Entering Link 1 = C:\G03W\l1.exe PID= 3384. 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. 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By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 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 18-Mar-2011 ****************************************** %chk=chair-opt1.chk %mem=6MW %nproc=1 Will use up to 1 processors via shared memory. --------------------------------------------------------- # opt=(calcfc,ts,noeigen) freq hf/3-21g geom=connectivity --------------------------------------------------------- 1/5=1,10=4,11=1,18=20,38=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; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1,7=6/2; 6/7=2,8=2,9=2,10=2,28=1/1; 7/10=1,18=20,25=1/1,2,3,16; 1/5=1,10=4,11=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 H C 1 B1 C 2 B2 1 A1 H 3 B3 2 A2 1 D1 0 H 3 B4 2 A3 1 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 3 B8 2 A7 1 D6 0 C 3 B9 2 A8 1 D7 0 H 10 B10 3 A9 2 D8 0 C 10 B11 3 A10 2 D9 0 C 12 B12 10 A11 3 D10 0 H 12 B13 10 A12 3 D11 0 H 13 B14 12 A13 10 D12 0 H 13 B15 12 A14 10 D13 0 Variables: B1 1.07557 B2 1.38844 B3 1.07395 B4 1.07228 B5 1.38874 B6 1.07227 B7 1.07395 B8 4.00925 B9 3.22143 B10 1.07395 B11 1.38874 B12 1.38844 B13 1.07557 B14 1.07395 B15 1.07228 A1 117.85542 A2 121.12642 A3 121.42809 A4 117.84683 A5 121.41364 A6 121.12284 A7 59.24452 A8 60.6156 A9 87.70331 A10 53.42359 A11 124.29774 A12 117.84683 A13 121.12642 A14 121.42809 D1 -179.95495 D2 0. D3 -179.9591 D4 0.00944 D5 179.95629 D6 150.29566 D7 136.95817 D8 -45.40536 D9 -177.77464 D10 59.58139 D11 -120.46238 D12 0. D13 179.95696 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0756 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.3884 calculate D2E/DX2 analytically ! ! R3 R(2,6) 1.3887 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.074 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.0723 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.2509 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.3827 calculate D2E/DX2 analytically ! ! R8 R(4,12) 2.2075 calculate D2E/DX2 analytically ! ! R9 R(4,13) 2.0994 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.0723 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0739 calculate D2E/DX2 analytically ! ! R12 R(6,10) 2.2 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.1994 calculate D2E/DX2 analytically ! ! R14 R(8,10) 1.9242 calculate D2E/DX2 analytically ! ! R15 R(8,12) 2.3905 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.0723 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0739 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.3887 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3884 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0756 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.074 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.0723 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 117.8554 calculate D2E/DX2 analytically ! ! A2 A(1,2,6) 117.8468 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 124.2977 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 121.1264 calculate D2E/DX2 analytically ! ! A5 A(2,3,5) 121.4281 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 117.4455 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 121.4136 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 121.1228 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 117.4635 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 117.4635 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 121.4136 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 121.1228 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 124.2977 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 117.8468 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 117.8554 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 121.1264 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 121.4281 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 117.4455 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) -179.955 calculate D2E/DX2 analytically ! ! D2 D(1,2,3,5) 0.0 calculate D2E/DX2 analytically ! ! D3 D(6,2,3,4) 0.0013 calculate D2E/DX2 analytically ! ! D4 D(6,2,3,5) 179.9562 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 0.0094 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) 179.9563 calculate D2E/DX2 analytically ! ! D7 D(3,2,6,7) -179.9468 calculate D2E/DX2 analytically ! ! D8 D(3,2,6,8) 0.0001 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) -179.9468 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 0.0094 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) 0.0001 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 179.9563 calculate D2E/DX2 analytically ! ! D13 D(10,12,13,15) 0.0 calculate D2E/DX2 analytically ! ! D14 D(10,12,13,16) 179.957 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) -179.9562 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) 0.0007 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 66 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 1 0 0.000000 0.000000 0.000000 2 6 0 0.000000 0.000000 1.075565 3 6 0 1.227565 0.000000 1.724305 4 1 0 1.288843 -0.000723 2.796507 5 1 0 2.149412 0.000000 1.176593 6 6 0 -1.227924 -0.000876 1.724259 7 1 0 -2.149538 -0.001685 1.176184 8 1 0 -1.289295 -0.001622 2.796450 9 1 0 -1.983392 1.707270 3.412229 10 6 0 -1.128477 1.915855 2.799550 11 1 0 -1.307482 2.196421 1.778473 12 6 0 0.162364 1.828556 3.304236 13 6 0 1.309989 2.085882 2.566322 14 1 0 0.280765 1.543541 4.334571 15 1 0 1.252783 2.374944 1.533586 16 1 0 2.285729 2.004876 3.003544 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075565 0.000000 3 C 2.116635 1.388444 0.000000 4 H 3.079215 2.150059 1.073952 0.000000 5 H 2.450376 2.151785 1.072284 1.834312 0.000000 6 C 2.116806 1.388741 2.455488 2.735659 3.421453 7 H 2.450291 2.151893 3.421296 3.801041 4.298951 8 H 3.079353 2.150285 2.735704 2.578138 3.801138 9 H 4.300223 3.508363 