -0.00146 -0.00146 3.81717 R6 4.64332 0.00000 0.00000 -0.00060 -0.00060 4.64272 R7 4.52112 -0.00001 0.00000 -0.00102 -0.00102 4.52011 R8 2.62521 0.00006 0.00000 0.00019 0.00019 2.62540 R9 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R10 5.05876 -0.00001 0.00000 -0.00103 -0.00103 5.05773 R11 5.05886 -0.00002 0.00000 -0.00111 -0.00111 5.05775 R12 5.24775 0.00001 0.00000 -0.00064 -0.00064 5.24711 R13 5.24798 0.00001 0.00000 -0.00079 -0.00079 5.24719 R14 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R15 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R16 3.81857 -0.00002 0.00000 -0.00145 -0.00145 3.81712 R17 5.05875 -0.00001 0.00000 -0.00103 -0.00103 5.05772 R18 4.52104 -0.00001 0.00000 -0.00104 -0.00104 4.52000 R19 4.64320 0.00001 0.00000 -0.00051 -0.00051 4.64269 R20 5.24798 0.00001 0.00000 -0.00079 -0.00079 5.24719 R21 4.52113 -0.00001 0.00000 -0.00103 -0.00103 4.52010 R22 4.64331 0.00000 0.00000 -0.00058 -0.00058 4.64273 R23 4.64320 0.00001 0.00000 -0.00051 -0.00051 4.64269 R24 4.52104 -0.00001 0.00000 -0.00103 -0.00103 4.52000 R25 5.24773 0.00001 0.00000 -0.00062 -0.00062 5.24711 R26 2.62521 0.00006 0.00000 0.00018 0.00018 2.62540 R27 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R28 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03328 R29 2.62526 0.00005 0.00000 0.00015 0.00015 2.62541 R30 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R31 2.03338 -0.00002 0.00000 -0.00009 -0.00009 2.03329 R32 2.03005 -0.00002 0.00000 -0.00007 -0.00007 2.02999 A1 2.07484 -0.00002 0.00000 -0.00019 -0.00019 2.07465 A2 2.07703 0.00002 0.00000 0.00001 0.00001 2.07705 A3 1.98666 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A4 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A5 2.06286 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A6 2.06288 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A7 2.07706 0.00002 0.00000 -0.00001 -0.00001 2.07705 A8 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A9 1.98666 -0.00001 0.00000 -0.00022 -0.00022 1.98644 A10 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A11 2.07706 0.00002 0.00000 0.00000 0.00000 2.07705 A12 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A13 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A14 2.06288 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A15 2.06286 -0.00002 0.00000 -0.00007 -0.00007 2.06279 A16 2.07703 0.00002 0.00000 0.00001 0.00001 2.07705 A17 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A18 1.98666 -0.00001 0.00000 -0.00021 -0.00022 1.98644 D1 0.62504 -0.00001 0.00000 0.00031 0.00031 0.62535 D2 -2.87126 0.00001 0.00000 0.00047 0.00047 -2.87080 D3 -3.10227 -0.00003 0.00000 -0.00047 -0.00047 -3.10274 D4 -0.31539 0.00000 0.00000 -0.00031 -0.00031 -0.31570 D5 3.10229 0.00003 0.00000 0.00047 0.00047 3.10276 D6 -0.62496 0.00002 0.00000 -0.00037 -0.00037 -0.62533 D7 0.31541 0.00000 0.00000 0.00031 0.00031 0.31573 D8 2.87135 -0.00001 0.00000 -0.00053 -0.00053 2.87082 D9 -0.62496 0.00002 0.00000 -0.00036 -0.00036 -0.62533 D10 2.87134 -0.00001 0.00000 -0.00052 -0.00052 2.87083 D11 3.10229 0.00003 0.00000 0.00047 0.00047 3.10276 D12 0.31541 0.00000 0.00000 0.00032 0.00032 0.31573 D13 -3.10228 -0.00003 0.00000 -0.00046 -0.00046 -3.10273 D14 0.62503 -0.00001 0.00000 0.00032 0.00032 0.62535 D15 -0.31539 0.00000 0.00000 -0.00031 -0.00031 -0.31570 D16 -2.87127 0.00001 0.00000 0.00047 0.00047 -2.87080 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000700 0.001800 YES RMS Displacement 0.000265 0.001200 YES Predicted change in Energy=-1.353458D-07 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,5) 1.076 -DE/DX = 0.0 ! ! R4 R(1,10) 2.677 -DE/DX = 0.0 ! ! R5 R(1,11) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4571 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3925 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3892 -DE/DX = 0.0001 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.677 -DE/DX = 0.0 ! ! R11 R(2,11) 2.677 -DE/DX = 0.0 ! ! R12 R(2,12) 2.777 -DE/DX = 0.0 ! ! R13 R(2,16) 2.7771 -DE/DX = 0.0 ! ! R14 R(3,7) 1.076 -DE/DX = 0.0 ! ! R15 R(3,8) 1.0743 -DE/DX = 0.0 ! ! R16 R(3,9) 2.0207 -DE/DX = 0.0 ! ! R17 R(3,10) 2.677 -DE/DX = 0.0 ! ! R18 R(3,12) 2.3924 -DE/DX = 0.0 ! ! R19 R(3,13) 2.4571 -DE/DX = 0.0 ! ! R20 R(4,10) 2.7771 -DE/DX = 0.0 ! ! R21 R(4,11) 2.3925 -DE/DX = 0.0 ! ! R22 R(5,11) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,9) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,9) 2.3924 -DE/DX = 0.0 ! ! R25 R(8,10) 2.777 -DE/DX = 0.0 ! ! R26 R(9,10) 1.3892 -DE/DX = 0.0001 ! ! R27 R(9,12) 1.0743 -DE/DX = 0.0 ! ! R28 R(9,13) 1.076 -DE/DX = 0.0 ! ! R29 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R30 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(11,15) 1.076 -DE/DX = 0.0 ! ! R32 R(11,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8795 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0052 -DE/DX = 0.0 ! ! A3 A(4,1,5) 113.827 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4917 -DE/DX = 0.0001 ! ! A5 A(1,2,6) 118.193 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.1946 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0067 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.88 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.8269 -DE/DX = 0.0 ! ! A10 A(10,9,12) 118.8802 -DE/DX = 0.0 ! ! A11 A(10,9,13) 119.0066 -DE/DX = 0.0 ! ! A12 A(12,9,13) 113.8268 -DE/DX = 0.0 ! ! A13 A(9,10,11) 120.4918 -DE/DX = 0.0001 ! ! A14 A(9,10,14) 118.1945 -DE/DX = 0.0 ! ! A15 A(11,10,14) 118.1931 -DE/DX = 0.0 ! ! A16 A(10,11,15) 119.0053 -DE/DX = 0.0 ! ! A17 A(10,11,16) 118.8794 -DE/DX = 0.0 ! ! A18 A(15,11,16) 113.8271 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 35.8122 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -164.5113 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -177.747 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -18.0704 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) 177.7481 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -35.8074 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 18.0719 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 164.5163 -DE/DX = 0.0 ! ! D9 D(12,9,10,11) -35.8077 -DE/DX = 0.0 ! ! D10 D(12,9,10,14) 164.5158 -DE/DX = 0.0 ! ! D11 D(13,9,10,11) 177.748 -DE/DX = 0.0 ! ! D12 D(13,9,10,14) 18.0715 -DE/DX = 0.0 ! ! D13 D(9,10,11,15) -177.7474 -DE/DX = 0.0 ! ! D14 D(9,10,11,16) 35.8117 -DE/DX = 0.0 ! ! D15 D(14,10,11,15) -18.0706 -DE/DX = 0.0 ! ! D16 D(14,10,11,16) -164.5115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983259 -1.205464 -0.235527 2 6 0 1.406310 0.000928 0.308170 3 6 0 0.981715 1.206668 -0.235701 4 1 0 0.852036 -1.277491 -1.299305 5 1 0 1.297343 -2.124858 0.226948 6 1 0 1.776170 0.001229 1.318451 7 1 0 1.294616 2.126552 0.226604 8 1 0 0.850323 1.278349 -1.299479 9 6 0 -0.983263 1.205458 0.235568 10 6 0 -1.406339 -0.000873 -0.308175 11 6 0 -0.981775 -1.206675 0.235650 12 1 0 -0.851966 1.277423 1.299339 13 1 0 -1.297319 2.124898 -0.226837 14 1 