Entering Link 1 = C:\G03W\l1.exe PID= 2768. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2004,2007, Gaussian, Inc. All Rights Reserved. This is the Gaussian(R) 03 program. It is based on the 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. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. 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 03, Revision E.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Petersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, 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, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Dannenberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, and J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. ****************************************** Gaussian 03: IA32W-G03RevE.01 11-Sep-2007 11-Feb-2011 ****************************************** %chk=chairTS1stguess.chk %mem=250MB %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------------- # 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=110,17=6,18=5,40=1/2; 3/5=5,11=9,16=1,25=1,30=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(3); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99//99; 2/9=110/2; 3/5=5,11=9,16=1,25=1,30=1/1,2,3; 4/5=5,16=3/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/5=1,11=1,18=20/3(-5); 2/9=110/2; 6/7=2,8=2,9=2,10=2,19=2,28=1/1; 99/9=1/99; ------------------- Title Card Required ------------------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 C C 1 B1 H 1 B2 2 A1 H 1 B3 2 A2 3 D1 0 H 2 B4 1 A3 3 D2 0 C 2 B5 1 A4 3 D3 0 H 6 B6 2 A5 1 D4 0 H 6 B7 2 A6 1 D5 0 H 1 B8 2 A7 6 D6 0 C 1 B9 2 A8 6 D7 0 C 10 B10 1 A9 2 D8 0 H 10 B11 1 A10 2 D9 0 C 11 B12 10 A11 1 D10 0 H 11 B13 10 A12 1 D11 0 H 13 B14 11 A13 10 D12 0 H 13 B15 11 A14 10 D13 0 Variables: B1 1.38128 B2 1.07293 B3 1.07424 B4 1.07602 B5 1.38122 B6 1.07427 B7 1.07297 B8 2.59771 B9 2.2 B10 1.38129 B11 1.07287 B12 1.38124 B13 1.076 B14 1.07293 B15 1.07426 A1 119.78261 A2 120.0204 A3 118.09258 A4 121.99375 A5 120.02592 A6 119.79071 A7 123.693 A8 99.61988 A9 99.64501 A10 93.89554 A11 121.97986 A12 118.09944 A13 119.77706 A14 120.03316 D1 -153.25265 D2 167.643 D3 -28.01858 D4 -178.71246 D5 28.01455 D6 71.10733 D7 72.19416 D8 -54.99288 D9 66.10372 D10 72.15662 D11 -92.17717 D12 28.00806 D13 -178.71802 The following ModRedundant input section has been read: B 1 10 2.2000 D B 6 13 2.2000 D Iteration 1 RMS(Cart)= 0.00000075 RMS(Int)= 0.00000198 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.3813 estimate D2E/DX2 ! ! R2 R(1,3) 1.0729 estimate D2E/DX2 ! ! R3 R(1,4) 1.0742 estimate D2E/DX2 ! ! R4 R(1,9) 2.5977 estimate D2E/DX2 ! ! R5 R(1,10) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R6 R(1,11) 2.7868 estimate D2E/DX2 ! ! R7 R(1,12) 2.5123 estimate D2E/DX2 ! ! R8 R(2,5) 1.076 estimate D2E/DX2 ! ! R9 R(2,6) 1.3812 estimate D2E/DX2 ! ! R10 R(2,10) 2.7863 estimate D2E/DX2 ! ! R11 R(2,12) 2.8439 estimate D2E/DX2 ! ! R12 R(2,13) 2.7864 estimate D2E/DX2 ! ! R13 R(2,15) 2.8439 estimate D2E/DX2 ! ! R14 R(3,10) 2.5131 estimate D2E/DX2 ! ! R15 R(3,11) 2.8453 estimate D2E/DX2 ! ! R16 R(4,10) 2.5975 estimate D2E/DX2 ! ! R17 R(6,7) 1.0743 estimate D2E/DX2 ! ! R18 R(6,8) 1.073 estimate D2E/DX2 ! ! R19 R(6,11) 2.7869 estimate D2E/DX2 ! ! R20 R(6,13) 2.2 calc D2E/DXDY, step= 0.0026 ! ! R21 R(6,15) 2.5121 estimate D2E/DX2 ! ! R22 R(6,16) 2.5977 estimate D2E/DX2 ! ! R23 R(7,13) 2.5974 estimate D2E/DX2 ! ! R24 R(8,11) 2.8453 estimate D2E/DX2 ! ! R25 R(8,13) 2.5129 estimate D2E/DX2 ! ! R26 R(9,10) 1.0742 estimate D2E/DX2 ! ! R27 R(10,11) 1.3813 estimate D2E/DX2 ! ! R28 R(10,12) 1.0729 estimate D2E/DX2 ! ! R29 R(11,13) 1.3812 estimate D2E/DX2 ! ! R30 R(11,14) 1.076 estimate D2E/DX2 ! ! R31 R(13,15) 1.0729 estimate D2E/DX2 ! ! R32 R(13,16) 1.0743 estimate D2E/DX2 ! ! A1 A(2,1,3) 119.7826 estimate D2E/DX2 ! ! A2 A(2,1,4) 120.0204 estimate D2E/DX2 ! ! A3 A(3,1,4) 114.9967 estimate D2E/DX2 ! ! A4 A(1,2,5) 118.0926 estimate D2E/DX2 ! ! A5 A(1,2,6) 121.9937 estimate D2E/DX2 ! ! A6 A(5,2,6) 118.0938 estimate D2E/DX2 ! ! A7 A(2,6,7) 120.0259 estimate D2E/DX2 ! ! A8 A(2,6,8) 119.7907 estimate D2E/DX2 ! ! A9 A(7,6,8) 114.992 estimate D2E/DX2 ! ! A10 A(9,10,11) 120.0237 estimate D2E/DX2 ! ! A11 A(9,10,12) 115.0015 estimate D2E/DX2 ! ! A12 A(11,10,12) 119.7768 estimate D2E/DX2 ! ! A13 A(10,11,13) 121.9799 estimate D2E/DX2 ! ! A14 A(10,11,14) 118.0994 estimate D2E/DX2 ! ! A15 A(13,11,14) 118.0995 estimate D2E/DX2 ! ! A16 A(11,13,15) 119.777 estimate D2E/DX2 ! ! A17 A(11,13,16) 120.0331 estimate D2E/DX2 ! ! A18 A(15,13,16) 114.9981 estimate D2E/DX2 ! ! D1 D(3,1,2,5) 167.643 estimate D2E/DX2 ! ! D2 D(3,1,2,6) -28.0186 estimate D2E/DX2 ! ! D3 D(4,1,2,5) 14.3904 estimate D2E/DX2 ! ! D4 D(4,1,2,6) 178.7288 estimate D2E/DX2 ! ! D5 D(1,2,6,7) -178.7125 estimate D2E/DX2 ! ! D6 D(1,2,6,8) 28.0147 estimate D2E/DX2 ! ! D7 D(5,2,6,7) -14.3743 estimate D2E/DX2 ! ! D8 D(5,2,6,8) -167.6471 estimate D2E/DX2 ! ! D9 D(9,10,11,13) 178.7232 estimate D2E/DX2 ! ! D10 D(9,10,11,14) 14.3895 estimate D2E/DX2 ! ! D11 D(12,10,11,13) -28.0171 estimate D2E/DX2 ! ! D12 D(12,10,11,14) 167.6492 estimate D2E/DX2 ! ! D13 D(10,11,13,15) 28.0082 estimate D2E/DX2 ! ! D14 D(10,11,13,16) -178.7181 estimate D2E/DX2 ! ! D15 D(14,11,13,15) -167.6581 estimate D2E/DX2 ! ! D16 D(14,11,13,16) -14.3843 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 0.000000 0.000000 -0.000001 2 6 0 0.000000 0.000000 1.381284 3 1 0 0.931213 0.000000 -0.532936 4 1 0 -0.830604 0.418611 -0.537451 5 1 0 -0.927257 0.203141 1.887978 6 6 0 1.034127 -0.550287 2.113093 7 1 0 0.991853 -0.551465 3.186533 8 1 0 2.023216 -0.581168 1.698337 9 1 0 -0.342801 -2.133997 -1.441063 10 6 0 -0.384583 -2.134700 -0.367644 11 6 0 0.649537 -2.685500 0.363911 12 1 0 -1.373305 -2.103219 0.047675 13 6 0 0.649815 -2.684989 1.745153 14 1 0 1.576498 -2.889343 -0.142998 15 1 0 -0.281342 -2.684014 2.278185 16 1 0 1.480243 -3.103745 2.282810 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381285 0.000000 3 H 1.072930 2.128708 0.000000 4 H 1.074240 2.132296 1.810871 0.000000 5 H 2.113181 1.076015 3.058758 2.436899 0.000000 6 C 2.416071 1.381223 2.704603 3.382509 2.113139 7 H 3.382585 2.132325 3.760617 4.257987 2.436937 8 H 2.704720 2.128775 2.551236 3.760664 3.058823 9 H 2.597713 3.554870 2.646082 2.751412 4.109296 10 C 2.200002 2.786323 2.513083 2.597530 3.293603 11 C 2.786798 2.944292 2.845275 3.555106 3.626749 12 H 2.512323 2.843943 3.173554 2.645094 2.984120 13 C 3.267566 2.786364 3.532427 4.127258 3.293759 14 H 3.294555 3.627270 2.986092 4.110023 4.467338 15 H 3.531743 2.843855 4.071440 4.225610 2.984147 16 H 4.127418 3.554870 4.226475 5.069603 4.109433 6 7 8 9 10 6 C 0.000000 7 H 1.074272 0.000000 8 H 1.072975 1.810889 0.000000 9 H 4.127481 5.069552 4.226718 0.000000 10 C 3.267593 4.127152 3.532597 1.074232 0.000000 11 C 2.786877 3.555064 2.845330 2.132328 1.381289 12 H 3.531753 4.225440 4.071570 1.810863 1.072871 13 C 2.200007 2.597401 2.512864 3.382433 2.415929 14 H 3.294738 4.110141 2.986259 2.437053 2.113242 15 H 2.512072 2.644596 3.173196 3.760200 2.704222 16 H 2.597686 2.751249 2.645718 4.258067 3.382534 11 12 13 14 15 11 C 0.000000 12 H 2.128602 0.000000 13 C 1.381242 2.704238 0.000000 14 H 1.075995 3.058706 2.113201 0.000000 15 H 2.128610 2.550467 1.072929 3.058734 0.000000 16 H 2.132411 3.760269 1.074264 2.437167 1.810905 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.070349 -1.208079 0.253768 2 6 0 1.440070 -0.000074 -0.304782 3 1 0 0.895672 -1.275517 1.310233 4 1 0 1.358141 -2.129046 -0.218448 5 1 0 1.803191 -0.000172 -1.317675 6 6 0 1.070511 1.207992 0.253591 7 1 0 1.358152 2.128942 -0.218822 8 1 0 0.895740 1.275719 1.310068 9 1 0 -1.358403 -2.128956 0.218199 10 6 0 -1.070327 -1.207923 -0.253693 11 6 0 -1.440449 0.000036 0.304702 12 1 0 -0.894840 -1.275137 -1.309978 13 6 0 -1.070256 1.208006 -0.253506 14 1 0 -1.804293 -0.000023 1.317314 15 1 0 -0.894616 1.275330 -1.309818 16 1 0 -1.358126 2.129111 0.218447 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5617180 3.6640738 2.3301017 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 227.7234953352 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615185043 A.U. after 10 cycles Convg = 0.5653D-08 -V/T = 2.0022 S**2 = 0.0000 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17052 -11.16986 -11.16961 -11.16937 -11.15289 Alpha occ. eigenvalues -- -11.15286 -1.08958 -1.03946 -0.94008 -0.87946 Alpha occ. eigenvalues -- -0.75811 -0.74718 -0.65312 -0.63691 -0.60337 Alpha occ. eigenvalues -- -0.57889 -0.52959 -0.51245 -0.50422 -0.49622 Alpha occ. eigenvalues -- -0.47969 -0.30273 -0.30057 Alpha virt. eigenvalues -- 0.15805 0.16896 0.28176 0.28801 0.31312 Alpha virt. eigenvalues -- 0.31974 0.32725 0.32986 0.37698 0.38181 Alpha virt. eigenvalues -- 0.38741 0.38747 0.41751 0.53953 0.54000 Alpha virt. eigenvalues -- 0.58238 0.58637 0.87530 0.88083 0.88582 Alpha virt. eigenvalues -- 0.93205 0.98203 0.99652 1.06223 1.07159 Alpha virt. eigenvalues -- 1.07221 1.08356 1.11642 1.13248 1.18320 Alpha virt. eigenvalues -- 1.24300 1.30024 1.30333 1.31630 1.33878 Alpha virt. eigenvalues -- 1.34741 1.38110 1.40392 1.41091 1.43298 Alpha virt. eigenvalues -- 1.46200 1.51027 1.60789 1.64802 1.65633 Alpha virt. eigenvalues -- 1.75812 1.86360 1.97262 2.23366 2.26213 Alpha virt. eigenvalues -- 2.66213 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.304101 0.441260 0.397095 0.389709 -0.040915 -0.105969 2 C 0.441260 5.272817 -0.051635 -0.046142 0.405909 0.441325 3 H 0.397095 -0.051635 0.469672 -0.023624 0.002195 0.000588 4 H 0.389709 -0.046142 -0.023624 0.470993 -0.002142 0.003065 5 H -0.040915 0.405909 0.002195 -0.002142 0.464232 -0.040919 6 C -0.105969 0.441325 0.000588 0.003065 -0.040919 5.304154 7 H 0.003065 -0.046140 -0.000016 -0.000058 -0.002142 0.389710 8 H 0.000587 -0.051624 0.001809 -0.000016 0.002194 0.397098 9 H -0.006569 0.000513 -0.000245 -0.000047 -0.000007 0.000123 10 C 0.096448 -0.036325 -0.011836 -0.006579 0.000132 -0.016853 11 C -0.036272 -0.038495 -0.003735 0.000513 0.000026 -0.036265 12 H -0.011870 -0.003752 0.000523 -0.000245 0.000266 0.000322 13 C -0.016853 -0.036324 0.000322 0.000124 0.000133 0.096337 14 H 0.000132 0.000025 0.000264 -0.000007 0.000003 0.000132 15 H 0.000323 -0.003754 0.000002 -0.000005 0.000266 -0.011878 16 H 0.000123 0.000513 -0.000005 0.000000 -0.000007 -0.006567 7 8 9 10 11 12 1 C 0.003065 0.000587 -0.006569 0.096448 -0.036272 -0.011870 2 C -0.046140 -0.051624 0.000513 -0.036325 -0.038495 -0.003752 3 H -0.000016 0.001809 -0.000245 -0.011836 -0.003735 0.000523 4 H -0.000058 -0.000016 -0.000047 -0.006579 0.000513 -0.000245 5 H -0.002142 0.002194 -0.000007 0.000132 0.000026 0.000266 6 C 0.389710 0.397098 0.000123 -0.016853 -0.036265 0.000322 7 H 0.470999 -0.023628 0.000000 0.000124 0.000513 -0.000005 8 H -0.023628 0.469669 -0.000005 0.000322 -0.003737 0.000002 9 H 0.000000 -0.000005 0.470957 0.389716 -0.046129 -0.023619 10 C 0.000124 0.000322 0.389716 5.304084 0.441268 0.397114 11 C 0.000513 -0.003737 -0.046129 0.441268 5.272755 -0.051653 12 H -0.000005 0.000002 -0.023619 0.397114 -0.051653 0.469688 13 C -0.006577 -0.011841 0.003066 -0.106002 0.441317 0.000590 14 H -0.000007 0.000264 -0.002141 -0.040900 0.405905 0.002195 15 H -0.000246 0.000524 -0.000016 0.000590 -0.051657 0.001811 16 H -0.000047 -0.000246 -0.000058 0.003065 -0.046117 -0.000016 13 14 15 16 1 C -0.016853 0.000132 0.000323 0.000123 2 C -0.036324 0.000025 -0.003754 0.000513 3 H 0.000322 0.000264 0.000002 -0.000005 4 H 0.000124 -0.000007 -0.000005 0.000000 5 H 0.000133 0.000003 0.000266 -0.000007 6 C 0.096337 0.000132 -0.011878 -0.006567 7 H -0.006577 -0.000007 -0.000246 -0.000047 8 H -0.011841 0.000264 0.000524 -0.000246 9 H 0.003066 -0.002141 -0.000016 -0.000058 10 C -0.106002 -0.040900 0.000590 0.003065 11 C 0.441317 0.405905 -0.051657 -0.046117 12 H 0.000590 0.002195 0.001811 -0.000016 13 C 5.304155 -0.040905 0.397116 0.389716 14 H -0.040905 0.464201 0.002195 -0.002140 15 H 0.397116 0.002195 0.469706 -0.023621 16 H 0.389716 -0.002140 -0.023621 0.470952 Mulliken atomic charges: 1 1 C -0.414395 2 C -0.248171 3 H 0.218624 4 H 0.214463 5 H 0.210777 6 C -0.414404 7 H 0.214457 8 H 0.218626 9 H 0.214463 10 C -0.414367 11 C -0.248237 12 H 0.218651 13 C -0.414374 14 H 0.210784 15 H 0.218646 16 H 0.214457 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.018692 2 C -0.037394 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.018680 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.018747 11 C -0.037453 12 H 0.000000 13 C 0.018729 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 594.6485 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0005 Y= 0.0000 Z= -0.0002 Tot= 0.0005 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.9743 YY= -35.6219 ZZ= -36.6086 XY= 0.0002 XZ= -1.9067 YZ= 0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.2394 YY= 3.1130 ZZ= 2.1263 XY= 0.0002 XZ= -1.9067 YZ= 0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0051 YYY= 0.0014 ZZZ= 0.0007 XYY= -0.0001 XXY= -0.0035 XXZ= 0.0076 XZZ= 0.0044 YZZ= 0.0000 YYZ= 0.0005 XYZ= -0.0007 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -441.8782 YYYY= -307.7917 ZZZZ= -87.0819 XXXY= 0.0015 XXXZ= -13.5765 YYYX= -0.0008 YYYZ= 0.0008 ZZZX= -2.5951 ZZZY= 0.0008 XXYY= -116.4126 XXZZ= -78.7458 YYZZ= -68.7530 XXYZ= 0.0004 YYXZ= -4.1307 ZZXY= 0.0007 N-N= 2.277234953352D+02 E-N=-9.937202065593D+02 KE= 2.311162873637D+02 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001970408 -0.010967091 -0.001904685 2 6 -0.000022218 0.000079702 0.000017364 3 1 -0.000006196 -0.000029223 0.000022087 4 1 -0.000007180 0.000000020 -0.000020954 5 1 0.000008392 -0.000015518 -0.000007684 6 6 -0.001892014 -0.010970151 -0.001856745 7 1 0.000006096 0.000001866 -0.000008126 8 1 -0.000061997 -0.000003108 -0.000013975 9 1 -0.000014730 0.000010523 -0.000021222 10 6 0.001989368 0.010977337 0.001860135 11 6 0.000031124 -0.000008378 -0.000011991 12 1 -0.000019609 -0.000009054 0.000013139 13 6 0.001954639 0.010934430 0.001949645 14 1 -0.000001181 0.000011693 0.000001639 15 1 0.000011475 -0.000018311 -0.000020898 16 1 -0.000005561 0.000005263 0.000002271 ------------------------------------------------------------------- Cartesian Forces: Max 0.010977337 RMS 0.003260493 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003366011 RMS 0.001072688 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 -0.000114 -0.000361 -0.000187 2 6 0 -0.000020 -0.000092 1.381320 3 1 0 0.931299 -0.000012 -0.533091 4 1 0 -0.830833 0.418650 -0.537512 5 1 0 -0.927260 0.203100 1.888023 6 6 0 1.034186 -0.550304 2.113180 7 1 0 0.991963 -0.551403 3.186588 8 1 0 2.023283 -0.581211 1.698416 9 1 0 -0.342709 -2.133963 -1.441283 10 6 0 -0.384580 -2.134280 -0.367684 11 6 0 0.649594 -2.685429 0.363952 12 1 0 -1.373473 -2.103163 0.047661 13 6 0 0.649846 -2.685020 1.745251 14 1 0 1.576542 -2.889323 -0.142961 15 1 0 -0.281317 -2.684020 2.278294 16 1 0 1.480203 -3.103843 2.282897 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381507 0.000000 3 H 1.073087 2.128926 0.000000 4 H 1.074422 2.132490 1.811189 0.000000 5 H 2.113370 1.076015 3.058969 2.437002 0.000000 6 C 2.416306 1.381280 2.704840 3.382800 2.113193 7 H 3.382808 2.132361 3.760814 4.258228 2.436998 8 H 2.704953 2.128850 2.551440 3.760994 3.058889 9 H 2.597380 3.554986 2.646063 2.751526 4.109481 10 C 2.199199 2.785976 2.512767 2.597197 3.293335 11 C 2.786450 2.944159 2.845260 3.555222 3.626687 12 H 2.512008 2.843928 3.173719 2.645076 2.984105 13 C 3.267475 2.786325 3.532609 4.127491 3.293764 14 H 3.294287 3.627208 2.986077 4.110208 4.467325 15 H 3.531653 2.843793 4.071636 4.225789 2.984127 16 H 4.127397 3.554880 4.226683 5.069867 4.109461 6 7 8 9 10 6 C 0.000000 7 H 1.074238 0.000000 8 H 1.072985 1.810847 0.000000 9 H 4.127713 5.069815 4.226897 0.000000 10 C 3.267501 4.127132 3.532506 1.074415 0.000000 11 C 2.786838 3.555074 2.845268 2.132522 1.381511 12 H 3.531935 4.225648 4.071766 1.811181 1.073028 13 C 2.200022 2.597463 2.512874 3.382724 2.416164 14 H 3.294743 4.110169 2.986239 2.437157 2.113431 15 H 2.512081 2.644672 3.173207 3.760529 2.704455 16 H 2.597748 2.751360 2.645794 4.258308 3.382758 11 12 13 14 15 11 C 0.000000 12 H 2.128820 0.000000 13 C 1.381299 2.704475 0.000000 14 H 1.075995 3.058917 2.113256 0.000000 15 H 2.128686 2.550671 1.072939 3.058801 0.000000 16 H 2.132447 3.760466 1.074230 2.437229 1.810863 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.069943 1.208213 0.253741 2 6 0 -1.440007 0.000035 -0.304757 3 1 0 -0.895552 1.275618 1.310415 4 1 0 -1.358180 2.129210 -0.218559 5 1 0 -1.803228 0.000128 -1.317614 6 6 0 -1.070502 -1.208093 0.253659 7 1 0 -1.358233 -2.129018 -0.218671 8 1 0 -0.895653 -1.275822 1.310134 9 1 0 1.358443 2.129121 0.218311 10 6 0 1.069921 1.208056 -0.253666 11 6 0 1.440386 -0.000076 0.304677 12 1 0 0.894721 1.275237 -1.310160 13 6 0 1.070248 -1.208108 -0.253574 14 1 0 1.804329 -0.000021 1.317253 15 1 0 0.894530 -1.275433 -1.309883 16 1 0 1.358207 -2.129187 0.218296 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609852 3.6647210 2.3301955 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 227.7187898219 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615201779 A.U. after 12 cycles Convg = 0.9471D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001976713 -0.010989401 -0.001920086 2 6 0.000092082 0.000036634 0.000026533 3 1 -0.000113545 -0.000019363 0.000069538 4 1 0.000104179 -0.000059100 0.000030073 5 1 0.000009170 -0.000018355 -0.000011414 6 6 -0.001981331 -0.010810343 -0.001960324 7 1 -0.000005434 -0.000006230 0.000017566 8 1 -0.000075423 -0.000015937 -0.000018273 9 1 -0.000035532 0.000021517 0.000112793 10 6 0.001986405 0.011004665 0.001856069 11 6 -0.000026096 0.000004446 0.000095636 12 1 0.000081852 -0.000015985 -0.000046031 13 6 0.001902501 0.010849853 0.001764182 14 1 -0.000003925 0.000015573 0.000001376 15 1 0.000019252 -0.000002486 -0.000028106 16 1 0.000022559 0.000004513 0.000010469 ------------------------------------------------------------------- Cartesian Forces: Max 0.011004665 RMS 0.003246871 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003327594 RMS 0.001057841 Numerically estimating second derivatives. Iteration 1 RMS(Cart)= 0.00018713 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 -0.000031 0.000030 -0.000098 2 6 0 -0.000057 -0.000072 1.381244 3 1 0 0.931188 0.000006 -0.533045 4 1 0 -0.830564 0.418709 -0.537538 5 1 0 -0.927301 0.203121 1.887940 6 6 0 1.034124 -0.550706 2.113133 7 1 0 0.991761 -0.551499 3.186752 8 1 0 2.023384 -0.581224 1.698350 9 1 0 -0.342910 -2.134058 -1.441118 10 6 0 -0.384643 -2.134682 -0.367731 11 6 0 0.649556 -2.685409 0.363875 12 1 0 -1.373372 -2.103176 0.047595 13 6 0 0.649928 -2.684628 1.745339 14 1 0 1.576501 -2.889301 -0.143044 15 1 0 -0.281428 -2.684002 2.278340 16 1 0 1.480472 -3.103784 2.282871 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381342 0.000000 3 H 1.072940 2.128783 0.000000 4 H 1.074206 2.132332 1.810829 0.000000 5 H 2.113235 1.076015 3.058824 2.436960 0.000000 6 C 2.416306 1.381445 2.704836 3.382733 2.113328 7 H 3.382876 2.132519 3.760947 4.258228 2.437040 8 H 2.704957 2.128993 2.551440 3.760862 3.059033 9 H 2.597775 3.554880 2.646158 2.751523 4.109324 10 C 2.200017 2.786284 2.513092 2.597592 3.293608 11 C 2.786758 2.944159 2.845212 3.555116 3.626687 12 H 2.512333 2.843881 3.173565 2.645170 2.984100 13 C 3.267475 2.786017 3.532337 4.127237 3.293491 14 H 3.294560 3.627207 2.986072 4.110051 4.467325 15 H 3.531925 2.843841 4.071636 4.225817 2.984132 16 H 4.127651 3.554986 4.226654 5.069867 4.109618 6 7 8 9 10 6 C 0.000000 7 H 1.074455 0.000000 8 H 1.073132 1.811207 0.000000 9 H 4.127460 5.069815 4.226926 0.000000 10 C 3.267501 4.127385 3.532778 1.074198 0.000000 11 C 2.786530 3.555181 2.845315 2.132365 1.381346 12 H 3.531663 4.225620 4.071767 1.810821 1.072881 13 C 2.199205 2.597068 2.512549 3.382657 2.416164 14 H 3.294470 4.110326 2.986245 2.437115 2.113297 15 H 2.511756 2.644578 3.173361 3.760397 2.704459 16 H 2.597353 2.751363 2.645700 4.258308 3.382825 11 12 13 14 15 11 C 0.000000 12 H 2.128677 0.000000 13 C 1.381465 2.704471 0.000000 14 H 1.075995 3.058772 2.113390 0.000000 15 H 2.128828 2.550671 1.073086 3.058945 0.000000 16 H 2.132605 3.760598 1.074446 2.437270 1.811223 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 1.070340 -1.208181 0.253836 2 6 0 1.440007 -0.000114 -0.304757 3 1 0 0.895585 -1.275621 1.310299 4 1 0 1.358221 -2.129122 -0.218296 5 1 0 1.803228 -0.000215 -1.317614 6 6 0 1.070105 1.208125 0.253564 7 1 0 1.358192 2.129106 -0.218933 8 1 0 0.895620 1.275819 1.310250 9 1 0 -1.358484 -2.129032 0.218048 10 6 0 -1.070319 -1.208024 -0.253761 11 6 0 -1.440386 -0.000003 0.304677 12 1 0 -0.894754 -1.275240 -1.310044 13 6 0 -1.069850 1.208140 -0.253479 14 1 0 -1.804329 -0.000065 1.317253 15 1 0 -0.894496 1.275431 -1.310000 16 1 0 -1.358166 2.129275 0.218558 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5609850 