4.009251 3.742175 4.999291 10 C 3.575115 2.813554 3.221426 3.084918 4.129050 11 H 3.113959 2.651010 3.354648 3.550315 4.139643 12 C 3.779941 2.887378 2.640919 2.207488 3.437855 13 C 3.557103 2.879120 2.250931 2.099369 2.643271 14 H 4.609756 3.616969 3.176860 2.401378 3.980853 15 H 3.092202 2.723896 2.382723 2.690736 2.563542 16 H 4.273799 3.600164 2.603016 2.249238 2.715854 6 7 8 9 10 6 C 0.000000 7 H 1.072269 0.000000 8 H 1.073945 1.834470 0.000000 9 H 2.517486 2.819225 1.944548 0.000000 10 C 2.200000 2.711982 1.924211 1.072269 0.000000 11 H 2.199406 2.429709 2.422395 1.834470 1.073945 12 C 2.788557 3.636383 2.390546 2.151893 1.388741 13 C 3.391848 4.273026 3.341692 3.421296 2.455488 14 H 3.387491 4.274284 2.686714 2.450291 2.116806 15 H 3.440172 4.165561 3.702033 3.801041 2.735659 16 H 4.243273 5.199724 4.104840 4.298951 3.421453 11 12 13 14 15 11 H 0.000000 12 C 2.150285 0.000000 13 C 2.735704 1.388444 0.000000 14 H 3.079353 1.075565 2.116635 0.000000 15 H 2.578138 2.150059 1.073952 3.079215 0.000000 16 H 3.801138 2.151785 1.072284 2.450376 1.834312 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 1 0 2.028162 -0.780842 1.032459 2 6 0 1.390400 -0.483204 0.219124 3 6 0 0.570309 -1.448801 -0.349077 4 1 0 -0.086670 -1.209424 -1.164213 5 1 0 0.568098 -2.460303 0.006804 6 6 0 1.441933 0.841559 -0.194333 7 1 0 2.094399 1.549424 0.277872 8 1 0 0.828480 1.195341 -1.001719 9 1 0 -0.525820 2.407507 -0.310496 10 6 0 -0.616555 1.488591 0.234592 11 1 0 -0.150433 1.437748 1.200772 12 6 0 -1.310564 0.403962 -0.285534 13 6 0 -1.466100 -0.811417 0.367491 14 1 0 -1.757464 0.512875 -1.257779 15 1 0 -1.042408 -0.977144 1.340317 16 1 0 -2.012888 -1.619323 -0.077595 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5726919 3.7199161 2.3174905 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 228.7045609025 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) = -231.554539057 A.U. after 14 cycles Convg = 0.1960D-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 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. 47 vectors were produced by pass 4. 3 vectors were produced by pass 5. 2 vectors were produced by pass 6. Inv2: IOpt= 1 Iter= 1 AM= 2.76D-15 Conv= 1.00D-12. Inverted reduced A of dimension 244 with in-core refinement. Isotropic polarizability for W= 0.000000 69.15 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 -- -11.17935 -11.17279 -11.16720 -11.16618 -11.16328 Alpha occ. eigenvalues -- -11.15978 -1.09768 -1.03484 -0.95664 -0.87513 Alpha occ. eigenvalues -- -0.77337 -0.74684 -0.66108 -0.64457 -0.61351 Alpha occ. eigenvalues -- -0.58758 -0.54285 -0.52630 -0.51536 -0.50372 Alpha occ. eigenvalues -- -0.45123 -0.31741 -0.26290 Alpha virt. eigenvalues -- 0.11994 0.17617 0.27003 0.28654 0.29759 Alpha virt. eigenvalues -- 0.30221 0.32150 0.35941 0.36824 0.37498 Alpha virt. eigenvalues -- 0.38243 0.39874 0.41596 0.52925 0.54744 Alpha virt. eigenvalues -- 0.58444 0.59492 0.85548 0.90618 0.91738 Alpha virt. eigenvalues -- 0.93724 0.99046 1.01142 1.02780 1.05788 Alpha virt. eigenvalues -- 1.06907 1.07536 1.12268 1.16927 1.19405 Alpha virt. eigenvalues -- 1.22002 1.28021 1.30333 1.32482 1.33879 Alpha virt. eigenvalues -- 1.37108 1.37743 1.39498 1.41557 1.43046 Alpha virt. eigenvalues -- 1.47856 1.55826 1.64716 1.66144 1.72274 Alpha virt. eigenvalues -- 1.74440 1.83874 1.98758 2.20070 2.23541 Alpha virt. eigenvalues -- 2.48227 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.451462 0.405242 -0.038059 0.001797 -0.001412 -0.038759 2 C 0.405242 5.266264 0.437178 -0.051172 -0.046113 0.434325 3 C -0.038059 0.437178 5.360177 0.411760 0.391238 -0.089576 4 H 0.001797 -0.051172 0.411760 0.459986 -0.021067 0.001749 5 H -0.001412 -0.046113 0.391238 -0.021067 0.458236 0.002310 6 C -0.038759 0.434325 -0.089576 0.001749 0.002310 5.381449 7 H -0.001350 -0.046004 0.002228 0.000004 -0.000041 0.392260 8 H 0.001756 -0.049527 0.002221 0.001332 -0.000005 0.410551 9 H -0.000010 0.001200 0.000121 -0.000010 0.000000 -0.010774 10 C 0.000136 -0.031779 -0.015571 0.000227 0.000119 0.025882 11 H 0.000140 -0.005655 0.000514 0.000067 -0.000001 -0.014804 12 C -0.000104 -0.028616 -0.054827 -0.022322 0.001085 -0.039892 13 C 0.000003 -0.022254 0.044698 -0.029372 -0.001512 -0.009807 14 H 0.000001 0.000205 -0.000086 0.000539 -0.000006 0.000356 15 H 0.000211 -0.003289 -0.009088 0.001300 -0.000450 0.000319 16 H -0.000004 0.000651 -0.005269 -0.000831 -0.000099 0.000045 7 8 9 10 11 12 1 H -0.001350 0.001756 -0.000010 0.000136 0.000140 -0.000104 2 C -0.046004 -0.049527 0.001200 -0.031779 -0.005655 -0.028616 3 C 0.002228 0.002221 0.000121 -0.015571 0.000514 -0.054827 4 H 0.000004 0.001332 -0.000010 0.000227 0.000067 -0.022322 5 H -0.000041 -0.000005 0.000000 0.000119 -0.000001 0.001085 6 C 0.392260 0.410551 -0.010774 0.025882 -0.014804 -0.039892 7 H 0.459982 -0.020968 0.000061 -0.001552 -0.000827 0.001006 8 H -0.020968 0.453855 -0.003781 -0.033366 -0.000201 -0.016028 9 H 0.000061 -0.003781 0.460343 0.394300 -0.018730 -0.047645 10 C -0.001552 -0.033366 0.394300 5.421029 0.399039 0.439974 11 H -0.000827 -0.000201 -0.018730 0.399039 0.431172 -0.047622 12 C 0.001006 -0.016028 -0.047645 0.439974 -0.047622 5.342143 13 C 0.000020 0.000320 0.002290 -0.093172 0.001697 0.440197 14 H -0.000007 0.000460 -0.001120 -0.038776 0.001731 0.403889 15 H 0.000002 0.000036 -0.000002 0.001281 0.001296 -0.048652 16 H 0.000000 -0.000005 -0.000045 0.002339 -0.000002 -0.048062 13 14 15 16 1 H 0.000003 0.000001 0.000211 -0.000004 2 C -0.022254 0.000205 -0.003289 0.000651 3 C 0.044698 -0.000086 -0.009088 -0.005269 4 H -0.029372 0.000539 0.001300 -0.000831 5 H -0.001512 -0.000006 -0.000450 -0.000099 6 C -0.009807 0.000356 0.000319 0.000045 7 H 0.000020 -0.000007 0.000002 0.000000 8 H 0.000320 0.000460 0.000036 -0.000005 9 H 0.002290 -0.001120 -0.000002 -0.000045 10 C -0.093172 -0.038776 0.001281 0.002339 11 H 0.001697 0.001731 0.001296 -0.000002 12 C 0.440197 0.403889 -0.048652 -0.048062 13 C 5.349045 -0.039191 0.396167 0.391393 14 H -0.039191 0.449761 0.001773 -0.001151 15 H 0.396167 0.001773 0.433905 -0.019442 16 H 0.391393 -0.001151 -0.019442 0.454832 Mulliken atomic charges: 1 1 H 0.218952 2 C -0.260657 3 C -0.437658 4 H 0.246012 5 H 0.217718 6 C -0.445634 7 H 0.215185 8 H 0.253349 9 H 0.223802 10 C -0.470111 11 H 0.252185 12 C -0.274525 13 C -0.430522 14 H 0.221620 15 H 0.244633 16 H 0.225649 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.041705 3 C 0.026072 4 H 0.000000 5 H 0.000000 6 C 0.022901 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.005877 11 H 0.000000 12 C -0.052904 13 C 0.039760 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.024300 2 C -0.056379 3 C -0.099112 4 H 0.052037 5 H 0.041315 6 C -0.062770 7 H 0.030901 8 H 0.078686 9 H 0.047967 10 C -0.103944 11 H 0.062718 12 C -0.088031 13 C -0.040821 14 H 0.028222 15 H 0.041204 16 H 0.043708 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.032080 3 C -0.005760 4 H 0.000000 5 H 0.000000 6 C 0.046817 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.006741 11 H 0.000000 12 C -0.059809 13 C 0.044091 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 591.3827 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= -0.1811 Y= -0.0495 Z= 0.1791 Tot= 0.2594 Quadrupole moment (field-independent basis, Debye-Ang): XX= -43.2007 YY= -36.3035 ZZ= -38.7726 XY= 3.2060 XZ= 4.5017 YZ= -1.6673 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -3.7751 YY= 3.1221 ZZ= 0.6530 XY= 3.2060 XZ= 4.5017 YZ= -1.6673 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 2.5448 YYY= -0.7075 ZZZ= 1.2752 XYY= 0.6277 XXY= -2.3277 XXZ= 1.6102 XZZ= -1.9057 YZZ= 0.6674 YYZ= -0.0479 XYZ= 0.1419 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -419.1765 YYYY= -313.8225 ZZZZ= -86.9797 XXXY= 16.1596 XXXZ= 23.4472 YYYX= 10.9015 YYYZ= -8.8139 ZZZX= 8.5799 ZZZY= -3.4854 XXYY= -120.7908 XXZZ= -82.3181 YYZZ= -71.2654 XXYZ= -1.8384 YYXZ= 7.9516 ZZXY= 1.4420 N-N= 2.287045609025D+02 E-N=-9.954464577647D+02 KE= 2.311673869254D+02 Exact polarizability: 83.763 1.180 76.678 -2.250 0.121 47.022 Approx polarizability: 79.035 3.241 77.353 2.260 -1.215 41.586 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000055811 0.002612540 -0.000249636 2 6 -0.000916143 -0.024918889 0.005741370 3 6 -0.007020954 0.023772935 0.009847982 4 1 0.003809055 -0.035904554 -0.012173202 5 1 0.000018243 -0.005059222 -0.000207839 6 6 0.018606705 0.010093445 0.011849554 7 1 -0.000061125 0.001294559 -0.000083051 8 1 -0.002802608 -0.042555242 -0.012371595 9 1 0.000379816 0.009024731 0.002009722 10 6 0.018168728 -0.006229920 -0.015006827 11 1 -0.001366276 0.022683482 0.010803339 12 6 -0.009083877 0.053444525 0.004926267 13 6 -0.019794450 -0.027533379 -0.014707828 14 1 0.000320917 -0.001770803 0.000393899 15 1 0.000256803 0.016369097 0.008082283 16 1 -0.000570643 0.004676696 0.001145562 ------------------------------------------------------------------- Cartesian Forces: Max 0.053444525 RMS 0.015421189 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.029959461 RMS 0.009890037 Search for a saddle point. Step number 1 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Second derivative matrix not updated -- analytic derivatives used. Eigenvalues --- -0.09845 0.00835 0.01623 0.02136 0.02177 Eigenvalues --- 0.02375 0.02433 0.02571 0.03191 0.03777 Eigenvalues --- 0.04195 0.04952 0.05972 0.06520 0.10362 Eigenvalues --- 0.11757 0.12111 0.12327 0.12398 0.12553 Eigenvalues --- 0.12964 0.14112 0.15400 0.16119 0.16569 Eigenvalues --- 0.21589 0.23190 0.27639 0.39048 0.39263 Eigenvalues --- 0.39332 0.39976 0.40193 0.40253 0.40372 Eigenvalues --- 0.40444 0.40514 0.40850 0.47963 0.52111 Eigenvalues --- 0.56537 0.704931000.000001000.000001000.00000 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 0.00022 0.16222 -0.15352 -0.00945 -0.00151 R6 R7 R8 R9 R10 1 -0.53142 -0.02985 -0.10805 0.05211 0.00354 R11 R12 R13 R14 R15 1 0.00839 0.60409 -0.04084 -0.13784 0.10832 R16 R17 R18 R19 R20 1 0.00402 0.00332 -0.17110 0.16537 -0.00121 R21 R22 A1 A2 A3 1 0.00077 -0.00217 -0.03780 0.01249 0.02530 A4 A5 A6 A7 A8 1 0.03215 -0.02668 -0.00561 0.00189 -0.01122 A9 A10 A11 A12 A13 1 0.00948 -0.01977 -0.00121 0.02116 -0.00953 A14 A15 A16 A17 A18 1 0.02678 -0.01724 -0.01143 -0.00305 0.01435 D1 D2 D3 D4 D5 1 0.13999 -0.07496 0.12522 -0.08973 -0.05926 D6 D7 D8 D9 D10 1 0.12997 -0.04447 0.14476 -0.14178 -0.12624 D11 D12 D13 D14 D15 1 0.09342 0.10897 0.11193 -0.09446 0.09637 D16 1 -0.11002 RFO step: Lambda0=5.653620448D-05 Lambda=-4.76860770D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.361 Iteration 1 RMS(Cart)= 0.04298058 RMS(Int)= 0.00131418 Iteration 2 RMS(Cart)= 0.00129326 RMS(Int)= 0.00047381 Iteration 3 RMS(Cart)= 0.00000317 RMS(Int)= 0.00047381 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00047381 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03252 0.00025 0.00000 -0.00044 -0.00044 2.03209 R2 2.62378 -0.01632 0.00000 -0.00268 -0.00293 2.62084 R3 2.62434 -0.01314 0.00000 -0.01248 -0.01274 2.61160 R4 2.02947 -0.00980 0.00000 -0.00969 -0.00951 2.01997 R5 2.02632 0.00012 0.00000 -0.00020 -0.00020 2.02612 R6 4.25364 -0.01763 0.00000 -0.09262 -0.09300 4.16064 R7 4.50269 0.00759 0.00000 0.02868 0.02914 4.53184 R8 4.17155 0.02200 0.00000 0.09351 0.09407 4.26562 R9 3.96723 0.02092 0.00000 0.07863 0.07806 4.04529 R10 2.02629 0.00009 0.00000 -0.00011 -0.00011 2.02618 R11 2.02946 -0.01302 0.00000 -0.00963 -0.00953 2.01993 R12 4.15740 0.00553 0.00000 -0.03963 -0.03991 4.11749 R13 4.15627 0.00895 0.00000 0.07548 0.07565 4.23192 R14 3.63623 0.02996 0.00000 0.13895 0.13857 3.77480 R15 4.51748 -0.00418 0.00000 0.03976 0.04034 4.55781 R16 2.02629 -0.00091 0.00000 -0.00027 -0.00027 2.02602 R17 2.02946 -0.00630 0.00000 -0.00581 -0.00586 2.02361 R18 2.62434 -0.01298 0.00000 -0.01547 -0.01553 2.60881 R19 2.62378 -0.02189 0.00000 -0.00512 -0.00509 2.61869 R20 2.03252 0.00088 0.00000 0.00032 0.00032 2.03285 R21 2.02947 -0.00600 0.00000 -0.00437 -0.00456 2.02492 R22 2.02632 -0.00041 0.00000 -0.00010 -0.00010 2.02622 A1 2.05697 0.00500 0.00000 0.00776 