0 -1.776202 -0.001142 -1.318455 15 1 0 -1.294706 -2.126512 -0.226725 16 1 0 -0.850456 -1.278421 1.299435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389230 0.000000 3 C 2.412132 1.389203 0.000000 4 H 1.074258 2.127334 2.705386 0.000000 5 H 1.076019 2.130127 3.378274 1.801604 0.000000 6 H 2.121240 1.075855 2.121233 3.056434 2.437396 7 H 3.378289 2.130119 1.076020 3.756565 4.251411 8 H 2.705364 2.127313 1.074256 2.555840 3.756544 9 C 3.146694 2.676980 2.020701 3.448071 4.036365 10 C 2.677032 2.879389 2.676978 2.777112 3.479593 11 C 2.020734 2.677034 3.146695 2.392480 2.457135 12 H 3.447984 2.776988 2.392433 4.022954 4.164741 13 H 4.036387 3.479524 2.457076 4.164872 4.999862 14 H 3.199648 3.574114 3.199572 2.921826 4.042909 15 H 2.457140 3.479598 4.036368 2.545539 2.631452 16 H 2.392476 2.777109 3.448066 3.106755 2.545530 6 7 8 9 10 6 H 0.000000 7 H 2.437421 0.000000 8 H 3.056433 1.801603 0.000000 9 C 3.199574 2.457076 2.392429 0.000000 10 C 3.574113 3.479523 2.776980 1.389203 0.000000 11 C 3.199649 4.036389 3.447977 2.412134 1.389230 12 H 2.921667 2.545504 3.106709 1.074256 2.127316 13 H 4.042799 2.631299 2.545500 1.076020 2.130118 14 H 4.424096 4.042797 2.921658 2.121232 1.075855 15 H 4.042912 4.999865 4.164736 3.378275 2.130127 16 H 2.921820 4.164870 4.022943 2.705385 2.127333 11 12 13 14 15 11 C 0.000000 12 H 2.705371 0.000000 13 H 3.378290 1.801602 0.000000 14 H 2.121241 3.056434 2.437417 0.000000 15 H 1.076019 3.756550 4.251411 2.437398 0.000000 16 H 1.074258 2.555845 3.756564 3.056434 1.801605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977196 1.206074 -0.256776 2 6 0 -1.412660 -0.000024 0.277694 3 6 0 -0.977162 -1.206059 -0.256822 4 1 0 -0.822958 1.277962 -1.317471 5 1 0 -1.300628 2.125689 0.198763 6 1 0 -1.804278 -0.000040 1.279741 7 1 0 -1.300563 -2.125722 0.198645 8 1 0 -0.822845 -1.277878 -1.317508 9 6 0 0.977167 -1.206056 0.256822 10 6 0 1.412658 -0.000019 -0.277694 11 6 0 0.977192 1.206078 0.256776 12 1 0 0.822855 -1.277882 1.317509 13 1 0 1.300571 -2.125716 -0.198649 14 1 0 1.804278 -0.000035 -1.279741 15 1 0 1.300625 2.125695 -0.198760 16 1 0 0.822949 1.277963 1.317471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911898 4.0329208 2.4715618 ********************************************************************** 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 -- 0.14420 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373072 0.438439 -0.112912 0.397084 0.387643 -0.042371 2 C 0.438439 5.303674 0.438442 -0.049728 -0.044494 0.407697 3 C -0.112912 0.438442 5.373114 0.000555 0.003388 -0.042372 4 H 0.397084 -0.049728 0.000555 0.474367 -0.024065 0.002274 5 H 0.387643 -0.044494 0.003388 -0.024065 0.471785 -0.002378 6 H -0.042371 0.407697 -0.042372 0.002274 -0.002378 0.468710 7 H 0.003388 -0.044493 0.387644 -0.000042 -0.000062 -0.002378 8 H 0.000555 -0.049729 0.397088 0.001855 -0.000042 0.002274 9 C -0.018474 -0.055768 0.093327 0.000461 0.000187 0.000216 10 C -0.055758 -0.052594 -0.055768 -0.006379 0.001082 0.000010 11 C 0.093351 -0.055758 -0.018473 -0.020983 -0.010559 0.000217 12 H 0.000461 -0.006381 -0.020987 -0.000005 -0.000011 0.000398 13 H 0.000187 0.001082 -0.010561 -0.000011 0.000000 -0.000016 14 H 0.000216 0.000010 0.000216 0.000397 -0.000016 0.000004 15 H -0.010559 0.001082 0.000187 -0.000563 -0.000292 -0.000016 16 H -0.020984 -0.006379 0.000461 0.000958 -0.000563 0.000397 7 8 9 10 11 12 1 C 0.003388 0.000555 -0.018474 -0.055758 0.093351 0.000461 2 C -0.044493 -0.049729 -0.055768 -0.052594 -0.055758 -0.006381 3 C 0.387644 0.397088 0.093327 -0.055768 -0.018473 -0.020987 4 H -0.000042 0.001855 0.000461 -0.006379 -0.020983 -0.000005 5 H -0.000062 -0.000042 0.000187 0.001082 -0.010559 -0.000011 6 H -0.002378 0.002274 0.000216 0.000010 0.000217 0.000398 7 H 0.471778 -0.024064 -0.010561 0.001082 0.000187 -0.000563 8 H -0.024064 0.474363 -0.020987 -0.006381 0.000461 0.000958 9 C -0.010561 -0.020987 5.373114 0.438442 -0.112912 0.397087 10 C 0.001082 -0.006381 0.438442 5.303674 0.438439 -0.049729 11 C 0.000187 0.000461 -0.112912 0.438439 5.373072 0.000555 12 H -0.000563 0.000958 0.397087 -0.049729 0.000555 0.474363 13 H -0.000292 -0.000563 0.387644 -0.044493 0.003388 -0.024065 14 H -0.000016 0.000398 -0.042372 0.407697 -0.042371 0.002274 15 H 0.000000 -0.000011 0.003388 -0.044494 0.387643 -0.000042 16 H -0.000011 -0.000005 0.000555 -0.049729 0.397084 0.001855 13 14 15 16 1 C 0.000187 0.000216 -0.010559 -0.020984 2 C 0.001082 0.000010 0.001082 -0.006379 3 C -0.010561 0.000216 0.000187 0.000461 4 H -0.000011 0.000397 -0.000563 0.000958 5 H 0.000000 -0.000016 -0.000292 -0.000563 6 H -0.000016 0.000004 -0.000016 0.000397 7 H -0.000292 -0.000016 0.000000 -0.000011 8 H -0.000563 0.000398 -0.000011 -0.000005 9 C 0.387644 -0.042372 0.003388 0.000555 10 C -0.044493 0.407697 -0.044494 -0.049729 11 C 0.003388 -0.042371 0.387643 0.397084 12 H -0.024065 0.002274 -0.000042 0.001855 13 H 0.471779 -0.002378 -0.000062 -0.000042 14 H -0.002378 0.468710 -0.002378 0.002274 15 H -0.000062 -0.002378 0.471784 -0.024065 16 H -0.000042 0.002274 -0.024065 0.474367 Mulliken atomic charges: 1 1 C -0.433340 2 C -0.225101 3 C -0.433349 4 H 0.223825 5 H 0.218397 6 H 0.207336 7 H 0.218402 8 H 0.223831 9 C -0.433350 10 C -0.225101 11 C -0.433341 12 H 0.223830 13 H 0.218402 14 H 0.207336 15 H 0.218397 16 H 0.223826 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 2 C -0.017765 3 C 0.008883 9 C 0.008882 10 C -0.017764 11 C 0.008882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 Electronic spatial extent (au): = 569.9021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0000 XZ= -2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0000 XZ= -2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7224 YYYY= -308.1910 ZZZZ= -86.4995 XXXY= 0.0000 XXXZ= -13.2388 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.6559 ZZZY= 0.0000 XXYY= -111.4998 XXZZ= -73.4723 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= -4.0288 ZZXY= 0.0000 N-N= 2.317569790143D+02 E-N=-1.001854745226D+03 KE= 2.312267095538D+02 1|1|UNPC-LOFTUS-PC|FTS|RHF|3-21G|C6H10|CHRISTIAN LOFTUS|13-Dec-2010|0| |# opt=(ts,modredundant,noeigen) freq hf/3-21g geom=connectivity||chai roptfrozen2||0,1|C,0.9832594222,-1.2054640288,-0.2355265528|C,1.406309 8307,0.0009279877,0.3081699674|C,0.9817147132,1.206667697,-0.235700864 7|H,0.8520359299,-1.2774908624,-1.2993045069|H,1.2973426027,-2.1248584 931,0.2269484667|H,1.776170434,0.0012290923,1.3184505375|H,1.294615534 3,2.126551816,0.2266036927|H,0.8503226062,1.2783487648,-1.2994787548|C ,-0.9832625552,1.2054581629,0.2355684376|C,-1.4063394865,-0.0008728305 ,-0.3081746309|C,-0.9817747341,-1.2066754069,0.2356497321|H,-0.8519655 248,1.2774232485,1.2993393323|H,-1.2973191216,2.1248977126,-0.22683736 85|H,-1.7762015866,-0.0011423329,-1.3184548137|H,-1.2947061311,-2.1265 124983,-0.2267247146|H,-0.8504564232,-1.2784211488,1.2994347706||Versi on=IA32W-G09RevA.02|State=1-A|HF=-231.6193224|RMSD=5.296e-009|RMSF=2.9 