3.6647211 2.3301955 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 227.7187892847 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.615201713 A.U. after 12 cycles Convg = 0.3757D-08 -V/T = 2.0022 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.001918243 -0.010882581 -0.001719302 2 6 0.000035056 0.000067011 -0.000090103 3 1 -0.000013991 -0.000045041 0.000029301 4 1 -0.000035313 0.000000763 -0.000029166 5 1 0.000011126 -0.000019391 -0.000007419 6 6 -0.001888984 -0.010997459 -0.001852834 7 1 0.000026921 -0.000009057 -0.000142060 8 1 -0.000163554 0.000003719 0.000045142 9 1 -0.000003205 0.000018598 -0.000046930 10 6 0.002078683 0.010817501 0.001963721 11 6 -0.000083199 0.000034807 -0.000020898 12 1 -0.000006198 0.000003773 0.000017428 13 6 0.001961210 0.010956701 0.001964741 14 1 -0.000001965 0.000014531 0.000005384 15 1 0.000118602 -0.000028317 -0.000068258 16 1 -0.000116945 0.000064443 -0.000048749 ------------------------------------------------------------------- Cartesian Forces: Max 0.010997459 RMS 0.003247062 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003314377 RMS 0.001058094 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 --- -0.04172 -0.00019 0.01621 0.01711 0.01739 Eigenvalues --- 0.01857 0.02062 0.02100 0.02169 0.02218 Eigenvalues --- 0.02397 0.02402 0.02424 0.02566 0.02609 Eigenvalues --- 0.02855 0.10579 0.12559 0.13773 0.14439 Eigenvalues --- 0.15078 0.15215 0.15258 0.15347 0.15673 Eigenvalues --- 0.15750 0.15997 0.18772 0.32778 0.33018 Eigenvalues --- 0.33535 0.33756 0.33817 0.34933 0.35818 Eigenvalues --- 0.36470 0.36481 0.36639 0.43582 0.43874 Eigenvalues --- 0.45360 0.461641000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10946 -0.00095 -0.00702 0.21713 0.37503 R6 R7 R8 R9 R10 1 0.15401 0.09945 -0.00003 0.10920 0.15394 R11 R12 R13 R14 R15 1 -0.03249 -0.15290 0.03264 0.09958 -0.03240 R16 R17 R18 R19 R20 1 0.21711 0.00694 0.00078 -0.15299 -0.37441 R21 R22 R23 R24 R25 1 -0.09937 -0.21754 -0.21750 0.03254 -0.09951 R26 R27 R28 R29 R30 1 -0.00702 -0.10947 -0.00093 0.10922 -0.00003 R31 R32 A1 A2 A3 1 0.00075 0.00695 0.04774 0.05005 0.01653 A4 A5 A6 A7 A8 1 0.01142 -0.00041 -0.01110 -0.05011 -0.04765 A9 A10 A11 A12 A13 1 -0.01627 0.05009 0.01648 0.04773 -0.00041 A14 A15 A16 A17 A18 1 0.01143 -0.01112 -0.04763 -0.05015 -0.01623 D1 D2 D3 D4 D5 1 0.11814 0.11609 -0.16270 -0.16476 -0.16398 D6 D7 D8 D9 D10 1 0.11635 -0.16267 0.11766 -0.16471 -0.16266 D11 D12 D13 D14 D15 1 0.11610 0.11816 0.11632 -0.16394 0.11764 D16 1 -0.16262 RFO step: Lambda0=2.682639742D-09 Lambda=-7.51264563D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.302 Iteration 1 RMS(Cart)= 0.01561274 RMS(Int)= 0.00039236 Iteration 2 RMS(Cart)= 0.00030337 RMS(Int)= 0.00027235 Iteration 3 RMS(Cart)= 0.00000018 RMS(Int)= 0.00027234 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61025 0.00121 0.00000 0.00026 0.00016 2.61042 R2 2.02754 0.00071 0.00000 -0.00025 -0.00025 2.02729 R3 2.03002 0.00066 0.00000 0.00080 0.00081 2.03083 R4 4.90897 -0.00117 0.00000 -0.06849 -0.06851 4.84046 R5 4.15740 -0.00337 0.00000 -0.10036 -0.10044 4.05696 R6 5.26628 -0.00164 0.00000 -0.04276 -0.04284 5.22344 R7 4.74760 -0.00130 0.00000 -0.06350 -0.06366 4.68395 R8 2.03337 -0.00001 0.00000 -0.00108 -0.00108 2.03230 R9 2.61013 0.00122 0.00000 -0.00023 -0.00032 2.60981 R10 5.26539 -0.00163 0.00000 -0.04261 -0.04269 5.22270 R11 5.37427 -0.00032 0.00000 -0.01791 -0.01761 5.35666 R12 5.26547 -0.00163 0.00000 -0.04270 -0.04278 5.22268 R13 5.37411 -0.00032 0.00000 -0.01809 -0.01779 5.35632 R14 4.74904 -0.00132 0.00000 -0.06374 -0.06390 4.68514 R15 5.37679 -0.00035 0.00000 -0.01830 -0.01800 5.35878 R16 4.90862 -0.00117 0.00000 -0.06843 -0.06844 4.84018 R17 2.03008 0.00063 0.00000 0.00084 0.00085 2.03093 R18 2.02763 0.00067 0.00000 -0.00022 -0.00022 2.02741 R19 5.26643 -0.00164 0.00000 -0.04285 -0.04293 5.22350 R20 4.15741 -0.00335 0.00000 -0.10058 -0.10066 4.05675 R21 4.74713 -0.00129 0.00000 -0.06423 -0.06438 4.68274 R22 4.90892 -0.00117 0.00000 -0.06875 -0.06876 4.84015 R23 4.90838 -0.00117 0.00000 -0.06862 -0.06864 4.83974 R24 5.37689 -0.00036 0.00000 -0.01851 -0.01821 5.35869 R25 4.74863 -0.00130 0.00000 -0.06447 -0.06463 4.68400 R26 2.03000 0.00066 0.00000 0.00080 0.00081 2.03082 R27 2.61026 0.00122 0.00000 0.00027 0.00018 2.61044 R28 2.02743 0.00073 0.00000 -0.00024 -0.00024 2.02719 R29 2.61017 0.00122 0.00000 -0.00022 -0.00031 2.60986 R30 2.03334 0.00000 0.00000 -0.00107 -0.00107 2.03226 R31 2.02754 0.00068 0.00000 -0.00022 -0.00022 2.02733 R32 2.03006 0.00063 0.00000 0.00085 0.00085 2.03092 A1 2.09060 -0.00038 0.00000 -0.00809 -0.00869 2.08191 A2 2.09475 -0.00051 0.00000 -0.01163 -0.01205 2.08270 A3 2.00707 0.00003 0.00000 -0.00308 -0.00355 2.00352 A4 2.06110 -0.00001 0.00000 0.00284 0.00263 2.06373 A5 2.12919 -0.00009 0.00000 -0.01658 -0.01711 2.11208 A6 2.06113 -0.00001 0.00000 0.00289 0.00268 2.06380 A7 2.09485 -0.00052 0.00000 -0.01163 -0.01205 2.08280 A8 2.09074 -0.00039 0.00000 -0.00806 -0.00866 2.08208 A9 2.00699 0.00005 0.00000 -0.00304 -0.00350 2.00349 A10 2.09481 -0.00051 0.00000 -0.01163 -0.01205 2.08276 A11 2.00716 0.00003 0.00000 -0.00308 -0.00355 2.00360 A12 2.09050 -0.00038 0.00000 -0.00808 -0.00868 2.08182 A13 2.12895 -0.00008 0.00000 -0.01656 -0.01710 2.11185 A14 2.06122 -0.00001 0.00000 0.00283 0.00262 2.06384 A15 2.06123 -0.00001 0.00000 0.00289 0.00268 2.06390 A16 2.09050 -0.00037 0.00000 -0.00802 -0.00862 2.08188 A17 2.09497 -0.00053 0.00000 -0.01166 -0.01207 2.08290 A18 2.00710 0.00004 0.00000 -0.00305 -0.00351 2.00358 D1 2.92592 -0.00104 0.00000 -0.02111 -0.02096 2.90496 D2 -0.48902 -0.00147 0.00000 -0.06621 -0.06588 -0.55490 D3 0.25116 0.00105 0.00000 0.03484 0.03467 0.28583 D4 3.11941 0.00061 0.00000 -0.01026 -0.01026 3.10915 D5 -3.11912 -0.00061 0.00000 0.01035 0.01035 -3.10878 D6 0.48895 0.00147 0.00000 0.06619 0.06587 0.55481 D7 -0.25088 -0.00105 0.00000 -0.03476 -0.03459 -0.28547 D8 -2.92599 0.00104 0.00000 0.02108 0.02093 -2.90506 D9 3.11931 0.00061 0.00000 -0.01022 -0.01022 3.10909 D10 0.25114 0.00104 0.00000 0.03485 0.03467 0.28582 D11 -0.48899 -0.00147 0.00000 -0.06618 -0.06586 -0.55485 D12 2.92603 -0.00103 0.00000 -0.02111 -0.02097 2.90506 D13 0.48883 0.00147 0.00000 0.06617 0.06585 0.55468 D14 -3.11922 -0.00061 0.00000 0.01035 0.01035 -3.10887 D15 -2.92619 0.00104 0.00000 0.02109 0.02094 -2.90524 D16 -0.25105 -0.00104 0.00000 -0.03473 -0.03455 -0.28560 Item Value Threshold Converged? Maximum Force 0.003366 0.000450 NO RMS Force 0.001073 0.000300 NO Maximum Displacement 0.051060 0.001800 NO RMS Displacement 0.015707 0.001200 NO Predicted change in Energy=-2.255957D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003466 -0.026995 0.001282 2 6 0 -0.000511 0.002823 1.382329 3 1 0 0.930675 -0.010120 -0.525964 4 1 0 -0.830257 0.404376 -0.532803 5 1 0 -0.926716 0.207995 1.888918 6 6 0 1.025406 -0.574672 2.104342 7 1 0 0.985292 -0.562458 3.178244 8 1 0 2.015467 -0.587669 1.691266 9 1 0 -0.336744 -2.123125 -1.432680 10 6 0 -0.376175 -2.110352 -0.358819 11 6 0 0.650101 -2.688279 0.362968 12 1 0 -1.365819 -2.096960 0.054950 13 6 0 0.653525 -2.657970 1.743709 14 1 0 1.575957 -2.893987 -0.144004 15 1 0 -0.280487 -2.674023 2.271245 16 1 0 1.480363 -3.089259 2.277881 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.381372 0.000000 3 H 1.072797 2.123407 0.000000 4 H 1.074667 2.125430 1.809071 0.000000 5 H 2.114422 1.075446 3.054362 2.431583 0.000000 6 C 2.404452 1.381053 2.691877 3.369948 2.114180 7 H 3.370082 2.125244 3.745560 4.242977 2.431406 8 H 2.691931 2.123273 2.535043 3.745501 3.054274 9 H 2.561461 3.543584 2.625506 2.727929 4.100634 10 C 2.146849 2.763734 2.479269 2.561312 3.275691 11 C 2.764128 2.950326 2.835747 3.543781 3.633632 12 H 2.478637 2.834624 3.156937 2.624683 2.978098 13 C 3.223308 2.763725 3.498476 4.094151 3.275974 14 H 3.276481 3.634067 2.979760 4.101246 4.474196 15 H 3.498033 2.834442 4.048169 4.200175 2.978224 16 H 4.094156 3.543441 4.200571 5.044243 4.100879 6 7 8 9 10 6 C 0.000000 7 H 1.074721 0.000000 8 H 1.072857 1.809144 0.000000 9 H 4.094349 5.044213 4.201138 0.000000 10 C 3.223338 4.093945 3.498766 1.074661 0.000000 11 C 2.764159 3.543621 2.835694 2.125469 1.381383 12 H 3.497904 4.199689 4.048282 1.809067 1.072744 13 C 2.146738 2.561080 2.478665 3.369887 2.404327 14 H 3.276795 4.101493 2.980014 2.431736 2.114485 15 H 2.478001 2.623652 3.156051 3.745093 2.691490 16 H 2.561299 2.727723 2.624577 4.243060 3.370041 11 12 13 14 15 11 C 0.000000 12 H 2.123316 0.000000 13 C 1.381077 2.691540 0.000000 14 H 1.075427 3.054321 2.114247 0.000000 15 H 2.123139 2.534346 1.072814 3.054209 0.000000 16 H 2.125326 3.745241 1.074715 2.431624 1.809160 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.042771 1.202306 0.254663 2 6 0 -1.445505 0.000041 -0.293564 3 1 0 -0.877195 1.267358 1.312607 4 1 0 -1.347387 2.121606 -0.211176 5 1 0 -1.818695 0.000246 -1.302184 6 6 0 -1.042977 -1.202146 0.254181 7 1 0 -1.347359 -2.121371 -0.212082 8 1 0 -0.877274 -1.267685 1.312137 9 1 0 1.347683 2.121491 0.210948 10 6 0 1.042803 1.202137 -0.254597 11 6 0 1.445823 -0.000105 0.293498 12 1 0 0.876550 1.266981 -1.312394 13 6 0 1.042718 -1.202190 -0.254108 14 1 0 1.819617 0.000053 1.301874 15 1 0 0.876278 -1.267365 -1.311927 16 1 0 1.347235 -2.121569 0.211752 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6073288 3.7391326 2.3676316 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 228.9403838836 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.616933236 A.U. after 12 cycles Convg = 0.6570D-08 -V/T = 2.0019 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002252369 -0.006000520 -0.004003851 2 6 -0.001678440 -0.004459601 -0.000521707 3 1 0.000067982 -0.000621099 -0.000703857 4 1 0.000071528 -0.000504798 -0.001031004 5 1 -0.000223046 0.000386917 0.000203777 6 6 0.000642213 -0.007371434 0.001542192 7 1 0.000721927 -0.000848524 0.000252106 8 1 0.000405159 -0.000807665 0.000093018 9 1 -0.000721620 0.000850076 -0.000294625 10 6 -0.000372112 0.007416037 -0.001436377 11 6 0.001553598 0.004591841 0.000269942 12 1 -0.000489630 0.000798341 -0.000080263 13 6 0.002196557 0.005862373 0.004213754 14 1 0.000224853 -0.000387273 -0.000218493 15 1 -0.000046271 0.000572053 0.000701694 16 1 -0.000100328 0.000523275 0.001013695 ------------------------------------------------------------------- Cartesian Forces: Max 0.007416037 RMS 0.002432891 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004833406 RMS 0.001657236 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 --- -0.04138 0.00235 0.01616 0.01717 0.01740 Eigenvalues --- 0.01864 0.02064 0.02106 0.02188 0.02366 Eigenvalues --- 0.02432 0.02483 0.02658 0.02710 0.02726 Eigenvalues --- 0.03052 0.10189 0.12842 0.13692 0.14335 Eigenvalues --- 0.14866 0.15015 0.15323 0.15327 0.15565 Eigenvalues --- 0.15676 0.15944 0.18872 0.32626 0.32871 Eigenvalues --- 0.33406 0.33595 0.33778 0.34846 0.35775 Eigenvalues --- 0.36468 0.36481 0.36630 0.43830 0.43975 Eigenvalues --- 0.45441 0.460521000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10962 -0.00110 -0.00678 0.21814 0.37647 R6 R7 R8 R9 R10 1 0.15566 0.10074 -0.00003 0.10934 0.15560 R11 R12 R13 R14 R15 1 -0.03115 -0.15436 0.03144 0.10086 -0.03106 R16 R17 R18 R19 R20 1 0.21813 0.00670 0.00092 -0.15444 -0.37539 R21 R22 R23 R24 R25 1 -0.10036 -0.21816 -0.21812 0.03134 -0.10049 R26 R27 R28 R29 R30 1 -0.00678 -0.10963 -0.00108 0.10936 -0.00003 R31 R32 A1 A2 A3 1 0.00090 0.00671 0.05291 0.05359 0.02209 A4 A5 A6 A7 A8 1 0.01073 -0.00038 -0.01043 -0.05360 -0.05276 A9 A10 A11 A12 A13 1 -0.02178 0.05363 0.02203 0.05290 -0.00038 A14 A15 A16 A17 A18 1 0.01074 -0.01044 -0.05274 -0.05364 -0.02173 D1 D2 D3 D4 D5 1 0.11633 0.11419 -0.16014 -0.16228 -0.16159 D6 D7 D8 D9 D10 1 0.11417 -0.15998 0.11578 -0.16223 -0.16009 D11 D12 D13 D14 D15 1 0.11421 0.11635 0.11415 -0.16155 0.11576 D16 1 -0.15994 RFO step: Lambda0=1.125760870D-08 Lambda=-5.27764643D-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)= 0.02231668 RMS(Int)= 0.00013798 Iteration 2 RMS(Cart)= 0.00007619 RMS(Int)= 0.00002787 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00002787 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.61042 0.00466 0.00000 0.01040 0.01037 2.62078 R2 2.02729 0.00082 0.00000 0.00059 0.00058 2.02787 R3 2.03083 0.00109 0.00000 0.00202 0.00203 2.03285 R4 4.84046 -0.00148 0.00000 -0.08926 -0.08927 4.75119 R5 4.05696 -0.00314 0.00000 -0.09134 -0.09142 3.96553 R6 5.22344 -0.00201 0.00000 -0.07602 -0.07599 5.14746 R7 4.68395 -0.00106 0.00000 -0.04769 -0.04770 4.63625 R8 2.03230 0.00036 0.00000 0.00022 0.00022 2.03252 R9 2.60981 0.00483 0.00000 0.01047 0.01044 2.62025 R10 5.22270 -0.00200 0.00000 -0.07574 -0.07571 5.14699 R11 5.35666 0.00047 0.00000 -0.03731 -0.03727 5.31939 R12 5.22268 -0.00197 0.00000 -0.07625 -0.07622 5.14647 R13 5.35632 0.00048 0.00000 -0.03790 -0.03786 5.31846 R14 4.68514 -0.00107 0.00000 -0.04813 -0.04813 4.63701 R15 5.35878 0.00045 0.00000 -0.03807 -0.03803 5.32075 R16 4.84018 -0.00148 0.00000 -0.08915 -0.08916 4.75102 R17 2.03093 0.00106 0.00000 0.00200 0.00200 2.03293 R18 2.02741 0.00075 0.00000 0.00051 0.00050 2.02791 R19 5.22350 -0.00198 0.00000 -0.07655 -0.07652 5.14698 R20 4.05675 -0.00311 0.00000 -0.09173 -0.09182 3.96493 R21 4.68274 -0.00101 0.00000 -0.04757 -0.04757 4.63517 R22 4.84015 -0.00149 0.00000 -0.09008 -0.09009 4.75006 R23 4.83974 -0.00149 0.00000 -0.08992 -0.08993 4.74981 R24 5.35869 0.00045 0.00000 -0.03873 -0.03869 5.31999 R25 4.68400 -0.00101 0.00000 -0.04801 -0.04801 4.63599 R26 2.03082 0.00109 0.00000 0.00202 0.00203 2.03285 R27 2.61044 0.00467 0.00000 0.01041 0.01037 2.62081 R28 2.02719 0.00085 0.00000 0.00061 0.00060 2.02780 R29 2.60986 0.00483 0.00000 0.01047 0.01044 2.62029 R30 2.03226 0.00037 0.00000 0.00023 0.00023 2.03250 R31 2.02733 0.00076 0.00000 0.00052 0.00052 2.02784 R32 2.03092 0.00106 0.00000 0.00200 0.00201 2.03292 A1 2.08191 -0.00007 0.00000 -0.00009 -0.00013 2.08178 A2 2.08270 0.00073 0.00000 0.00001 -0.00001 2.08269 A3 2.00352 -0.00070 0.00000 -0.00666 -0.00668 1.99684 A4 2.06373 -0.00116 0.00000 -0.00306 -0.00307 2.06067 A5 2.11208 0.00275 0.00000 0.00296 0.00294 2.11503 A6 2.06380 -0.00116 0.00000 -0.00294 -0.00295 2.06085 A7 2.08280 0.00073 0.00000 0.00002 -0.00001 2.08279 A8 2.08208 -0.00005 0.00000 -0.00002 -0.00005 2.08203 A9 2.00349 -0.00070 0.00000 -0.00671 -0.00673 1.99676 A10 2.08276 0.00073 0.00000 0.00001 -0.00002 2.08274 A11 2.00360 -0.00070 0.00000 -0.00668 -0.00670 1.99690 A12 2.08182 -0.00006 0.00000 -0.00007 -0.00011 2.08171 A13 2.11185 0.00276 0.00000 0.00302 0.00300 2.11485 A14 2.06384 -0.00117 0.00000 -0.00308 -0.00309 2.06075 A15 2.06390 -0.00116 0.00000 -0.00296 -0.00297 2.06093 A16 2.08188 -0.00004 0.00000 0.00004 0.00001 2.08189 A17 2.08290 0.00072 0.00000 -0.00001 -0.00003 2.08287 A18 2.00358 -0.00070 0.00000 -0.00673 -0.00675 1.99683 D1 2.90496 -0.00037 0.00000 -0.00937 -0.00936 2.89560 D2 -0.55490 0.00091 0.00000 -0.02068 -0.02063 -0.57554 D3 0.28583 -0.00010 0.00000 0.00673 0.00672 0.29254 D4 3.10915 0.00118 0.00000 -0.00458 -0.00456 3.10459 D5 -3.10878 -0.00119 0.00000 0.00454 0.00452 -3.10425 D6 0.55481 -0.00094 0.00000 0.02060 0.02055 0.57537 D7 -0.28547 0.00010 0.00000 -0.00679 -0.00678 -0.29224 D8 -2.90506 0.00034 0.00000 0.00927 0.00926 -2.89581 D9 3.10909 0.00117 0.00000 -0.00453 -0.00451 3.10458 D10 0.28582 -0.00011 0.00000 0.00675 0.00673 0.29255 D11 -0.55485 0.00091 0.00000 -0.02066 -0.02061 -0.57546 D12 2.90506 -0.00037 0.00000 -0.00938 -0.00937 2.89569 D13 0.55468 -0.00094 0.00000 0.02059 0.02054 0.57522 D14 -3.10887 -0.00118 0.00000 0.00455 0.00453 -3.10434 D15 -2.90524 0.00034 0.00000 0.00929 0.00928 -2.89596 D16 -0.28560 0.00010 0.00000 -0.00674 -0.00673 -0.29234 Item Value Threshold Converged? Maximum Force 0.004833 0.000450 NO RMS Force 0.001657 0.000300 NO Maximum Displacement 0.051057 0.001800 NO RMS Displacement 0.022351 0.001200 NO Predicted change in Energy=-1.865600D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.003786 -0.049756 -0.011148 2 6 0 0.002775 -0.018164 1.375335 3 1 0 0.928725 -0.018081 -0.541214 4 1 0 -0.832974 0.381068 -0.544115 5 1 0 -0.925117 0.181262 1.881384 6 6 0 1.030392 -0.600215 2.101844 7 1 0 0.988168 -0.588632 3.176733 8 1 0 2.024267 -0.601431 1.697122 9 1 0 -0.338903 -2.097146 -1.431432 10 6 0 -0.380879 -2.084958 -0.356584 11 6 0 0.646903 -2.667191 0.370110 12 1 0 -1.374550 -2.083620 0.048488 13 6 0 0.653439 -2.635100 1.756323 14 1 0 1.574619 -2.866968 -0.136094 15 1 0 -0.279036 -2.666050 2.286466 16 1 0 1.482565 -3.065692 2.289648 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386858 0.000000 3 H 1.073103 2.128507 0.000000 4 H 1.075740 2.131233 1.806353 0.000000 5 H 2.117521 1.075565 3.057032 2.435459 0.000000 6 C 2.416043 1.386577 2.708315 3.381738 2.117386 7 H 3.381856 2.131072 3.761940 4.254597 2.435432 8 H 2.708418 2.128421 2.559425 3.761951 3.057029 9 H 2.514222 3.509537 2.592658 2.678242 4.063193 10 C 2.098469 2.723669 2.453799 2.514129 3.231169 11 C 2.723916 2.905636 2.815620 3.509662 3.587322 12 H 2.453396 2.814899 3.149488 2.592137 2.948083 13 C 3.199984 2.723393 3.493314 4.074151 3.231002 14 H 3.231665 3.587589 2.949145 4.063585 4.428386 15 H 3.492819 2.814405 4.057856 4.195708 2.947660 16 H 4.074159 3.509013 4.196242 5.027136 4.062798 6 7 8 9 10 6 C 0.000000 7 H 1.075781 0.000000 8 H 1.073121 1.806354 0.000000 9 H 4.074286 5.027118 4.196377 0.000000 10 C 3.200003 4.074017 3.493320 1.075736 0.000000 11 C 2.723666 3.509132 2.815218 2.131271 1.386873 12 H 3.492922 4.195634 4.057934 1.806352 1.073063 13 C 2.098150 2.513492 2.453259 3.381703 2.415956 14 H 3.231519 4.063196 2.948816 2.435589 2.117576 15 H 2.452827 2.591148 3.148838 3.761648 2.708090 16 H 2.513624 2.677158 2.591738 4.254675 3.381835 11 12 13 14 15 11 C 0.000000 12 H 2.128442 0.000000 13 C 1.386600 2.708056 0.000000 14 H 1.075551 3.057008 2.117445 0.000000 15 H 2.128329 2.558891 1.073088 3.056992 0.000000 16 H 2.131141 3.761698 1.075777 2.435608 1.806367 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -1.017723 1.208135 0.255077 2 6 0 -1.423045 -0.000024 -0.292137 3 1 0 -0.866546 1.279727 1.315062 4 1 0 -1.321833 2.127359 -0.213710 5 1 0 -1.789810 0.000063 -1.303237 6 6 0 -1.017730 -1.207908 0.254974 7 1 0 -1.321483 -2.127238 -0.213931 8 1 0 -0.866324 -1.279698 1.314932 9 1 0 1.322112 2.127242 0.213532 10 6 0 1.017800 1.207981 -0.255041 11 6 0 1.423246 -0.000177 0.292118 12 1 0 0.866191 1.279406 -1.314936 13 6 0 1.017516 -1.207975 -0.254934 14 1 0 1.790383 -0.000134 1.303068 15 1 0 0.865623 -1.279485 -1.314808 16 1 0 1.321303 -2.127433 0.213688 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5685859 3.8698421 2.4094200 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 229.8866185870 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.618421099 A.U. after 10 cycles Convg = 0.9028D-08 -V/T = 2.0020 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002420032 -0.004917368 0.000942834 2 6 0.000630013 -0.001237454 -0.000830462 3 1 0.000295034 -0.000779933 -0.000380083 4 1 0.000424962 -0.000041898 0.000032361 5 1 -0.000162140 0.000291210 0.000162549 6 6 -0.003024419 -0.004510789 -0.000492233 7 1 0.000239678 0.000077556 -0.000379784 8 1 0.000300036 -0.000772076 -0.000333067 9 1 -0.000238365 -0.000057651 0.000350425 10 6 0.003226784 0.004504613 0.000635656 11 6 -0.000781743 0.001359441 0.000547546 12 1 -0.000349607 0.000774810 0.000326210 13 6 0.002439612 0.004828656 -0.000750854 14 1 0.000172408 -0.000296364 -0.000154932 15 1 -0.000302431 0.000739888 0.000375850 16 1 -0.000449791 0.000037359 -0.000052014 ------------------------------------------------------------------- Cartesian Forces: Max 0.004917368 RMS 0.001653810 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001413758 RMS 0.000612298 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 --- -0.04132 0.00237 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 0.02876 Eigenvalues --- 0.03036 0.10127 0.12863 0.13624 0.14267 Eigenvalues --- 0.14860 0.15001 0.15316 0.15348 0.15553 Eigenvalues --- 0.15664 0.15936 0.18925 0.32554 0.32725 Eigenvalues --- 0.33127 0.33317 0.33715 0.34787 0.35739 Eigenvalues --- 0.36461 0.36481 0.36593 0.43897 0.44212 Eigenvalues --- 0.45362 0.460091000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10981 -0.00121 -0.00675 0.21824 0.37635 R6 R7 R8 R9 R10 1 0.15506 0.10059 -0.00003 0.10953 0.15501 R11 R12 R13 R14 R15 1 -0.03038 -0.15436 0.03027 0.10068 -0.03029 R16 R17 R18 R19 R20 1 0.21822 0.00667 0.00105 -0.15443 -0.37619 R21 R22 R23 R24 R25 1 -0.10085 -0.21903 -0.21900 0.03016 -0.10095 R26 R27 R28 R29 R30 1 -0.00675 -0.10983 -0.00120 0.10956 -0.00003 R31 R32 A1 A2 A3 1 0.00103 0.00667 0.05382 0.05484 0.02329 A4 A5 A6 A7 A8 1 0.01058 -0.00043 -0.01028 -0.05489 -0.05370 A9 A10 A11 A12 A13 1 -0.02302 0.05488 0.02323 0.05382 -0.00043 A14 A15 A16 A17 A18 1 0.01059 -0.01029 -0.05369 -0.05494 -0.02296 