0.00787 2.06483 A2 2.05682 0.00510 0.00000 0.01223 0.01234 2.06915 A3 2.16940 -0.01010 0.00000 -0.01997 -0.02084 2.14856 A4 2.11405 -0.00889 0.00000 -0.00757 -0.00877 2.10529 A5 2.11932 0.00427 0.00000 0.00460 0.00399 2.12331 A6 2.04981 0.00462 0.00000 0.00292 0.00232 2.05213 A7 2.11907 -0.00249 0.00000 0.00465 0.00428 2.12335 A8 2.11399 0.00488 0.00000 -0.00384 -0.00484 2.10915 A9 2.05012 -0.00241 0.00000 -0.00086 -0.00122 2.04890 A10 2.05012 -0.00095 0.00000 -0.00096 -0.00166 2.04847 A11 2.11907 -0.00105 0.00000 0.00223 0.00154 2.12061 A12 2.11399 0.00199 0.00000 -0.00132 -0.00198 2.11201 A13 2.16940 -0.00690 0.00000 -0.01419 -0.01448 2.15492 A14 2.05682 0.00361 0.00000 0.00854 0.00826 2.06508 A15 2.05697 0.00329 0.00000 0.00568 0.00540 2.06236 A16 2.11405 0.00041 0.00000 -0.00095 -0.00216 2.11190 A17 2.11932 -0.00021 0.00000 0.00115 -0.00005 2.11927 A18 2.04981 -0.00021 0.00000 -0.00026 -0.00146 2.04835 D1 -3.14081 -0.00584 0.00000 0.02555 0.02562 -3.11518 D2 0.00000 -0.00751 0.00000 -0.05069 -0.05064 -0.05064 D3 0.00002 0.00044 0.00000 0.06525 0.06526 0.06529 D4 3.14083 -0.00124 0.00000 -0.01099 -0.01100 3.12983 D5 0.00016 0.00202 0.00000 0.03129 0.03130 0.03147 D6 3.14083 -0.01068 0.00000 -0.03364 -0.03353 3.10730 D7 -3.14066 -0.00426 0.00000 -0.00840 -0.00843 3.13409 D8 0.00000 -0.01696 0.00000 -0.07333 -0.07326 -0.07326 D9 -3.14066 0.00442 0.00000 -0.00674 -0.00665 3.13587 D10 0.00016 0.01150 0.00000 0.03872 0.03859 0.03875 D11 0.00000 -0.01755 0.00000 -0.07745 -0.07717 -0.07717 D12 3.14083 -0.01047 0.00000 -0.03198 -0.03194 3.10889 D13 0.00000 0.01293 0.00000 0.08673 0.08617 0.08617 D14 3.14084 -0.00064 0.00000 -0.00741 -0.00751 3.13333 D15 -3.14083 0.00586 0.00000 0.04127 0.04100 -3.09983 D16 0.00001 -0.00772 0.00000 -0.05287 -0.05268 -0.05267 Item Value Threshold Converged? Maximum Force 0.029959 0.000450 NO RMS Force 0.009890 0.000300 NO Maximum Displacement 0.137748 0.001800 NO RMS Displacement 0.043319 0.001200 NO Predicted change in Energy=-1.622696D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.008863 0.059236 0.010124 2 6 0 0.009007 0.011375 1.084391 3 6 0 1.229925 0.005517 1.742261 4 1 0 1.273909 -0.065437 2.807916 5 1 0 2.158202 0.001001 1.205748 6 6 0 -1.204614 0.003657 1.745435 7 1 0 -2.135380 0.015284 1.213294 8 1 0 -1.248031 -0.074515 2.810592 9 1 0 -1.990820 1.732339 3.392189 10 6 0 -1.130104 1.919317 2.780913 11 1 0 -1.301845 2.240800 1.774005 12 6 0 0.149741 1.831456 3.290939 13 6 0 1.290099 2.057953 2.536895 14 1 0 0.270697 1.533006 4.317344 15 1 0 1.222720 2.393465 1.521468 16 1 0 2.268972 1.987988 2.968858 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075333 0.000000 3 C 2.119947 1.386891 0.000000 4 H 3.073033 2.139256 1.068920 0.000000 5 H 2.460197 2.152644 1.072178 1.831210 0.000000 6 C 2.118236 1.381997 2.434542 2.697539 3.405848 7 H 2.459131 2.148261 3.406637 3.764650 4.293612 8 H 3.072506 2.137122 2.699629 2.521957 3.766118 9 H 4.270407 3.505275 4.009659 3.772509 4.999243 10 C 3.526248 2.795712 3.211100 3.117572 4.119956 11 H 3.096523 2.676609 3.377477 3.608630 4.160714 12 C 3.731536 2.863801 2.626643 2.257270 3.425274 13 C 3.467133 2.817702 2.201717 2.140677 2.599347 14 H 4.559902 3.582713 3.143945 2.416573 3.948638 15 H 3.034178 2.708964 2.398144 2.775566 2.588182 16 H 4.193124 3.544808 2.552323 2.287490 2.658749 6 7 8 9 10 6 C 0.000000 7 H 1.072210 0.000000 8 H 1.068903 1.829430 0.000000 9 H 2.513614 2.777905 2.038310 0.000000 10 C 2.178881 2.663335 1.997537 1.072125 0.000000 11 H 2.239437 2.441740 2.537340 1.830776 1.070846 12 C 2.750220 3.582857 2.411892 2.145245 1.380525 13 C 3.327182 4.202180 3.326324 3.406168 2.436421 14 H 3.336191 4.210441 2.675997 2.451552 2.114734 15 H 3.413693 4.126445 3.722549 3.776708 2.710498 16 H 4.183317 5.135356 4.080230 4.288402 3.404960 11 12 13 14 15 11 H 0.000000 12 C 2.139101 0.000000 13 C 2.708064 1.385749 0.000000 14 H 3.072855 1.075737 2.117723 0.000000 15 H 2.541753 2.144334 1.071541 3.076306 0.000000 16 H 3.773900 2.149274 1.072231 2.453268 1.831391 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 1 0 2.006977 -0.645033 1.086960 2 6 0 1.397317 -0.401002 0.235429 3 6 0 0.643796 -1.410432 -0.344849 4 1 0 0.043424 -1.214611 -1.207287 5 1 0 0.693515 -2.422362 0.005994 6 6 0 1.366682 0.909866 -0.201153 7 1 0 1.954198 1.673550 0.269213 8 1 0 0.797938 1.187478 -1.062557 9 1 0 -0.671899 2.376972 -0.301378 10 6 0 -0.699358 1.448310 0.233679 11 1 0 -0.282278 1.435855 1.219884 12 6 0 -1.320728 0.332231 -0.289881 13 6 0 -1.374879 -0.889032 0.362718 14 1 0 -1.751524 0.402069 -1.273115 15 1 0 -0.994109 -1.000268 1.358127 16 1 0 -1.873223 -1.733303 -0.071491 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5890664 3.8111170 2.3690693 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 229.9696553545 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) = -231.570692583 A.U. after 13 cycles Convg = 0.2213D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000088290 0.002228118 -0.000027035 2 6 -0.001289054 -0.024235998 0.002530330 3 6 -0.004129043 0.026018042 0.008005147 4 1 0.004253164 -0.032449599 -0.007873229 5 1 0.000054900 -0.004790829 -0.000135094 6 6 0.013306987 0.010203498 0.009824992 7 1 -0.000137189 0.000121772 0.000008300 8 1 -0.003472067 -0.037248261 -0.009041817 9 1 0.000148254 0.006885977 0.001398651 10 6 0.012574730 -0.006603389 -0.013555210 11 1 -0.001539755 0.020417523 0.008279905 12 6 -0.006998460 0.048502872 0.007088660 13 6 -0.013192957 -0.026941003 -0.013845580 14 1 0.000238041 -0.001544792 0.000118703 15 1 0.000596860 0.014641017 0.006144993 16 1 -0.000326120 0.004795053 0.001078284 ------------------------------------------------------------------- Cartesian Forces: Max 0.048502872 RMS 0.013783070 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.025351135 RMS 0.007725257 Search for a saddle point. Step number 2 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 Eigenvalues --- -0.09845 0.00974 0.01624 0.02163 0.02175 Eigenvalues --- 0.02371 0.02427 0.02548 0.03188 0.03787 