06e-005|Dipole=-0.0000034,0.0000356,-0.0000004|Quadrupole=-4.0864621,2 .4695489,1.6169131,-0.0040415,1.3842256,0.0008265|PG=C01 [X(C6H10)]||@ DEFINE YOUR TERMS, YOU WILL PERMIT ME AGAIN TO SAY, OR WE SHALL NEVER UNDERSTAND ONE ANOTHER. -- VOLTAIRE Job cpu time: 0 days 0 hours 0 minutes 39.0 seconds. File lengths (MBytes): RWF= 5 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 13 18:02:41 2010. Link1: Proceeding to internal job step number 2. -------------------------------------------------------------- #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq -------------------------------------------------------------- 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1/1,3; 2/9=110,12=2,40=1/2; 3/5=5,11=1,14=-4,16=1,25=1,30=1,70=2,71=2,116=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 10/13=10,15=4/2; 11/6=3,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=2,8=2,9=2,10=2,18=1,28=1/1; 7/8=1,10=1,25=1/1,2,3,16; 1/5=1,10=4,11=1,18=20,30=1/3; 99//99; --------------- chairoptfrozen2 --------------- Redundant internal coordinates taken from checkpoint file: C:\Users\Christian Loftus\My Dropbox\Windows\Yr 3 Comp Lab\Module 3\Gaussian\Transition\chairtsoptfrozen2.chk Charge = 0 Multiplicity = 1 C,0,0.9832594222,-1.2054640288,-0.2355265528 C,0,1.4063098307,0.0009279877,0.3081699674 C,0,0.9817147132,1.206667697,-0.2357008647 H,0,0.8520359299,-1.2774908624,-1.2993045069 H,0,1.2973426027,-2.1248584931,0.2269484667 H,0,1.776170434,0.0012290923,1.3184505375 H,0,1.2946155343,2.126551816,0.2266036927 H,0,0.8503226062,1.2783487648,-1.2994787548 C,0,-0.9832625552,1.2054581629,0.2355684376 C,0,-1.4063394865,-0.0008728305,-0.3081746309 C,0,-0.9817747341,-1.2066754069,0.2356497321 H,0,-0.8519655248,1.2774232485,1.2993393323 H,0,-1.2973191216,2.1248977126,-0.2268373685 H,0,-1.7762015866,-0.0011423329,-1.3184548137 H,0,-1.2947061311,-2.1265124983,-0.2267247146 H,0,-0.8504564232,-1.2784211488,1.2994347706 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 calculate D2E/DX2 analytically ! ! R2 R(1,4) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,5) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,10) 2.677 calculate D2E/DX2 analytically ! ! R5 R(1,11) 2.0207 calculate D2E/DX2 analytically ! ! R6 R(1,15) 2.4571 calculate D2E/DX2 analytically ! ! R7 R(1,16) 2.3925 calculate D2E/DX2 analytically ! ! R8 R(2,3) 1.3892 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.0759 calculate D2E/DX2 analytically ! ! R10 R(2,9) 2.677 calculate D2E/DX2 analytically ! ! R11 R(2,11) 2.677 calculate D2E/DX2 analytically ! ! R12 R(2,12) 2.777 calculate D2E/DX2 analytically ! ! R13 R(2,16) 2.7771 calculate D2E/DX2 analytically ! ! R14 R(3,7) 1.076 calculate D2E/DX2 analytically ! ! R15 R(3,8) 1.0743 calculate D2E/DX2 analytically ! ! R16 R(3,9) 2.0207 calculate D2E/DX2 analytically ! ! R17 R(3,10) 2.677 calculate D2E/DX2 analytically ! ! R18 R(3,12) 2.3924 calculate D2E/DX2 analytically ! ! R19 R(3,13) 2.4571 calculate D2E/DX2 analytically ! ! R20 R(4,10) 2.7771 calculate D2E/DX2 analytically ! ! R21 R(4,11) 2.3925 calculate D2E/DX2 analytically ! ! R22 R(5,11) 2.4571 calculate D2E/DX2 analytically ! ! R23 R(7,9) 2.4571 calculate D2E/DX2 analytically ! ! R24 R(8,9) 2.3924 calculate D2E/DX2 analytically ! ! R25 R(8,10) 2.777 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.3892 calculate D2E/DX2 analytically ! ! R27 R(9,12) 1.0743 calculate D2E/DX2 analytically ! ! R28 R(9,13) 1.076 calculate D2E/DX2 analytically ! ! R29 R(10,11) 1.3892 calculate D2E/DX2 analytically ! ! R30 R(10,14) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(11,15) 1.076 calculate D2E/DX2 analytically ! ! R32 R(11,16) 1.0743 calculate D2E/DX2 analytically ! ! A1 A(2,1,4) 118.8795 calculate D2E/DX2 analytically ! ! A2 A(2,1,5) 119.0052 calculate D2E/DX2 analytically ! ! A3 A(4,1,5) 113.827 calculate D2E/DX2 analytically ! ! A4 A(1,2,3) 120.4917 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 118.193 calculate D2E/DX2 analytically ! ! A6 A(3,2,6) 118.1946 calculate D2E/DX2 analytically ! ! A7 A(2,3,7) 119.0067 calculate D2E/DX2 analytically ! ! A8 A(2,3,8) 118.88 calculate D2E/DX2 analytically ! ! A9 A(7,3,8) 113.8269 calculate D2E/DX2 analytically ! ! A10 A(10,9,12) 118.8802 calculate D2E/DX2 analytically ! ! A11 A(10,9,13) 119.0066 calculate D2E/DX2 analytically ! ! A12 A(12,9,13) 113.8268 calculate D2E/DX2 analytically ! ! A13 A(9,10,11) 120.4918 calculate D2E/DX2 analytically ! ! A14 A(9,10,14) 118.1945 calculate D2E/DX2 analytically ! ! A15 A(11,10,14) 118.1931 calculate D2E/DX2 analytically ! ! A16 A(10,11,15) 119.0053 calculate D2E/DX2 analytically ! ! A17 A(10,11,16) 118.8794 calculate D2E/DX2 analytically ! ! A18 A(15,11,16) 113.8271 calculate D2E/DX2 analytically ! ! D1 D(4,1,2,3) 35.8122 calculate D2E/DX2 analytically ! ! D2 D(4,1,2,6) -164.5113 calculate D2E/DX2 analytically ! ! D3 D(5,1,2,3) -177.747 calculate D2E/DX2 analytically ! ! D4 D(5,1,2,6) -18.0704 calculate D2E/DX2 analytically ! ! D5 D(1,2,3,7) 177.7481 calculate D2E/DX2 analytically ! ! D6 D(1,2,3,8) -35.8074 calculate D2E/DX2 analytically ! ! D7 D(6,2,3,7) 18.0719 calculate D2E/DX2 analytically ! ! D8 D(6,2,3,8) 164.5163 calculate D2E/DX2 analytically ! ! D9 D(12,9,10,11) -35.8077 calculate D2E/DX2 analytically ! ! D10 D(12,9,10,14) 164.5158 calculate D2E/DX2 analytically ! ! D11 D(13,9,10,11) 177.748 calculate D2E/DX2 analytically ! ! D12 D(13,9,10,14) 18.0715 calculate D2E/DX2 analytically ! ! D13 D(9,10,11,15) -177.7474 calculate D2E/DX2 analytically ! ! D14 D(9,10,11,16) 35.8117 calculate D2E/DX2 analytically ! ! D15 D(14,10,11,15) -18.0706 calculate D2E/DX2 analytically ! ! D16 D(14,10,11,16) -164.5115 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. Search for a saddle point of order 1. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 0.983259 -1.205464 -0.235527 2 6 0 1.406310 0.000928 0.308170 3 6 0 0.981715 1.206668 -0.235701 4 1 0 0.852036 -1.277491 -1.299305 5 1 0 1.297343 -2.124858 0.226948 6 1 0 1.776170 0.001229 1.318451 7 1 0 1.294616 2.126552 0.226604 8 1 0 0.850323 1.278349 -1.299479 9 6 0 -0.983263 1.205458 0.235568 10 6 0 -1.406339 -0.000873 -0.308175 11 6 0 -0.981775 -1.206675 0.235650 12 1 0 -0.851966 1.277423 1.299339 13 1 0 -1.297319 2.124898 -0.226837 14 1 0 -1.776202 -0.001142 -1.318455 15 1 0 -1.294706 -2.126512 -0.226725 16 1 0 -0.850456 -1.278421 1.299435 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389230 0.000000 3 C 2.412132 1.389203 0.000000 4 H 1.074258 2.127334 2.705386 0.000000 5 H 1.076019 2.130127 3.378274 1.801604 0.000000 6 H 2.121240 1.075855 2.121233 3.056434 2.437396 7 H 3.378289 2.130119 1.076020 3.756565 4.251411 8 H 2.705364 2.127313 1.074256 2.555840 3.756544 9 C 3.146694 2.676980 2.020701 3.448071 4.036365 10 C 2.677032 2.879389 2.676978 2.777112 3.479593 11 C 2.020734 2.677034 3.146695 2.392480 2.457135 12 H 3.447984 2.776988 2.392433 4.022954 4.164741 13 H 4.036387 3.479524 2.457076 4.164872 4.999862 14 H 3.199648 3.574114 3.199572 2.921826 4.042909 15 