D1 D2 D3 D4 D5 1 0.11595 0.11364 -0.15942 -0.16172 -0.16092 D6 D7 D8 D9 D10 1 0.11404 -0.15942 0.11554 -0.16167 -0.15936 D11 D12 D13 D14 D15 1 0.11367 0.11598 0.11404 -0.16087 0.11554 D16 1 -0.15937 RFO step: Lambda0=3.413762484D-09 Lambda=-2.87047150D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.412 Iteration 1 RMS(Cart)= 0.01831357 RMS(Int)= 0.00020714 Iteration 2 RMS(Cart)= 0.00017126 RMS(Int)= 0.00009817 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00009817 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62078 -0.00053 0.00000 -0.00011 -0.00014 2.62064 R2 2.02787 0.00124 0.00000 0.00302 0.00303 2.03090 R3 2.03285 -0.00020 0.00000 -0.00064 -0.00064 2.03222 R4 4.75119 -0.00027 0.00000 -0.05981 -0.05981 4.69138 R5 3.96553 -0.00141 0.00000 -0.09342 -0.09340 3.87213 R6 5.14746 -0.00063 0.00000 -0.04057 -0.04063 5.10683 R7 4.63625 -0.00122 0.00000 -0.09178 -0.09186 4.54439 R8 2.03252 0.00027 0.00000 0.00036 0.00036 2.03289 R9 2.62025 -0.00038 0.00000 -0.00006 -0.00009 2.62016 R10 5.14699 -0.00063 0.00000 -0.04034 -0.04040 5.10659 R11 5.31939 -0.00060 0.00000 -0.04567 -0.04553 5.27386 R12 5.14647 -0.00059 0.00000 -0.04026 -0.04031 5.10615 R13 5.31846 -0.00059 0.00000 -0.04582 -0.04568 5.27277 R14 4.63701 -0.00123 0.00000 -0.09222 -0.09230 4.54470 R15 5.32075 -0.00062 0.00000 -0.04639 -0.04626 5.27449 R16 4.75102 -0.00028 0.00000 -0.05969 -0.05970 4.69132 R17 2.03293 -0.00023 0.00000 -0.00069 -0.00068 2.03225 R18 2.02791 0.00120 0.00000 0.00301 0.00302 2.03092 R19 5.14698 -0.00060 0.00000 -0.04052 -0.04057 5.10641 R20 3.96493 -0.00140 0.00000 -0.09324 -0.09321 3.87172 R21 4.63517 -0.00119 0.00000 -0.09172 -0.09180 4.54337 R22 4.75006 -0.00027 0.00000 -0.05950 -0.05951 4.69055 R23 4.74981 -0.00027 0.00000 -0.05936 -0.05937 4.69045 R24 5.31999 -0.00061 0.00000 -0.04663 -0.04650 5.27350 R25 4.63599 -0.00119 0.00000 -0.09220 -0.09228 4.54371 R26 2.03285 -0.00020 0.00000 -0.00064 -0.00063 2.03221 R27 2.62081 -0.00054 0.00000 -0.00013 -0.00015 2.62066 R28 2.02780 0.00126 0.00000 0.00305 0.00306 2.03086 R29 2.62029 -0.00038 0.00000 -0.00009 -0.00012 2.62018 R30 2.03250 0.00028 0.00000 0.00037 0.00037 2.03287 R31 2.02784 0.00121 0.00000 0.00303 0.00304 2.03088 R32 2.03292 -0.00023 0.00000 -0.00069 -0.00068 2.03224 A1 2.08178 -0.00013 0.00000 -0.00500 -0.00522 2.07656 A2 2.08269 -0.00004 0.00000 -0.00533 -0.00547 2.07722 A3 1.99684 -0.00026 0.00000 -0.00557 -0.00573 1.99111 A4 2.06067 0.00002 0.00000 0.00193 0.00190 2.06257 A5 2.11503 -0.00005 0.00000 -0.01020 -0.01037 2.10465 A6 2.06085 0.00000 0.00000 0.00190 0.00187 2.06272 A7 2.08279 -0.00004 0.00000 -0.00529 -0.00543 2.07736 A8 2.08203 -0.00014 0.00000 -0.00506 -0.00528 2.07675 A9 1.99676 -0.00025 0.00000 -0.00553 -0.00568 1.99107 A10 2.08274 -0.00004 0.00000 -0.00535 -0.00549 2.07725 A11 1.99690 -0.00026 0.00000 -0.00560 -0.00576 1.99115 A12 2.08171 -0.00012 0.00000 -0.00498 -0.00520 2.07650 A13 2.11485 -0.00004 0.00000 -0.01013 -0.01031 2.10454 A14 2.06075 0.00001 0.00000 0.00189 0.00187 2.06262 A15 2.06093 -0.00001 0.00000 0.00186 0.00184 2.06277 A16 2.08189 -0.00013 0.00000 -0.00502 -0.00524 2.07665 A17 2.08287 -0.00004 0.00000 -0.00533 -0.00546 2.07741 A18 1.99683 -0.00025 0.00000 -0.00556 -0.00572 1.99112 D1 2.89560 -0.00059 0.00000 -0.01868 -0.01862 2.87698 D2 -0.57554 -0.00073 0.00000 -0.04007 -0.03995 -0.61549 D3 0.29254 0.00035 0.00000 0.01534 0.01528 0.30782 D4 3.10459 0.00021 0.00000 -0.00605 -0.00605 3.09854 D5 -3.10425 -0.00023 0.00000 0.00592 0.00592 -3.09833 D6 0.57537 0.00070 0.00000 0.03991 0.03980 0.61516 D7 -0.29224 -0.00036 0.00000 -0.01547 -0.01541 -0.30765 D8 -2.89581 0.00057 0.00000 0.01852 0.01847 -2.87734 D9 3.10458 0.00021 0.00000 -0.00604 -0.00604 3.09855 D10 0.29255 0.00034 0.00000 0.01537 0.01530 0.30785 D11 -0.57546 -0.00073 0.00000 -0.04013 -0.04001 -0.61546 D12 2.89569 -0.00059 0.00000 -0.01872 -0.01867 2.87703 D13 0.57522 0.00070 0.00000 0.04000 0.03988 0.61510 D14 -3.10434 -0.00023 0.00000 0.00594 0.00594 -3.09840 D15 -2.89596 0.00057 0.00000 0.01860 0.01854 -2.87742 D16 -0.29234 -0.00036 0.00000 -0.01546 -0.01540 -0.30773 Item Value Threshold Converged? Maximum Force 0.001414 0.000450 NO RMS Force 0.000612 0.000300 NO Maximum Displacement 0.045568 0.001800 NO RMS Displacement 0.018335 0.001200 NO Predicted change in Energy=-1.067040D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.013989 -0.073870 -0.008302 2 6 0 -0.002020 -0.019415 1.377361 3 1 0 0.920037 -0.039808 -0.538801 4 1 0 -0.837346 0.367973 -0.540608 5 1 0 -0.925788 0.194866 1.885291 6 6 0 1.017145 -0.622649 2.098380 7 1 0 0.980388 -0.599673 3.172927 8 1 0 2.012703 -0.621696 1.693559 9 1 0 -0.330885 -2.085895 -1.427627 10 6 0 -0.367614 -2.062499 -0.353109 11 6 0 0.651706 -2.665820 0.368127 12 1 0 -1.363097 -2.063666 0.051806 13 6 0 0.663581 -2.611055 1.753532 14 1 0 1.575387 -2.880240 -0.139880 15 1 0 -0.270450 -2.644538 2.284039 16 1 0 1.486852 -3.052690 2.286171 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.386785 0.000000 3 H 1.074706 2.126566 0.000000 4 H 1.075403 2.127544 1.804074 0.000000 5 H 2.118795 1.075758 3.055873 2.433675 0.000000 6 C 2.408839 1.386527 2.702565 3.374127 2.118661 7 H 3.374237 2.127412 3.754199 4.246273 2.433681 8 H 2.702577 2.126460 2.552634 3.754161 3.055857 9 H 2.482570 3.499493 2.557595 2.657965 4.065859 10 C 2.049045 2.702291 2.404954 2.482539 3.227644 11 C 2.702416 2.906780 2.791139 3.499568 3.601916 12 H 2.404786 2.790804 3.107654 2.557389 2.941747 13 C 3.162352 2.702060 3.454254 4.048515 3.227483 14 H 3.227870 3.602021 2.942223 4.066050 4.451233 15 H 3.453829 2.790231 4.021231 4.168360 2.941204 16 H 4.048518 3.499062 4.168837 5.009343 4.065483 6 7 8 9 10 6 C 0.000000 7 H 1.075421 0.000000 8 H 1.074717 1.804076 0.000000 9 H 4.048580 5.009330 4.168703 0.000000 10 C 3.162360 4.048443 3.454080 1.075400 0.000000 11 C 2.702197 3.499128 2.790614 2.127564 1.386791 12 H 3.454062 4.168523 4.021275 1.804072 1.074683 13 C 2.048826 2.482077 2.404429 3.374096 2.408778 14 H 3.227718 4.065673 2.941728 2.433753 2.118826 15 H 2.404247 2.556597 3.106983 3.753958 2.702362 16 H 2.482134 2.657091 2.556842 4.246311 3.374214 11 12 13 14 15 11 C 0.000000 12 H 2.126517 0.000000 13 C 1.386537 2.702393 0.000000 14 H 1.075749 3.055851 2.118693 0.000000 15 H 2.126392 2.552284 1.074697 3.055823 0.000000 16 H 2.127447 3.754033 1.075417 2.433783 1.804080 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.992035 1.204499 0.255893 2 6 0 -1.426853 -0.000062 -0.276213 3 1 0 -0.827155 1.276371 1.315441 4 1 0 -1.313567 2.123149 -0.201482 5 1 0 -1.823207 -0.000014 -1.276293 6 6 0 -0.992007 -1.204340 0.255840 7 1 0 -1.313231 -2.123124 -0.201522 8 1 0 -0.826769 -1.276264 1.315340 9 1 0 1.313691 2.123090 0.201378 10 6 0 0.992072 1.204415 -0.255878 11 6 0 1.426950 -0.000139 0.276214 12 1 0 0.827017 1.276175 -1.315383 13 6 0 0.991901 -1.204363 -0.255822 14 1 0 1.823454 -0.000114 1.276224 15 1 0 0.826462 -1.276108 -1.315282 16 1 0 1.313136 -2.123220 0.201377 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6051340 3.9511493 2.4426580 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 231.0583317643 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619104113 A.U. after 10 cycles Convg = 0.4721D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.000953541 -0.001380339 -0.002406919 2 6 -0.001202887 -0.002740849 -0.000289406 3 1 -0.000519183 0.000223779 0.000178320 4 1 -0.000077010 -0.000145731 -0.000549605 5 1 -0.000107292 0.000068937 0.000075925 6 6 0.002293588 -0.001993856 0.000123851 7 1 0.000333574 -0.000351372 0.000278107 8 1 -0.000429982 0.000195120 0.000385773 9 1 -0.000335319 0.000364716 -0.000292447 10 6 -0.002122330 0.002008578 -0.000019714 11 6 0.001080370 0.002831468 0.000049493 12 1 0.000400559 -0.000177681 -0.000385700 13 6 -0.000964870 0.001286941 0.002565865 14 1 0.000114848 -0.000072830 -0.000070352 15 1 0.000515040 -0.000256886 -0.000181336 16 1 0.000067353 0.000140004 0.000538145 ------------------------------------------------------------------- Cartesian Forces: Max 0.002831468 RMS 0.001085497 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002372800 RMS 0.000831564 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 --- -0.04106 0.00391 0.01612 0.01723 0.01741 Eigenvalues --- 0.01989 0.02068 0.02110 0.02204 0.02459 Eigenvalues --- 0.02489 0.02543 0.02748 0.02810 0.02993 Eigenvalues --- 0.03289 0.09743 0.12871 0.13522 0.14166 Eigenvalues --- 0.14685 0.14842 0.15237 0.15325 0.15478 Eigenvalues --- 0.15625 0.15873 0.18859 0.32369 0.32613 Eigenvalues --- 0.33103 0.33326 0.33639 0.34715 0.35722 Eigenvalues --- 0.36467 0.36481 0.36659 0.43867 0.44258 Eigenvalues --- 0.45399 0.459111000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.000001000.000001000.000001000.000001000.00000 Eigenvalues --- 1000.00000 Eigenvectors required to have negative eigenvalues: R1 R2 R3 R4 R5 1 -0.10987 -0.00127 -0.00651 0.21896 0.37769 R6 R7 R8 R9 R10 1 0.15570 0.10123 -0.00003 0.10957 0.15565 R11 R12 R13 R14 R15 1 -0.02912 -0.15478 0.02924 0.10130 -0.02902 R16 R17 R18 R19 R20 1 0.21895 0.00642 0.00110 -0.15484 -0.37713 R21 R22 R23 R24 R25 1 -0.10116 -0.21942 -0.21939 0.02912 -0.10123 R26 R27 R28 R29 R30 1 -0.00651 -0.10988 -0.00125 0.10959 -0.00003 R31 R32 A1 A2 A3 1 0.00109 0.00643 0.05683 0.05646 0.02686 A4 A5 A6 A7 A8 1 0.01025 -0.00039 -0.00997 -0.05651 -0.05669 A9 A10 A11 A12 A13 1 -0.02656 0.05651 0.02680 0.05684 -0.00039 A14 A15 A16 A17 A18 1 0.01025 -0.00998 -0.05668 -0.05657 -0.02650 D1 D2 D3 D4 D5 1 0.11447 0.11213 -0.15808 -0.16042 -0.15966 D6 D7 D8 D9 D10 1 0.11238 -0.15803 0.11401 -0.16036 -0.15801 D11 D12 D13 D14 D15 1 0.11217 0.11451 0.11239 -0.15960 0.11402 D16 1 -0.15797 RFO step: Lambda0=3.398458390D-10 Lambda=-1.09194330D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.728 Iteration 1 RMS(Cart)= 0.02464959 RMS(Int)= 0.00019310 Iteration 2 RMS(Cart)= 0.00012460 RMS(Int)= 0.00003118 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003118 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62064 0.00224 0.00000 0.00667 0.00669 2.62734 R2 2.03090 -0.00081 0.00000 -0.00345 -0.00344 2.02746 R3 2.03222 0.00069 0.00000 0.00171 0.00171 2.03393 R4 4.69138 -0.00071 0.00000 -0.09121 -0.09122 4.60016 R5 3.87213 -0.00098 0.00000 -0.08787 -0.08778 3.78436 R6 5.10683 -0.00121 0.00000 -0.08836 -0.08837 5.01846 R7 4.54439 0.00036 0.00000 -0.02433 -0.02432 4.52007 R8 2.03289 0.00014 0.00000 0.00021 0.00021 2.03309 R9 2.62016 0.00237 0.00000 0.00693 0.00696 2.62711 R10 5.10659 -0.00121 0.00000 -0.08807 -0.08807 5.01852 R11 5.27386 0.00034 0.00000 -0.03825 -0.03829 5.23556 R12 5.10615 -0.00118 0.00000 -0.08807 -0.08807 5.01808 R13 5.27277 0.00035 0.00000 -0.03799 -0.03803 5.23474 R14 4.54470 0.00036 0.00000 -0.02472 -0.02470 4.52000 R15 5.27449 0.00033 0.00000 -0.03901 -0.03905 5.23544 R16 4.69132 -0.00071 0.00000 -0.09112 -0.09113 4.60019 R17 2.03225 0.00067 0.00000 0.00168 0.00168 2.03393 R18 2.03092 -0.00085 0.00000 -0.00349 -0.00348 2.02744 R19 5.10641 -0.00118 0.00000 -0.08837 -0.08838 5.01803 R20 3.87172 -0.00097 0.00000 -0.08798 -0.08789 3.78383 R21 4.54337 0.00040 0.00000 -0.02397 -0.02396 4.51941 R22 4.69055 -0.00070 0.00000 -0.09089 -0.09090 4.59966 R23 4.69045 -0.00071 0.00000 -0.09074 -0.09075 4.59970 R24 5.27350 0.00034 0.00000 -0.03882 -0.03887 5.23463 R25 4.54371 0.00040 0.00000 -0.02439 -0.02438 4.51933 R26 2.03221 0.00069 0.00000 0.00171 0.00171 2.03393 R27 2.62066 0.00224 0.00000 0.00666 0.00669 2.62735 R28 2.03086 -0.00080 0.00000 -0.00341 -0.00340 2.02745 R29 2.62018 0.00237 0.00000 0.00692 0.00695 2.62713 R30 2.03287 0.00015 0.00000 0.00022 0.00022 2.03309 R31 2.03088 -0.00084 0.00000 -0.00345 -0.00344 2.02744 R32 2.03224 0.00067 0.00000 0.00168 0.00169 2.03393 A1 2.07656 0.00001 0.00000 -0.00149 -0.00151 2.07505 A2 2.07722 0.00035 0.00000 -0.00136 -0.00141 2.07582 A3 1.99111 -0.00027 0.00000 -0.00547 -0.00553 1.98558 A4 2.06257 -0.00046 0.00000 -0.00012 -0.00014 2.06242 A5 2.10465 0.00122 0.00000 -0.00226 -0.00225 2.10241 A6 2.06272 -0.00048 0.00000 -0.00020 -0.00023 2.06249 A7 2.07736 0.00035 0.00000 -0.00145 -0.00150 2.07586 A8 2.07675 0.00000 0.00000 -0.00166 -0.00168 2.07507 A9 1.99107 -0.00026 0.00000 -0.00547 -0.00553 1.98555 A10 2.07725 0.00035 0.00000 -0.00137 -0.00142 2.07583 A11 1.99115 -0.00027 0.00000 -0.00550 -0.00556 1.98559 A12 2.07650 0.00001 0.00000 -0.00144 -0.00147 2.07504 A13 2.10454 0.00123 0.00000 -0.00217 -0.00215 2.10239 A14 2.06262 -0.00047 0.00000 -0.00016 -0.00019 2.06243 A15 2.06277 -0.00048 0.00000 -0.00024 -0.00027 2.06251 A16 2.07665 0.00001 0.00000 -0.00158 -0.00160 2.07505 A17 2.07741 0.00034 0.00000 -0.00148 -0.00153 2.07588 A18 1.99112 -0.00026 0.00000 -0.00550 -0.00556 1.98555 D1 2.87698 -0.00002 0.00000 -0.00683 -0.00684 2.87014 D2 -0.61549 0.00077 0.00000 -0.01506 -0.01509 -0.63058 D3 0.30782 -0.00010 0.00000 0.01059 0.01059 0.31841 D4 3.09854 0.00069 0.00000 0.00235 0.00233 3.10087 D5 -3.09833 -0.00070 0.00000 -0.00273 -0.00271 -3.10105 D6 0.61516 -0.00079 0.00000 0.01519 0.01522 0.63038 D7 -0.30765 0.00010 0.00000 -0.01095 -0.01095 -0.31860 D8 -2.87734 0.00000 0.00000 0.00697 0.00698 -2.87036 D9 3.09855 0.00069 0.00000 0.00237 0.00235 3.10090 D10 0.30785 -0.00011 0.00000 0.01056 0.01057 0.31842 D11 -0.61546 0.00077 0.00000 -0.01505 -0.01508 -0.63054 D12 2.87703 -0.00002 0.00000 -0.00685 -0.00686 2.87017 D13 0.61510 -0.00079 0.00000 0.01521 0.01524 0.63034 D14 -3.09840 -0.00070 0.00000 -0.00270 -0.00268 -3.10108 D15 -2.87742 0.00000 0.00000 0.00703 0.00704 -2.87038 D16 -0.30773 0.00010 0.00000 -0.01088 -0.01088 -0.31861 Item Value Threshold Converged? Maximum Force 0.002373 0.000450 NO RMS Force 0.000832 0.000300 NO Maximum Displacement 0.075213 0.001800 NO RMS Displacement 0.024704 0.001200 NO Predicted change in Energy=-5.547144D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.006885 -0.097064 -0.020485 2 6 0 0.001582 -0.045234 1.368849 3 1 0 0.926376 -0.042728 -0.546937 4 1 0 -0.831622 0.344114 -0.553037 5 1 0 -0.926206 0.155393 1.875257 6 6 0 1.026344 -0.646961 2.090282 7 1 0 0.988882 -0.624596 3.165708 8 1 0 2.022282 -0.626175 1.691861 9 1 0 -0.339092 -2.060628 -1.420438 10 6 0 -0.376760 -2.038263 -0.345022 11 6 0 0.648089 -2.639859 0.376636 12 1 0 -1.372756 -2.059263 0.053259 13 6 0 0.656395 -2.587879 1.765854 14 1 0 1.575911 -2.840439 -0.129723 15 1 0 -0.276930 -2.642029 2.292195 16 1 0 1.481000 -3.029063 2.298606 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.390327 0.000000 3 H 1.072884 2.127320 0.000000 4 H 1.076308 2.130602 1.800067 0.000000 5 H 2.121962 1.075867 3.055869 2.437452 0.000000 6 C 2.413564 1.390208 2.707401 3.379557 2.121900 7 H 3.379596 2.130522 3.758486 4.252258 2.437459 8 H 2.707325 2.127218 2.560008 3.758430 3.055824 9 H 2.434299 3.458033 2.536993 2.603412 4.014605 10 C 2.002595 2.655685 2.391881 2.434315 3.169173 11 C 2.655655 2.852111 2.770473 3.458024 3.540861 12 H 2.391917 2.770540 3.116513 2.537053 2.902375 13 C 3.136097 2.655454 3.449592 4.023435 3.168932 14 H 3.169114 3.540820 2.902267 4.014572 4.388113 15 H 3.449386 2.770105 4.032987 4.161739 2.901890 16 H 4.023506 3.457797 4.162081 4.985820 4.014302 6 7 8 9 10 6 C 0.000000 7 H 1.076310 0.000000 8 H 1.072876 1.800040 0.000000 9 H 4.023435 4.985823 4.161748 0.000000 10 C 3.136101 4.023513 3.449390 1.076307 0.000000 11 C 2.655429 3.457795 2.770045 2.130612 1.390332 12 H 3.449600 4.162083 4.032994 1.800068 1.072883 13 C 2.002319 2.434054 2.391528 3.379562 2.413562 14 H 3.168879 4.014278 2.901790 2.437476 2.121971 15 H 2.391566 2.536797 3.116159 3.758395 2.707289 16 H 2.434034 2.602981 2.536730 4.252280 3.379604 11 12 13 14 15 11 C 0.000000 12 H 2.127317 0.000000 13 C 1.390215 2.707372 0.000000 14 H 1.075865 3.055872 2.121911 0.000000 15 H 2.127213 2.559938 1.072876 3.055826 0.000000 16 H 2.130537 3.758459 1.076309 2.437492 1.800043 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.967562 1.206851 0.257510 2 6 0 -1.397854 -0.000016 -0.282240 3 1 0 -0.829658 1.280131 1.318968 4 1 0 -1.285695 2.126157 -0.203041 5 1 0 -1.774868 -0.000025 -1.289885 6 6 0 -0.967509 -1.206713 0.257543 7 1 0 -1.285685 -2.126100 -0.202820 8 1 0 -0.829414 -1.279876 1.318976 9 1 0 1.285854 2.126065 0.203022 10 6 0 0.967671 1.206774 -0.257522 11 6 0 1.397833 -0.000126 0.282269 12 1 0 0.829816 1.280036 -1.318986 13 6 0 0.967421 -1.206788 -0.257555 14 1 0 1.774790 -0.000164 1.289934 15 1 0 0.829366 -1.279902 -1.318996 16 1 0 1.285498 -2.126215 0.202796 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5800547 4.1005872 2.4973639 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 232.3801139535 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619105185 A.U. after 11 cycles Convg = 0.6711D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.002789406 0.000808567 0.002287254 2 6 0.000630513 0.003133563 0.000391987 3 1 0.000966876 -0.000609865 -0.000608388 4 1 0.000290162 0.000584316 0.000246068 5 1 0.000085938 0.000091869 -0.000016255 6 6 -0.003227868 0.001067429 0.001259414 7 1 0.000111469 0.000678641 -0.000114738 8 1 0.000957393 -0.000583728 -0.000642965 9 1 -0.000112922 -0.000678802 0.000114372 10 6 0.003329580 -0.001092240 -0.001195115 11 6 -0.000725383 -0.003091366 -0.000563626 12 1 -0.000950362 0.000601980 0.000645253 13 6 0.002779988 -0.000826479 -0.002183523 14 1 -0.000083618 -0.000092927 0.000018646 15 1 -0.000973845 0.000594101 0.000610283 16 1 -0.000288517 -0.000585060 -0.000248669 ------------------------------------------------------------------- Cartesian Forces: Max 0.003329580 RMS 0.001316164 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001793700 RMS 0.000823540 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 --- -0.04099 0.00258 0.01610 0.01728 0.01744 Eigenvalues --- 0.02012 0.02067 0.02112 0.02205 0.02468 Eigenvalues --- 0.02519 0.02566 0.02783 0.02850 0.03141 Eigenvalues --- 0.03956 0.09833 0.12998 0.13492 0.14130 Eigenvalues --- 0.14721 0.14854 0.15292 0.15322 0.15481 Eigenvalues --- 0.15618 0.15894 0.18968 0.32312 0.32427 Eigenvalues --- 0.32735 0.32916 0.33559 0.34655 0.35645 Eigenvalues --- 0.36473 0.36481 0.36707 0.43879 0.44649 Eigenvalues --- 0.45300 0.458791000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.11007 0.00146 0.00653 -0.21950 -0.37716 R6 R7 R8 R9 R10 1 -0.15489 -0.10179 0.00003 -0.10980 -0.15486 R11 R12 R13 R14 R15 1 0.02875 0.15465 -0.02844 -0.10183 0.02866 R16 R17 R18 R19 R20 1 -0.21949 -0.00645 -0.00129 0.15470 0.37746 R21 R22 R23 R24 R25 1 0.10221 0.22078 0.22075 -0.02831 0.10226 R26 R27 R28 R29 R30 1 0.00654 0.11008 0.00145 -0.10982 0.00003 R31 R32 A1 A2 A3 1 -0.00128 -0.00646 -0.05780 -0.05816 -0.02806 A4 A5 A6 A7 A8 1 -0.01011 0.00044 0.00982 0.05828 0.05772 A9 A10 A11 A12 A13 1 0.02785 -0.05822 -0.02800 -0.05780 0.00044 A14 A15 A16 A17 A18 1 -0.01011 0.00982 0.05771 0.05834 0.02779 D1 D2 D3 D4 D5 1 -0.11396 -0.11153 0.15712 0.15955 0.15874 D6 D7 D8 D9 D10 1 -0.11200 0.15717 -0.11357 0.15948 0.15704 D11 D12 D13 D14 D15 1 -0.11158 -0.11401 -0.11202 0.15867 -0.11359 D16 1 0.15710 RFO step: Lambda0=8.181207378D-09 Lambda=-5.00316439D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01487731 RMS(Int)= 0.00010019 Iteration 2 RMS(Cart)= 0.00008107 RMS(Int)= 0.00003816 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00003816 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62734 -0.00135 0.00000 -0.00105 -0.00102 2.62631 R2 2.02746 0.00179 0.00000 0.00367 0.00369 2.03114 R3 2.03393 -0.00067 0.00000 -0.00103 -0.00102 2.03291 R4 4.60016 0.00097 0.00000 0.02472 0.02470 4.62486 R5 3.78436 0.00042 0.00000 0.00640 0.00658 3.79094 R6 5.01846 0.00158 0.00000 0.03147 0.03143 5.04989 R7 4.52007 -0.00104 0.00000 -0.03342 -0.03345 4.48662 R8 2.03309 -0.00006 0.00000 -0.00009 -0.00009 2.03301 R9 2.62711 -0.00126 0.00000 -0.00095 -0.00092 2.62619 R10 5.01852 0.00158 0.00000 0.03146 0.03142 5.04994 R11 5.23556 -0.00034 0.00000 -0.00422 -0.00422 5.23134 R12 5.01808 0.00160 0.00000 0.03158 0.03153 5.04961 R13 5.23474 -0.00033 0.00000 -0.00403 -0.00403 5.23071 R14 4.52000 -0.00104 0.00000 -0.03344 -0.03347 4.48653 R15 5.23544 -0.00034 0.00000 -0.00424 -0.00424 5.23119 R16 4.60019 0.00097 0.00000 0.02472 0.02470 4.62489 R17 2.03393 -0.00067 0.00000 -0.00103 -0.00101 2.03292 R18 2.02744 0.00178 0.00000 0.00367 0.00369 2.03113 R19 5.01803 0.00160 0.00000 0.03157 0.03153 5.04956 R20 3.78383 0.00041 0.00000 0.00679 0.00697 3.79080 R21 4.51941 -0.00102 0.00000 -0.03278 -0.03281 4.48660 R22 4.59966 0.00096 0.00000 0.02487 0.02485 4.62451 R23 4.59970 0.00096 0.00000 0.02487 0.02484 4.62454 R24 5.23463 -0.00033 0.00000 -0.00407 -0.00407 5.23056 R25 4.51933 -0.00102 0.00000 -0.03280 -0.03283 4.48651 R26 2.03393 -0.00067 0.00000 -0.00103 -0.00101 2.03291 R27 2.62735 -0.00136 0.00000 -0.00106 -0.00103 2.62631 R28 2.02745 0.00179 0.00000 0.00367 0.00369 2.03115 R29 2.62713 -0.00126 0.00000 -0.00096 -0.00093 2.62619 R30 2.03309 -0.00006 0.00000 -0.00008 -0.00008 2.03301 