Eigenvalues --- 0.04188 0.04953 0.05963 0.06517 0.10419 Eigenvalues --- 0.11756 0.12106 0.12326 0.12397 0.12554 Eigenvalues --- 0.12947 0.14105 0.15399 0.16113 0.16577 Eigenvalues --- 0.21589 0.23188 0.27644 0.39037 0.39263 Eigenvalues --- 0.39298 0.39966 0.40187 0.40252 0.40371 Eigenvalues --- 0.40444 0.40508 0.40876 0.47964 0.52154 Eigenvalues --- 0.56574 0.705391000.000001000.000001000.00000 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 0.00020 0.16219 -0.15369 -0.00953 -0.00151 R6 R7 R8 R9 R10 1 -0.53358 -0.02979 -0.10570 0.05395 0.00353 R11 R12 R13 R14 R15 1 0.00840 0.60250 -0.03832 -0.13558 0.10986 R16 R17 R18 R19 R20 1 0.00402 0.00311 -0.17129 0.16547 -0.00122 R21 R22 A1 A2 A3 1 0.00092 -0.00217 -0.03743 0.01298 0.02491 A4 A5 A6 A7 A8 1 0.02747 -0.03115 -0.01010 0.00544 -0.00823 A9 A10 A11 A12 A13 1 0.01290 -0.01522 0.00338 0.02565 -0.00997 A14 A15 A16 A17 A18 1 0.02671 -0.01736 -0.01685 -0.00842 0.00896 D1 D2 D3 D4 D5 1 0.14061 -0.07585 0.12632 -0.09014 -0.05801 D6 D7 D8 D9 D10 1 0.12893 -0.04475 0.14219 -0.14218 -0.12508 D11 D12 D13 D14 D15 1 0.09186 0.10896 0.11390 -0.09480 0.09788 D16 1 -0.11082 RFO step: Lambda0=9.021444311D-06 Lambda=-4.02895925D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.360 Iteration 1 RMS(Cart)= 0.03882496 RMS(Int)= 0.00122830 Iteration 2 RMS(Cart)= 0.00109589 RMS(Int)= 0.00048480 Iteration 3 RMS(Cart)= 0.00000241 RMS(Int)= 0.00048480 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00048480 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03209 0.00013 0.00000 -0.00049 -0.00049 2.03159 R2 2.62084 -0.01019 0.00000 -0.00091 -0.00112 2.61973 R3 2.61160 -0.00890 0.00000 -0.00756 -0.00777 2.60382 R4 2.01997 -0.00607 0.00000 -0.00548 -0.00532 2.01465 R5 2.02612 0.00014 0.00000 0.00000 0.00000 2.02612 R6 4.16064 -0.01458 0.00000 -0.08713 -0.08744 4.07320 R7 4.53184 0.00586 0.00000 0.02138 0.02175 4.55358 R8 4.26562 0.01871 0.00000 0.09899 0.09946 4.36508 R9 4.04529 0.01623 0.00000 0.06836 0.06788 4.11318 R10 2.02618 0.00012 0.00000 -0.00002 -0.00002 2.02616 R11 2.01993 -0.00844 0.00000 -0.00619 -0.00610 2.01383 R12 4.11749 0.00175 0.00000 -0.04709 -0.04733 4.07016 R13 4.23192 0.00931 0.00000 0.07521 0.07539 4.30732 R14 3.77480 0.02535 0.00000 0.13268 0.13232 3.90712 R15 4.55781 -0.00007 0.00000 0.04822 0.04870 4.60652 R16 2.02602 -0.00052 0.00000 -0.00003 -0.00003 2.02599 R17 2.02361 -0.00416 0.00000 -0.00361 -0.00367 2.01993 R18 2.60881 -0.00864 0.00000 -0.00886 -0.00890 2.59991 R19 2.61869 -0.01365 0.00000 -0.00196 -0.00194 2.61675 R20 2.03285 0.00057 0.00000 0.00004 0.00004 2.03289 R21 2.02492 -0.00361 0.00000 -0.00208 -0.00225 2.02267 R22 2.02622 -0.00018 0.00000 0.00017 0.00017 2.02640 A1 2.06483 0.00379 0.00000 0.00609 0.00610 2.07093 A2 2.06915 0.00392 0.00000 0.00963 0.00963 2.07878 A3 2.14856 -0.00790 0.00000 -0.01710 -0.01789 2.13067 A4 2.10529 -0.00643 0.00000 -0.00746 -0.00874 2.09654 A5 2.12331 0.00296 0.00000 0.00148 0.00068 2.12400 A6 2.05213 0.00313 0.00000 0.00068 -0.00013 2.05200 A7 2.12335 -0.00139 0.00000 0.00304 0.00254 2.12589 A8 2.10915 0.00235 0.00000 -0.00492 -0.00593 2.10322 A9 2.04890 -0.00154 0.00000 -0.00194 -0.00245 2.04645 A10 2.04847 -0.00108 0.00000 -0.00168 -0.00243 2.04604 A11 2.12061 -0.00095 0.00000 0.00068 -0.00006 2.12055 A12 2.11201 0.00101 0.00000 -0.00333 -0.00404 2.10797 A13 2.15492 -0.00500 0.00000 -0.01215 -0.01244 2.14248 A14 2.06508 0.00252 0.00000 0.00624 0.00595 2.07103 A15 2.06236 0.00223 0.00000 0.00419 0.00390 2.06626 A16 2.11190 -0.00009 0.00000 -0.00422 -0.00540 2.10650 A17 2.11927 -0.00045 0.00000 -0.00146 -0.00267 2.11660 A18 2.04835 -0.00050 0.00000 -0.00165 -0.00288 2.04546 D1 -3.11518 -0.00211 0.00000 0.03119 0.03120 -3.08398 D2 -0.05064 -0.00720 0.00000 -0.05188 -0.05180 -0.10244 D3 0.06529 0.00382 0.00000 0.07345 0.07340 0.13869 D4 3.12983 -0.00126 0.00000 -0.00963 -0.00960 3.12022 D5 0.03147 0.00283 0.00000 0.03600 0.03598 0.06745 D6 3.10730 -0.00802 0.00000 -0.03443 -0.03432 3.07298 D7 3.13409 -0.00312 0.00000 -0.00643 -0.00648 3.12761 D8 -0.07326 -0.01397 0.00000 -0.07686 -0.07678 -0.15004 D9 3.13587 0.00280 0.00000 -0.00541 -0.00535 3.13052 D10 0.03875 0.00924 0.00000 0.04053 0.04039 0.07914 D11 -0.07717 -0.01460 0.00000 -0.07885 -0.07855 -0.15572 D12 3.10889 -0.00815 0.00000 -0.03290 -0.03281 3.07608 D13 0.08617 0.01228 0.00000 0.08716 0.08666 0.17283 D14 3.13333 -0.00102 0.00000 -0.00693 -0.00696 3.12637 D15 -3.09983 0.00585 0.00000 0.04134 0.04108 -3.05874 D16 -0.05267 -0.00745 0.00000 -0.05276 -0.05254 -0.10520 Item Value Threshold Converged? Maximum Force 0.025351 0.000450 NO RMS Force 0.007725 0.000300 NO Maximum Displacement 0.130594 0.001800 NO RMS Displacement 0.039011 0.001200 NO Predicted change in Energy=-1.371066D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 0.008072 0.109403 0.022263 2 6 0 0.013355 0.019708 1.093574 3 6 0 1.232019 0.016040 1.754386 4 1 0 1.267506 -0.124433 2.810601 5 1 0 2.162049 0.006637 1.220984 6 6 0 -1.186436 0.006825 1.770995 7 1 0 -2.126530 0.022462 1.255640 8 1 0 -1.210567 -0.143622 2.825721 9 1 0 -1.999335 1.755426 3.363652 10 6 0 -1.131522 1.921260 2.756348 11 1 0 -1.291329 2.283731 1.763559 12 6 0 0.138413 1.835599 3.278647 13 6 0 1.277140 2.032069 2.515655 14 1 0 0.255650 1.524209 4.301657 15 1 0 1.207292 2.413962 1.518193 16 1 0 2.255566 1.973166 2.950500 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075073 0.000000 3 C 2.122973 1.386300 0.000000 4 H 3.068498 2.131162 1.066106 0.000000 5 H 2.467207 2.152508 1.072176 1.828734 0.000000 6 C 2.120244 1.377883 2.418530 2.668303 3.393356 7 H 2.466841 2.146015 3.395385 3.736169 4.288748 8 H 3.067325 2.127203 2.671980 2.478194 3.737954 9 H 4.231307 3.495267 4.007100 3.809460 4.996640 10 C 3.472280 2.773348 3.196892 3.153274 4.107400 11 H 3.073802 2.697569 3.392608 3.666495 4.171974 12 C 3.687923 2.843877 2.613453 2.309901 3.416750 13 C 3.394729 2.769307 2.155444 2.176600 2.561565 14 H 4.513999 3.551623 3.117124 2.442361 3.927841 15 H 2.997820 2.708918 2.409652 2.849104 2.606743 16 H 