H 2.457140 3.479598 4.036368 2.545539 2.631452 16 H 2.392476 2.777109 3.448066 3.106755 2.545530 6 7 8 9 10 6 H 0.000000 7 H 2.437421 0.000000 8 H 3.056433 1.801603 0.000000 9 C 3.199574 2.457076 2.392429 0.000000 10 C 3.574113 3.479523 2.776980 1.389203 0.000000 11 C 3.199649 4.036389 3.447977 2.412134 1.389230 12 H 2.921667 2.545504 3.106709 1.074256 2.127316 13 H 4.042799 2.631299 2.545500 1.076020 2.130118 14 H 4.424096 4.042797 2.921658 2.121232 1.075855 15 H 4.042912 4.999865 4.164736 3.378275 2.130127 16 H 2.921820 4.164870 4.022943 2.705385 2.127333 11 12 13 14 15 11 C 0.000000 12 H 2.705371 0.000000 13 H 3.378290 1.801602 0.000000 14 H 2.121241 3.056434 2.437417 0.000000 15 H 1.076019 3.756550 4.251411 2.437398 0.000000 16 H 1.074258 2.555845 3.756564 3.056434 1.801605 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 NOp 1 Largest Abelian subgroup C1 NOp 1 Largest concise Abelian subgroup C1 NOp 1 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.977196 1.206074 -0.256776 2 6 0 -1.412660 -0.000024 0.277694 3 6 0 -0.977162 -1.206059 -0.256822 4 1 0 -0.822958 1.277962 -1.317471 5 1 0 -1.300628 2.125689 0.198763 6 1 0 -1.804278 -0.000040 1.279741 7 1 0 -1.300563 -2.125722 0.198645 8 1 0 -0.822845 -1.277878 -1.317508 9 6 0 0.977167 -1.206056 0.256822 10 6 0 1.412658 -0.000019 -0.277694 11 6 0 0.977192 1.206078 0.256776 12 1 0 0.822855 -1.277882 1.317509 13 1 0 1.300571 -2.125716 -0.198649 14 1 0 1.804278 -0.000035 -1.279741 15 1 0 1.300625 2.125695 -0.198760 16 1 0 0.822949 1.277963 1.317471 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911898 4.0329208 2.4715618 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 231.7569790143 Hartrees. NAtoms= 16 NActive= 16 NUniq= 16 SFac= 7.50D-01 NAtFMM= 80 NAOKFM=F Big=F One-electron integrals computed using PRISM. NBasis= 74 RedAO= T NBF= 74 NBsUse= 74 1.00D-06 NBFU= 74 Initial guess read from the checkpoint file: C:\Users\Christian Loftus\My Dropb ox\Windows\Yr 3 Comp Lab\Module 3\Gaussian\Transition\chairtsoptfrozen2.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) = -231.619322391 A.U. after 1 cycles Convg = 0.1720D-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= 4.84D-12 6.80D-07. 2 vectors produced by pass 9 Test12= 3.91D-14 3.33D-08 XBig12= 1.28D-13 1.18D-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= 3.78D-03 1.73D-02. 45 vectors produced by pass 2 Test12= 2.30D-15 1.96D-09 XBig12= 3.82D-05 2.01D-03. 45 vectors produced by pass 3 Test12= 2.30D-15 1.96D-09 XBig12= 2.71D-07 9.28D-05. 45 vectors produced by pass 4 Test12= 2.30D-15 1.96D-09 XBig12= 1.31D-09 6.99D-06. 45 vectors produced by pass 5 Test12= 2.30D-15 1.96D-09 XBig12= 7.13D-12 5.57D-07. 28 vectors produced by pass 6 Test12= 2.30D-15 1.96D-09 XBig12= 2.72D-14 2.89D-08. Inverted reduced A of dimension 298 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 -- 0.14420 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09162 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26119 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62748 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00051 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373072 0.438439 -0.112912 0.397084 0.387643 -0.042371 2 C 0.438439 5.303674 0.438442 -0.049728 -0.044494 0.407697 3 C -0.112912 0.438442 5.373114 0.000555 0.003388 -0.042372 4 H 0.397084 -0.049728 0.000555 0.474367 -0.024065 0.002274 5 H 0.387643 -0.044494 0.003388 -0.024065 0.471785 -0.002378 6 H -0.042371 0.407697 -0.042372 0.002274 -0.002378 0.468710 7 H 0.003388 -0.044493 0.387644 -0.000042 -0.000062 -0.002378 8 H 0.000555 -0.049729 0.397088 0.001855 -0.000042 0.002274 9 C -0.018474 -0.055768 0.093327 0.000461 0.000187 0.000216 10 C -0.055758 -0.052594 -0.055768 -0.006379 0.001082 0.000010 11 C 0.093351 -0.055758 -0.018473 -0.020983 -0.010559 0.000217 12 H 0.000461 -0.006381 -0.020987 -0.000005 -0.000011 0.000398 13 H 0.000187 0.001082 -0.010561 -0.000011 0.000000 -0.000016 14 H 0.000216 0.000010 0.000216 0.000397 -0.000016 0.000004 15 H -0.010559 0.001082 0.000187 -0.000563 -0.000292 -0.000016 16 H -0.020984 -0.006379 0.000461 0.000958 -0.000563 0.000397 7 8 9 10 11 12 1 C 0.003388 0.000555 -0.018474 -0.055758 0.093351 0.000461 2 C -0.044493 -0.049729 -0.055768 -0.052594 -0.055758 -0.006381 3 C 0.387644 0.397088 0.093327 -0.055768 -0.018473 -0.020987 4 H -0.000042 0.001855 0.000461 -0.006379 -0.020983 -0.000005 5 H -0.000062 -0.000042 0.000187 0.001082 -0.010559 -0.000011 6 H -0.002378 0.002274 0.000216 0.000010 0.000217 0.000398 7 H 0.471778 -0.024064 -0.010561 0.001082 0.000187 -0.000563 8 H -0.024064 0.474363 -0.020987 -0.006381 0.000461 0.000958 9 C -0.010561 -0.020987 5.373114 0.438442 -0.112912 0.397087 10 C 0.001082 -0.006381 0.438442 5.303674 0.438439 -0.049729 11 C 0.000187 0.000461 -0.112912 0.438439 5.373072 0.000555 12 H -0.000563 0.000958 0.397087 -0.049729 0.000555 0.474363 13 H -0.000292 -0.000563 0.387644 -0.044493 0.003388 -0.024065 14 H -0.000016 0.000398 -0.042372 0.407697 -0.042371 0.002274 15 H 0.000000 -0.000011 0.003388 -0.044494 0.387643 -0.000042 16 H -0.000011 -0.000005 0.000555 -0.049729 0.397084 0.001855 13 14 15 16 1 C 0.000187 0.000216 -0.010559 -0.020984 2 C 0.001082 0.000010 0.001082 -0.006379 3 C -0.010561 0.000216 0.000187 0.000461 4 H -0.000011 0.000397 -0.000563 0.000958 5 H 0.000000 -0.000016 -0.000292 -0.000563 6 H -0.000016 0.000004 -0.000016 0.000397 7 H -0.000292 -0.000016 0.000000 -0.000011 8 H -0.000563 0.000398 -0.000011 -0.000005 9 C 0.387644 -0.042372 0.003388 0.000555 10 C -0.044493 0.407697 -0.044494 -0.049729 11 C 0.003388 -0.042371 0.387643 0.397084 12 H -0.024065 0.002274 -0.000042 0.001855 13 H 0.471779 -0.002378 -0.000062 -0.000042 14 H -0.002378 0.468710 -0.002378 0.002274 15 H -0.000062 -0.002378 0.471784 -0.024065 16 H -0.000042 0.002274 -0.024065 0.474367 Mulliken atomic charges: 1 1 C -0.433340 2 C -0.225101 3 C -0.433349 4 H 0.223825 5 H 0.218397 6 H 0.207336 7 H 0.218402 8 H 0.223831 9 C -0.433350 10 C -0.225101 11 C -0.433341 12 H 0.223830 13 H 0.218402 14 H 0.207336 15 H 0.218397 16 H 0.223826 Sum of Mulliken atomic charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 2 C -0.017765 3 C 0.008883 9 C 0.008882 10 C -0.017764 11 C 0.008882 Sum of Mulliken charges with hydrogens summed into heavy atoms = 0.00000 APT atomic charges: 1 1 C 0.084156 2 C -0.212338 3 C 0.084149 4 H -0.009692 5 H 0.017967 6 H 0.027470 7 H 0.017976 8 H -0.009688 9 C 0.084146 10 C -0.212335 11 C 0.084154 12 H -0.009688 13 H 0.017976 14 H 0.027470 15 H 0.017968 16 H -0.009692 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092431 2 C -0.184868 3 C 0.092438 4 H 0.000000 5 H 0.000000 6 H 0.000000 7 H 0.000000 8 H 0.000000 9 C 0.092434 10 C -0.184866 11 C 0.092430 12 H 0.000000 13 H 0.000000 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9021 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3776 YY= -35.6436 ZZ= -36.8745 XY= 0.0000 XZ= -2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4124 YY= 