R31 2.02744 0.00178 0.00000 0.00367 0.00369 2.03113 R32 2.03393 -0.00067 0.00000 -0.00103 -0.00101 2.03292 A1 2.07505 -0.00020 0.00000 -0.00162 -0.00163 2.07342 A2 2.07582 0.00002 0.00000 0.00081 0.00079 2.07661 A3 1.98558 0.00000 0.00000 -0.00041 -0.00041 1.98518 A4 2.06242 0.00034 0.00000 0.00052 0.00053 2.06295 A5 2.10241 -0.00085 0.00000 -0.00168 -0.00169 2.10072 A6 2.06249 0.00033 0.00000 0.00053 0.00053 2.06303 A7 2.07586 0.00001 0.00000 0.00082 0.00081 2.07667 A8 2.07507 -0.00020 0.00000 -0.00159 -0.00160 2.07346 A9 1.98555 0.00000 0.00000 -0.00039 -0.00039 1.98516 A10 2.07583 0.00001 0.00000 0.00080 0.00078 2.07661 A11 1.98559 0.00000 0.00000 -0.00041 -0.00041 1.98518 A12 2.07504 -0.00020 0.00000 -0.00161 -0.00163 2.07341 A13 2.10239 -0.00084 0.00000 -0.00166 -0.00167 2.10072 A14 2.06243 0.00034 0.00000 0.00051 0.00052 2.06295 A15 2.06251 0.00033 0.00000 0.00052 0.00052 2.06303 A16 2.07505 -0.00020 0.00000 -0.00157 -0.00159 2.07346 A17 2.07588 0.00001 0.00000 0.00080 0.00079 2.07667 A18 1.98555 0.00000 0.00000 -0.00039 -0.00039 1.98516 D1 2.87014 -0.00020 0.00000 -0.00282 -0.00284 2.86730 D2 -0.63058 -0.00066 0.00000 -0.00463 -0.00466 -0.63524 D3 0.31841 0.00014 0.00000 -0.00047 -0.00045 0.31796 D4 3.10087 -0.00032 0.00000 -0.00228 -0.00227 3.09860 D5 -3.10105 0.00031 0.00000 0.00243 0.00242 -3.09863 D6 0.63038 0.00065 0.00000 0.00466 0.00469 0.63507 D7 -0.31860 -0.00015 0.00000 0.00062 0.00060 -0.31800 D8 -2.87036 0.00019 0.00000 0.00285 0.00287 -2.86749 D9 3.10090 -0.00032 0.00000 -0.00229 -0.00228 3.09862 D10 0.31842 0.00014 0.00000 -0.00047 -0.00045 0.31797 D11 -0.63054 -0.00066 0.00000 -0.00467 -0.00470 -0.63524 D12 2.87017 -0.00020 0.00000 -0.00284 -0.00286 2.86730 D13 0.63034 0.00065 0.00000 0.00470 0.00473 0.63507 D14 -3.10108 0.00031 0.00000 0.00245 0.00244 -3.09864 D15 -2.87038 0.00019 0.00000 0.00287 0.00289 -2.86749 D16 -0.31861 -0.00015 0.00000 0.00063 0.00060 -0.31801 Item Value Threshold Converged? Maximum Force 0.001794 0.000450 NO RMS Force 0.000824 0.000300 NO Maximum Displacement 0.052760 0.001800 NO RMS Displacement 0.014867 0.001200 NO Predicted change in Energy=-2.527912D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.017276 -0.094523 -0.013562 2 6 0 -0.003766 -0.032519 1.374773 3 1 0 0.917284 -0.052787 -0.542834 4 1 0 -0.837635 0.352038 -0.547302 5 1 0 -0.927086 0.183289 1.883004 6 6 0 1.015227 -0.643866 2.095353 7 1 0 0.982537 -0.616360 3.170279 8 1 0 2.011607 -0.635199 1.692359 9 1 0 -0.332510 -2.068840 -1.425056 10 6 0 -0.365488 -2.041265 -0.350145 11 6 0 0.653418 -2.652573 0.370714 12 1 0 -1.361974 -2.050107 0.052610 13 6 0 0.666629 -2.590504 1.758987 14 1 0 1.576816 -2.868359 -0.137382 15 1 0 -0.268023 -2.632074 2.288092 16 1 0 1.486850 -3.037027 2.292976 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389785 0.000000 3 H 1.074836 2.127431 0.000000 4 H 1.075771 2.130163 1.801011 0.000000 5 H 2.121768 1.075821 3.056488 2.437799 0.000000 6 C 2.411506 1.389721 2.705364 3.377653 2.121757 7 H 3.377689 2.130142 3.756206 4.251027 2.437863 8 H 2.705340 2.127395 2.555941 3.756181 3.056498 9 H 2.447370 3.477603 2.530765 2.624168 4.045846 10 C 2.006077 2.672311 2.374168 2.447385 3.201716 11 C 2.672287 2.881789 2.768227 3.477596 3.581497 12 H 2.374217 2.768305 3.088504 2.530836 2.920193 13 C 3.136810 2.672141 3.435289 4.029929 3.201443 14 H 3.201660 3.581458 2.920072 4.045808 4.434416 15 H 3.435063 2.767973 4.008967 4.155580 2.919714 16 H 4.029993 3.477370 4.155949 4.995615 4.045442 6 7 8 9 10 6 C 0.000000 7 H 1.075775 0.000000 8 H 1.074827 1.800996 0.000000 9 H 4.029917 4.995614 4.155537 0.000000 10 C 3.136807 4.030001 3.435029 1.075770 0.000000 11 C 2.672113 3.477362 2.767891 2.130162 1.389785 12 H 3.435316 4.155986 4.008964 1.801012 1.074837 13 C 2.006007 2.447200 2.374157 3.377653 2.411507 14 H 3.201384 4.045404 2.919589 2.437799 2.121767 15 H 2.374206 2.530861 3.088547 3.756176 2.705337 16 H 2.447183 2.623666 2.530788 4.251026 3.377689 11 12 13 14 15 11 C 0.000000 12 H 2.127430 0.000000 13 C 1.389722 2.705361 0.000000 14 H 1.075821 3.056488 2.121758 0.000000 15 H 2.127396 2.555933 1.074828 3.056500 0.000000 16 H 2.130142 3.756201 1.075774 2.437864 1.800998 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 0.969596 1.205771 -0.256891 2 6 0 1.415149 -0.000088 0.271210 3 1 0 0.806610 1.278100 -1.316832 4 1 0 1.297599 2.125451 0.194647 5 1 0 1.818470 -0.000167 1.268568 6 6 0 0.969470 -1.205735 -0.257099 7 1 0 1.297353 -2.125576 0.194208 8 1 0 0.806309 -1.277841 -1.317019 9 1 0 -1.297532 2.125485 -0.194649 10 6 0 -0.969570 1.205796 0.256900 11 6 0 -1.415128 -0.000050 -0.271226 12 1 0 -0.806638 1.278116 1.316852 13 6 0 -0.969512 -1.205710 0.257107 14 1 0 -1.818396 -0.000116 -1.268605 15 1 0 -0.806409 -1.277817 1.317039 16 1 0 -1.297401 -2.125541 -0.194213 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5991776 4.0566596 2.4790823 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 232.0585963994 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: 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= 1.00D-06 HarFok: IExCor= 205 AccDes= 1.00D-06 IRadAn= 1 IDoV=1 ScaDFX= 1.000000 1.000000 1.000000 1.000000 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619248296 A.U. after 12 cycles Convg = 0.5082D-08 -V/T = 2.0016 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 0.001762528 0.000846941 -0.000763524 2 6 -0.000373692 -0.000757104 -0.000065068 3 1 -0.000302337 0.000714867 0.000293353 4 1 -0.000175769 0.000115704 -0.000092162 5 1 -0.000049461 -0.000049719 0.000016560 6 6 0.001869713 0.000794813 -0.000533948 7 1 -0.000021392 0.000040170 0.000224121 8 1 -0.000267531 0.000699161 0.000351883 9 1 0.000019788 -0.000032829 -0.000226849 10 6 -0.001852508 -0.000799941 0.000578866 11 6 0.000332319 0.000773548 -0.000011739 12 1 0.000272977 -0.000695712 -0.000355241 13 6 -0.001739983 -0.000863939 0.000798037 14 1 0.000053794 0.000047380 -0.000008551 15 1 0.000297739 -0.000711656 -0.000292618 16 1 0.000173815 -0.000121684 0.000086879 ------------------------------------------------------------------- Cartesian Forces: Max 0.001869713 RMS 0.000677345 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000930329 RMS 0.000379421 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 --- -0.04094 0.00798 0.01610 0.01726 0.01742 Eigenvalues --- 0.02019 0.02069 0.02112 0.02209 0.02470 Eigenvalues --- 0.02542 0.02569 0.02787 0.02853 0.03155 Eigenvalues --- 0.05366 0.09605 0.13049 0.13460 0.14103 Eigenvalues --- 0.14627 0.14785 0.15216 0.15316 0.15449 Eigenvalues --- 0.15609 0.15848 0.18943 0.32251 0.32482 Eigenvalues --- 0.32947 0.33175 0.33566 0.34654 0.35682 Eigenvalues --- 0.36481 0.36484 0.37593 0.43840 0.45298 Eigenvalues --- 0.45361 0.458561000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 0.10995 0.00132 0.00642 -0.21908 -0.37777 R6 R7 R8 R9 R10 1 -0.15507 -0.10143 0.00003 -0.10967 -0.15504 R11 R12 R13 R14 R15 1 0.02866 0.15485 -0.02836 -0.10147 0.02856 R16 R17 R18 R19 R20 1 -0.21907 -0.00632 -0.00123 0.15491 0.37810 R21 R22 R23 R24 R25 1 0.10188 0.22047 0.22045 -0.02822 0.10193 R26 R27 R28 R29 R30 1 0.00642 0.10997 0.00131 -0.10969 0.00003 R31 R32 A1 A2 A3 1 -0.00122 -0.00632 -0.05827 -0.05764 -0.02865 A4 A5 A6 A7 A8 1 -0.01009 0.00042 0.00983 0.05773 0.05817 A9 A10 A11 A12 A13 1 0.02843 -0.05769 -0.02860 -0.05827 0.00042 A14 A15 A16 A17 A18 1 -0.01010 0.00984 0.05817 0.05778 0.02837 D1 D2 D3 D4 D5 1 -0.11360 -0.11114 0.15731 0.15978 0.15890 D6 D7 D8 D9 D10 1 -0.11162 0.15733 -0.11319 0.15970 0.15723 D11 D12 D13 D14 D15 1 -0.11119 -0.11366 -0.11165 0.15883 -0.11321 D16 1 0.15726 RFO step: Lambda0=3.601355325D-13 Lambda=-1.60091725D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00754589 RMS(Int)= 0.00002470 Iteration 2 RMS(Cart)= 0.00002454 RMS(Int)= 0.00000889 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000889 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62631 0.00042 0.00000 -0.00080 -0.00080 2.62551 R2 2.03114 -0.00093 0.00000 -0.00149 -0.00148 2.02966 R3 2.03291 0.00028 0.00000 0.00034 0.00033 2.03325 R4 4.62486 -0.00008 0.00000 0.02324 0.02324 4.64810 R5 3.79094 0.00021 0.00000 0.03069 0.03070 3.82163 R6 5.04989 -0.00046 0.00000 0.01039 0.01038 5.06027 R7 4.48662 0.00087 0.00000 0.03625 0.03623 4.52285 R8 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R9 2.62619 0.00045 0.00000 -0.00079 -0.00080 2.62540 R10 5.04994 -0.00046 0.00000 0.01032 0.01031 5.06025 R11 5.23134 0.00028 0.00000 0.01745 0.01747 5.24880 R12 5.04961 -0.00045 0.00000 0.01038 0.01037 5.05999 R13 5.23071 0.00029 0.00000 0.01757 0.01758 5.24829 R14 4.48653 0.00087 0.00000 0.03636 0.03635 4.52288 R15 5.23119 0.00028 0.00000 0.01765 0.01767 5.24886 R16 4.62489 -0.00008 0.00000 0.02320 0.02320 4.64809 R17 2.03292 0.00027 0.00000 0.00033 0.00033 2.03325 R18 2.03113 -0.00093 0.00000 -0.00148 -0.00148 2.02965 R19 5.04956 -0.00045 0.00000 0.01046 0.01045 5.06001 R20 3.79080 0.00021 0.00000 0.03056 0.03057 3.82137 R21 4.48660 0.00086 0.00000 0.03595 0.03594 4.52253 R22 4.62451 -0.00008 0.00000 0.02326 0.02326 4.64776 R23 4.62454 -0.00008 0.00000 0.02322 0.02322 4.64776 R24 5.23056 0.00029 0.00000 0.01779 0.01781 5.24836 R25 4.48651 0.00086 0.00000 0.03607 0.03606 4.52257 R26 2.03291 0.00028 0.00000 0.00034 0.00034 2.03325 R27 2.62631 0.00042 0.00000 -0.00079 -0.00080 2.62552 R28 2.03115 -0.00093 0.00000 -0.00149 -0.00149 2.02966 R29 2.62619 0.00045 0.00000 -0.00079 -0.00079 2.62540 R30 2.03301 0.00004 0.00000 0.00009 0.00009 2.03310 R31 2.03113 -0.00093 0.00000 -0.00148 -0.00148 2.02965 R32 2.03292 0.00027 0.00000 0.00033 0.00033 2.03324 A1 2.07342 0.00007 0.00000 0.00144 0.00143 2.07484 A2 2.07661 -0.00006 0.00000 0.00030 0.00030 2.07691 A3 1.98518 0.00005 0.00000 0.00151 0.00151 1.98669 A4 2.06295 -0.00004 0.00000 -0.00027 -0.00027 2.06268 A5 2.10072 0.00016 0.00000 0.00344 0.00341 2.10413 A6 2.06303 -0.00005 0.00000 -0.00028 -0.00029 2.06274 A7 2.07667 -0.00006 0.00000 0.00029 0.00029 2.07695 A8 2.07346 0.00006 0.00000 0.00142 0.00140 2.07487 A9 1.98516 0.00006 0.00000 0.00151 0.00151 1.98666 A10 2.07661 -0.00006 0.00000 0.00031 0.00031 2.07692 A11 1.98518 0.00005 0.00000 0.00152 0.00152 1.98669 A12 2.07341 0.00007 0.00000 0.00143 0.00142 2.07483 A13 2.10072 0.00017 0.00000 0.00342 0.00339 2.10411 A14 2.06295 -0.00004 0.00000 -0.00026 -0.00026 2.06269 A15 2.06303 -0.00005 0.00000 -0.00028 -0.00028 2.06275 A16 2.07346 0.00006 0.00000 0.00141 0.00139 2.07486 A17 2.07667 -0.00006 0.00000 0.00030 0.00029 2.07696 A18 1.98516 0.00006 0.00000 0.00151 0.00151 1.98667 D1 2.86730 0.00008 0.00000 0.00313 0.00314 2.87044 D2 -0.63524 0.00033 0.00000 0.01193 0.01194 -0.62330 D3 0.31796 -0.00004 0.00000 -0.00326 -0.00326 0.31470 D4 3.09860 0.00020 0.00000 0.00554 0.00554 3.10415 D5 -3.09863 -0.00021 0.00000 -0.00558 -0.00558 -3.10421 D6 0.63507 -0.00033 0.00000 -0.01189 -0.01190 0.62317 D7 -0.31800 0.00004 0.00000 0.00322 0.00323 -0.31478 D8 -2.86749 -0.00009 0.00000 -0.00309 -0.00309 -2.87058 D9 3.09862 0.00020 0.00000 0.00554 0.00554 3.10415 D10 0.31797 -0.00004 0.00000 -0.00326 -0.00326 0.31471 D11 -0.63524 0.00032 0.00000 0.01194 0.01195 -0.62329 D12 2.86730 0.00008 0.00000 0.00314 0.00315 2.87045 D13 0.63507 -0.00033 0.00000 -0.01190 -0.01191 0.62316 D14 -3.09864 -0.00021 0.00000 -0.00558 -0.00558 -3.10422 D15 -2.86749 -0.00009 0.00000 -0.00310 -0.00311 -2.87060 D16 -0.31801 0.00004 0.00000 0.00322 0.00322 -0.31479 Item Value Threshold Converged? Maximum Force 0.000930 0.000450 NO RMS Force 0.000379 0.000300 NO Maximum Displacement 0.018263 0.001800 NO RMS Displacement 0.007547 0.001200 NO Predicted change in Energy=-8.099768D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012818 -0.086770 -0.014639 2 6 0 -0.001904 -0.033231 1.373648 3 1 0 0.921377 -0.043123 -0.542805 4 1 0 -0.834592 0.358819 -0.547370 5 1 0 -0.926716 0.177759 1.881294 6 6 0 1.020244 -0.636501 2.095752 7 1 0 0.985590 -0.609704 3.170806 8 1 0 2.015989 -0.625737 1.693323 9 1 0 -0.335830 -2.075499 -1.425519 10 6 0 -0.370619 -2.048650 -0.350469 11 6 0 0.651530 -2.651884 0.371787 12 1 0 -1.366405 -2.059509 0.051867 13 6 0 0.662323 -2.598232 1.760012 14 1 0 1.576356 -2.862892 -0.135824 15 1 0 -0.271914 -2.641705 2.288104 16 1 0 1.483998 -3.043814 2.292898 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389362 0.000000 3 H 1.074051 2.127285 0.000000 4 H 1.075948 2.130113 1.801390 0.000000 5 H 2.121260 1.075870 3.056222 2.437145 0.000000 6 C 2.413124 1.389300 2.706262 3.378930 2.121241 7 H 3.378955 2.130081 3.757133 4.251580 2.437182 8 H 2.706229 2.127240 2.556928 3.757109 3.056215 9 H 2.459668 3.481049 2.547608 2.635491 4.044914 10 C 2.022321 2.677769 2.393405 2.459664 3.201079 11 C 2.677778 2.878897 2.777577 3.481055 3.574403 12 H 2.393391 2.777547 3.106991 2.547591 2.923268 13 C 3.148435 2.677630 3.449443 4.038430 3.200918 14 H 3.201096 3.574408 2.923308 4.044930 4.424894 15 H 3.449268 2.777277 4.023757 4.166493 2.922950 16 H 4.038477 3.480881 4.166761 5.002089 4.044687 6 7 8 9 10 6 C 0.000000 7 H 1.075947 0.000000 8 H 1.074045 1.801371 0.000000 9 H 4.038440 5.002091 4.166538 0.000000 10 C 3.148438 4.038471 3.449299 1.075948 0.000000 11 C 2.677643 3.480892 2.777315 2.130120 1.389365 12 H 3.449422 4.166725 4.023763 1.801391 1.074049 13 C 2.022181 2.459489 2.393239 3.378930 2.413118 14 H 3.200939 4.044708 2.922998 2.437161 2.121266 15 H 2.393222 2.547451 3.106830 3.757083 2.706201 16 H 2.459490 2.635152 2.547470 4.251592 3.378956 11 12 13 14 15 11 C 0.000000 12 H 2.127280 0.000000 13 C 1.389304 2.706237 0.000000 14 H 1.075869 3.056222 2.121249 0.000000 15 H 2.127234 2.556877 1.074043 3.056216 0.000000 16 H 2.130089 3.757110 1.075946 2.437202 1.801373 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.978027 1.206598 0.256650 2 6 0 -1.412362 -0.000021 -0.277906 3 1 0 -0.823724 1.278546 1.317121 4 1 0 -1.302639 2.125790 -0.198737 5 1 0 -1.804833 -0.000035 -1.279636 6 6 0 -0.977981 -1.206527 0.256710 7 1 0 -1.302569 -2.125790 -0.198547 8 1 0 -0.823551 -1.278382 1.317163 9 1 0 1.302710 2.125753 0.198719 10 6 0 0.978066 1.206563 -0.256650 11 6 0 1.412371 -0.000068 0.277912 12 1 0 0.823751 1.278496 -1.317119 13 6 0 0.977937 -1.206555 -0.256710 14 1 0 1.804850 -0.000094 1.279638 15 1 0 0.823486 -1.278381 -1.317161 16 1 0 1.302495 -2.125839 0.198527 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5886977 4.0302512 2.4697309 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 231.7032392582 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619321051 A.U. after 12 cycles Convg = 0.4127D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000020520 -0.000162739 0.000278942 2 6 0.000034900 0.000142108 -0.000038292 3 1 0.000111086 -0.000014620 -0.000068530 4 1 -0.000044358 -0.000069493 -0.000028836 5 1 0.000000922 -0.000040682 -0.000007937 6 6 -0.000212542 -0.000051598 -0.000164723 7 1 -0.000021924 -0.000079049 0.000022244 8 1 0.000123406 -0.000010190 -0.000053510 9 1 0.000020217 0.000082455 -0.000020923 10 6 0.000256386 0.000037858 0.000198317 11 6 -0.000080950 -0.000115811 -0.000048202 12 1 -0.000120112 0.000018052 0.000052014 13 6 0.000022092 0.000153630 -0.000229177 14 1 0.000001807 0.000039099 0.000012567 15 1 -0.000116543 0.000004891 0.000069275 16 1 0.000046134 0.000066087 0.000026770 ------------------------------------------------------------------- Cartesian Forces: Max 0.000278942 RMS 0.000103319 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000192806 RMS 0.000073451 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 --- -0.04101 0.00902 0.01611 0.01726 0.01743 Eigenvalues --- 0.02041 0.02068 0.02111 0.02206 0.02462 Eigenvalues --- 0.02548 0.02560 0.02773 0.02839 0.03169 Eigenvalues --- 0.05369 0.09750 0.13067 0.13499 0.14139 Eigenvalues --- 0.14691 0.14845 0.15260 0.15320 0.15479 Eigenvalues --- 0.15622 0.15875 0.19018 0.32295 0.32499 Eigenvalues --- 0.32920 0.33138 0.33629 0.34670 0.35680 Eigenvalues --- 0.36481 0.36484 0.37593 0.43867 0.45360 Eigenvalues --- 0.45424 0.459031000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.10995 -0.00134 -0.00650 0.21973 0.37784 R6 R7 R8 R9 R10 1 0.15522 0.10178 -0.00003 0.10968 0.15519 R11 R12 R13 R14 R15 1 -0.02869 -0.15428 0.02880 0.10183 -0.02860 R16 R17 R18 R19 R20 1 0.21973 0.00638 0.00123 -0.15434 -0.37711 R21 R22 R23 R24 R25 1 -0.10164 -0.21987 -0.21985 0.02868 -0.10169 R26 R27 R28 R29 R30 1 -0.00651 -0.10996 -0.00133 0.10970 -0.00003 R31 R32 A1 A2 A3 1 0.00122 0.00638 0.05768 0.05756 0.02793 A4 A5 A6 A7 A8 1 0.01020 -0.00031 -0.00997 -0.05762 -0.05757 A9 A10 A11 A12 A13 1 -0.02770 0.05761 0.02788 0.05768 -0.00032 A14 A15 A16 A17 A18 1 0.01021 -0.00997 -0.05757 -0.05767 -0.02764 D1 D2 D3 D4 D5 1 0.11398 0.11177 -0.15761 -0.15982 -0.15925 D6 D7 D8 D9 D10 1 0.11182 -0.15748 0.11358 -0.15975 -0.15754 D11 D12 D13 D14 D15 1 0.11182 0.11404 0.11184 -0.15918 0.11360 D16 1 -0.15742 RFO step: Lambda0=1.735196903D-09 Lambda=-3.15118826D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00114584 RMS(Int)= 0.00000079 Iteration 2 RMS(Cart)= 0.00000086 RMS(Int)= 0.00000040 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62551 -0.00019 0.00000 -0.00024 -0.00024 2.62527 R2 2.02966 0.00014 0.00000 0.00039 0.00039 2.03005 R3 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R4 4.64810 -0.00006 0.00000 -0.00478 -0.00478 4.64332 R5 3.82163 0.00000 0.00000 -0.00300 -0.00300 3.81864 R6 5.06027 0.00001 0.00000 -0.00141 -0.00141 5.05886 R7 4.52285 0.00001 0.00000 -0.00169 -0.00169 4.52117 R8 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R9 2.62540 -0.00015 0.00000 -0.00019 -0.00019 2.62521 R10 5.06025 0.00001 0.00000 -0.00140 -0.00140 5.05885 R11 5.24880 -0.00006 0.00000 -0.00080 -0.00080 5.24800 R12 5.05999 0.00002 0.00000 -0.00125 -0.00125 5.05874 R13 5.24829 -0.00005 0.00000 -0.00059 -0.00059 5.24770 R14 4.52288 0.00001 0.00000 -0.00171 -0.00171 4.52117 R15 5.24886 -0.00006 0.00000 -0.00084 -0.00084 5.24802 R16 4.64809 -0.00006 0.00000 -0.00477 -0.00477 4.64332 R17 2.03325 0.00006 0.00000 0.00014 0.00014 2.03338 R18 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R19 5.06001 0.00002 0.00000 -0.00127 -0.00127 5.05874 R20 3.82137 0.00000 0.00000 -0.00283 -0.00283 3.81854 R21 4.52253 0.00002 0.00000 -0.00155 -0.00155 4.52098 R22 4.64776 -0.00006 0.00000 -0.00458 -0.00458 4.64318 R23 4.64776 -0.00006 0.00000 -0.00458 -0.00458 4.64318 R24 5.24836 -0.00005 0.00000 -0.00064 -0.00064 5.24773 R25 4.52257 0.00002 0.00000 -0.00157 -0.00157 4.52099 R26 2.03325 0.00005 0.00000 0.00013 0.00013 2.03338 R27 2.62552 -0.00019 0.00000 -0.00025 -0.00025 2.62527 R28 2.02966 0.00014 0.00000 0.00039 0.00039 2.03005 R29 2.62540 -0.00015 0.00000 -0.00020 -0.00020 2.62521 R30 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03307 R31 2.02965 0.00014 0.00000 0.00040 0.00040 2.03005 R32 2.03324 0.00006 0.00000 0.00014 0.00014 2.03338 A1 2.07484 0.00002 0.00000 0.00000 0.00000 2.07484 A2 2.07691 0.00000 0.00000 0.00011 0.00011 2.07703 A3 1.98669 -0.00002 0.00000 -0.00004 -0.00004 1.98665 A4 2.06268 0.00007 0.00000 0.00017 0.00017 2.06285 A5 2.10413 -0.00016 0.00000 -0.00114 -0.00114 2.10298 A6 2.06274 0.00006 0.00000 0.00015 0.00015 2.06288 A7 2.07695 0.00000 0.00000 0.00010 0.00010 2.07706 A8 2.07487 0.00002 0.00000 -0.00001 -0.00001 2.07485 A9 1.98666 -0.00001 0.00000 -0.00002 -0.00002 1.98665 A10 2.07692 0.00000 0.00000 0.00011 0.00011 2.07703 A11 1.98669 -0.00002 0.00000 -0.00004 -0.00004 1.98665 A12 2.07483 0.00002 0.00000 0.00000 0.00000 2.07484 A13 2.10411 -0.00016 0.00000 -0.00113 -0.00113 2.10298 A14 2.06269 0.00007 0.00000 0.00017 0.00017 2.06285 A15 2.06275 0.00006 0.00000 0.00014 0.00014 2.06289 A16 2.07486 0.00002 0.00000 -0.00001 -0.00001 2.07485 A17 2.07696 0.00000 0.00000 0.00010 0.00010 2.07706 A18 1.98667 -0.00001 0.00000 -0.00002 -0.00002 1.98665 D1 2.87044 0.00003 0.00000 0.00080 0.00080 2.87124 D2 -0.62330 -0.00007 0.00000 -0.00176 -0.00176 -0.62506 D3 0.31470 0.00001 0.00000 0.00068 0.00068 0.31538 D4 3.10415 -0.00008 0.00000 -0.00188 -0.00188 3.10227 D5 -3.10421 0.00008 0.00000 0.00192 0.00192 -3.10229 D6 0.62317 0.00006 0.00000 0.00179 0.00179 0.62496 D7 -0.31478 -0.00002 0.00000 -0.00064 -0.00064 -0.31542 D8 -2.87058 -0.00003 0.00000 -0.00077 -0.00077 -2.87135 D9 3.10415 -0.00008 0.00000 -0.00189 -0.00189 3.10227 D10 0.31471 0.00001 0.00000 0.00068 0.00068 0.31539 D11 -0.62329 -0.00007 0.00000 -0.00177 -0.00177 -0.62506 D12 2.87045 0.00003 0.00000 0.00080 0.00080 2.87124 D13 0.62316 0.00006 0.00000 0.00180 0.00180 0.62496 D14 -3.10422 0.00008 0.00000 0.00192 0.00192 -3.10230 D15 -2.87060 -0.00003 0.00000 -0.00076 -0.00076 -2.87136 D16 -0.31479 -0.00002 0.00000 -0.00064 -0.00064 -0.31542 Item Value Threshold Converged? Maximum Force 0.000193 0.000450 YES RMS Force 0.000073 0.000300 YES Maximum Displacement 0.003821 0.001800 NO RMS Displacement 0.001146 0.001200 YES Predicted change in Energy=-1.574355D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012522 -0.087673 -0.014445 2 6 0 -0.001857 -0.032955 1.373670 3 1 0 0.921905 -0.043826 -0.542605 4 1 0 -0.834582 0.356797 -0.547813 5 1 0 -0.926942 0.177072 1.881184 6 6 0 1.020088 -0.637135 2.095107 7 1 0 0.985445 -0.611629 3.170267 8 1 0 2.016035 -0.626121 1.692623 9 1 0 -0.335762 -2.073509 -1.424940 10 6 0 -0.370486 -2.047974 -0.349784 11 6 0 0.651457 -2.652144 0.371730 12 1 0 -1.366461 -2.059067 0.052635 13 6 0 0.662062 -2.597378 1.759810 14 1 0 1.576548 -2.862177 -0.135770 15 1 0 -0.272388 -2.641108 2.287935 16 1 0 1.484070 -3.041845 2.293262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389233 0.000000 3 H 1.074258 2.127337 0.000000 4 H 1.076019 2.130126 1.801603 0.000000 5 H 2.121241 1.075855 3.056434 2.437388 0.000000 6 C 2.412136 1.389200 2.705399 3.378273 2.121231 7 H 3.378292 2.130115 3.756575 4.251408 2.437417 8 H 2.705375 2.127314 2.555862 3.756554 3.056434 9 H 2.457138 3.479593 2.545555 2.631456 4.042903 10 C 2.020736 2.677029 2.392501 2.457138 3.199640 11 C 2.677034 2.879384 2.777134 3.479597 3.574109 12 H 2.392498 2.777122 3.106787 2.545552 2.921830 13 C 3.146691 2.676968 3.448081 4.036362 3.199568 14 H 3.199647 3.574111 2.921844 4.042910 4.424093 15 H 3.447972 2.776964 4.022955 4.164729 2.921647 16 H 4.036388 3.479518 4.164887 4.999862 4.042797 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074256 1.801599 0.000000 9 H 4.036364 4.999860 4.164742 0.000000 10 C 3.146690 4.036384 3.447981 1.076019 0.000000 11 C 2.676972 3.479520 2.776977 2.130127 1.389234 12 H 3.448072 4.164873 4.022956 1.801603 1.074258 13 C 2.020683 2.457064 2.392407 3.378272 2.412133 14 H 3.199574 4.042803 2.921663 2.437393 2.121242 15 H 2.392401 2.545474 3.106678 3.756544 2.705364 16 H 2.457066 2.631295 2.545481 4.251410 3.378291 11 12 13 14 15 11 C 0.000000 12 H 2.127335 0.000000 13 C 1.389200 2.705390 0.000000 14 H 1.075855 3.056433 2.121232 0.000000 15 H 2.127311 2.555843 1.074256 3.056433 0.000000 16 H 2.130117 3.756566 1.076020 2.437423 1.801600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.977199 1.206074 0.256783 2 6 0 -1.412655 -0.000029 -0.277691 3 1 0 -0.822978 1.277967 1.317480 4 1 0 -1.300639 2.125684 -0.198761 5 1 0 -1.804275 -0.000040 -1.279738 6 6 0 -0.977152 -1.206063 0.256815 7 1 0 -1.300553 -2.125723 -0.198658 8 1 0 -0.822833 -1.277896 1.317499 9 1 0 1.300618 2.125697 0.198756 10 6 0 0.977186 1.206081 -0.256783 11 6 0 1.412659 -0.000017 0.277692 12 1 0 0.822961 1.277965 -1.317479 13 6 0 0.977162 -1.206053 -0.256814 14 1 0 1.804281 -0.000023 1.279738 15 1 0 0.822838 -1.277878 -1.317498 16 1 0 1.300574 -2.125713 0.198651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911865 4.0329393 2.4715664 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 231.7571269867 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: 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322392 A.U. after 8 cycles Convg = 0.4052D-08 -V/T = 2.0017 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054880 -0.000006475 -0.000051437 2 6 -0.000009896 -0.000046420 -0.000032480 3 1 -0.000016413 -0.000000076 0.000008210 4 1 0.000032332 0.000008570 -0.000001148 5 1 0.000007482 0.000004525 -0.000000683 6 6 0.000023697 -0.000038040 0.000080141 7 1 0.000021859 0.000015105 -0.000020803 8 1 -0.000015112 0.000005745 0.000008845 9 1 -0.000023018 -0.000013576 0.000020106 10 6 -0.000002125 0.000036614 -0.000065870 11 6 -0.000009317 0.000057816 -0.000005646 12 1 0.000016192 -0.000000125 -0.000008213 13 6 0.000052320 -0.000002600 0.000074582 14 1 -0.000005965 -0.000005428 0.000003314 15 1 0.000015002 -0.000006152 -0.000008379 16 1 -0.000032158 -0.000009483 -0.000000536 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080141 RMS 0.000029185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062022 RMS 0.000022728 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 --- -0.04100 0.00523 0.01611 0.01725 0.01743 Eigenvalues --- 0.02068 0.02096 0.02114 0.02206 0.02464 Eigenvalues --- 0.02558 0.02584 0.02773 0.02839 0.03429 Eigenvalues --- 0.05366 0.09743 0.13088 0.13496 0.14137 Eigenvalues --- 0.14685 0.14836 0.15267 0.15320 0.15474 Eigenvalues --- 0.15619 0.15874 0.19260 0.32304 0.32502 Eigenvalues --- 0.32923 0.33133 0.33776 0.34671 0.35679 Eigenvalues --- 0.36481 0.36484 0.37591 0.43875 0.45356 Eigenvalues --- 0.45676 0.458911000.000001000.000001000.00000 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: R1 R2 R3 R4 R5 1 -0.11001 -0.00126 -0.00643 0.21899 0.37768 R6 R7 R8 R9 R10 1 0.15539 0.10162 0.00000 0.10954 0.15535 R11 R12 R13 R14 R15 1 -0.02875 -0.15433 0.02884 0.10166 -0.02866 R16 R17 R18 R19 R20 1 0.21899 0.00646 0.00130 -0.15439 -0.37735 R21 R22 R23 R24 R25 1 -0.10185 -0.22055 -0.22053 0.02871 -0.10191 R26 R27 R28 R29 R30 1 -0.00643 -0.11002 -0.00125 0.10956 -0.00001 R31 R32 A1 A2 A3 1 0.00129 0.00646 0.05778 0.05743 0.02801 A4 A5 A6 A7 A8 1 0.01022 -0.00063 -0.00984 -0.05765 -0.05746 A9 A10 A11 A12 A13 1 -0.02758 0.05748 0.02796 0.05778 -0.00063 A14 A15 A16 A17 A18 1 0.01023 -0.00984 -0.05746 -0.05770 -0.02752 D1 D2 D3 D4 D5 1 0.11422 0.11149 -0.15759 -0.16031 -0.15871 D6 D7 D8 D9 D10 1 0.11204 -0.15745 0.11330 -0.16024 -0.15751 D11 D12 D13 D14 D15 1 0.11154 0.11428 0.11206 -0.15864 0.11332 D16 1 -0.15739 RFO step: Lambda0=6.393522864D-11 Lambda=-2.67214956D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00026176 RMS(Int)= 0.00000008 Iteration 2 RMS(Cart)= 0.00000006 RMS(Int)= 0.00000005 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62527 0.00004 0.00000 0.00015 0.00015 2.62542 R2 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R3 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R4 4.64332 0.00000 0.00000 -0.00059 -0.00059 4.64272 R5 3.81864 -0.00002 0.00000 -0.00148 -0.00148 3.81716 R6 5.05886 -0.00002 0.00000 -0.00110 -0.00110 5.05777 R7 4.52117 -0.00001 0.00000 -0.00110 -0.00110 4.52006 R8 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R9 2.62521 0.00006 0.00000 0.00019 0.00019 2.62539 R10 5.05885 -0.00002 0.00000 -0.00108 -0.00108 5.05777 R11 5.24800 0.00001 0.00000 -0.00079 -0.00079 5.24721 R12 5.05874 -0.00001 0.00000 -0.00104 -0.00104 5.05770 R13 5.24770 0.00001 0.00000 -0.00062 -0.00062 5.24709 R14 4.52117 -0.00001 0.00000 -0.00111 -0.00111 4.52006 R15 5.24802 0.00001 0.00000 -0.00081 -0.00081 5.24721 R16 4.64332 0.00000 0.00000 -0.00059 -0.00059 4.64272 R17 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R18 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R19 5.05874 -0.00001 0.00000 -0.00105 -0.00105 5.05770 R20 3.81854 -0.00002 0.00000 -0.00143 -0.00143 3.81710 R21 4.52098 -0.00001 0.00000 -0.00096 -0.00096 4.52002 R22 4.64318 0.00000 0.00000 -0.00053 -0.00053 4.64265 R23 4.64318 0.00000 0.00000 -0.00052 -0.00052 4.64266 R24 5.24773 0.00001 0.00000 -0.00064 -0.00064 5.24708 R25 4.52099 -0.00001 0.00000 -0.00097 -0.00097 4.52002 R26 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 R27 2.62527 0.00004 0.00000 0.00015 0.00015 2.62542 R28 2.03005 -0.00001 0.00000 -0.00006 -0.00006 2.02999 R29 2.62521 0.00006 0.00000 0.00019 0.00019 2.62539 R30 2.03307 -0.00001 0.00000 -0.00002 -0.00002 2.03305 R31 2.03005 -0.00002 0.00000 -0.00006 -0.00006 2.02999 R32 2.03338 -0.00002 0.00000 -0.00010 -0.00010 2.03329 A1 2.07484 -0.00002 0.00000 -0.00019 -0.00019 2.07465 A2 2.07703 0.00002 0.00000 0.00002 0.00002 2.07705 A3 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A4 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A5 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A6 2.06288 -0.00003 0.00000 -0.00008 -0.00008 2.06280 A7 2.07706 0.00002 0.00000 0.00000 0.00000 2.07705 A8 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A9 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A10 2.07703 0.00002 0.00000 0.00002 0.00002 2.07705 A11 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 A12 2.07484 -0.00002 0.00000 -0.00018 -0.00018 2.07465 A13 2.10298 0.00006 0.00000 0.00020 0.00020 2.10318 A14 2.06285 -0.00002 0.00000 -0.00006 -0.00006 2.06279 A15 2.06289 -0.00003 0.00000 -0.00009 -0.00009 2.06280 A16 2.07485 -0.00002 0.00000 -0.00020 -0.00020 2.07465 A17 2.07706 0.00002 0.00000 0.00000 0.00000 2.07705 A18 1.98665 -0.00001 0.00000 -0.00021 -0.00021 1.98644 D1 2.87124 -0.00001 0.00000 -0.00044 -0.00044 2.87080 D2 -0.62506 0.00001 0.00000 -0.00030 -0.00030 -0.62536 D3 0.31538 0.00000 0.00000 0.00032 0.00032 0.31570 D4 3.10227 0.00003 0.00000 0.00046 0.00046 3.10273 D5 -3.10229 -0.00003 0.00000 -0.00046 -0.00046 -3.10275 D6 0.62496 -0.00002 0.00000 0.00037 0.00037 0.62533 D7 -0.31542 0.00000 0.00000 -0.00031 -0.00031 -0.31573 D8 -2.87135 0.00001 0.00000 0.00052 0.00052 -2.87083 D9 3.10227 0.00003 0.00000 0.00046 0.00046 3.10273 D10 0.31539 0.00000 0.00000 0.00032 0.00032 0.31570 D11 -0.62506 0.00001 0.00000 -0.00030 -0.00030 -0.62536 D12 2.87124 -0.00001 0.00000 -0.00045 -0.00045 2.87080 D13 0.62496 -0.00002 0.00000 0.00037 0.00037 0.62533 D14 -3.10230 -0.00003 0.00000 -0.00046 -0.00046 -3.10275 D15 -2.87136 0.00001 0.00000 0.00053 0.00053 -2.87083 D16 -0.31542 0.00000 0.00000 -0.00031 -0.00031 -0.31573 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000769 0.001800 YES RMS Displacement 0.000262 0.001200 YES Predicted change in Energy=-1.335614D-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(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4571 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,11) 2.677 -DE/DX = 0.0 ! ! R7 R(1,12) 2.3925 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R9 R(2,6) 1.3892 -DE/DX = 0.0001 ! ! R10 R(2,10) 2.677 -DE/DX = 0.0 ! ! R11 R(2,12) 2.7771 -DE/DX = 0.0 ! ! R12 R(2,13) 2.677 -DE/DX = 0.0 ! ! R13 R(2,15) 2.777 -DE/DX = 0.0 ! ! R14 R(3,10) 2.3925 -DE/DX = 0.0 ! ! R15 R(3,11) 2.7771 -DE/DX = 0.0 ! ! R16 R(4,10) 2.4571 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,11) 2.677 -DE/DX = 0.0 ! ! R20 R(6,13) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3924 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,13) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,11) 2.777 -DE/DX = 0.0 ! ! R25 R(8,13) 2.3924 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(10,12) 1.0743 -DE/DX = 0.0 ! ! R29 R(11,13) 1.3892 -DE/DX = 0.0001 ! ! R30 R(11,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(13,15) 1.0743 -DE/DX = 0.0 ! ! R32 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8796 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0048 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.8268 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.1927 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.492 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 118.1946 -DE/DX = 0.0 ! ! A7 A(2,6,7) 119.0066 -DE/DX = 0.0 ! ! A8 A(2,6,8) 118.8803 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8266 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.005 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8269 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8793 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.4917 -DE/DX = 0.0001 ! ! A14 A(10,11,14) 118.1929 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1947 -DE/DX = 0.0 ! ! A16 A(11,13,15) 118.88 -DE/DX = 0.0 ! ! A17 A(11,13,16) 119.0067 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8267 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 164.51 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -35.8133 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 18.07 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 177.7467 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -177.7483 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 35.8075 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -18.072 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -164.5162 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 177.7468 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 18.0703 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) -35.8133 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) 164.5102 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) 35.8073 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) -177.7486 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) -164.5165 -DE/DX = 0.0 ! ! D16 D(14,11,13,16) -18.0724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 6 0 -0.012522 -0.087673 -0.014445 2 6 0 -0.001857 -0.032955 1.373670 3 1 0 0.921905 -0.043826 -0.542605 4 1 0 -0.834582 0.356797 -0.547813 5 1 0 -0.926942 0.177072 1.881184 6 6 0 1.020088 -0.637135 2.095107 7 1 0 0.985445 -0.611629 3.170267 8 1 0 2.016035 -0.626121 1.692623 9 1 0 -0.335762 -2.073509 -1.424940 10 6 0 -0.370486 -2.047974 -0.349784 11 6 0 0.651457 -2.652144 0.371730 12 1 0 -1.366461 -2.059067 0.052635 13 6 0 0.662062 -2.597378 1.759810 14 1 0 1.576548 -2.862177 -0.135770 15 1 0 -0.272388 -2.641108 2.287935 16 1 0 1.484070 -3.041845 2.293262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389233 0.000000 3 H 1.074258 2.127337 0.000000 4 H 1.076019 2.130126 1.801603 0.000000 5 H 2.121241 1.075855 3.056434 2.437388 0.000000 6 C 2.412136 1.389200 2.705399 3.378273 2.121231 7 H 3.378292 2.130115 3.756575 4.251408 2.437417 8 H 2.705375 2.127314 2.555862 3.756554 3.056434 9 H 2.457138 3.479593 2.545555 2.631456 4.042903 10 C 2.020736 2.677029 2.392501 2.457138 3.199640 11 C 2.677034 2.879384 2.777134 3.479597 3.574109 12 H 2.392498 2.777122 3.106787 2.545552 2.921830 13 C 3.146691 2.676968 3.448081 4.036362 3.199568 14 H 3.199647 3.574111 2.921844 4.042910 4.424093 15 H 3.447972 2.776964 4.022955 4.164729 2.921647 16 H 4.036388 3.479518 4.164887 4.999862 4.042797 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074256 1.801599 0.000000 9 H 4.036364 4.999860 4.164742 0.000000 10 C 3.146690 4.036384 3.447981 1.076019 0.000000 11 C 2.676972 3.479520 2.776977 2.130127 1.389234 12 H 3.448072 4.164873 4.022956 1.801603 1.074258 13 C 2.020683 2.457064 2.392407 3.378272 2.412133 14 H 3.199574 4.042803 2.921663 2.437393 2.121242 15 H 2.392401 2.545474 3.106678 3.756544 2.705364 16 H 2.457066 2.631295 2.545481 4.251410 3.378291 11 12 13 14 15 11 C 0.000000 12 H 2.127335 0.000000 13 C 1.389200 2.705390 0.000000 14 H 1.075855 3.056433 2.121232 0.000000 15 H 2.127311 2.555843 1.074256 3.056433 0.000000 16 H 2.130117 3.756566 1.076020 2.437423 1.801600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.977199 1.206074 0.256783 2 6 0 -1.412655 -0.000029 -0.277691 3 1 0 -0.822978 1.277967 1.317480 4 1 0 -1.300639 2.125684 -0.198761 5 1 0 -1.804275 -0.000040 -1.279738 6 6 0 -0.977152 -1.206063 0.256815 7 1 0 -1.300553 -2.125723 -0.198658 8 1 0 -0.822833 -1.277896 1.317499 9 1 0 1.300618 2.125697 0.198756 10 6 0 0.977186 1.206081 -0.256783 11 6 0 1.412659 -0.000017 0.277692 12 1 0 0.822961 1.277965 -1.317479 13 6 0 0.977162 -1.206053 -0.256814 14 1 0 1.804281 -0.000023 1.279738 15 1 0 0.822838 -1.277878 -1.317498 16 1 0 1.300574 -2.125713 0.198651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911865 4.0329393 2.4715664 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62747 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373066 0.438440 0.397084 0.387643 -0.042371 -0.112911 2 C 0.438440 5.303676 -0.049728 -0.044495 0.407697 0.438441 3 H 0.397084 -0.049728 0.474367 -0.024066 0.002274 0.000555 4 H 0.387643 -0.044495 -0.024066 0.471786 -0.002378 0.003388 5 H -0.042371 0.407697 0.002274 -0.002378 0.468710 -0.042372 6 C -0.112911 0.438441 0.000555 0.003388 -0.042372 5.373125 7 H 0.003388 -0.044493 -0.000042 -0.000062 -0.002378 0.387645 8 H 0.000555 -0.049728 0.001855 -0.000042 0.002274 0.397088 9 H -0.010559 0.001082 -0.000562 -0.000292 -0.000016 0.000187 10 C 0.093354 -0.055758 -0.020982 -0.010559 0.000217 -0.018473 11 C -0.055758 -0.052595 -0.006379 0.001082 0.000010 -0.055770 12 H -0.020983 -0.006379 0.000958 -0.000562 0.000397 0.000461 13 C -0.018473 -0.055770 0.000461 0.000187 0.000216 0.093324 14 H 0.000217 0.000010 0.000397 -0.000016 0.000004 0.000216 15 H 0.000461 -0.006382 -0.000005 -0.000011 0.000398 -0.020989 16 H 0.000187 0.001082 -0.000011 0.000000 -0.000016 -0.010561 7 8 9 10 11 12 1 C 0.003388 0.000555 -0.010559 0.093354 -0.055758 -0.020983 2 C -0.044493 -0.049728 0.001082 -0.055758 -0.052595 -0.006379 3 H -0.000042 0.001855 -0.000562 -0.020982 -0.006379 0.000958 4 H -0.000062 -0.000042 -0.000292 -0.010559 0.001082 -0.000562 5 H -0.002378 0.002274 -0.000016 0.000217 0.000010 0.000397 6 C 0.387645 0.397088 0.000187 -0.018473 -0.055770 0.000461 7 H 0.471778 -0.024065 0.000000 0.000187 0.001082 -0.000011 8 H -0.024065 0.474363 -0.000011 0.000461 -0.006382 -0.000005 9 H 0.000000 -0.000011 0.471785 0.387643 -0.044494 -0.024066 10 C 0.000187 0.000461 0.387643 5.373066 0.438440 0.397084 11 C 0.001082 -0.006382 -0.044494 0.438440 5.303676 -0.049728 12 H -0.000011 -0.000005 -0.024066 0.397084 -0.049728 0.474368 13 C -0.010561 -0.020988 0.003388 -0.112912 0.438441 0.000555 14 H -0.000016 0.000398 -0.002378 -0.042371 0.407697 0.002274 15 H -0.000563 0.000958 -0.000042 0.000555 -0.049729 0.001855 16 H -0.000292 -0.000563 -0.000062 0.003388 -0.044493 -0.000042 13 14 15 16 1 C -0.018473 0.000217 0.000461 0.000187 2 C -0.055770 0.000010 -0.006382 0.001082 3 H 0.000461 0.000397 -0.000005 -0.000011 4 H 0.000187 -0.000016 -0.000011 0.000000 5 H 0.000216 0.000004 0.000398 -0.000016 6 C 0.093324 0.000216 -0.020989 -0.010561 7 H -0.010561 -0.000016 -0.000563 -0.000292 8 H -0.020988 0.000398 0.000958 -0.000563 9 H 0.003388 -0.002378 -0.000042 -0.000062 10 C -0.112912 -0.042371 0.000555 0.003388 11 C 0.438441 0.407697 -0.049729 -0.044493 12 H 0.000555 0.002274 0.001855 -0.000042 13 C 5.373125 -0.042372 0.397088 0.387645 14 H -0.042372 0.468710 0.002274 -0.002378 15 H 0.397088 0.002274 0.474364 -0.024065 16 H 0.387645 -0.002378 -0.024065 0.471777 Mulliken atomic charges: 1 1 C -0.433339 2 C -0.225099 3 H 0.223825 4 H 0.218397 5 H 0.207336 6 C -0.433353 7 H 0.218402 8 H 0.223832 9 H 0.218397 10 C -0.433339 11 C -0.225100 12 H 0.223825 13 C -0.433353 14 H 0.207336 15 H 0.223832 16 H 0.218402 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 2 C -0.017763 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.008881 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008882 11 C -0.017764 12 H 0.000000 13 C 0.008881 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.9013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6436 ZZ= -36.8745 XY= 0.0000 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4123 YY= 3.3216 ZZ= 2.0907 XY= 0.0000 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7207 YYYY= -308.1916 ZZZZ= -86.4994 XXXY= -0.0003 XXXZ= 13.2387 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 2.6558 ZZZY= 0.0000 XXYY= -111.4995 XXZZ= -73.4720 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= 4.0287 ZZXY= 0.0000 N-N= 2.317571269867D+02 E-N=-1.001855046381D+03 KE= 2.312267169851D+02 Final structure in terms of initial Z-matrix: C C,1,B1 H,1,B2,2,A1 H,1,B3,2,A2,3,D1,0 H,2,B4,1,A3,3,D2,0 C,2,B5,1,A4,3,D3,0 H,6,B6,2,A5,1,D4,0 H,6,B7,2,A6,1,D5,0 H,1,B8,2,A7,6,D6,0 C,1,B9,2,A8,6,D7,0 C,10,B10,1,A9,2,D8,0 H,10,B11,1,A10,2,D9,0 C,11,B12,10,A11,1,D10,0 H,11,B13,10,A12,1,D11,0 H,13,B14,11,A13,10,D12,0 H,13,B15,11,A14,10,D13,0 Variables: B1=1.38923325 B2=1.07425804 B3=1.07601928 B4=1.07585537 B5=1.38919978 B6=1.07601993 B7=1.07425633 B8=2.45713769 B9=2.02073566 B10=1.38923387 B11=1.07425771 B12=1.3892004 B13=1.07585493 B14=1.07425586 B15=1.07601955 A1=118.87955364 A2=119.00484105 A3=118.19273865 A4=120.49203155 A5=119.00659577 A6=118.88033994 A7=127.33106714 A8=101.85201079 A9=101.8522961 A10=96.43573876 A11=120.49169179 A12=118.19287271 A13=118.88003572 A14=119.0067316 D1=-146.43994689 D2=164.50999422 D3=-35.81334854 D4=-177.74833462 D5=35.80752817 D6=67.30877081 D7=68.46020811 D8=-54.98070091 D9=66.37097337 D10=68.46007126 D11=-91.21641924 D12=35.80734872 D13=-177.74856165 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|11-Feb-2011|0||# opt=(ts,modre dundant,noeigen) freq hf/3-21g geom=connectivity||Title Card Required| |0,1|C,-0.0125224193,-0.087672902,-0.0144446387|C,-0.0018566971,-0.032 955222,1.3736696385|H,0.9219047223,-0.0438264529,-0.5426053556|H,-0.83 45819424,0.3567970237,-0.5478132874|H,-0.9269416215,0.1770718255,1.881 1844676|C,1.0200878643,-0.6371348153,2.0951073396|H,0.9854445206,-0.61 16292199,3.1702669533|H,2.0160353246,-0.6261214667,1.6926225285|H,-0.3 357623495,-2.0735091556,-1.424939576|C,-0.3704860402,-2.0479744475,-0. 349784052|C,0.6514568069,-2.6521442038,0.3717299626|H,-1.3664608811,-2 .0590673076,0.0526345128|C,0.6620624179,-2.597378125,1.7598099115|H,1. 5765478146,-2.8621772708,-0.135770346|H,-0.2723878634,-2.6411079929,2. 2879349174|H,1.4840699473,-3.0418447618,2.2932619744||Version=IA32W-G0 3RevE.01|State=1-A|HF=-231.6193224|RMSD=4.052e-009|RMSF=2.918e-005|The rmal=0.|Dipole=0.0000126,-0.0000043,0.0000289|PG=C01 [X(C6H10)]||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 1 minutes 13.0 seconds. File lengths (MBytes): RWF= 16 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 13:00:09 2011. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------ #N Geom=AllCheck Guess=Read SCRF=Check GenChk RHF/3-21G Freq ------------------------------------------------------------ 1/5=1,10=4,11=1,18=20,29=7,30=1,38=1,40=1,46=1/1,3; 2/9=110,40=1/2; 3/5=5,11=1,16=1,25=1,30=1,70=2,71=2/1,2,3; 4/5=1,7=1/1; 5/5=2,38=6/2; 8/6=4,10=90,11=11/1; 10/13=10/2; 11/6=2,8=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=1,46=1/3; 99//99; ------------------- Title Card Required ------------------- Redundant internal coordinates taken from checkpoint file: chairTS1stguess.chk Charge = 0 Multiplicity = 1 C,0,-0.0125224193,-0.087672902,-0.0144446387 C,0,-0.0018566971,-0.032955222,1.3736696385 H,0,0.9219047223,-0.0438264529,-0.5426053556 H,0,-0.8345819424,0.3567970237,-0.5478132874 H,0,-0.9269416215,0.1770718255,1.8811844676 C,0,1.0200878643,-0.6371348153,2.0951073396 H,0,0.9854445206,-0.6116292199,3.1702669533 H,0,2.0160353246,-0.6261214667,1.6926225285 H,0,-0.3357623495,-2.0735091556,-1.424939576 C,0,-0.3704860402,-2.0479744475,-0.349784052 C,0,0.6514568069,-2.6521442038,0.3717299626 H,0,-1.3664608811,-2.0590673076,0.0526345128 C,0,0.6620624179,-2.597378125,1.7598099115 H,0,1.5765478146,-2.8621772708,-0.135770346 H,0,-0.2723878634,-2.6411079929,2.2879349174 H,0,1.4840699473,-3.0418447618,2.2932619744 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(1,3) 1.0743 calculate D2E/DX2 analytically ! ! R3 R(1,4) 1.076 calculate D2E/DX2 analytically ! ! R4 R(1,9) 2.4571 calculate D2E/DX2 analytically ! ! R5 R(1,10) 2.0207 calculate D2E/DX2 analytically ! ! R6 R(1,11) 2.677 calculate D2E/DX2 analytically ! ! R7 R(1,12) 2.3925 calculate D2E/DX2 analytically ! ! R8 R(2,5) 1.0759 calculate D2E/DX2 analytically ! ! R9 R(2,6) 1.3892 calculate D2E/DX2 analytically ! ! R10 R(2,10) 2.677 calculate D2E/DX2 analytically ! ! R11 R(2,12) 2.7771 calculate D2E/DX2 analytically ! ! R12 R(2,13) 2.677 calculate D2E/DX2 analytically ! ! R13 R(2,15) 2.777 calculate D2E/DX2 analytically ! ! R14 R(3,10) 2.3925 calculate D2E/DX2 analytically ! ! R15 R(3,11) 2.7771 calculate D2E/DX2 analytically ! ! R16 R(4,10) 2.4571 calculate D2E/DX2 analytically ! ! R17 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R18 R(6,8) 1.0743 calculate D2E/DX2 analytically ! ! R19 R(6,11) 2.677 calculate D2E/DX2 analytically ! ! R20 R(6,13) 2.0207 calculate D2E/DX2 analytically ! ! R21 R(6,15) 2.3924 calculate D2E/DX2 analytically ! ! R22 R(6,16) 2.4571 calculate D2E/DX2 analytically ! ! R23 R(7,13) 2.4571 calculate D2E/DX2 analytically ! ! R24 R(8,11) 2.777 calculate D2E/DX2 analytically ! ! R25 R(8,13) 2.3924 calculate D2E/DX2 analytically ! ! R26 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R27 R(10,11) 1.3892 calculate D2E/DX2 analytically ! ! R28 R(10,12) 1.0743 calculate D2E/DX2 analytically ! ! R29 R(11,13) 1.3892 calculate D2E/DX2 analytically ! ! R30 R(11,14) 1.0759 calculate D2E/DX2 analytically ! ! R31 R(13,15) 1.0743 calculate D2E/DX2 analytically ! ! R32 R(13,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(2,1,3) 118.8796 calculate D2E/DX2 analytically ! ! A2 A(2,1,4) 119.0048 calculate D2E/DX2 analytically ! ! A3 A(3,1,4) 113.8268 calculate D2E/DX2 analytically ! ! A4 A(1,2,5) 118.1927 calculate D2E/DX2 analytically ! ! A5 A(1,2,6) 120.492 calculate D2E/DX2 analytically ! ! A6 A(5,2,6) 118.1946 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 119.0066 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 118.8803 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8266 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 119.005 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 113.8269 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8793 calculate D2E/DX2 analytically ! ! A13 A(10,11,13) 120.4917 calculate D2E/DX2 analytically ! ! A14 A(10,11,14) 118.1929 calculate D2E/DX2 analytically ! ! A15 A(13,11,14) 118.1947 calculate D2E/DX2 analytically ! ! A16 A(11,13,15) 118.88 calculate D2E/DX2 analytically ! ! A17 A(11,13,16) 119.0067 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 113.8267 calculate D2E/DX2 analytically ! ! D1 D(3,1,2,5) 164.51 calculate D2E/DX2 analytically ! ! D2 D(3,1,2,6) -35.8133 calculate D2E/DX2 analytically ! ! D3 D(4,1,2,5) 18.07 calculate D2E/DX2 analytically ! ! D4 D(4,1,2,6) 177.7467 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) -177.7483 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) 35.8075 calculate D2E/DX2 analytically ! ! D7 D(5,2,6,7) -18.072 calculate D2E/DX2 analytically ! ! D8 D(5,2,6,8) -164.5162 calculate D2E/DX2 analytically ! ! D9 D(9,10,11,13) 177.7468 calculate D2E/DX2 analytically ! ! D10 D(9,10,11,14) 18.0703 calculate D2E/DX2 analytically ! ! D11 D(12,10,11,13) -35.8133 calculate D2E/DX2 analytically ! ! D12 D(12,10,11,14) 164.5102 calculate D2E/DX2 analytically ! ! D13 D(10,11,13,15) 35.8073 calculate D2E/DX2 analytically ! ! D14 D(10,11,13,16) -177.7486 calculate D2E/DX2 analytically ! ! D15 D(14,11,13,15) -164.5165 calculate D2E/DX2 analytically ! ! D16 D(14,11,13,16) -18.0724 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 -0.012522 -0.087673 -0.014445 2 6 0 -0.001857 -0.032955 1.373670 3 1 0 0.921905 -0.043826 -0.542605 4 1 0 -0.834582 0.356797 -0.547813 5 1 0 -0.926942 0.177072 1.881184 6 6 0 1.020088 -0.637135 2.095107 7 1 0 0.985445 -0.611629 3.170267 8 1 0 2.016035 -0.626121 1.692623 9 1 0 -0.335762 -2.073509 -1.424940 10 6 0 -0.370486 -2.047974 -0.349784 11 6 0 0.651457 -2.652144 0.371730 12 1 0 -1.366461 -2.059067 0.052635 13 6 0 0.662062 -2.597378 1.759810 14 1 0 1.576548 -2.862177 -0.135770 15 1 0 -0.272388 -2.641108 2.287935 16 1 0 1.484070 -3.041845 2.293262 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 C 0.000000 2 C 1.389233 0.000000 3 H 1.074258 2.127337 0.000000 4 H 1.076019 2.130126 1.801603 0.000000 5 H 2.121241 1.075855 3.056434 2.437388 0.000000 6 C 2.412136 1.389200 2.705399 3.378273 2.121231 7 H 3.378292 2.130115 3.756575 4.251408 2.437417 8 H 2.705375 2.127314 2.555862 3.756554 3.056434 9 H 2.457138 3.479593 2.545555 2.631456 4.042903 10 C 2.020736 2.677029 2.392501 2.457138 3.199640 11 C 2.677034 2.879384 2.777134 3.479597 3.574109 12 H 2.392498 2.777122 3.106787 2.545552 2.921830 13 C 3.146691 2.676968 3.448081 4.036362 3.199568 14 H 3.199647 3.574111 2.921844 4.042910 4.424093 15 H 3.447972 2.776964 4.022955 4.164729 2.921647 16 H 4.036388 3.479518 4.164887 4.999862 4.042797 6 7 8 9 10 6 C 0.000000 7 H 1.076020 0.000000 8 H 1.074256 1.801599 0.000000 9 H 4.036364 4.999860 4.164742 0.000000 10 C 3.146690 4.036384 3.447981 1.076019 0.000000 11 C 2.676972 3.479520 2.776977 2.130127 1.389234 12 H 3.448072 4.164873 4.022956 1.801603 1.074258 13 C 2.020683 2.457064 2.392407 3.378272 2.412133 14 H 3.199574 4.042803 2.921663 2.437393 2.121242 15 H 2.392401 2.545474 3.106678 3.756544 2.705364 16 H 2.457066 2.631295 2.545481 4.251410 3.378291 11 12 13 14 15 11 C 0.000000 12 H 2.127335 0.000000 13 C 1.389200 2.705390 0.000000 14 H 1.075855 3.056433 2.121232 0.000000 15 H 2.127311 2.555843 1.074256 3.056433 0.000000 16 H 2.130117 3.756566 1.076020 2.437423 1.801600 16 16 H 0.000000 Stoichiometry C6H10 Framework group C1[X(C6H10)] Deg. of freedom 42 Full point group C1 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 -0.977199 1.206074 0.256783 2 6 0 -1.412655 -0.000029 -0.277691 3 1 0 -0.822978 1.277967 1.317480 4 1 0 -1.300639 2.125684 -0.198761 5 1 0 -1.804275 -0.000040 -1.279738 6 6 0 -0.977152 -1.206063 0.256815 7 1 0 -1.300553 -2.125723 -0.198658 8 1 0 -0.822833 -1.277896 1.317499 9 1 0 1.300618 2.125697 0.198756 10 6 0 0.977186 1.206081 -0.256783 11 6 0 1.412659 -0.000017 0.277692 12 1 0 0.822961 1.277965 -1.317479 13 6 0 0.977162 -1.206053 -0.256814 14 1 0 1.804281 -0.000023 1.279738 15 1 0 0.822838 -1.277878 -1.317498 16 1 0 1.300574 -2.125713 0.198651 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5911865 4.0329393 2.4715664 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 231.7571269867 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: chairTS1stguess.chk 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 integrals in memory in canonical form, NReq= 4895564. SCF Done: E(RHF) = -231.619322392 A.U. after 1 cycles Convg = 0.1155D-08 -V/T = 2.0017 S**2 = 0.0000 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. Store integrals in memory, NReq= 4652182. There are 3 degrees of freedom in the 1st order CPHF. 3 vectors were produced by pass 0. AX will form 3 AO Fock derivatives at one time. 3 vectors were produced by pass 1. 3 vectors were produced by pass 2. 3 vectors were produced by pass 3. 3 vectors were produced by pass 4. 3 vectors were produced by pass 5. 3 vectors were produced by pass 6. 3 vectors were produced by pass 7. 3 vectors were produced by pass 8. 2 vectors were produced by pass 9. 1 vectors were produced by pass 10. Inv2: IOpt= 1 Iter= 1 AM= 6.40D-16 Conv= 1.00D-12. Inverted reduced A of dimension 30 with in-core refinement. End of Minotr Frequency-dependent properties file 721 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. FoFDir/FoFCou used for L=0 through L=1. DoAtom=TTTTTTTTTTTTTTTT Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Store integrals in memory, NReq= 4652374. There are 51 degrees of freedom in the 1st order CPHF. 48 vectors were produced by pass 0. AX will form 48 AO Fock derivatives at one time. 48 vectors were produced by pass 1. 48 vectors were produced by pass 2. 48 vectors were produced by pass 3. 48 vectors were produced by pass 4. 48 vectors were produced by pass 5. 29 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.17D-15 Conv= 1.00D-12. Inverted reduced A of dimension 320 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. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) Virtual (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) (A) The electronic state is 1-A. Alpha occ. eigenvalues -- -11.17062 -11.17000 -11.16992 -11.16971 -11.15035 Alpha occ. eigenvalues -- -11.15034 -1.10054 -1.03229 -0.95519 -0.87202 Alpha occ. eigenvalues -- -0.76459 -0.74765 -0.65471 -0.63083 -0.60683 Alpha occ. eigenvalues -- -0.57224 -0.52885 -0.50794 -0.50753 -0.50297 Alpha occ. eigenvalues -- -0.47903 -0.33703 -0.28112 Alpha virt. eigenvalues -- 0.14419 0.20670 0.28001 0.28797 0.30970 Alpha virt. eigenvalues -- 0.32782 0.33095 0.34104 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38458 0.38823 0.41871 0.53030 0.53983 Alpha virt. eigenvalues -- 0.57312 0.57356 0.88005 0.88847 0.89369 Alpha virt. eigenvalues -- 0.93597 0.97943 0.98263 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07496 1.09163 1.12126 1.14686 1.20028 Alpha virt. eigenvalues -- 1.26120 1.28954 1.29573 1.31545 1.33175 Alpha virt. eigenvalues -- 1.34290 1.38372 1.40629 1.41954 1.43374 Alpha virt. eigenvalues -- 1.45973 1.48855 1.61262 1.62747 1.67699 Alpha virt. eigenvalues -- 1.77718 1.95827 2.00052 2.28250 2.30793 Alpha virt. eigenvalues -- 2.75427 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 C 5.373066 0.438440 0.397084 0.387643 -0.042371 -0.112911 2 C 0.438440 5.303676 -0.049728 -0.044495 0.407697 0.438441 3 H 0.397084 -0.049728 0.474367 -0.024066 0.002274 0.000555 4 H 0.387643 -0.044495 -0.024066 0.471786 -0.002378 0.003388 5 H -0.042371 0.407697 0.002274 -0.002378 0.468710 -0.042372 6 C -0.112911 0.438441 0.000555 0.003388 -0.042372 5.373125 7 H 0.003388 -0.044493 -0.000042 -0.000062 -0.002378 0.387645 8 H 0.000555 -0.049728 0.001855 -0.000042 0.002274 0.397088 9 H -0.010559 0.001082 -0.000562 -0.000292 -0.000016 0.000187 10 C 0.093354 -0.055758 -0.020982 -0.010559 0.000217 -0.018473 11 C -0.055758 -0.052595 -0.006379 0.001082 0.000010 -0.055770 12 H -0.020983 -0.006379 0.000958 -0.000562 0.000397 0.000461 13 C -0.018473 -0.055770 0.000461 0.000187 0.000216 0.093324 14 H 0.000217 0.000010 0.000397 -0.000016 0.000004 0.000216 15 H 0.000461 -0.006382 -0.000005 -0.000011 0.000398 -0.020989 16 H 0.000187 0.001082 -0.000011 0.000000 -0.000016 -0.010561 7 8 9 10 11 12 1 C 0.003388 0.000555 -0.010559 0.093354 -0.055758 -0.020983 2 C -0.044493 -0.049728 0.001082 -0.055758 -0.052595 -0.006379 3 H -0.000042 0.001855 -0.000562 -0.020982 -0.006379 0.000958 4 H -0.000062 -0.000042 -0.000292 -0.010559 0.001082 -0.000562 5 H -0.002378 0.002274 -0.000016 0.000217 0.000010 0.000397 6 C 0.387645 0.397088 0.000187 -0.018473 -0.055770 0.000461 7 H 0.471778 -0.024065 0.000000 0.000187 0.001082 -0.000011 8 H -0.024065 0.474363 -0.000011 0.000461 -0.006382 -0.000005 9 H 0.000000 -0.000011 0.471785 0.387643 -0.044494 -0.024066 10 C 0.000187 0.000461 0.387643 5.373066 0.438440 0.397084 11 C 0.001082 -0.006382 -0.044494 0.438440 5.303676 -0.049728 12 H -0.000011 -0.000005 -0.024066 0.397084 -0.049728 0.474368 13 C -0.010561 -0.020988 0.003388 -0.112912 0.438441 0.000555 14 H -0.000016 0.000398 -0.002378 -0.042371 0.407697 0.002274 15 H -0.000563 0.000958 -0.000042 0.000555 -0.049729 0.001855 16 H -0.000292 -0.000563 -0.000062 0.003388 -0.044493 -0.000042 13 14 15 16 1 C -0.018473 0.000217 0.000461 0.000187 2 C -0.055770 0.000010 -0.006382 0.001082 3 H 0.000461 0.000397 -0.000005 -0.000011 4 H 0.000187 -0.000016 -0.000011 0.000000 5 H 0.000216 0.000004 0.000398 -0.000016 6 C 0.093324 0.000216 -0.020989 -0.010561 7 H -0.010561 -0.000016 -0.000563 -0.000292 8 H -0.020988 0.000398 0.000958 -0.000563 9 H 0.003388 -0.002378 -0.000042 -0.000062 10 C -0.112912 -0.042371 0.000555 0.003388 11 C 0.438441 0.407697 -0.049729 -0.044493 12 H 0.000555 0.002274 0.001855 -0.000042 13 C 5.373125 -0.042372 0.397088 0.387645 14 H -0.042372 0.468710 0.002274 -0.002378 15 H 0.397088 0.002274 0.474364 -0.024065 16 H 0.387645 -0.002378 -0.024065 0.471777 Mulliken atomic charges: 1 1 C -0.433339 2 C -0.225099 3 H 0.223825 4 H 0.218397 5 H 0.207336 6 C -0.433353 7 H 0.218402 8 H 0.223832 9 H 0.218397 10 C -0.433339 11 C -0.225100 12 H 0.223825 13 C -0.433353 14 H 0.207336 15 H 0.223832 16 H 0.218402 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.008882 2 C -0.017763 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.008881 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008882 11 C -0.017764 12 H 0.000000 13 C 0.008881 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 C 0.084158 2 C -0.212339 3 H -0.009693 4 H 0.017967 5 H 0.027469 6 C 0.084146 7 H 0.017977 8 H -0.009687 9 H 0.017968 10 C 0.084160 11 C -0.212341 12 H -0.009693 13 C 0.084149 14 H 0.027470 15 H -0.009688 16 H 0.017977 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 C 0.092433 2 C -0.184870 3 H 0.000000 4 H 0.000000 5 H 0.000000 6 C 0.092435 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092434 11 C -0.184871 12 H 0.000000 13 C 0.092438 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.9013 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= -0.0001 Z= 0.0000 Tot= 0.0001 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3775 YY= -35.6436 ZZ= -36.8745 XY= 0.0000 XZ= 2.0259 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4123 YY= 3.3216 ZZ= 2.0907 XY= 0.0000 XZ= 2.0259 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= -0.0010 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0005 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0003 YYZ= 0.0000 XYZ= -0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.7207 YYYY= -308.1916 ZZZZ= -86.4994 XXXY= -0.0003 XXXZ= 13.2387 YYYX= -0.0001 YYYZ= 0.0001 ZZZX= 2.6558 ZZZY= 0.0000 XXYY= -111.4995 XXZZ= -73.4720 YYZZ= -68.8177 XXYZ= 0.0000 YYXZ= 4.0287 ZZXY= 0.0000 N-N= 2.317571269867D+02 E-N=-1.001855046885D+03 KE= 2.312267171414D+02 Exact polarizability: 64.161 0.000 70.940 5.797 0.000 49.768 Approx polarizability: 63.867 0.000 69.192 7.395 0.000 45.881 Full mass-weighted force constant matrix: Low frequencies --- -817.7587 -4.0496 -2.8357 -0.0007 -0.0003 -0.0003 Low frequencies --- 5.8059 209.5281 395.8826 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0399704 2.5556447 0.4524090 Diagonal vibrational hyperpolarizability: -0.0002176 0.0063274 -0.0000598 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 A A A Frequencies -- -817.7587 209.5281 395.8826 Red. masses -- 9.8866 2.2194 6.7645 Frc consts -- 3.8953 0.0574 0.6246 IR Inten -- 5.8466 1.5766 0.0000 Raman Activ -- 0.0000 0.0000 16.9377 Depolar (P) -- 0.2273 0.7486 0.3828 Depolar (U) -- 0.3705 0.8562 0.5537 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 1 -0.20 0.05 0.05 0.16 -0.20 0.15 0.16 0.02 -0.01 4 1 0.00 -0.02 0.04 0.02 0.05 0.33 0.25 -0.01 -0.02 5 1 0.00 -0.05 0.00 0.00 0.21 0.00 0.26 0.00 -0.04 6 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 0.33 0.00 -0.04 7 1 0.00 -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 1 0.00 -0.02 -0.04 -0.02 0.05 -0.33 -0.25 -0.01 0.02 10 6 -0.43 0.07 0.06 -0.04 -0.03 -0.15 -0.33 0.00 0.04 11 6 0.00 -0.13 0.00 0.00 0.06 0.00 -0.20 0.00 0.01 12 1 0.20 0.05 -0.05 -0.16 -0.20 -0.15 -0.16 0.02 0.01 13 6 0.43 0.07 -0.06 0.04 -0.03 0.15 -0.33 0.00 0.04 14 1 0.00 -0.05 0.00 0.00 0.21 0.00 -0.26 0.00 0.04 15 1 -0.20 0.05 0.05 0.16 -0.20 0.15 -0.16 -0.02 0.01 16 1 0.00 -0.02 0.04 0.02 0.05 0.33 -0.25 0.01 0.02 4 5 6 A A A Frequencies -- 419.1699 422.1388 497.1991 Red. masses -- 4.3762 1.9983 1.8041 Frc consts -- 0.4530 0.2098 0.2628 IR Inten -- 0.0000 6.3691 0.0000 Raman Activ -- 17.2309 0.0000 3.8806 Depolar (P) -- 0.7500 0.7496 0.5429 Depolar (U) -- 0.8571 0.8569 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 1 -0.26 0.23 0.04 0.18 0.24 -0.09 -0.02 0.36 -0.08 4 1 -0.16 0.14 -0.05 -0.02 -0.02 -0.16 -0.05 -0.04 -0.28 5 1 0.00 0.11 0.00 -0.37 0.00 0.25 -0.10 0.00 0.15 6 6 0.20 0.17 -0.04 0.05 -0.05 -0.06 0.00 -0.09 -0.06 7 1 0.16 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 1 -0.16 -0.14 -0.05 -0.02 0.02 -0.16 0.05 -0.04 0.28 10 6 -0.20 -0.17 0.04 0.05 -0.05 -0.06 0.00 0.09 0.06 11 6 0.00 -0.12 0.00 -0.09 0.00 0.14 0.00 0.00 -0.11 12 1 -0.26 -0.23 0.04 0.18 -0.24 -0.09 0.02 0.36 0.08 13 6 0.20 -0.17 -0.04 0.05 0.05 -0.06 0.00 -0.09 0.06 14 1 0.00 -0.11 0.00 -0.37 0.00 0.25 0.10 0.00 -0.15 15 1 0.26 -0.23 -0.04 0.18 0.24 -0.09 0.02 -0.36 0.08 16 1 0.16 -0.14 0.05 -0.02 -0.02 -0.16 0.05 0.04 0.28 7 8 9 A A A Frequencies -- 528.1343 574.6901 876.2681 Red. masses -- 1.5780 2.6379 1.6027 Frc consts -- 0.2593 0.5133 0.7251 IR Inten -- 1.2872 0.0000 171.5939 Raman Activ -- 0.0000 36.1905 0.0000 Depolar (P) -- 0.7427 0.7495 0.7206 Depolar (U) -- 0.8523 0.8568 0.8376 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 1 -0.19 0.27 0.01 -0.11 0.11 0.09 0.14 -0.03 -0.03 4 1 0.00 -0.03 -0.24 -0.06 -0.01 -0.02 -0.36 -0.03 0.11 5 1 0.36 0.00 -0.06 0.58 0.00 -0.13 -0.33 0.00 0.18 6 6 -0.05 -0.07 0.00 -0.06 -0.05 0.09 -0.04 -0.02 -0.01 7 1 0.00 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 1 0.00 0.03 -0.24 0.06 -0.01 0.02 -0.36 0.03 0.11 10 6 -0.05 -0.07 0.00 0.06 0.05 -0.09 -0.04 -0.02 -0.01 11 6 0.10 0.00 0.05 -0.22 0.00 -0.02 0.15 0.00 -0.02 12 1 -0.19 -0.27 0.01 0.11 0.11 -0.09 0.14 0.03 -0.03 13 6 -0.05 0.07 0.00 0.06 -0.05 -0.09 -0.04 0.02 -0.01 14 1 0.36 0.00 -0.06 -0.58 0.00 0.13 -0.33 0.00 0.18 15 1 -0.19 0.27 0.01 0.11 -0.11 -0.09 0.14 -0.03 -0.03 16 1 0.00 -0.03 -0.24 0.06 0.01 0.02 -0.36 -0.03 0.11 10 11 12 A A A Frequencies -- 876.7706 905.3138 909.7462 Red. masses -- 1.3912 1.1815 1.1447 Frc consts -- 0.6301 0.5705 0.5582 IR Inten -- 0.0005 30.1386 0.0000 Raman Activ -- 9.7583 0.0000 0.7396 Depolar (P) -- 0.7221 0.5158 0.7500 Depolar (U) -- 0.8386 0.6805 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 1 0.14 -0.06 -0.04 -0.18 -0.03 0.05 0.29 -0.20 -0.07 4 1 -0.31 0.02 0.16 -0.42 -0.02 0.17 -0.21 0.11 0.25 5 1 -0.42 0.00 0.16 0.00 -0.11 0.00 0.00 -0.06 0.00 6 6 -0.01 -0.04 -0.02 0.02 0.04 -0.01 0.02 0.03 0.04 7 1 -0.31 -0.02 0.16 0.42 -0.02 -0.17 0.21 0.11 -0.26 8 1 0.14 0.06 -0.04 0.18 -0.03 -0.05 -0.29 -0.20 0.07 9 1 0.31 0.02 -0.16 0.42 -0.02 -0.17 -0.21 -0.11 0.25 10 6 0.01 0.04 0.02 0.02 0.04 -0.01 -0.02 -0.03 -0.04 11 6 -0.11 0.00 0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 12 1 -0.14 -0.06 0.04 0.18 -0.03 -0.05 0.29 0.20 -0.07 13 6 0.01 -0.04 0.02 -0.02 0.04 0.01 0.02 -0.03 0.04 14 1 0.41 0.00 -0.16 0.00 -0.11 0.00 0.00 0.06 0.00 15 1 -0.14 0.06 0.04 -0.18 -0.03 0.05 -0.29 0.20 0.07 16 1 0.31 -0.02 -0.16 -0.42 -0.02 0.17 0.21 -0.11 -0.25 13 14 15 A A A Frequencies -- 1019.1941 1087.3471 1097.2640 Red. masses -- 1.2971 1.9458 1.2728 Frc consts -- 0.7938 1.3554 0.9029 IR Inten -- 3.5004 0.0000 38.4784 Raman Activ -- 0.0000 36.3439 0.0000 Depolar (P) -- 0.2265 0.1283 0.6782 Depolar (U) -- 0.3693 0.2275 0.8082 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 1 -0.24 0.29 0.10 -0.02 -0.09 0.01 -0.25 0.08 0.05 4 1 0.02 -0.15 -0.23 -0.14 0.22 0.28 0.12 -0.14 -0.20 5 1 0.00 0.20 0.00 0.33 0.00 -0.19 -0.42 0.00 0.16 6 6 0.00 -0.01 -0.08 0.03 -0.12 -0.02 0.01 0.06 0.02 7 1 -0.02 -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 1 -0.02 -0.15 0.23 0.14 0.22 -0.28 0.12 0.14 -0.20 10 6 0.00 -0.01 -0.08 -0.03 0.12 0.02 0.01 0.06 0.02 11 6 0.00 -0.02 0.00 0.10 0.00 0.00 0.04 0.00 -0.03 12 1 0.24 0.29 -0.10 0.02 -0.09 -0.01 -0.25 -0.08 0.05 13 6 0.00 -0.01 0.08 -0.03 -0.12 0.02 0.01 -0.06 0.02 14 1 0.00 0.20 0.00 -0.33 0.00 0.19 -0.42 0.00 0.16 15 1 -0.24 0.29 0.10 0.02 0.09 -0.01 -0.25 0.08 0.05 16 1 0.02 -0.15 -0.23 0.14 -0.22 -0.28 0.12 -0.14 -0.20 16 17 18 A A A Frequencies -- 1107.5128 1135.4931 1137.3105 Red. masses -- 1.0524 1.7027 1.0261 Frc consts -- 0.7606 1.2935 0.7820 IR Inten -- 0.0000 4.2566 2.7711 Raman Activ -- 3.5534 0.0000 0.0000 Depolar (P) -- 0.7500 0.7491 0.0884 Depolar (U) -- 0.8571 0.8565 0.1624 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 1 -0.23 -0.25 0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 4 1 0.26 0.16 0.10 -0.31 -0.26 -0.10 0.24 0.12 0.06 5 1 0.00 -0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 6 6 0.01 0.01 0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 7 1 -0.26 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 1 0.26 -0.16 0.10 -0.31 0.26 -0.10 -0.24 0.12 -0.06 10 6 -0.01 -0.01 -0.03 0.02 0.11 -0.02 0.01 0.01 -0.01 11 6 0.00 0.00 0.00 -0.02 0.00 0.07 0.00 0.00 0.00 12 1 -0.23 0.25 0.02 0.04 -0.02 -0.04 0.35 -0.18 -0.08 13 6 0.01 -0.01 0.03 0.02 -0.11 -0.02 -0.01 0.01 0.01 14 1 0.00 0.26 0.00 0.32 0.00 -0.06 0.00 -0.16 0.00 15 1 0.23 0.25 -0.02 0.04 0.02 -0.04 -0.35 -0.18 0.08 16 1 -0.26 -0.16 -0.10 -0.31 -0.26 -0.10 0.24 0.12 0.06 19 20 21 A A A Frequencies -- 1165.0249 1221.9500 1247.3414 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 -- 20.9494 12.5551 7.7241 Depolar (P) -- 0.6640 0.0857 0.7500 Depolar (U) -- 0.7981 0.1579 0.8571 Atom AN X Y Z X Y Z X Y Z 1 6 -0.03 0.06 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 1 0.16 0.01 -0.01 0.43 -0.03 -0.12 0.33 0.05 -0.05 4 1 0.40 0.20 0.00 -0.04 -0.02 -0.01 0.34 0.06 -0.09 5 1 -0.19 0.00 0.04 0.28 0.00 -0.07 0.00 0.01 0.00 6 6 -0.03 -0.06 0.02 -0.03 0.03 -0.04 0.07 -0.01 -0.02 7 1 0.40 -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 1 -0.40 0.20 0.00 0.04 -0.02 0.01 0.34 -0.06 -0.09 10 6 0.03 0.06 -0.02 0.03 -0.03 0.04 -0.07 0.01 0.02 11 6 -0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 12 1 -0.16 0.01 0.01 -0.43 -0.03 0.12 0.33 -0.05 -0.05 13 6 0.03 -0.06 -0.02 0.03 0.03 0.04 0.07 0.01 -0.02 14 1 0.19 0.00 -0.04 -0.28 0.00 0.07 0.00 -0.01 0.00 15 1 -0.16 -0.01 0.01 -0.43 0.03 0.12 -0.33 -0.05 0.05 16 1 -0.40 -0.20 0.00 0.04 0.02 0.01 -0.34 -0.06 0.09 22 23 24 A A A Frequencies -- 1267.1076 1367.9034 1391.6104 Red. masses -- 1.3423 1.4593 1.8722 Frc consts -- 1.2698 1.6088 2.1362 IR Inten -- 6.2078 2.9318 0.0000 Raman Activ -- 0.0000 0.0000 23.8774 Depolar (P) -- 0.7495 0.3172 0.2105 Depolar (U) -- 0.8568 0.4817 0.3478 Atom AN X Y Z X Y Z X Y Z 1 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 -0.03 -0.01 -0.08 2 6 -0.03 0.00 0.01 0.00 0.10 0.00 0.07 0.00 0.14 3 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 -0.19 -0.39 -0.03 4 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 0.12 0.10 0.06 5 1 -0.02 0.00 0.00 0.00 0.52 0.00 0.02 0.00 0.17 6 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 -0.03 0.01 -0.08 7 1 -0.23 -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 1 -0.23 -0.03 0.13 0.14 -0.09 0.02 -0.12 0.10 -0.06 10 6 0.07 -0.04 -0.02 -0.01 -0.05 0.06 0.03 -0.01 0.08 11 6 -0.03 0.00 0.01 0.00 0.10 0.00 -0.07 0.00 -0.14 12 1 -0.40 0.08 0.06 0.19 -0.19 0.02 0.19 -0.39 0.03 13 6 0.07 0.04 -0.02 0.01 -0.05 -0.06 0.03 0.01 0.08 14 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 -0.17 15 1 -0.40 -0.08 0.06 -0.19 -0.19 -0.02 0.19 0.39 0.03 16 1 -0.23 0.03 0.13 -0.14 -0.09 -0.02 -0.12 -0.10 -0.06 25 26 27 A A A Frequencies -- 1411.9097 1414.4674 1575.2755 Red. masses -- 1.3652 1.9617 1.4006 Frc consts -- 1.6034 2.3125 2.0478 IR Inten -- 0.0001 1.1763 4.9143 Raman Activ -- 26.1137 0.0019 0.0000 Depolar (P) -- 0.7500 0.7500 0.2198 Depolar (U) -- 0.8571 0.8571 0.3603 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 1 -0.07 -0.20 -0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 4 1 0.05 -0.03 -0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 5 1 0.00 0.62 0.00 0.03 -0.01 0.17 0.00 -0.50 0.00 6 6 0.03 -0.05 0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 7 1 -0.04 -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 1 0.05 0.03 -0.06 0.21 -0.09 0.01 0.12 -0.19 0.21 10 6 -0.03 0.05 -0.05 -0.04 0.03 -0.08 -0.02 -0.01 -0.02 11 6 0.00 -0.07 0.00 0.07 0.00 0.15 0.00 0.12 0.00 12 1 -0.07 0.20 -0.04 -0.12 0.38 -0.05 0.00 -0.14 -0.03 13 6 0.03 0.05 0.05 -0.04 -0.03 -0.08 0.02 -0.01 0.02 14 1 0.00 -0.62 0.00 0.03 0.01 0.17 0.00 -0.50 0.00 15 1 0.07 0.19 0.04 -0.12 -0.38 -0.05 0.00 -0.14 0.03 16 1 -0.04 0.03 0.06 0.21 0.09 0.01 -0.12 -0.19 -0.21 28 29 30 A A A Frequencies -- 1605.9778 1677.7416 1679.4863 Red. masses -- 1.2439 1.4327 1.2234 Frc consts -- 1.8902 2.3760 2.0331 IR Inten -- 0.0000 0.1986 11.5097 Raman Activ -- 18.3173 0.0003 0.0000 Depolar (P) -- 0.7500 0.7496 0.7471 Depolar (U) -- 0.8571 0.8569 0.8552 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 1 0.08 -0.26 0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 4 1 -0.07 -0.19 -0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 5 1 0.00 -0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 6 6 0.00 0.00 -0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 7 1 0.07 -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 1 -0.07 0.19 -0.29 0.01 0.08 -0.29 -0.07 0.15 -0.32 10 6 0.00 0.00 0.02 -0.01 -0.07 0.03 0.01 -0.06 0.03 11 6 0.00 -0.10 0.00 0.00 0.09 0.00 -0.02 0.00 -0.02 12 1 0.08 0.26 0.02 0.11 0.34 0.03 0.07 0.33 0.05 13 6 0.00 0.00 -0.02 0.01 -0.07 -0.03 0.01 0.06 0.03 14 1 0.00 0.30 0.00 0.00 -0.21 0.00 -0.01 0.00 -0.03 15 1 -0.08 0.26 -0.02 -0.11 0.34 -0.03 0.07 -0.33 0.05 16 1 0.07 0.19 0.29 -0.01 0.08 0.29 -0.07 -0.15 -0.32 31 32 33 A A A Frequencies -- 1680.7310 1732.1124 3298.9782 Red. masses -- 1.2187 2.5188 1.0604 Frc consts -- 2.0284 4.4524 6.7995 IR Inten -- 0.0000 0.0000 18.9859 Raman Activ -- 18.7560 3.3452 0.0006 Depolar (P) -- 0.7470 0.7500 0.7343 Depolar (U) -- 0.8552 0.8571 0.8468 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 1 0.07 -0.32 0.05 0.04 -0.32 0.06 0.04 0.01 0.26 4 1 -0.06 -0.15 -0.33 -0.03 -0.02 -0.22 -0.11 0.32 -0.17 5 1 -0.02 0.00 -0.03 0.00 0.34 0.00 0.10 0.00 0.26 6 6 0.01 -0.06 0.03 -0.02 0.12 -0.03 0.00 0.03 -0.01 7 1 -0.06 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 1 0.06 -0.15 0.33 -0.03 0.02 -0.22 -0.11 -0.32 -0.17 10 6 -0.01 0.06 -0.03 0.02 -0.11 0.03 0.00 0.03 -0.01 11 6 0.02 0.00 0.02 0.00 0.20 0.00 -0.01 0.00 -0.02 12 1 -0.07 -0.32 -0.05 0.04 0.32 0.06 0.04 -0.01 0.26 13 6 -0.01 -0.06 -0.03 -0.02 -0.12 -0.03 0.00 -0.03 -0.01 14 1 0.02 0.00 0.03 0.00 -0.34 0.00 0.10 0.00 0.26 15 1 -0.07 0.32 -0.05 -0.04 0.32 -0.06 0.04 0.01 0.25 16 1 0.06 0.15 0.33 0.03 0.02 0.22 -0.11 0.32 -0.17 34 35 36 A A A Frequencies -- 3299.4452 3303.8059 3305.8163 Red. masses -- 1.0589 1.0633 1.0571 Frc consts -- 6.7916 6.8380 6.8064 IR Inten -- 0.0002 0.0000 42.2009 Raman Activ -- 48.7060 150.0954 0.0001 Depolar (P) -- 0.7500 0.2655 0.5419 Depolar (U) -- 0.8571 0.4196 0.7029 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 1 -0.05 -0.01 -0.32 -0.04 -0.01 -0.23 0.06 0.02 0.33 4 1 0.11 -0.32 0.17 0.10 -0.29 0.15 -0.11 0.31 -0.16 5 1 0.00 0.00 0.00 -0.14 0.00 -0.36 0.00 0.00 0.00 6 6 0.00 0.03 -0.01 0.00 -0.03 0.01 0.00 -0.03 0.02 7 1 -0.11 -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 1 0.11 0.32 0.17 -0.10 -0.30 -0.15 0.11 0.31 0.16 10 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 -0.03 0.02 11 6 0.00 0.00 0.00 -0.01 0.00 -0.03 0.00 0.00 0.00 12 1 -0.05 0.01 -0.32 0.04 -0.01 0.23 -0.06 0.02 -0.33 13 6 0.00 -0.03 -0.01 0.00 -0.03 -0.01 0.00 -0.03 -0.02 14 1 0.00 0.00 0.00 0.14 0.00 0.36 0.00 0.00 0.00 15 1 0.05 0.01 0.32 0.04 0.01 0.23 0.06 0.02 0.33 16 1 -0.11 0.32 -0.17 -0.10 0.29 -0.15 -0.11 0.31 -0.16 37 38 39 A A A Frequencies -- 3316.8147 3319.3755 3372.3019 Red. masses -- 1.0878 1.0837 1.1146 Frc consts -- 7.0508 7.0354 7.4685 IR Inten -- 26.5561 0.0000 6.2263 Raman Activ -- 0.0002 319.1598 0.0000 Depolar (P) -- 0.1326 0.1424 0.5859 Depolar (U) -- 0.2342 0.2493 0.7389 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 1 -0.04 -0.01 -0.21 -0.04 -0.01 -0.26 -0.06 -0.03 -0.36 4 1 0.02 -0.07 0.04 0.04 -0.12 0.06 -0.10 0.29 -0.14 5 1 0.23 0.00 0.58 0.21 0.00 0.52 0.00 0.00 0.00 6 6 0.00 -0.01 0.02 0.00 -0.01 0.02 -0.01 -0.02 -0.04 7 1 0.02 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 1 0.02 0.07 0.04 -0.04 -0.12 -0.06 0.10 0.29 0.14 10 6 0.00 -0.01 0.02 0.00 0.01 -0.02 -0.01 -0.02 -0.04 11 6 -0.02 0.00 -0.05 0.02 0.00 0.05 0.00 0.00 0.00 12 1 -0.04 0.01 -0.21 0.04 -0.01 0.26 0.06 -0.03 0.36 13 6 0.00 0.01 0.02 0.00 -0.01 -0.02 0.01 -0.02 0.04 14 1 0.23 0.00 0.58 -0.21 0.00 -0.52 0.00 0.00 0.00 15 1 -0.04 -0.01 -0.21 0.04 0.01 0.26 -0.06 -0.03 -0.36 16 1 0.02 -0.07 0.04 -0.04 0.12 -0.06 -0.10 0.29 -0.14 40 41 42 A A A Frequencies -- 3377.9430 3378.2943 3382.8258 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4930 7.4880 7.4986 IR Inten -- 0.0000 0.0000 43.3183 Raman Activ -- 124.6611 93.1537 0.0000 Depolar (P) -- 0.6440 0.7500 0.6700 Depolar (U) -- 0.7835 0.8571 0.8024 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 1 0.06 0.03 0.35 0.06 0.03 0.37 -0.06 -0.03 -0.36 4 1 0.09 -0.28 0.14 0.09 -0.28 0.13 -0.09 0.27 -0.13 5 1 0.06 0.00 0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 6 6 -0.01 -0.02 -0.04 0.01 0.02 0.04 0.01 0.02 0.04 7 1 0.09 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 -0.37 -0.06 0.03 -0.36 9 1 -0.09 -0.28 -0.14 0.09 0.28 0.13 -0.09 -0.27 -0.13 10 6 0.01 0.02 0.04 -0.01 -0.02 -0.04 0.01 0.02 0.04 11 6 0.01 0.00 0.01 0.00 0.00 0.00 0.01 0.00 0.01 12 1 -0.06 0.03 -0.35 0.06 -0.03 0.37 -0.06 0.03 -0.36 13 6 0.01 -0.02 0.04 0.01 -0.02 0.04 0.01 -0.02 0.04 14 1 -0.06 0.00 -0.16 0.00 0.00 0.00 -0.06 0.00 -0.16 15 1 -0.06 -0.03 -0.35 -0.06 -0.03 -0.37 -0.06 -0.03 -0.36 16 1 -0.09 0.28 -0.14 -0.09 0.28 -0.13 -0.09 0.27 -0.13 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 6 and mass 12.00000 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 1 and mass 1.00783 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 6 and mass 12.00000 Atom 7 has atomic number 1 and mass 1.00783 Atom 8 has atomic number 1 and mass 1.00783 Atom 9 has atomic number 1 and mass 1.00783 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 6 and mass 12.00000 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 -- 393.08819 447.50021 730.20138 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 4.03294 2.47157 1 imaginary frequencies ignored. Zero-point vibrational energy 400708.3 (Joules/Mol) 95.77159 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.46 569.59 603.09 607.36 715.36 (Kelvin) 759.87 826.85 1260.75 1261.48 1302.54 1308.92 1466.39 1564.45 1578.72 1593.46 1633.72 1636.33 1676.21 1758.11 1794.64 1823.08 1968.11 2002.21 2031.42 2035.10 2266.47 2310.64 2413.89 2416.40 2418.19 2492.12 4746.49 4747.16 4753.43 4756.33 4772.15 4775.84 4851.98 4860.10 4860.61 4867.13 Zero-point correction= 0.152622 (Hartree/Particle) Thermal correction to Energy= 0.157981 Thermal correction to Enthalpy= 0.158925 Thermal correction to Gibbs Free Energy= 0.124116 Sum of electronic and zero-point Energies= -231.466701 Sum of electronic and thermal Energies= -231.461341 Sum of electronic and thermal Enthalpies= -231.460397 Sum of electronic and thermal Free Energies= -231.495207 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.847 73.263 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.355 Vibrational 97.357 14.886 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.978 Vibration 3 0.782 1.429 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.256 0.665 Vibration 6 0.883 1.188 0.591 Vibration 7 0.931 1.086 0.495 Q Log10(Q) Ln(Q) Total Bot 0.814359D-57 -57.089184 -131.452704 Total V=0 0.129360D+14 13.111800 30.191034 Vib (Bot) 0.217175D-69 -69.663191 -160.405424 Vib (Bot) 1 0.948101D+00 -0.023145 -0.053294 Vib (Bot) 2 0.451578D+00 -0.345267 -0.795007 Vib (Bot) 3 0.419163D+00 -0.377617 -0.869494 Vib (Bot) 4 0.415271D+00 -0.381668 -0.878824 Vib (Bot) 5 0.331379D+00 -0.479675 -1.104493 Vib (Bot) 6 0.303345D+00 -0.518064 -1.192886 Vib (Bot) 7 0.266564D+00 -0.574198 -1.322141 Vib (V=0) 0.344979D+01 0.537793 1.238314 Vib (V=0) 1 0.157187D+01 0.196415 0.452263 Vib (V=0) 2 0.117374D+01 0.069571 0.160193 Vib (V=0) 3 0.115246D+01 0.061624 0.141895 Vib (V=0) 4 0.114996D+01 0.060683 0.139728 Vib (V=0) 5 0.109984D+01 0.041331 0.095168 Vib (V=0) 6 0.108482D+01 0.035359 0.081417 Vib (V=0) 7 0.106662D+01 0.028009 0.064493 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128295D+06 5.108209 11.762087 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 6 -0.000054883 -0.000006491 -0.000051448 2 6 -0.000009889 -0.000046423 -0.000032470 3 1 -0.000016411 -0.000000076 0.000008211 4 1 0.000032332 0.000008571 -0.000001147 5 1 0.000007481 0.000004527 -0.000000682 6 6 0.000023695 -0.000038033 0.000080139 7 1 0.000021858 0.000015104 -0.000020804 8 1 -0.000015112 0.000005743 0.000008843 9 1 -0.000023018 -0.000013577 0.000020106 10 6 -0.000002128 0.000036633 -0.000065872 11 6 -0.000009314 0.000057814 -0.000005635 12 1 0.000016191 -0.000000126 -0.000008212 13 6 0.000052319 -0.000002606 0.000074576 14 1 -0.000005964 -0.000005430 0.000003313 15 1 0.000015002 -0.000006149 -0.000008380 16 1 -0.000032158 -0.000009482 -0.000000537 ------------------------------------------------------------------- Cartesian Forces: Max 0.000080139 RMS 0.000029185 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000062016 RMS 0.000022728 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: R1 R2 R3 R4 R5 1 -0.13945 -0.01127 -0.01564 0.19670 0.37805 R6 R7 R8 R9 R10 1 0.13743 0.09500 0.00000 0.13943 0.13743 R11 R12 R13 R14 R15 1 -0.05202 -0.13745 0.05201 0.09501 -0.05202 R16 R17 R18 R19 R20 1 0.19670 0.01564 0.01127 -0.13745 -0.37804 R21 R22 R23 R24 R25 1 -0.09498 -0.19669 -0.19669 0.05201 -0.09498 R26 R27 R28 R29 R30 1 -0.01564 -0.13945 -0.01127 0.13943 0.00000 R31 R32 A1 A2 A3 1 0.01127 0.01564 0.06773 0.06342 0.01759 A4 A5 A6 A7 A8 1 0.02053 0.00000 -0.02054 -0.06342 -0.06772 A9 A10 A11 A12 A13 1 -0.01758 0.06342 0.01759 0.06773 0.00000 A14 A15 A16 A17 A18 1 0.02053 -0.02054 -0.06772 -0.06342 -0.01758 D1 D2 D3 D4 D5 1 0.11639 0.11231 -0.16214 -0.16622 -0.16623 D6 D7 D8 D9 D10 1 0.11230 -0.16216 0.11638 -0.16622 -0.16214 D11 D12 D13 D14 D15 1 0.11230 0.11639 0.11230 -0.16623 0.11638 D16 1 -0.16216 Angle between quadratic step and forces= 61.77 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00016322 RMS(Int)= 0.00000003 Iteration 2 RMS(Cart)= 0.00000003 RMS(Int)= 0.00000002 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.62527 0.00004 0.00000 0.00007 0.00007 2.62534 R2 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R3 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R4 4.64332 0.00000 0.00000 -0.00001 -0.00001 4.64331 R5 3.81864 -0.00002 0.00000 -0.00057 -0.00057 3.81806 R6 5.05886 -0.00002 0.00000 -0.00052 -0.00052 5.05834 R7 4.52117 -0.00001 0.00000 -0.00047 -0.00047 4.52070 R8 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R9 2.62521 0.00006 0.00000 0.00013 0.00013 2.62534 R10 5.05885 -0.00002 0.00000 -0.00051 -0.00051 5.05834 R11 5.24800 0.00001 0.00000 -0.00047 -0.00047 5.24753 R12 5.05874 -0.00001 0.00000 -0.00039 -0.00039 5.05834 R13 5.24770 0.00001 0.00000 -0.00017 -0.00017 5.24753 R14 4.52117 -0.00001 0.00000 -0.00047 -0.00047 4.52070 R15 5.24802 0.00001 0.00000 -0.00049 -0.00049 5.24753 R16 4.64332 0.00000 0.00000 -0.00001 -0.00001 4.64331 R17 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R18 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R19 5.05874 -0.00001 0.00000 -0.00040 -0.00040 5.05834 R20 3.81854 -0.00002 0.00000 -0.00047 -0.00047 3.81806 R21 4.52098 -0.00001 0.00000 -0.00028 -0.00028 4.52070 R22 4.64318 0.00000 0.00000 0.00013 0.00013 4.64331 R23 4.64318 0.00000 0.00000 0.00013 0.00013 4.64331 R24 5.24773 0.00001 0.00000 -0.00020 -0.00020 5.24753 R25 4.52099 -0.00001 0.00000 -0.00029 -0.00029 4.52070 R26 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 R27 2.62527 0.00004 0.00000 0.00007 0.00007 2.62534 R28 2.03005 -0.00001 0.00000 -0.00003 -0.00003 2.03002 R29 2.62521 0.00006 0.00000 0.00013 0.00013 2.62534 R30 2.03307 -0.00001 0.00000 -0.00001 -0.00001 2.03306 R31 2.03005 -0.00002 0.00000 -0.00003 -0.00003 2.03002 R32 2.03338 -0.00002 0.00000 -0.00005 -0.00005 2.03333 A1 2.07484 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A2 2.07703 0.00002 0.00000 0.00005 0.00005 2.07707 A3 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A4 2.06285 -0.00002 0.00000 -0.00002 -0.00002 2.06283 A5 2.10298 0.00006 0.00000 0.00016 0.00016 2.10314 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 -0.00011 -0.00011 2.07474 A9 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A10 2.07703 0.00002 0.00000 0.00005 0.00005 2.07707 A11 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 A12 2.07484 -0.00002 0.00000 -0.00009 -0.00009 2.07474 A13 2.10298 0.00006 0.00000 0.00017 0.00017 2.10314 A14 2.06285 -0.00002 0.00000 -0.00003 -0.00003 2.06283 A15 2.06289 -0.00003 0.00000 -0.00006 -0.00006 2.06283 A16 2.07485 -0.00002 0.00000 -0.00010 -0.00010 2.07474 A17 2.07706 0.00002 0.00000 0.00002 0.00002 2.07707 A18 1.98665 -0.00001 0.00000 -0.00014 -0.00014 1.98651 D1 2.87124 -0.00001 0.00000 -0.00021 -0.00021 2.87103 D2 -0.62506 0.00001 0.00000 0.00003 0.00003 -0.62503 D3 0.31538 0.00000 0.00000 0.00018 0.00018 0.31556 D4 3.10227 0.00003 0.00000 0.00042 0.00042 3.10268 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 -0.31542 0.00000 0.00000 -0.00015 -0.00015 -0.31556 D8 -2.87135 0.00001 0.00000 0.00031 0.00031 -2.87103 D9 3.10227 0.00003 0.00000 0.00042 0.00042 3.10268 D10 0.31539 0.00000 0.00000 0.00018 0.00018 0.31556 D11 -0.62506 0.00001 0.00000 0.00003 0.00003 -0.62503 D12 2.87124 -0.00001 0.00000 -0.00021 -0.00021 2.87103 D13 0.62496 -0.00002 0.00000 0.00008 0.00008 0.62503 D14 -3.10230 -0.00003 0.00000 -0.00039 -0.00039 -3.10268 D15 -2.87136 0.00001 0.00000 0.00032 0.00032 -2.87103 D16 -0.31542 0.00000 0.00000 -0.00014 -0.00014 -0.31556 Item Value Threshold Converged? Maximum Force 0.000062 0.000450 YES RMS Force 0.000023 0.000300 YES Maximum Displacement 0.000408 0.001800 YES RMS Displacement 0.000163 0.001200 YES Predicted change in Energy=-8.586273D-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(1,3) 1.0743 -DE/DX = 0.0 ! ! R3 R(1,4) 1.076 -DE/DX = 0.0 ! ! R4 R(1,9) 2.4571 -DE/DX = 0.0 ! ! R5 R(1,10) 2.0207 -DE/DX = 0.0 ! ! R6 R(1,11) 2.677 -DE/DX = 0.0 ! ! R7 R(1,12) 2.3925 -DE/DX = 0.0 ! ! R8 R(2,5) 1.0759 -DE/DX = 0.0 ! ! R9 R(2,6) 1.3892 -DE/DX = 0.0001 ! ! R10 R(2,10) 2.677 -DE/DX = 0.0 ! ! R11 R(2,12) 2.7771 -DE/DX = 0.0 ! ! R12 R(2,13) 2.677 -DE/DX = 0.0 ! ! R13 R(2,15) 2.777 -DE/DX = 0.0 ! ! R14 R(3,10) 2.3925 -DE/DX = 0.0 ! ! R15 R(3,11) 2.7771 -DE/DX = 0.0 ! ! R16 R(4,10) 2.4571 -DE/DX = 0.0 ! ! R17 R(6,7) 1.076 -DE/DX = 0.0 ! ! R18 R(6,8) 1.0743 -DE/DX = 0.0 ! ! R19 R(6,11) 2.677 -DE/DX = 0.0 ! ! R20 R(6,13) 2.0207 -DE/DX = 0.0 ! ! R21 R(6,15) 2.3924 -DE/DX = 0.0 ! ! R22 R(6,16) 2.4571 -DE/DX = 0.0 ! ! R23 R(7,13) 2.4571 -DE/DX = 0.0 ! ! R24 R(8,11) 2.777 -DE/DX = 0.0 ! ! R25 R(8,13) 2.3924 -DE/DX = 0.0 ! ! R26 R(9,10) 1.076 -DE/DX = 0.0 ! ! R27 R(10,11) 1.3892 -DE/DX = 0.0 ! ! R28 R(10,12) 1.0743 -DE/DX = 0.0 ! ! R29 R(11,13) 1.3892 -DE/DX = 0.0001 ! ! R30 R(11,14) 1.0759 -DE/DX = 0.0 ! ! R31 R(13,15) 1.0743 -DE/DX = 0.0 ! ! R32 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(2,1,3) 118.8796 -DE/DX = 0.0 ! ! A2 A(2,1,4) 119.0048 -DE/DX = 0.0 ! ! A3 A(3,1,4) 113.8268 -DE/DX = 0.0 ! ! A4 A(1,2,5) 118.1927 -DE/DX = 0.0 ! ! A5 A(1,2,6) 120.492 -DE/DX = 0.0001 ! ! A6 A(5,2,6) 118.1946 -DE/DX = 0.0 ! ! A7 A(2,6,7) 119.0066 -DE/DX = 0.0 ! ! A8 A(2,6,8) 118.8803 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8266 -DE/DX = 0.0 ! ! A10 A(9,10,11) 119.005 -DE/DX = 0.0 ! ! A11 A(9,10,12) 113.8269 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8793 -DE/DX = 0.0 ! ! A13 A(10,11,13) 120.4917 -DE/DX = 0.0001 ! ! A14 A(10,11,14) 118.1929 -DE/DX = 0.0 ! ! A15 A(13,11,14) 118.1947 -DE/DX = 0.0 ! ! A16 A(11,13,15) 118.88 -DE/DX = 0.0 ! ! A17 A(11,13,16) 119.0067 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8267 -DE/DX = 0.0 ! ! D1 D(3,1,2,5) 164.51 -DE/DX = 0.0 ! ! D2 D(3,1,2,6) -35.8133 -DE/DX = 0.0 ! ! D3 D(4,1,2,5) 18.07 -DE/DX = 0.0 ! ! D4 D(4,1,2,6) 177.7467 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) -177.7483 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 35.8075 -DE/DX = 0.0 ! ! D7 D(5,2,6,7) -18.072 -DE/DX = 0.0 ! ! D8 D(5,2,6,8) -164.5162 -DE/DX = 0.0 ! ! D9 D(9,10,11,13) 177.7468 -DE/DX = 0.0 ! ! D10 D(9,10,11,14) 18.0703 -DE/DX = 0.0 ! ! D11 D(12,10,11,13) -35.8133 -DE/DX = 0.0 ! ! D12 D(12,10,11,14) 164.5102 -DE/DX = 0.0 ! ! D13 D(10,11,13,15) 35.8073 -DE/DX = 0.0 ! ! D14 D(10,11,13,16) -177.7486 -DE/DX = 0.0 ! ! D15 D(14,11,13,15) -164.5165 -DE/DX = 0.0 ! ! D16 D(14,11,13,16) -18.0724 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|11-Feb-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|C,-0.0125224193,-0.087672902,-0.0144446387|C,-0.0018566971,-0.03295 5222,1.3736696385|H,0.9219047223,-0.0438264529,-0.5426053556|H,-0.8345 819424,0.3567970237,-0.5478132874|H,-0.9269416215,0.1770718255,1.88118 44676|C,1.0200878643,-0.6371348153,2.0951073396|H,0.9854445206,-0.6116 292199,3.1702669533|H,2.0160353246,-0.6261214667,1.6926225285|H,-0.335 7623495,-2.0735091556,-1.424939576|C,-0.3704860402,-2.0479744475,-0.34 9784052|C,0.6514568069,-2.6521442038,0.3717299626|H,-1.3664608811,-2.0 590673076,0.0526345128|C,0.6620624179,-2.597378125,1.7598099115|H,1.57 65478146,-2.8621772708,-0.135770346|H,-0.2723878634,-2.6411079929,2.28 79349174|H,1.4840699473,-3.0418447618,2.2932619744||Version=IA32W-G03R evE.01|State=1-A|HF=-231.6193224|RMSD=1.155e-009|RMSF=2.918e-005|ZeroP oint=0.1526217|Thermal=0.157981|Dipole=0.0000127,-0.0000043,0.000029|D ipoleDeriv=0.0790456,0.0650191,-0.1140804,-0.1203454,0.1935678,-0.0487 586,0.0342963,-0.0951514,-0.0201382,0.040957,-0.2633759,-0.0769131,0.0 529235,-0.6847909,-0.2105192,0.0054715,-0.0556848,0.0068167,-0.0654762 ,-0.0370513,0.0728755,0.0181095,0.0280335,0.0082872,0.0263954,0.043884 7,0.0083645,-0.0171894,0.0634232,-0.0485904,0.0634002,0.0444254,0.1291 848,-0.0431104,0.0634882,0.0266664,-0.080368,0.1065073,0.0824948,0.003 9154,0.1632322,0.0323985,0.0557719,-0.0178209,-0.0004562,0.0798173,0.1 081962,0.0944954,0.0343407,0.088013,0.1572158,-0.1214053,0.0767608,0.0 846081,0.0407762,-0.0024253,-0.0112312,-0.0494389,0.1231196,-0.0582265 ,-0.0289587,-0.0155689,-0.1099659,-0.0775581,-0.0402937,0.0009566,-0.0 029102,0.0443955,-0.0095914,0.0715404,0.0000947,0.0041007,0.0407734,-0 .0024302,-0.0112179,-0.0494507,0.1231027,-0.0582479,-0.0289491,-0.0155 773,-0.1099727,0.0798173,0.1082058,0.0944763,0.0343894,0.088041,0.1572 357,-0.1214047,0.0767676,0.0846212,0.0409733,-0.263384,-0.0768964,0.05 29295,-0.6847964,-0.2104942,0.0054813,-0.0556837,0.0067992,-0.0775673, -0.0402991,0.0009528,-0.0029411,0.0443853,-0.0095968,0.0715302,0.00009 03,0.0041024,0.0790217,0.0650229,-0.1140871,-0.1203631,0.1935356,-0.04 87204,0.0342969,-0.0951559,-0.0201113,-0.0803734,0.1065119,0.0824876,0 .003915,0.1632336,0.0323947,0.0557697,-0.0178202,-0.0004501,-0.0654784 ,-0.0370476,0.0728702,0.0181318,0.0280514,0.00826,0.026393,0.0438817,0 .0083637,-0.0171711,0.0634207,-0.0485929,0.0633945,0.0444508,0.1291781 ,-0.0431184,0.063495,0.0266514|Polar=54.253552,-7.7753077,62.2782653,6 .1427415,1.5497417,68.3373925|PolarDeriv=-0.1851756,-0.0330478,0.52081 72,3.4339394,-1.6566024,0.1966215,-0.0976935,4.8863773,-0.1317364,1.65 66875,-5.3884733,1.6949378,2.6345836,2.4116575,-5.2052288,2.6934841,-0 .3962175,-1.1296349,0.8448386,0.9458049,-1.7598293,-2.6954586,-1.30032 76,0.1222021,0.1242529,-3.2845109,9.8436734,-0.6043589,4.9231227,-0.07 5981,-3.942079,-1.1480088,4.2524684,-1.8065691,-0.0239561,2.6537158,3. 7867667,1.4702252,0.9053597,-2.6404095,-0.8248521,1.8866167,0.57637,0. 6808183,1.1088998,-0.6114031,-0.9999707,0.2434122,-0.9602494,-0.580275 2,-0.6840393,1.6846453,1.5991891,-3.2995813,-3.8937771,2.4584853,-1.66 51658,-2.939504,1.7246212,-1.5737103,1.0339111,-2.7297534,2.8710482,0. 8816848,-1.6474575,1.1837215,-1.4917568,0.9465989,-1.1173907,-2.011024 2,2.3897084,-3.4015894,-5.8805371,2.617396,-1.274732,2.8749192,-1.1923 768,-1.5289951,0.2241203,-1.4525866,0.8946036,0.0483562,0.628644,0.390 5487,1.7581593,-0.9761636,0.4634243,-2.2138379,1.2981408,2.4222423,-0. 1027241,0.6784574,1.9824925,2.5833237,2.4284251,1.5142736,0.7197779,6. 1442222,-2.8956801,3.2632219,-3.8979704,2.1161947,3.7412771,0.3869203, 1.2148485,0.8432647,1.9266367,-2.811142,1.1014229,0.1625558,-0.1316007 ,1.6785737,0.1219762,0.0054753,-0.2235356,-0.4718696,0.5560241,-0.1208 371,2.0705687,0.4424841,0.3604258,0.2141446,0.1684912,1.3882394,1.3328 492,10.0232308,7.2534926,1.2376407,0.4396584,0.2826759,0.1516317,0.551 7436,0.6341806,1.0926841,0.5103978,-0.4817405,0.2417918,-0.1033585,-1. 3381748,-0.2201488,-0.4099807,1.561965,0.4304272,0.2092308,-1.1011516, -0.1627017,0.1316583,-1.6785356,-0.1219103,-0.0050036,0.2235237,0.4719 369,-0.5558545,0.1208943,-2.0706475,-0.4425921,-0.3603512,-0.2141512,- 0.1684983,-1.3877458,-1.3330855,-10.0233261,0.1033535,-0.6778581,-1.98 26335,-2.5827152,-2.4287353,-1.5143235,-0.7196958,-6.1441338,2.8943947 ,-3.2640759,3.8983243,-2.1176478,-3.741112,-0.387097,-1.2154044,-0.843 6338,-1.9270119,2.8110398,-0.8452823,-0.9458543,1.7603295,2.6949343,1. 3004966,-0.1224884,-0.1241949,3.28477,-9.8442438,0.6044857,-4.9229683, 0.0764675,3.9418132,1.1478987,-4.2516107,1.8060981,0.0248203,-2.654752 1,-7.2538565,-1.2382386,-0.4398936,-0.2830258,-0.1517415,-0.5517291,-0 .6345235,-1.092814,-0.5106645,0.4817432,-0.2419769,0.1034244,1.3380019 ,0.2202448,0.4100128,-1.5619167,-0.4305971,-0.2093983,0.1856882,0.0325 72,-0.5212499,-3.4337818,1.6572136,-0.1968295,0.0975946,-4.8865538,0.1 332257,-1.6556576,5.3884537,-1.693737,-2.6343819,-2.4110995,5.2052104, -2.6931965,0.3958232,1.1305774,5.8806704,-2.6175146,1.2747926,-2.87487 25,1.1923542,1.5288382,-0.2241434,1.4525822,-0.8945663,-0.0483512,-0.6 287023,-0.39056,-1.7581741,0.9761263,-0.46344,2.2137353,-1.2980852,-2. 4221781,-3.7869289,-1.4697463,-0.9049874,2.6403679,0.8245151,-1.886554 7,-0.5762348,-0.6807315,-1.1083522,0.6111289,0.9997503,-0.243261,0.960 2511,0.5800793,0.6837118,-1.6846155,-1.5987637,3.2993757,3.8932003,-2. 4581759,1.6649839,2.939569,-1.7246877,1.5738632,-1.0337096,2.7295625,- 2.8711696,-0.8817782,1.6475114,-1.1840534,1.4917671,-0.9467263,1.11742 55,2.0111076,-2.3898778,3.4021897|HyperPolar=-0.0035522,-0.0001193,0.0 000369,0.0003241,-0.0003377,-0.0018422,-0.0016175,0.0049352,-0.0011193 ,0.0044711|PG=C01 [X(C6H10)]|NImag=1||0.69973646,-0.12937222,0.1501110 6,-0.02673234,-0.16492007,0.72072008,-0.12040255,0.04584668,0.04022662 ,0.69570056,0.01357627,-0.08093068,-0.00740061,-0.18150627,0.28080077, 0.01956003,0.08012089,-0.35701469,-0.03486855,-0.02582794,0.73128682,- 0.30024348,-0.00093253,0.13476124,0.00244712,0.00147676,-0.00542056,0. 31466324,-0.00583502,-0.03158822,0.02468328,0.00044980,0.00383341,-0.0 1819378,0.00492800,0.04783252,0.12573991,0.00979366,-0.13519797,0.0365 1017,0.00036108,-0.01797111,-0.14173768,-0.00626563,0.14494008,-0.2439 9005,0.10187172,-0.11160687,0.00088194,-0.00060921,0.00060725,-0.01986 957,0.01366501,-0.01642757,0.25558204,0.10617379,-0.09062381,0.0767912 1,-0.00853940,0.00694335,-0.01285904,-0.00228855,0.00229515,-0.0019087 8,-0.10879567,0.09842768,-0.10772407,0.06166609,-0.13713843,-0.0331031 0,0.02009827,-0.01337141,0.01379263,-0.00863714,0.01049391,0.12413324, -0.06910500,0.14565793,0.00293559,0.00065914,-0.00345085,-0.28406364,0 .06029007,0.12004999,0.00148583,0.00165942,-0.00017329,0.00074476,-0.0 0171168,0.00016032,0.30150309,0.00023711,0.00436005,-0.00009823,0.0517 3751,-0.05669920,-0.02163167,0.00089908,0.00656537,0.00208911,-0.00188 492,-0.00461329,-0.00106754,-0.06728124,0.04683380,0.03648390,-0.00510 108,-0.01602467,0.11782348,-0.02581670,-0.13528020,-0.00094198,-0.0009 1731,-0.00565666,-0.00058179,0.00008022,0.00126040,-0.12914614,0.02599 716,0.14344825,0.00152469,-0.02201891,-0.03408096,-0.28324916,0.097228 62,-0.08416367,0.00166537,0.00282298,0.00110572,0.00254246,0.00418561, 0.00217290,-0.02243909,0.01544796,-0.02106677,0.73220033,0.01569900,0. 08065355,0.07838565,0.05701971,-0.08526948,-0.01889418,-0.00288844,-0. 01398963,-0.00284585,-0.00182078,-0.00159867,-0.00138276,0.00350482,0. 00193407,0.00375284,-0.08573994,0.09445510,-0.04138041,0.00520704,-0.0 4452121,-0.10689305,0.06474252,-0.18990587,-0.00022674,0.00227282,0.00 165800,0.00082926,0.00047622,-0.00717149,0.01586859,-0.00688837,0.0117 7447,0.01211244,-0.06108225,0.74399786,-0.00406038,0.00215633,-0.00394 224,0.00634755,-0.00485857,-0.02751953,0.00024346,0.00027251,-0.000511 80,0.00041910,0.00058426,-0.00145691,0.00072971,-0.00167343,0.00015779 ,-0.06872782,0.00895294,0.01521215,0.06351091,0.00448195,-0.00200283,- 0.00355929,0.00218948,0.00194891,0.02996557,0.00051539,0.00055435,-0.0 0070526,0.00061437,0.00047685,0.00061081,-0.00214519,-0.00449136,-0.00 121528,0.00145073,-0.03507960,-0.01411739,-0.00637286,0.04381201,-0.00 311551,0.00237837,-0.00016360,0.00595901,-0.00342608,-0.01384166,0.000 11065,-0.00008605,0.00027048,0.00013123,-0.00029584,-0.00088849,-0.000 66225,-0.00021356,0.00115301,0.01049644,-0.00055947,-0.36794351,-0.011 66674,0.00361734,0.39234512,0.00072425,-0.00240029,-0.00105143,-0.0208 5216,-0.00116551,0.01637945,0.00017577,-0.00035089,-0.00124649,0.00067 359,0.00091849,0.00002048,-0.00165120,0.00190726,-0.00276295,-0.326917 69,0.00798965,0.10677037,0.00219433,0.00052623,-0.00118510,0.34685791, -0.00267527,-0.01105689,-0.00954392,0.02888973,-0.00329682,0.00297666, -0.00081185,0.00184643,0.00083204,0.00007807,0.00032133,0.00003265,0.0 0486672,0.00521176,0.00319379,-0.00934845,-0.02688400,0.00333529,0.001 97410,0.00077159,-0.00056823,-0.00440118,0.04862187,-0.00096694,-0.001 76461,-0.00033205,-0.01799317,-0.00136438,0.01245802,0.00031394,0.0009 4278,-0.00000789,0.00036054,0.00012135,0.00007323,-0.00256305,0.002008 15,-0.00116483,0.11000165,0.00733714,-0.11323177,0.03356733,0.00121943 ,-0.01004659,-0.11692842,-0.00346640,0.11196429,-0.00029468,-0.0033513 5,-0.00584168,0.00027470,-0.00131112,0.00241036,-0.00009524,0.00042845 ,-0.00025133,0.00003288,0.00066284,0.00027722,0.00014726,-0.00003061,- 0.00012765,-0.00057566,0.00302274,-0.00020906,-0.00006430,-0.00013253, -0.00002595,-0.00008136,-0.00032286,-0.00007096,0.06351297,-0.00068413 ,-0.01139985,-0.02010426,0.00074115,-0.00277765,0.00618556,-0.00018026 ,0.00204324,-0.00012824,0.00086918,0.00103937,0.00005663,0.00021413,-0 .00007802,0.00017336,-0.00189639,0.00662306,-0.00185074,-0.00013257,-0 .00067025,-0.00009142,-0.00018977,-0.00076758,-0.00005605,-0.00637268, 0.04380957,0.00073649,0.00004119,-0.00188137,-0.00079588,-0.00033693,0 .00040770,-0.00064140,-0.00004590,0.00024007,0.00043606,-0.00044946,0. 00012818,0.00000206,-0.00000334,0.00012828,0.00020348,0.00003686,0.000 14683,-0.00002595,-0.00009137,-0.00002196,0.00001744,0.00000235,-0.000 03223,-0.01169092,0.00362521,0.39234521,-0.03673578,-0.03127098,-0.019 13538,0.01006387,-0.00260626,0.02790396,-0.00223638,-0.01129910,-0.002 46424,0.00324602,0.01254998,0.00129548,-0.00005175,0.00090024,0.000505 14,-0.00967850,0.03269746,-0.00448282,-0.00057585,-0.00189691,0.000203 34,-0.00062942,-0.00309573,-0.00040303,-0.06872861,0.00145179,0.010519 09,0.73215448,0.01749014,0.11002860,0.10063399,-0.04754723,0.00647399, -0.11817830,-0.00391620,-0.02565304,-0.00302871,-0.00656792,-0.0177324 2,-0.00297886,-0.00051176,0.00068774,-0.00023020,0.03269466,-0.1049004 7,0.01744824,0.00302314,0.00662400,0.00003716,0.00261872,0.01025360,0. 00158709,0.00895122,-0.03507982,-0.00056682,-0.08568109,0.09443504,0.0 0087981,-0.00963606,-0.03539972,-0.00166510,-0.01281452,0.00397476,0.0 0139946,0.00906576,0.00108770,0.00219970,0.00650332,0.00091059,0.00030 516,-0.00009734,0.00038106,-0.00448257,0.01744926,-0.00567943,-0.00020 914,-0.00185067,0.00014684,-0.00071990,-0.00256286,-0.00008024,0.01523 440,-0.01412706,-0.36794412,0.01207538,-0.06106198,0.74397760,0.006998 73,0.04790930,0.03846727,-0.01551886,0.01295798,-0.04089838,0.00074731 ,-0.00862490,-0.00062233,-0.00145701,-0.00493214,0.00000209,0.00024050 ,0.00037713,-0.00045762,0.01006134,-0.04754513,-0.00166676,0.00027454, 0.00074127,-0.00079574,0.00184156,0.00302494,-0.00169173,0.00634819,0. 00218708,0.00596023,-0.28319322,0.05698669,-0.10686403,0.69564785,0.00 460461,-0.04728680,-0.02276940,0.01295795,-0.02438035,0.01490709,0.002 55538,0.00258786,0.00186256,0.00014189,-0.00004178,0.00032442,-0.00012 907,0.00032138,0.00038007,-0.00260538,0.00646972,-0.01281458,-0.001311 34,-0.00277748,-0.00033710,-0.00064604,-0.00221911,-0.00292120,-0.0048 5877,0.00194941,-0.00342666,0.09719100,-0.08525903,0.06472409,-0.18147 206,0.28077770,0.00932421,0.08339478,0.06080090,-0.04090409,0.01491019 ,-0.08207251,-0.00273822,-0.00982615,-0.00100682,-0.00241708,-0.004718 89,-0.00059644,-0.00058970,0.00013147,-0.00057228,0.02790344,-0.118187 43,0.00397335,0.00241091,0.00618666,0.00040809,0.00238258,0.01244336,0 .00270497,-0.02751951,0.02996367,-0.01384346,-0.08413173,-0.01891366,- 0.18989411,-0.03490601,-0.02579136,0.73135998,-0.00351952,-0.00428778, -0.00172373,0.00184093,-0.00064582,0.00238115,0.00035055,-0.00006488,0 .00001904,0.00065363,0.00014500,0.00030842,0.00017069,-0.00041268,-0.0 0030185,-0.00062898,0.00261758,-0.00071958,-0.00008134,-0.00018973,0.0 0001742,0.00001107,-0.00018325,0.00002280,0.00219205,0.00052603,-0.001 18445,-0.32693022,0.00796660,0.10675662,-0.02085291,-0.00116611,0.0163 7634,0.34687149,-0.01879393,-0.02110431,-0.00597908,0.00302666,-0.0022 1834,0.01244317,-0.00003451,-0.00206612,-0.00059110,0.00056118,0.00158 753,0.00053399,0.00027435,-0.00007607,-0.00048230,-0.00309596,0.010254 71,-0.00256323,-0.00032295,-0.00076788,0.00000229,-0.00018342,-0.00114 036,-0.00015615,0.00197495,0.00077156,-0.00056845,-0.00937350,-0.02688 355,0.00334270,0.02888893,-0.00329588,0.00298053,-0.00437968,0.0486177 5,-0.00356095,-0.00459881,-0.00217806,-0.00169028,-0.00292047,0.002705 66,-0.00045829,-0.00039914,-0.00009315,0.00018529,0.00111799,-0.000053 07,0.00018467,0.00039254,0.00006497,-0.00040342,0.00158826,-0.00008048 ,-0.00007101,-0.00005616,-0.00003224,0.00002275,-0.00015628,-0.0000460 7,0.03356821,0.00122117,-0.01004407,0.10998519,0.00734514,-0.11321635, -0.01799423,-0.00136562,0.01245785,-0.11691244,-0.00347572,0.11194763, -0.00382218,-0.00885943,-0.01035146,0.00699955,0.00460371,0.00932501,0 .00070838,0.00192715,0.00023210,0.00050983,0.00140762,0.00028868,-0.00 006929,0.00062264,0.00058556,-0.03673394,0.01749044,0.00088062,-0.0002 9495,-0.00068549,0.00073612,-0.00352158,-0.01879575,-0.00356060,-0.004 06067,0.00448160,-0.00311591,0.00152587,0.01569840,-0.04137962,-0.1203 9965,0.01357915,0.01957443,0.00072450,-0.00267512,-0.00096727,0.699724 37,-0.00885862,-0.06233584,-0.05796152,0.04791612,-0.04729426,0.083398 18,0.00171929,0.00768130,0.00086883,0.00243568,0.00486999,-0.00002777, -0.00010566,0.00062655,0.00053688,-0.03127386,0.11003448,-0.00963775,- 0.00335262,-0.01140298,0.00004078,-0.00429076,-0.02110713,-0.00459857, 0.00215644,-0.00200302,0.00237879,-0.02202284,0.08065599,0.00520430,0. 04584761,-0.08092231,0.08011173,-0.00239894,-0.01105816,-0.00176539,-0 .12939417,0.15010422,-0.01035008,-0.05795861,-0.05410024,0.03847114,-0 .02277154,0.06079895,0.00198217,0.00771525,0.00115563,0.00225012,0.004 77079,0.00081435,0.00022854,-0.00064263,0.00046190,-0.01913483,0.10063 799,-0.03539569,-0.00584287,-0.02010559,-0.00188229,-0.00172430,-0.005 97899,-0.00217737,-0.00394227,-0.00355829,-0.00016415,-0.03408100,0.07 838112,-0.04452533,0.04023497,-0.00741125,-0.35710105,-0.00105032,-0.0 0954448,-0.00033255,-0.02673283,-0.16489606,0.72082517,-0.00006952,-0. 00010601,0.00022803,0.00024065,-0.00012918,-0.00058937,0.00015363,0.00 057331,-0.00005948,0.00018547,-0.00001073,-0.00009014,-0.00002160,-0.0 0014657,-0.00006433,-0.00005187,-0.00051116,0.00030500,0.00014729,0.00 021407,0.00000206,0.00017073,0.00027439,0.00018469,0.00072983,-0.00214 516,-0.00066219,-0.02243908,0.00350562,0.01586652,-0.28406735,0.060292 14,0.12004903,-0.00165142,0.00486659,-0.00256295,0.00293462,0.00065838 ,-0.00345103,0.30150789,0.00062215,0.00062481,-0.00064369,0.00037779,0 .00032115,0.00013268,-0.00063949,-0.00010964,0.00004050,-0.00005976,0. 00004632,0.00002771,-0.00014658,-0.00051933,-0.00004399,0.00089998,0.0 0068985,-0.00009768,-0.00003061,-0.00007818,-0.00000331,-0.00041284,-0 .00007614,0.00039260,-0.00167321,-0.00449103,-0.00021355,0.01544669,0. 00193667,-0.00688818,0.05174074,-0.05670022,-0.02162979,0.00190649,0.0 0521103,0.00200825,0.00023732,0.00435805,-0.00010095,-0.06728343,0.046 83413,0.00058545,0.00053668,0.00046173,-0.00045758,0.00037997,-0.00057 211,-0.00006777,-0.00001459,0.00011558,-0.00003694,-0.00029277,-0.0000 3427,-0.00006437,-0.00004394,-0.00005503,0.00050519,-0.00022992,0.0003 8122,-0.00012763,0.00017343,0.00012832,-0.00030192,-0.00048236,0.00006 499,0.00015776,-0.00121510,0.00115307,-0.02106806,0.00375310,0.0117735 8,0.11782085,-0.02581675,-0.13527634,-0.00276326,0.00319362,-0.0011651 1,0.03648520,-0.00510252,-0.01602308,-0.12914318,0.02599819,0.14344367 ,0.00070858,0.00172042,0.00198339,0.00074694,0.00255652,-0.00273994,-0 .00008604,-0.00020026,-0.00006379,-0.00011002,-0.00020206,-0.00006374, 0.00015368,-0.00063969,-0.00006782,-0.00223754,-0.00391961,0.00140036, -0.00009527,-0.00017993,-0.00064132,0.00035052,-0.00003460,-0.00045838 ,0.00024351,0.00051564,0.00011061,0.00166566,-0.00289017,-0.00022647,0 .00244560,0.00147650,-0.00542138,0.00017589,-0.00081180,0.00031404,-0. 30025784,-0.00090309,0.13475848,0.00148612,0.00089984,-0.00094184,0.31 467909,0.00192675,0.00768028,0.00771426,-0.00862668,0.00258635,-0.0098 2512,-0.00020004,-0.00109497,-0.00025011,-0.00035149,-0.00073767,-0.00 004413,0.00057340,-0.00010969,-0.00001462,-0.01130133,-0.02565628,0.00 906576,0.00042849,0.00204333,-0.00004560,-0.00006504,-0.00206621,-0.00 039913,0.00027231,0.00055410,-0.00008602,0.00282281,-0.01398828,0.0022 7312,0.00045294,0.00383221,-0.01819340,-0.00035136,0.00184663,0.000942 62,-0.00580382,-0.03158466,0.02466333,0.00165941,0.00656615,-0.0009172 9,0.00489830,0.04783482,0.00023190,0.00086832,0.00115501,-0.00062198,0 .00186245,-0.00100602,-0.00006374,-0.00025005,0.00000565,-0.00004893,- 0.00012401,-0.00003347,-0.00005950,0.00004056,0.00011562,-0.00246373,- 0.00302754,0.00108751,-0.00025157,-0.00012846,0.00024006,0.00001903,-0 .00059098,-0.00009319,-0.00051169,-0.00070516,0.00027055,0.00110543,-0 .00284447,0.00165800,0.03651270,0.00035753,-0.01796923,-0.00124654,0.0 0083158,-0.00000819,0.12573481,0.00977630,-0.13519169,-0.00017315,0.00 208870,-0.00565658,-0.14173274,-0.00624730,0.14493156,0.00050984,0.002 43592,0.00225040,-0.00145743,0.00014199,-0.00241718,-0.00010997,-0.000 35159,-0.00004896,-0.00004505,-0.00014736,-0.00001352,0.00018547,-0.00 005980,-0.00003698,0.00324607,-0.00656929,0.00219963,0.00003303,0.0008 6917,0.00043634,0.00065370,0.00056098,0.00018535,0.00041913,0.00061437 ,0.00013124,0.00254291,-0.00182085,0.00082978,0.00088337,-0.00060987,0 .00060677,0.00067361,0.00007822,0.00036070,-0.24396703,0.10186704,-0.1 1161591,0.00074460,-0.00188509,-0.00058190,-0.01986887,0.01366536,-0.0 1643031,0.25555662,0.00140741,0.00487088,0.00477169,-0.00493302,-0.000 04115,-0.00471975,-0.00020201,-0.00073802,-0.00012412,-0.00014737,-0.0 0065993,-0.00010738,-0.00001086,0.00004623,-0.00029283,0.01254966,-0.0 1773642,0.00650410,0.00066317,0.00103953,-0.00044930,0.00014538,0.0015 8766,0.00111795,0.00058419,0.00047689,-0.00029590,0.00418644,-0.001599 01,0.00047611,-0.00854038,0.00694466,-0.01286170,0.00091851,0.00032145 ,0.00012163,0.10616573,-0.09062219,0.07679991,-0.00171165,-0.00461361, 0.00008025,-0.00228602,0.00229388,-0.00190749,-0.10878918,0.09842913,0 .00028860,-0.00002778,0.00081430,0.00000236,0.00032469,-0.00059632,-0. 00006373,-0.00004415,-0.00003348,-0.00001352,-0.00010732,-0.00005152,- 0.00009019,0.00002763,-0.00003427,0.00129469,-0.00297859,0.00091022,0. 00027721,0.00005622,0.00012844,0.00030840,0.00053388,-0.00005328,-0.00 145693,0.00061073,-0.00088853,0.00217326,-0.00138283,-0.00717082,-0.03 310126,0.02009817,-0.01337292,0.00002037,0.00003263,0.00007324,-0.1077 3484,0.06167379,-0.13716255,0.00016049,-0.00106751,0.00126037,0.013790 54,-0.00863639,0.01049442,0.12414456,-0.06911318,0.14568270||0.0000548 8,0.00000649,0.00005145,0.00000989,0.00004642,0.00003247,0.00001641,0. 00000008,-0.00000821,-0.00003233,-0.00000857,0.00000115,-0.00000748,-0 .00000453,0.00000068,-0.00002369,0.00003803,-0.00008014,-0.00002186,-0 .00001510,0.00002080,0.00001511,-0.00000574,-0.00000884,0.00002302,0.0 0001358,-0.00002011,0.00000213,-0.00003663,0.00006587,0.00000931,-0.00 005781,0.00000563,-0.00001619,0.00000013,0.00000821,-0.00005232,0.0000 0261,-0.00007458,0.00000596,0.00000543,-0.00000331,-0.00001500,0.00000 615,0.00000838,0.00003216,0.00000948,0.00000054|||@ THE TRULY SUCCESSFUL PERFORMANCE OF RESEARCHES IN INORGANIC CHEMISTRY IS POSSIBLE ONLY TO ONE WHO IS NOT ONLY A THEORETICAL CHEMIST, BUT ALSO AN ACCOMPLISHED ANALYST AND, MOREOVER, NOT MERELY A PRACTICALLY TRAINED, MECHANICAL WORKER, BUT A THINKING CREATIVE ARTIST. -- CLEMENS WINKLER, BER. 33, 1697(1900) Job cpu time: 0 days 0 hours 0 minutes 30.0 seconds. File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 10 Scr= 1 Normal termination of Gaussian 03 at Fri Feb 11 13:00:39 2011.