4.135144 3.505949 2.511708 2.322877 2.620536 6 7 8 9 10 6 C 0.000000 7 H 1.072199 0.000000 8 H 1.065675 1.825302 0.000000 9 H 2.500993 2.731860 2.125537 0.000000 10 C 2.153834 2.616792 2.067559 1.072109 0.000000 11 H 2.279333 2.463510 2.650803 1.827752 1.068903 12 C 2.715263 3.536946 2.437664 2.140939 1.375816 13 C 3.274957 4.148630 3.319407 3.395721 2.423193 14 H 3.284254 4.148283 2.666429 2.453216 2.114208 15 H 3.404137 4.111274 3.754585 3.757904 2.691809 16 H 4.135832 5.087294 4.063304 4.280454 3.393045 11 12 13 14 15 11 H 0.000000 12 C 2.130839 0.000000 13 C 2.688125 1.384723 0.000000 14 H 3.067892 1.075759 2.119238 0.000000 15 H 2.514014 2.139207 1.070351 3.073265 0.000000 16 H 3.753097 2.146845 1.072323 2.454965 1.828847 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 1 0 1.978139 -0.528615 1.134014 2 6 0 1.399153 -0.331117 0.249960 3 6 0 0.700351 -1.376184 -0.334284 4 1 0 0.161445 -1.218891 -1.240607 5 1 0 0.797483 -2.384619 0.016692 6 6 0 1.299261 0.963741 -0.210395 7 1 0 1.831989 1.770793 0.252725 8 1 0 0.783652 1.176805 -1.118368 9 1 0 -0.784027 2.345516 -0.285059 10 6 0 -0.759729 1.409725 0.237553 11 1 0 -0.396417 1.420208 1.242764 12 6 0 -1.325646 0.274242 -0.294692 13 6 0 -1.298171 -0.950139 0.351524 14 1 0 -1.735305 0.319023 -1.288388 15 1 0 -0.969158 -1.024525 1.367333 16 1 0 -1.759114 -1.817304 -0.079095 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6032735 3.8931188 2.4143079 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 231.0276514676 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) = -231.584217304 A.U. after 12 cycles Convg = 0.5770D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000220391 0.001887451 0.000106643 2 6 -0.001433065 -0.022896026 0.000088748 3 6 -0.002225025 0.026320910 0.006410505 4 1 0.004559378 -0.028746653 -0.005133614 5 1 0.000158884 -0.004370238 -0.000092803 6 6 0.009262473 0.009983835 0.007593052 7 1 -0.000221646 -0.000681866 -0.000049274 8 1 -0.003778964 -0.032058782 -0.006223080 9 1 -0.000068017 0.005448528 0.001050497 10 6 0.008840945 -0.006719803 -0.011498832 11 1 -0.001752012 0.017668391 0.006079192 12 6 -0.005372030 0.043710150 0.008356776 13 6 -0.008775762 -0.025292046 -0.012206811 14 1 0.000148321 -0.001342129 -0.000047836 15 1 0.000970293 0.012408800 0.004595642 16 1 -0.000093382 0.004679479 0.000971196 ------------------------------------------------------------------- Cartesian Forces: Max 0.043710150 RMS 0.012247478 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.020508055 RMS 0.006090787 Search for a saddle point. Step number 3 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 1 2 3 Eigenvalues --- -0.09831 0.01231 0.01625 0.02164 0.02225 Eigenvalues --- 0.02369 0.02415 0.02521 0.03185 0.03846 Eigenvalues --- 0.04180 0.04953 0.05951 0.06509 0.10543 Eigenvalues --- 0.11737 0.12092 0.12323 0.12396 0.12553 Eigenvalues --- 0.12901 0.14089 0.15428 0.16094 0.16610 Eigenvalues --- 0.21590 0.23209 0.27628 0.38984 0.39212 Eigenvalues --- 0.39265 0.39934 0.40173 0.40252 0.40369 Eigenvalues --- 0.40441 0.40497 0.40929 0.47964 0.52234 Eigenvalues --- 0.56620 0.705721000.000001000.000001000.00000 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 0.00017 0.16179 -0.15430 -0.00972 -0.00153 R6 R7 R8 R9 R10 1 -0.54046 -0.02797 -0.09943 0.05747 0.00348 R11 R12 R13 R14 R15 1 0.00827 0.59750 -0.03286 -0.12825 0.11363 R16 R17 R18 R19 R20 1 0.00397 0.00283 -0.17166 0.16557 -0.00124 R21 R22 A1 A2 A3 1 0.00061 -0.00220 -0.03670 0.01414 0.02337 A4 A5 A6 A7 A8 1 0.02181 -0.03614 -0.01516 0.00949 -0.00573 A9 A10 A11 A12 A13 1 0.01656 -0.01045 0.00821 0.02988 -0.01095 A14 A15 A16 A17 A18 1 0.02684 -0.01738 -0.02281 -0.01405 0.00329 D1 D2 D3 D4 D5 1 0.14287 -0.07859 0.13067 -0.09079 -0.05500 D6 D7 D8 D9 D10 1 0.12657 -0.04503 0.13654 -0.14290 -0.12252 D11 D12 D13 D14 D15 1 0.08686 0.10724 0.11824 -0.09513 0.10008 D16 1 -0.11329 RFO step: Lambda0=7.379962133D-06 Lambda=-3.24065487D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.375 Iteration 1 RMS(Cart)= 0.03587856 RMS(Int)= 0.00113928 Iteration 2 RMS(Cart)= 0.00097552 RMS(Int)= 0.00050087 Iteration 3 RMS(Cart)= 0.00000154 RMS(Int)= 0.00050087 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00050087 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03159 0.00005 0.00000 -0.00047 -0.00047 2.03113 R2 2.61973 -0.00565 0.00000 -0.00008 -0.00025 2.61948 R3 2.60382 -0.00572 0.00000 -0.00230 -0.00248 2.60134 R4 2.01465 -0.00315 0.00000 -0.00110 -0.00097 2.01368 R5 2.02612 0.00022 0.00000 0.00037 0.00037 2.02649 R6 4.07320 -0.01119 0.00000 -0.07150 -0.07176 4.00144 R7 4.55358 0.00384 0.00000 0.00991 0.01020 4.56378 R8 4.36508 0.01605 0.00000 0.11147 0.11187 4.47695 R9 4.11318 0.01198 0.00000 0.05816 0.05777 4.17095 R10 2.02616 0.00021 0.00000 0.00030 0.00030 2.02647 R11 2.01383 -0.00498 0.00000 -0.00264 -0.00255 2.01129 R12 4.07016 0.00042 0.00000 -0.04975 -0.04997 4.02019 R13 4.30732 0.00859 0.00000 0.07136 0.07156 4.37887 R14 3.90712 0.02051 0.00000 0.12571 0.12537 4.03249 R15 4.60652 0.00282 0.00000 0.06098 0.06140 4.66792 R16 2.02599 -0.00019 0.00000 0.00045 0.00045 2.02644 R17 2.01993 -0.00239 0.00000 -0.00138 -0.00146 2.01847 R18 2.59991 -0.00546 0.00000 -0.00233 -0.00236 2.59755 R19 2.61675 -0.00784 0.00000 -0.00062 -0.00061 2.61613 R20 2.03289 0.00036 0.00000 -0.00014 -0.00014 2.03275 R21 2.02267 -0.00163 0.00000 0.00037 0.00023 2.02290 R22 2.02640 0.00005 0.00000 0.00066 0.00066 2.02706 A1 2.07093 0.00292 0.00000 0.00485 0.00477 2.07570 A2 2.07878 0.00289 0.00000 0.00599 0.00590 2.08468 A3 2.13067 -0.00620 0.00000 -0.01402 -0.01476 2.11591 A4 2.09654 -0.00486 0.00000 -0.00842 -0.00972 2.08682 A5 2.12400 0.00192 0.00000 -0.00138 -0.00229 2.12171 A6 2.05200 0.00197 0.00000 -0.00170 -0.00263 2.04937 A7 2.12589 -0.00080 0.00000 0.00026 -0.00037 2.12551 A8 2.10322 0.00073 0.00000 -0.00530 -0.00635 2.09687 A9 2.04645 -0.00097 0.00000 -0.00342 -0.00406 2.04238 A10 2.04604 -0.00121 0.00000 -0.00320 -0.00410 2.04194 A11 2.12055 -0.00095 0.00000 -0.00205 -0.00293 2.11762 