3.3216 ZZ= 2.0907 XY= 0.0000 XZ= -2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0001 YYY= -0.0009 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0004 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0002 YYZ= 0.0000 XYZ= 0.0001 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7224 YYYY= -308.1910 ZZZZ= -86.4995 XXXY= 0.0000 XXXZ= -13.2388 YYYX= 0.0001 YYYZ= 0.0000 ZZZX= -2.6559 ZZZY= 0.0000 XXYY= -111.4998 XXZZ= -73.4723 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= -4.0288 ZZXY= 0.0000 N-N= 2.317569790143D+02 E-N=-1.001854745837D+03 KE= 2.312267097478D+02 Exact polarizability: 64.161 0.000 70.941 -5.797 0.000 49.768 Approx polarizability: 63.867 0.000 69.192 -7.395 0.000 45.881 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=0 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -817.7586 -4.0325 -2.7967 -0.0006 0.0001 0.0004 Low frequencies --- 5.8381 209.5289 395.8787 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0397358 2.5556034 0.4524095 Diagonal vibrational hyperpolarizability: 0.0003574 0.0049788 -0.0000864 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 -- -817.7586 209.5289 395.8787 Red. masses -- 9.8866 2.2194 6.7644 Frc consts -- 3.8954 0.0574 0.6246 IR Inten -- 5.8462 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9386 Depolar (P) -- 0.2546 0.6283 0.3828 Depolar (U) -- 0.4058 0.7717 0.5536 Atom AN X Y Z X Y Z X Y Z 1 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 2 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 3 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 0.33 0.00 0.04 4 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 5 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 6 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 7 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 0.25 0.01 0.02 8 1 0.20 0.05 0.05 0.16 0.20 -0.15 0.16 -0.02 0.01 9 6 0.43 0.07 0.06 -0.04 0.03 0.15 -0.33 0.00 -0.04 10 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -0.01 11 6 -0.43 0.07 -0.06 0.04 0.03 -0.15 -0.33 0.00 -0.04 12 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 13 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 -0.25 0.01 -0.02 14 1 0.00 -0.05 0.00 0.00 -0.21 0.00 -0.26 0.00 -0.04 15 1 0.00 -0.02 0.04 0.02 -0.05 -0.33 -0.25 -0.01 -0.02 16 1 0.20 0.05 0.05 0.16 0.20 -0.15 -0.16 0.02 -0.01 4 5 6 A A A Frequencies -- 419.1682 422.1406 497.2015 Red. masses -- 4.3762 1.9983 1.8041 Frc consts -- 0.4530 0.2098 0.2628 IR Inten -- 0.0000 6.3690 0.0000 Raman Activ -- 17.2313 0.0000 3.8806 Depolar (P) -- 0.7500 0.7500 0.5429 Depolar (U) -- 0.8571 0.8571 0.7037 Atom AN X Y Z X Y Z X Y Z 1 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 0.09 0.06 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 3 6 0.20 0.17 0.04 -0.05 0.05 -0.06 0.00 -0.09 0.06 4 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 5 1 -0.16 0.14 0.05 0.02 0.02 -0.16 -0.05 -0.04 0.28 6 1 0.00 0.11 0.00 0.37 0.00 0.25 -0.10 0.00 -0.15 7 1 0.16 0.14 -0.05 0.02 -0.02 -0.16 -0.05 0.04 0.28 8 1 0.26 0.23 0.04 -0.18 0.24 -0.09 -0.02 -0.36 0.08 9 6 0.20 -0.17 0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 10 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 11 6 -0.20 -0.17 -0.04 -0.05 0.05 -0.06 0.00 0.09 -0.06 12 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 13 1 0.16 -0.14 -0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 14 1 0.00 -0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 15 1 -0.16 -0.14 0.05 0.02 -0.02 -0.16 0.05 -0.04 -0.28 16 1 -0.26 -0.23 -0.04 -0.18 0.24 -0.09 0.02 0.36 -0.08 7 8 9 A A A Frequencies -- 528.1346 574.6883 876.2680 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2871 0.0000 171.5879 Raman Activ -- 0.0000 36.1898 0.0000 Depolar (P) -- 0.7492 0.7495 0.7437 Depolar (U) -- 0.8566 0.8568 0.8530 Atom AN X Y Z X Y Z X Y Z 1 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.02 0.01 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 3 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.02 0.01 4 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.14 -0.03 0.03 5 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.36 -0.03 -0.11 6 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.33 0.00 -0.18 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.36 0.03 -0.11 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.14 0.03 0.03 9 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 10 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.15 0.00 0.02 11 6 -0.05 -0.07 0.00 0.06 0.05 0.09 -0.04 -0.02 0.01 12 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.14 -0.03 0.03 13 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.36 -0.03 -0.11 14 1 0.36 0.00 0.06 -0.58 0.00 -0.13 -0.33 0.00 -0.18 15 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.36 0.03 -0.11 16 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.14 0.03 0.03 10 11 12 A A A Frequencies -- 876.7712 905.3108 909.7467 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0000 30.1378 0.0000 Raman Activ -- 9.7584 0.0000 0.7396 Depolar (P) -- 0.7221 0.5432 0.7500 Depolar (U) -- 0.8386 0.7040 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.04 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 2 6 -0.11 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 0.01 0.04 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 4 1 -0.14 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 5 1 0.31 -0.02 0.16 -0.42 -0.02 -0.17 0.21 -0.11 0.25 6 1 0.42 0.00 0.16 0.00 -0.11 0.00 0.00 0.06 0.00 7 1 0.31 0.02 0.16 0.42 -0.02 0.17 -0.21 -0.11 -0.25 8 1 -0.14 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 9 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 10 6 0.11 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 11 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 12 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 13 1 -0.31 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.25 14 1 -0.42 0.00 -0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 15 1 -0.31 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.25 16 1 0.14 0.06 0.04 0.18 -0.03 0.05 -0.29 -0.20 -0.07 13 14 15 A A A Frequencies -- 1019.1940 1087.3481 1097.2650 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5006 0.0000 38.4795 Raman Activ -- 0.0000 36.3416 0.0000 Depolar (P) -- 0.2048 0.1283 0.7494 Depolar (U) -- 0.3399 0.2275 0.8568 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.01 0.08 0.03 0.12 0.02 -0.01 0.06 0.02 2 6 0.00 0.02 0.00 -0.10 0.00 0.00 -0.04 0.00 -0.03 3 6 0.00 0.01 -0.08 0.03 -0.12 0.02 -0.01 -0.06 0.02 4 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 0.25 -0.08 0.05 5 1 -0.02 0.15 -0.23 -0.14 0.22 -0.28 -0.12 0.14 -0.20 6 1 0.00 -0.20 0.00 0.33 0.00 0.19 0.42 0.00 0.16 7 1 0.02 0.15 0.23 -0.14 -0.22 -0.28 -0.12 -0.14 -0.20 8 1 -0.24 -0.29 -0.10 -0.02 0.09 -0.01 0.25 0.08 0.05 9 6 0.00 0.01 0.08 -0.03 -0.12 -0.02 -0.01 0.06 0.02 10 6 0.00 0.02 0.00 0.10 0.00 0.00 -0.04 0.00 -0.03 11 6 0.00 0.01 -0.08 -0.03 0.12 -0.02 -0.01 -0.06 0.02 12 1 0.24 -0.29 0.10 0.02 0.09 0.01 0.25 -0.08 0.05 13 1 -0.02 0.15 -0.23 0.14 -0.22 0.28 -0.12 0.14 -0.20 14 1 0.00 -0.20 0.00 -0.33 0.00 -0.19 0.42 0.00 0.16 15 1 0.02 0.15 0.23 0.14 0.22 0.28 -0.12 -0.14 -0.20 16 1 -0.24 -0.29 -0.10 0.02 -0.09 0.01 0.25 0.08 0.05 16 17 18 A A A Frequencies -- 1107.5123 1135.4938 1137.3086 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7819 IR Inten -- 0.0000 4.2563 2.7710 Raman Activ -- 3.5533 0.0000 0.0000 Depolar (P) -- 0.7500 0.7499 0.1788 Depolar (U) -- 0.8571 0.8571 0.3034 Atom AN X Y Z X Y Z X Y Z 1 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 6 0.01 0.01 -0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 4 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 5 1 0.26 0.16 -0.10 0.31 0.26 -0.10 -0.24 -0.12 0.06 6 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 7 1 -0.26 0.16 0.10 0.31 -0.26 -0.10 0.24 -0.12 -0.06 8 1 0.23 -0.25 0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 9 6 0.01 -0.01 -0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 10 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 11 6 -0.01 -0.01 0.03 -0.02 -0.11 -0.02 -0.01 -0.01 -0.01 12 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 13 1 -0.26 -0.16 0.10 0.31 0.26 -0.10 -0.24 -0.12 0.06 14 1 0.00 0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 15 1 0.26 -0.16 -0.10 0.31 -0.26 -0.10 0.24 -0.12 -0.06 16 1 -0.23 0.25 -0.02 -0.04 0.02 -0.04 -0.35 0.18 -0.08 19 20 21 A A A Frequencies -- 1165.0236 1221.9486 1247.3384 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 -- 20.9487 12.5533 7.7242 Depolar (P) -- 0.6640 0.0857 0.7500 Depolar (U) -- 0.7981 0.1579 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 -0.07 -0.01 -0.02 2 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 -0.02 0.00 3 6 -0.03 -0.06 -0.02 -0.03 0.03 0.04 0.07 -0.01 0.02 4 1 0.16 0.01 0.01 0.43 -0.03 0.12 0.33 0.05 0.05 5 1 0.40 0.20 0.00 -0.04 -0.02 0.01 0.34 0.06 0.09 6 1 -0.19 0.00 -0.04 0.28 0.00 0.07 0.00 0.01 0.00 7 1 0.40 -0.20 0.00 -0.04 0.02 0.01 -0.34 0.06 -0.09 8 1 0.16 -0.01 0.01 0.43 0.03 0.12 -0.33 0.05 -0.05 9 6 0.03 -0.06 0.02 0.03 0.03 -0.04 0.07 0.01 0.02 10 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 0.02 0.00 11 6 0.03 0.06 0.02 0.03 -0.03 -0.04 -0.07 0.01 -0.02 12 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 -0.33 -0.05 -0.05 13 1 -0.40 -0.20 0.00 0.04 0.02 -0.01 -0.34 -0.06 -0.09 14 1 0.19 0.00 0.04 -0.28 0.00 -0.07 0.00 -0.01 0.00 15 1 -0.40 0.20 0.00 0.04 -0.02 -0.01 0.34 -0.06 0.09 16 1 -0.16 0.01 -0.01 -0.43 -0.03 -0.12 0.33 -0.05 0.05 22 23 24 A A A Frequencies -- 1267.1046 1367.9026 1391.6115 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2080 2.9317 0.0000 Raman Activ -- 0.0000 0.0000 23.8771 Depolar (P) -- 0.7499 0.3482 0.2105 Depolar (U) -- 0.8571 0.5165 0.3477 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 0.03 -0.01 -0.08 4 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 5 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 6 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 7 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 -0.12 0.10 0.06 8 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 0.19 -0.39 -0.03 9 6 0.07 0.04 0.02 0.01 -0.05 0.06 -0.03 -0.01 0.08 10 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 11 6 0.07 -0.04 0.02 -0.01 -0.05 -0.06 -0.03 0.01 0.08 12 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 13 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 0.12 0.10 -0.06 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 -0.17 15 1 -0.23 -0.03 -0.13 0.14 -0.09 -0.02 0.12 -0.10 -0.06 16 1 -0.40 0.08 -0.06 0.19 -0.19 -0.02 -0.19 0.39 0.03 25 26 27 A A A Frequencies -- 1411.9089 1414.4678 1575.2748 Red. masses -- 1.3652 1.9618 1.4006 Frc consts -- 1.6034 2.3125 2.0478 IR Inten -- 0.0001 1.1764 4.9144 Raman Activ -- 26.1147 0.0012 0.0000 Depolar (P) -- 0.7500 0.7500 0.1388 Depolar (U) -- 0.8571 0.8571 0.2438 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 4 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 5 1 0.05 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 6 1 0.00 0.62 0.00 -0.03 0.01 0.17 0.00 -0.50 0.00 7 1 -0.04 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 -0.19 -0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 9 6 0.03 0.05 -0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 10 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 11 6 -0.03 0.05 0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 12 1 0.07 0.19 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 13 1 -0.04 0.03 -0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 14 1 0.00 -0.62 0.00 -0.03 -0.01 0.17 0.00 -0.50 0.00 15 1 0.05 0.03 0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 16 1 -0.07 0.20 0.04 0.12 -0.38 -0.05 0.00 -0.14 0.03 28 29 30 A A A Frequencies -- 1605.9768 1677.7412 1679.4862 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 -- 18.3177 0.0002 0.0000 Depolar (P) -- 0.7500 0.7497 0.7499 Depolar (U) -- 0.8571 0.8570 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.00 0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 2 6 0.00 -0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 3 6 0.00 0.00 -0.02 0.01 0.07 0.03 -0.01 0.06 0.03 4 1 -0.08 0.26 0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 5 1 0.07 0.19 -0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 6 1 0.00 0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 7 1 -0.07 0.19 0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 8 1 0.08 0.26 -0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 9 6 0.00 0.00 -0.02 -0.01 0.07 -0.03 -0.01 -0.06 0.03 10 6 0.00 0.10 0.00 0.00 -0.09 0.00 0.02 0.00 -0.02 11 6 0.00 0.00 0.02 0.01 0.07 0.03 -0.01 0.06 0.03 12 1 0.08 -0.26 -0.02 0.11 -0.34 -0.03 -0.07 0.33 0.05 13 1 -0.07 -0.19 0.29 0.01 -0.08 0.29 0.07 0.15 -0.32 14 1 0.00 -0.30 0.00 0.00 0.21 0.00 0.01 0.00 -0.03 15 1 0.07 -0.19 -0.29 -0.01 -0.08 -0.29 0.07 -0.15 -0.32 16 1 -0.08 -0.26 0.02 -0.11 -0.34 0.03 -0.07 -0.33 0.05 31 32 33 A A A Frequencies -- 1680.7306 1732.1129 3298.9771 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 -- 18.7558 3.3458 0.0002 Depolar (P) -- 0.7470 0.7500 0.7487 Depolar (U) -- 0.8552 0.8571 0.8563 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 0.03 -0.01 2 6 -0.02 0.00 0.02 0.00 -0.20 0.00 0.01 0.00 -0.02 3 6 0.01 -0.06 -0.03 -0.02 0.12 0.03 0.00 -0.03 -0.01 4 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 -0.04 -0.01 0.26 5 1 -0.06 -0.15 0.33 -0.03 -0.02 0.22 0.11 -0.32 -0.17 6 1 -0.02 0.00 0.03 0.00 0.34 0.00 -0.10 0.00 0.26 7 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 0.11 0.32 -0.17 8 1 0.07 0.32 -0.05 -0.04 -0.32 0.06 -0.04 0.01 0.25 9 6 -0.01 -0.06 0.03 -0.02 -0.12 0.03 0.00 0.03 -0.01 10 6 0.02 0.00 -0.02 0.00 0.20 0.00 0.01 0.00 -0.02 11 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 -0.03 -0.01 12 1 -0.07 0.32 0.05 -0.04 0.32 0.06 -0.04 -0.01 0.26 13 1 0.06 0.15 -0.33 0.03 0.02 -0.22 0.11 -0.32 -0.17 14 1 0.02 0.00 -0.03 0.00 -0.34 0.00 -0.10 0.00 0.26 15 1 0.06 -0.15 -0.33 -0.03 0.02 0.22 0.11 0.32 -0.17 16 1 -0.07 -0.32 0.05 0.04 0.32 -0.06 -0.04 0.01 0.26 34 35 36 A A A Frequencies -- 3299.4435 3303.8053 3305.8145 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0001 0.0000 42.2002 Raman Activ -- 48.7055 150.1162 0.0001 Depolar (P) -- 0.7500 0.2654 0.7180 Depolar (U) -- 0.8571 0.4195 0.8359 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 2 6 0.00 0.00 0.00 -0.01 0.00 0.03 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 -0.05 -0.01 0.32 0.04 0.01 -0.23 0.06 0.02 -0.33 5 1 0.11 -0.32 -0.17 -0.10 0.29 0.15 -0.11 0.31 0.16 6 1 0.00 0.00 0.00 0.14 0.00 -0.36 0.00 0.00 0.00 7 1 -0.11 -0.32 0.17 -0.10 -0.29 0.15 0.11 0.31 -0.16 8 1 0.05 -0.01 -0.32 0.04 -0.01 -0.23 -0.06 0.02 0.33 9 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 10 6 0.00 0.00 0.00 0.01 0.00 -0.03 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 0.05 0.01 -0.32 -0.04 -0.01 0.23 0.06 0.02 -0.33 13 1 -0.11 0.32 0.17 0.10 -0.29 -0.15 -0.11 0.31 0.16 14 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 15 1 0.11 0.32 -0.17 0.10 0.29 -0.15 0.11 0.31 -0.16 16 1 -0.05 0.01 0.32 -0.04 0.01 0.23 -0.06 0.02 0.33 37 38 39 A A A Frequencies -- 3316.8158 3319.3761 3372.3012 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4685 IR Inten -- 26.5555 0.0000 6.2263 Raman Activ -- 0.0000 319.1389 0.0000 Depolar (P) -- 0.1922 0.1424 0.4227 Depolar (U) -- 0.3225 0.2493 0.5942 Atom AN X Y Z X Y Z X Y Z 1 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 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 0.04 0.01 -0.21 0.04 0.01 -0.26 -0.06 -0.03 0.36 5 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 6 1 -0.23 0.00 0.58 -0.21 0.00 0.52 0.00 0.00 0.00 7 1 -0.02 -0.07 0.04 -0.04 -0.12 0.06 0.10 0.29 -0.14 8 1 0.04 -0.01 -0.21 0.04 -0.01 -0.26 0.06 -0.03 -0.36 9 6 0.00 -0.01 0.02 0.00 0.01 -0.02 0.01 -0.02 -0.04 10 6 0.02 0.00 -0.05 -0.02 0.00 0.05 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 0.04 0.01 -0.21 -0.04 -0.01 0.26 -0.06 -0.03 0.36 13 1 -0.02 0.07 0.04 0.04 -0.12 -0.06 -0.10 0.29 0.14 14 1 -0.23 0.00 0.58 0.21 0.00 -0.52 0.00 0.00 0.00 15 1 -0.02 -0.07 0.04 0.04 0.12 -0.06 0.10 0.29 -0.14 16 1 0.04 -0.01 -0.21 -0.04 0.01 0.26 0.06 -0.03 -0.36 40 41 42 A A A Frequencies -- 3377.9425 3378.2935 3382.8252 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4879 7.4986 IR Inten -- 0.0000 0.0000 43.3183 Raman Activ -- 124.6594 93.1538 0.0000 Depolar (P) -- 0.6440 0.7500 0.7497 Depolar (U) -- 0.7835 0.8571 0.8569 Atom AN X Y Z X Y Z X Y Z 1 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 4 1 -0.06 -0.03 0.35 -0.06 -0.03 0.37 0.06 0.03 -0.36 5 1 -0.10 0.28 0.14 -0.09 0.28 0.13 0.09 -0.27 -0.13 6 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 7 1 -0.09 -0.28 0.14 0.09 0.28 -0.13 0.09 0.27 -0.13 8 1 -0.06 0.03 0.35 0.06 -0.03 -0.38 0.06 -0.03 -0.36 9 6 -0.01 0.02 0.04 -0.01 0.02 0.04 -0.01 0.02 0.04 10 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 11 6 -0.01 -0.02 0.04 0.01 0.02 -0.04 -0.01 -0.02 0.04 12 1 0.06 0.03 -0.35 0.06 0.03 -0.37 0.06 0.03 -0.36 13 1 0.10 -0.29 -0.14 0.09 -0.28 -0.13 0.09 -0.27 -0.13 14 1 0.06 0.00 -0.16 0.00 0.00 0.00 0.06 0.00 -0.16 15 1 0.09 0.28 -0.14 -0.10 -0.28 0.13 0.09 0.27 -0.13 16 1 0.06 -0.03 -0.35 -0.06 0.03 0.38 0.06 -0.03 -0.36 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 6 and mass 12.00000 Atom 10 has atomic number 6 and mass 12.00000 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 1 and mass 1.00783 Atom 15 has atomic number 1 and mass 1.00783 Atom 16 has atomic number 1 and mass 1.00783 Molecular mass: 82.07825 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 393.08791 447.50227 730.20275 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 4.03292 2.47156 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.2 (Joules/Mol) 95.77156 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.58 603.09 607.37 715.36 (Kelvin) 759.87 826.85 1260.75 1261.48 1302.54 1308.92 1466.39 1564.45 1578.72 1593.46 1633.72 1636.33 1676.21 1758.11 1794.64 1823.08 1968.10 2002.22 2031.42 2035.10 2266.47 2310.64 2413.89 2416.40 2418.19 2492.12 4746.49 4747.16 4753.43 4756.32 4772.15 4775.84 4851.98 4860.10 4860.60 4867.12 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814409D-57 -57.089157 -131.452643 Total V=0 0.129360D+14 13.111801 30.191038 Vib (Bot) 0.217187D-69 -69.663165 -160.405366 Vib (Bot) 1 0.948097D+00 -0.023147 -0.053298 Vib (Bot) 2 0.451584D+00 -0.345262 -0.794994 Vib (Bot) 3 0.419166D+00 -0.377614 -0.869489 Vib (Bot) 4 0.415269D+00 -0.381671 -0.878830 Vib (Bot) 5 0.331377D+00 -0.479678 -1.104500 Vib (Bot) 6 0.303344D+00 -0.518064 -1.192886 Vib (Bot) 7 0.266565D+00 -0.574196 -1.322136 Vib (V=0) 0.344980D+01 0.537793 1.238315 Vib (V=0) 1 0.157186D+01 0.196414 0.452261 Vib (V=0) 2 0.117374D+01 0.069573 0.160197 Vib (V=0) 3 0.115246D+01 0.061625 0.141896 Vib (V=0) 4 0.114996D+01 0.060683 0.139727 Vib (V=0) 5 0.109984D+01 0.041330 0.095167 Vib (V=0) 6 0.108482D+01 0.035359 0.081417 Vib (V=0) 7 0.106662D+01 0.028009 0.064494 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108211 11.762090 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000018896 -0.000069864 0.000026514 2 6 -0.000054433 -0.000017289 0.000002155 3 6 -0.000016262 0.000086401 0.000020195 4 1 0.000004623 -0.000000168 0.000018228 5 1 0.000006921 0.000011119 -0.000030933 6 1 0.000004242 0.000001350 -0.000007525 7 1 0.000008361 -0.000012419 -0.000030759 8 1 0.000007416 0.000000669 0.000016303 9 6 0.000016107 0.000086672 -0.000020209 10 6 0.000053844 -0.000017294 -0.000001807 11 6 0.000019261 -0.000068359 -0.000026466 12 1 -0.000007141 0.000000146 -0.000016629 13 1 -0.000008324 -0.000012544 0.000030730 14 1 -0.000004116 0.000001173 0.000007585 15 1 -0.000006707 0.000010814 0.000030673 16 1 -0.000004897 -0.000000405 -0.000018056 ------------------------------------------------------------------- Cartesian Forces: Max 0.000086672 RMS 0.000029065 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000059563 RMS 0.000022773 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: R5 R16 R6 R22 R19 1 0.37805 -0.37804 0.19670 0.19670 -0.19668 R23 D5 D11 D3 D13 1 -0.19668 0.16623 0.16623 0.16622 0.16622 Angle between quadratic step and forces= 61.67 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016395 RMS(Int)= 0.00000004 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62526 0.00005 0.00000 0.00007 0.00007 2.62534 R2 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R3 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R4 5.05886 -0.00002 0.00000 -0.00051 -0.00051 5.05834 R5 3.81863 -0.00002 0.00000 -0.00057 -0.00057 3.81806 R6 4.64332 0.00000 0.00000 -0.00001 -0.00001 4.64331 R7 4.52112 -0.00001 0.00000 -0.00043 -0.00043 4.52070 R8 2.62521 0.00006 0.00000 0.00012 0.00012 2.62534 R9 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R10 5.05876 -0.00001 0.00000 -0.00041 -0.00041 5.05834 R11 5.05886 -0.00002 0.00000 -0.00052 -0.00052 5.05834 R12 5.24775 0.00001 0.00000 -0.00022 -0.00022 5.24753 R13 5.24798 0.00001 0.00000 -0.00045 -0.00045 5.24753 R14 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R15 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R16 3.81857 -0.00002 0.00000 -0.00051 -0.00051 3.81806 R17 5.05875 -0.00001 0.00000 -0.00041 -0.00041 5.05834 R18 4.52104 -0.00001 0.00000 -0.00034 -0.00034 4.52070 R19 4.64320 0.00001 0.00000 0.00011 0.00011 4.64331 R20 5.24798 0.00001 0.00000 -0.00045 -0.00045 5.24753 R21 4.52113 -0.00001 0.00000 -0.00043 -0.00043 4.52070 R22 4.64331 0.00000 0.00000 0.00000 0.00000 4.64331 R23 4.64320 0.00001 0.00000 0.00011 0.00011 4.64331 R24 4.52104 -0.00001 0.00000 -0.00034 -0.00034 4.52070 R25 5.24773 0.00001 0.00000 -0.00020 -0.00020 5.24753 R26 2.62521 0.00006 0.00000 0.00012 0.00012 2.62534 R27 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R28 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R29 2.62526 0.00005 0.00000 0.00007 0.00007 2.62534 R30 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R31 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R32 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 A1 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A2 2.07703 0.00002 0.00000 0.00004 0.00004 2.07707 A3 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A4 2.10298 0.00006 0.00000 0.00016 0.00016 2.10314 A5 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A6 2.06288 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A7 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A8 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A9 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A10 2.07485 -0.00002 0.00000 -0.00011 -0.00011 2.07474 A11 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A12 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A13 2.10298 0.00006 0.00000 0.00016 0.00016 2.10314 A14 2.06288 -0.00003 0.00000 -0.00005 -0.00005 2.06283 A15 2.06286 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A16 2.07703 0.00002 0.00000 0.00004 0.00004 2.07707 A17 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A18 1.98666 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 0.62504 -0.00001 0.00000 -0.00001 -0.00001 0.62503 D2 -2.87126 0.00001 0.00000 0.00023 0.00023 -2.87103 D3 -3.10227 -0.00003 0.00000 -0.00041 -0.00041 -3.10268 D4 -0.31539 0.00000 0.00000 -0.00018 -0.00018 -0.31556 D5 3.10229 0.00003 0.00000 0.00039 0.00039 3.10268 D6 -0.62496 0.00002 0.00000 -0.00007 -0.00007 -0.62503 D7 0.31541 0.00000 0.00000 0.00015 0.00015 0.31556 D8 2.87135 -0.00001 0.00000 -0.00032 -0.00032 2.87103 D9 -0.62496 0.00002 0.00000 -0.00007 -0.00007 -0.62503 D10 2.87134 -0.00001 0.00000 -0.00031 -0.00031 2.87103 D11 3.10229 0.00003 0.00000 0.00039 0.00039 3.10268 D12 0.31541 0.00000 0.00000 0.00016 0.00016 0.31556 D13 -3.10228 -0.00003 0.00000 -0.00041 -0.00041 -3.10268 D14 0.62503 -0.00001 0.00000 0.00000 0.00000 0.62503 D15 -0.31539 0.00000 0.00000 -0.00017 -0.00017 -0.31556 D16 -2.87127 0.00001 0.00000 0.00023 0.00023 -2.87103 Item Value Threshold Converged? Maximum Force 0.000060 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000386 0.001800 YES RMS Displacement 0.000164 0.001200 YES Predicted change in Energy=-8.647934D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3892 -DE/DX = 0.0 ! ! R2 R(1,4) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,5) 1.076 -DE/DX = 0.0 ! ! R4 R(1,10) 2.677 -DE/DX = 0.0 ! ! R5 R(1,11) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,15) 2.4571 -DE/DX = 0.0 ! ! R7 R(1,16) 2.3925 -DE/DX = 0.0 ! ! R8 R(2,3) 1.3892 -DE/DX = 0.0001 ! ! R9 R(2,6) 1.0759 -DE/DX = 0.0 ! ! R10 R(2,9) 2.677 -DE/DX = 0.0 ! ! R11 R(2,11) 2.677 -DE/DX = 0.0 ! ! R12 R(2,12) 2.777 -DE/DX = 0.0 ! ! R13 R(2,16) 2.7771 -DE/DX = 0.0 ! ! R14 R(3,7) 1.076 -DE/DX = 0.0 ! ! R15 R(3,8) 1.0743 -DE/DX = 0.0 ! ! R16 R(3,9) 2.0207 -DE/DX = 0.0 ! ! R17 R(3,10) 2.677 -DE/DX = 0.0 ! ! R18 R(3,12) 2.3924 -DE/DX = 0.0 ! ! R19 R(3,13) 2.4571 -DE/DX = 0.0 ! ! R20 R(4,10) 2.7771 -DE/DX = 0.0 ! ! R21 R(4,11) 2.3925 -DE/DX = 0.0 ! ! R22 R(5,11) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,9) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,9) 2.3924 -DE/DX = 0.0 ! ! R25 R(8,10) 2.777 -DE/DX = 0.0 ! ! R26 R(9,10) 1.3892 -DE/DX = 0.0001 ! ! R27 R(9,12) 1.0743 -DE/DX = 0.0 ! ! R28 R(9,13) 1.076 -DE/DX = 0.0 ! ! R29 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R30 R(10,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(11,15) 1.076 -DE/DX = 0.0 ! ! R32 R(11,16) 1.0743 -DE/DX = 0.0 ! ! A1 A(2,1,4) 118.8795 -DE/DX = 0.0 ! ! A2 A(2,1,5) 119.0052 -DE/DX = 0.0 ! ! A3 A(4,1,5) 113.827 -DE/DX = 0.0 ! ! A4 A(1,2,3) 120.4917 -DE/DX = 0.0001 ! ! A5 A(1,2,6) 118.193 -DE/DX = 0.0 ! ! A6 A(3,2,6) 118.1946 -DE/DX = 0.0 ! ! A7 A(2,3,7) 119.0067 -DE/DX = 0.0 ! ! A8 A(2,3,8) 118.88 -DE/DX = 0.0 ! ! A9 A(7,3,8) 113.8269 -DE/DX = 0.0 ! ! A10 A(10,9,12) 118.8802 -DE/DX = 0.0 ! ! A11 A(10,9,13) 119.0066 -DE/DX = 0.0 ! ! A12 A(12,9,13) 113.8268 -DE/DX = 0.0 ! ! A13 A(9,10,11) 120.4918 -DE/DX = 0.0001 ! ! A14 A(9,10,14) 118.1945 -DE/DX = 0.0 ! ! A15 A(11,10,14) 118.1931 -DE/DX = 0.0 ! ! A16 A(10,11,15) 119.0053 -DE/DX = 0.0 ! ! A17 A(10,11,16) 118.8794 -DE/DX = 0.0 ! ! A18 A(15,11,16) 113.8271 -DE/DX = 0.0 ! ! D1 D(4,1,2,3) 35.8122 -DE/DX = 0.0 ! ! D2 D(4,1,2,6) -164.5113 -DE/DX = 0.0 ! ! D3 D(5,1,2,3) -177.747 -DE/DX = 0.0 ! ! D4 D(5,1,2,6) -18.0704 -DE/DX = 0.0 ! ! D5 D(1,2,3,7) 177.7481 -DE/DX = 0.0 ! ! D6 D(1,2,3,8) -35.8074 -DE/DX = 0.0 ! ! D7 D(6,2,3,7) 18.0719 -DE/DX = 0.0 ! ! D8 D(6,2,3,8) 164.5163 -DE/DX = 0.0 ! ! D9 D(12,9,10,11) -35.8077 -DE/DX = 0.0 ! ! D10 D(12,9,10,14) 164.5158 -DE/DX = 0.0 ! ! D11 D(13,9,10,11) 177.748 -DE/DX = 0.0 ! ! D12 D(13,9,10,14) 18.0715 -DE/DX = 0.0 ! ! D13 D(9,10,11,15) -177.7474 -DE/DX = 0.0 ! ! D14 D(9,10,11,16) 35.8117 -DE/DX = 0.0 ! ! D15 D(14,10,11,15) -18.0706 -DE/DX = 0.0 ! ! D16 D(14,10,11,16) -164.5115 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-LOFTUS-PC|Freq|RHF|3-21G|C6H10|CHRISTIAN LOFTUS|13-Dec-2010|0 ||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RHF/3-21G Freq||chai roptfrozen2||0,1|C,0.9832594222,-1.2054640288,-0.2355265528|C,1.406309 8307,0.0009279877,0.3081699674|C,0.9817147132,1.206667697,-0.235700864 7|H,0.8520359299,-1.2774908624,-1.2993045069|H,1.2973426027,-2.1248584 931,0.2269484667|H,1.776170434,0.0012290923,1.3184505375|H,1.294615534 3,2.126551816,0.2266036927|H,0.8503226062,1.2783487648,-1.2994787548|C ,-0.9832625552,1.2054581629,0.2355684376|C,-1.4063394865,-0.0008728305 ,-0.3081746309|C,-0.9817747341,-1.2066754069,0.2356497321|H,-0.8519655 248,1.2774232485,1.2993393323|H,-1.2973191216,2.1248977126,-0.22683736 85|H,-1.7762015866,-0.0011423329,-1.3184548137|H,-1.2947061311,-2.1265 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File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 1 Scr= 1 Normal termination of Gaussian 09 at Mon Dec 13 18:02:59 2010.