A12 2.10797 0.00050 0.00000 -0.00431 -0.00515 2.10282 A13 2.14248 -0.00359 0.00000 -0.01000 -0.01029 2.13220 A14 2.07103 0.00167 0.00000 0.00345 0.00315 2.07418 A15 2.06626 0.00148 0.00000 0.00301 0.00270 2.06896 A16 2.10650 -0.00044 0.00000 -0.00662 -0.00773 2.09877 A17 2.11660 -0.00072 0.00000 -0.00413 -0.00529 2.11131 A18 2.04546 -0.00080 0.00000 -0.00360 -0.00481 2.04066 D1 -3.08398 0.00039 0.00000 0.03442 0.03435 -3.04963 D2 -0.10244 -0.00666 0.00000 -0.05160 -0.05149 -0.15393 D3 0.13869 0.00592 0.00000 0.08000 0.07988 0.21857 D4 3.12022 -0.00113 0.00000 -0.00603 -0.00596 3.11427 D5 0.06745 0.00331 0.00000 0.04070 0.04064 0.10809 D6 3.07298 -0.00600 0.00000 -0.03456 -0.03447 3.03851 D7 3.12761 -0.00224 0.00000 -0.00513 -0.00518 3.12244 D8 -0.15004 -0.01155 0.00000 -0.08039 -0.08029 -0.23033 D9 3.13052 0.00186 0.00000 -0.00145 -0.00143 3.12909 D10 0.07914 0.00757 0.00000 0.04485 0.04467 0.12381 D11 -0.15572 -0.01210 0.00000 -0.08138 -0.08104 -0.23677 D12 3.07608 -0.00639 0.00000 -0.03508 -0.03494 3.04114 D13 0.17283 0.01134 0.00000 0.08655 0.08608 0.25891 D14 3.12637 -0.00124 0.00000 -0.00514 -0.00511 3.12126 D15 -3.05874 0.00566 0.00000 0.04039 0.04014 -3.01860 D16 -0.10520 -0.00692 0.00000 -0.05130 -0.05105 -0.15626 Item Value Threshold Converged? Maximum Force 0.020508 0.000450 NO RMS Force 0.006091 0.000300 NO Maximum Displacement 0.123477 0.001800 NO RMS Displacement 0.036029 0.001200 NO Predicted change in Energy=-1.133981D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.003944 0.147660 0.033166 2 6 0 0.013109 0.022413 1.100535 3 6 0 1.233950 0.029078 1.757018 4 1 0 1.270347 -0.178049 2.801652 5 1 0 2.161081 0.015595 1.218287 6 6 0 -1.172916 0.007665 1.799159 7 1 0 -2.122278 0.019870 1.300641 8 1 0 -1.176715 -0.208964 2.841200 9 1 0 -2.008250 1.780019 3.329578 10 6 0 -1.132292 1.921437 2.727395 11 1 0 -1.276846 2.321962 1.747811 12 6 0 0.128248 1.844038 3.270054 13 6 0 1.270931 2.009253 2.506160 14 1 0 0.234682 1.524326 4.291598 15 1 0 1.207214 2.432819 1.525118 16 1 0 2.245021 1.963318 2.953003 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.074827 0.000000 3 C 2.125584 1.386170 0.000000 4 H 3.065031 2.124766 1.065591 0.000000 5 H 2.471697 2.151208 1.072374 1.827005 0.000000 6 C 2.122457 1.376572 2.407330 2.647455 3.384230 7 H 2.471874 2.144744 3.387127 3.715119 4.284153 8 H 3.063923 2.121116 2.653944 2.447578 3.718219 9 H 4.189053 3.484781 4.006319 3.855118 4.995404 10 C 3.417356 2.750438 3.181470 3.191556 4.093402 11 H 3.047602 2.714936 3.400220 3.721401 4.173615 12 C 3.656859 2.835205 2.608819 2.369098 3.418386 13 C 3.347616 2.739604 2.117469 2.207171 2.534887 14 H 4.481784 3.533797 3.107796 2.488096 3.928424 15 H 2.985762 2.723272 2.415050 2.906915 2.616673 16 H 4.108516 3.490011 2.488760 2.357614 2.609580 6 7 8 9 10 6 C 0.000000 7 H 1.072361 0.000000 8 H 1.064327 1.822025 0.000000 9 H 2.486203 2.688440 2.210433 0.000000 10 C 2.127392 2.575200 2.133901 1.072346 0.000000 11 H 2.317199 2.492858 2.758824 1.825004 1.068129 12 C 2.688648 3.503005 2.470154 2.138285 1.374566 13 C 3.237066 4.113975 3.320198 3.388745 2.414982 14 H 3.239421 4.094444 2.664581 2.453896 2.114958 15 H 3.409031 4.118037 3.793970 3.744521 2.679603 16 H 4.103441 5.057725 4.054576 4.273841 3.385099 11 12 13 14 15 11 H 0.000000 12 C 2.126012 0.000000 13 C 2.676574 1.384397 0.000000 14 H 3.064603 1.075683 2.120555 0.000000 15 H 2.496485 2.134394 1.070473 3.069949 0.000000 16 H 3.739607 2.143706 1.072673 2.454793 1.826562 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 1 0 1.950009 -0.433599 1.171857 2 6 0 1.400938 -0.276941 0.261235 3 6 0 0.741499 -1.350250 -0.317224 4 1 0 0.265049 -1.227184 -1.262388 5 1 0 0.878799 -2.352049 0.039893 6 6 0 1.244253 1.002108 -0.222947 7 1 0 1.736454 1.841142 0.228402 8 1 0 0.785225 1.162682 -1.169678 9 1 0 -0.863564 2.320044 -0.259722 10 6 0 -0.796526 1.377097 0.246522 11 1 0 -0.485154 1.396317 1.268079 12 6 0 -1.331208 0.233875 -0.298077 13 6 0 -1.241940 -0.994863 0.333422 14 1 0 -1.721950 0.269835 -1.299637 15 1 0 -0.964620 -1.051744 1.365784 16 1 0 -1.682344 -1.871598 -0.100177 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6143914 3.9521553 2.4463818 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 231.7269203768 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) = -231.595392011 A.U. after 12 cycles Convg = 0.8273D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000293740 0.001556015 0.000147304 2 6 -0.001124030 -0.020117106 -0.001208755 3 6 -0.001273320 0.023786114 0.005630629 4 1 0.004810812 -0.024621085 -0.003976426 5 1 0.000281214 -0.003620892 0.000027265 6 6 0.006265084 0.009771276 0.005629826 7 1 -0.000271058 -0.001188202 -0.000133273 8 1 -0.003772451 -0.026724801 -0.004094234 9 1 -0.000213438 0.004360474 0.000772778 10 6 0.006397660 -0.006716463 -0.008980080 11 1 -0.001843867 0.014457626 0.004224059 12 6 -0.004205835 0.038073305 0.008234051 13 6 -0.006258656 -0.021669364 -0.010409882 14 1 0.000075631 -0.001155846 -0.000106846 15 1 0.001343857 0.009855402 0.003618178 16 1 0.000082136 0.003953548 0.000625408 ------------------------------------------------------------------- Cartesian Forces: Max 0.038073305 RMS 0.010486809 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015597657 RMS 0.004825151 Search for a saddle point. Step number 4 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 2 3 4 Eigenvalues --- -0.09768 0.01449 0.01624 0.02141 0.02266 Eigenvalues --- 0.02393 0.02404 0.02519 0.03188 0.03938 Eigenvalues --- 0.04172 0.04949 0.05966 0.06487 0.10603 Eigenvalues --- 0.11694 0.12064 0.12324 0.12395 0.12539 Eigenvalues --- 0.12834 0.14069 0.15431 0.16063 0.16591 Eigenvalues --- 0.21586 0.23208 0.27595 0.38844 0.39146 Eigenvalues --- 0.39264 0.39883 0.40158 0.40253 0.40366 Eigenvalues --- 0.40439 0.40498 0.40922 0.47957 0.52306 Eigenvalues --- 0.56618 0.705221000.000001000.000001000.00000 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 0.00011 0.16069 -0.15526 -0.00944 -0.00160 R6 R7 R8 R9 R10 1 -0.55016 -0.02606 -0.08930 0.06044 0.00337 R11 R12 R13 R14 R15 1 0.00792 0.58926 -0.02429 -0.11682 0.11969 R16 R17 R18 R19 R20 1 0.00385 0.00228 -0.17176 0.16553 -0.00129 R21 R22 A1 A2 A3 1 0.00005 -0.00226 -0.03558 0.01579 0.02062 A4 A5 A6 A7 A8 1 0.01471 -0.04179 -0.02050 0.01373 -0.00359 A9 A10 A11 A12 A13 1 0.02021 -0.00521 0.01323 0.03401 -0.01220 A14 A15 A16 A17 A18 1 0.02694 -0.01745 -0.02973 -0.02017 -0.00234 D1 D2 D3 D4 D5 1 0.14711 -0.08308 0.13847 -0.09172 -0.05060 D6 D7 D8 D9 D10 1 0.12365 -0.04557 0.12868 -0.14338 -0.11866 D11 D12 D13 D14 D15 1 0.07940 0.10412 0.12434 -0.09596 0.10302 D16 1 -0.11728 RFO step: Lambda0=6.565251950D-05 Lambda=-2.46793621D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.403 Iteration 1 RMS(Cart)= 0.03352374 RMS(Int)= 0.00104754 Iteration 2 RMS(Cart)= 0.00089358 RMS(Int)= 0.00049183 Iteration 3 RMS(Cart)= 0.00000079 RMS(Int)= 0.00049183 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03113 0.00004 0.00000 -0.00030 -0.00030 2.03083 R2 2.61948 -0.00277 0.00000 -0.00032 -0.00047 2.61901 R3 2.60134 -0.00327 0.00000 0.00228 0.00213 2.60348 R4 2.01368 -0.00170 0.00000 0.00069 0.00080 2.01447 R5 2.02649 0.00027 0.00000 0.00084 0.00084 2.02733 R6 4.00144 -0.00914 0.00000 -0.05687 -0.05709 3.94434 R7 4.56378 0.00261 0.00000 0.00278 0.00302 4.56680 R8 4.47695 0.01388 0.00000 0.12403 0.12439 4.60134 R9 4.17095 0.00899 0.00000 0.05614 0.05580 4.22675 R10 2.02647 0.00029 0.00000 0.00062 0.00062 2.02709 R11 2.01129 -0.00255 0.00000 0.00061 0.00070 2.01198 R12 4.02019 0.00039 0.00000 -0.05444 -0.05464 3.96555 R13 4.37887 0.00693 0.00000 0.05974 0.05995 4.43882 R14 4.03249 0.01560 0.00000 0.11616 0.11583 4.14831 R15 4.66792 0.00423 0.00000 0.07533 0.07570 4.74362 R16 2.02644 0.00003 0.00000 0.00089 0.00089 2.02733 R17 2.01847 -0.00098 0.00000 0.00078 0.00069 2.01916 R18 2.59755 -0.00331 0.00000 0.00265 0.00262 2.60017 R19 2.61613 -0.00431 0.00000 -0.00065 -0.00065 2.61548 R20 2.03275 0.00025 0.00000 -0.00020 -0.00020 2.03255 R21 2.02290 -0.00076 0.00000 0.00132 0.00119 2.02410 R22 2.02706 0.00017 0.00000 0.00110 0.00110 2.02816 A1 2.07570 0.00207 0.00000 0.00320 0.00305 2.07874 A2 2.08468 0.00191 0.00000 0.00241 0.00226 2.08694 A3 2.11591 -0.00453 0.00000 -0.01088 -0.01160 2.10431 A4 2.08682 -0.00364 0.00000 -0.00734 -0.00849 2.07834 A5 2.12171 0.00119 0.00000 -0.00379 -0.00459 2.11711 A6 2.04937 0.00099 0.00000 -0.00559 -0.00644 2.04294 A7 2.12551 -0.00065 0.00000 -0.00289 -0.00371 2.12181 A8 2.09687 -0.00006 0.00000 -0.00657 -0.00775 2.08912 A9 2.04238 -0.00073 0.00000 -0.00497 -0.00582 2.03656 A10 2.04194 -0.00128 0.00000 -0.00538 -0.00646 2.03549 A11 2.11762 -0.00096 0.00000 -0.00506 -0.00609 2.11153 A12 2.10282 0.00016 0.00000 -0.00563 -0.00660 2.09622 A13 2.13220 -0.00259 0.00000 -0.00853 -0.00882 2.12338 A14 2.07418 0.00105 0.00000 0.00105 0.00072 2.07490 A15 2.06896 0.00096 0.00000 0.00199 0.00166 2.07062 A16 2.09877 -0.00051 0.00000 -0.00618 -0.00705 2.09172 A17 2.11131 -0.00082 0.00000 -0.00572 -0.00665 2.10466 A18 2.04066 -0.00112 0.00000 -0.00732 -0.00832 2.03234 D1 -3.04963 0.00121 0.00000 0.03332 0.03320 -3.01643 D2 -0.15393 -0.00565 0.00000 -0.04744 -0.04732 -0.20125 D3 0.21857 0.00607 0.00000 0.08127 0.08113 0.29970 D4 3.11427 -0.00080 0.00000 0.00051 0.00061 3.11488 D5 0.10809 0.00340 0.00000 0.04559 0.04546 0.15355 D6 3.03851 -0.00482 0.00000 -0.03675 -0.03664 3.00187 D7 3.12244 -0.00147 0.00000 -0.00256 -0.00264 3.11980 D8 -0.23033 -0.00969 0.00000 -0.08489 -0.08474 -0.31507 D9 3.12909 0.00128 0.00000 0.00120 0.00117 3.13026 D10 0.12381 0.00615 0.00000 0.04848 0.04824 0.17204 D11 -0.23677 -0.00995 0.00000 -0.08494 -0.08454 -0.32130 D12 3.04114 -0.00508 0.00000 -0.03767 -0.03747 3.00367 D13 0.25891 0.00955 0.00000 0.08300 0.08258 0.34150 D14 3.12126 -0.00092 0.00000 0.00095 0.00100 3.12226 D15 -3.01860 0.00470 0.00000 0.03580 0.03556 -2.98304 D16 -0.15626 -0.00577 0.00000 -0.04626 -0.04602 -0.20228 Item Value Threshold Converged? Maximum Force 0.015598 0.000450 NO RMS Force 0.004825 0.000300 NO Maximum Displacement 0.116760 0.001800 NO RMS Displacement 0.033653 0.001200 NO Predicted change in Energy=-9.028838D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.018353 0.179021 0.044255 2 6 0 0.012347 0.021676 1.106901 3 6 0 1.236723 0.040303 1.756007 4 1 0 1.280987 -0.229038 2.786483 5 1 0 2.158628 0.024633 1.207574 6 6 0 -1.162240 0.010548 1.826818 7 1 0 -2.118675 0.016022 1.341162 8 1 0 -1.148939 -0.270751 2.853595 9 1 0 -2.016674 1.804274 3.298494 10 6 0 -1.134356 1.918949 2.699075 11 1 0 -1.265441 2.355310 1.732596 12 6 0 0.118737 1.856632 3.263977 13 6 0 1.266521 1.989453 2.502040 14 1 0 0.212639 1.532991 4.285399 15 1 0 1.214354 2.446705 1.534846 16 1 0 2.235084 1.955711 2.963152 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.074670 0.000000 3 C 2.127099 1.385923 0.000000 4 H 3.061798 2.119741 1.066013 0.000000 5 H 2.473134 2.148643 1.072816 1.824158 0.000000 6 C 2.124709 1.377700 2.400191 2.635852 3.378139 7 H 2.473840 2.143866 3.381032 3.702257 4.279397 8 H 3.061521 2.117791 2.644397 2.431211 3.706297 9 H 4.150277 3.478169 4.009420 3.907823 4.997220 10 C 3.364651 2.729394 3.168707 3.233477 4.081269 11 H 3.023567 2.733145 3.408904 3.778072 4.175159 12 C 3.633150 2.833965 2.612071 2.434922 3.427268 13 C 3.311989 2.718733 2.087256 2.236697 2.516349 14 H 4.458014 3.525200 3.110416 2.548109 3.941449 15 H 2.980573 2.740205 2.416647 2.954765 2.620152 16 H 4.093234 3.482344 2.474412 2.390531 2.610931 6 7 8 9 10 6 C 0.000000 7 H 1.072688 0.000000 8 H 1.064696 1.819362 0.000000 9 H 2.472517 2.653186 2.292733 0.000000 10 C 2.098477 2.536521 2.195193 1.072817 0.000000 11 H 2.348923 2.520614 2.857693 1.822094 1.068492 12 C 2.667275 3.477222 2.510214 2.136332 1.375951 13 C 3.204819 4.086761 3.326644 3.383489 2.409981 14 H 3.201991 4.050277 2.675339 2.453041 2.116550 15 H 3.415890 4.129747 3.835208 3.736671 2.674022 16 H 4.076361 5.034725 4.052252 4.267649 3.379973 11 12 13 14 15 11 H 0.000000 12 C 2.123618 0.000000 13 C 2.671466 1.384051 0.000000 14 H 3.062309 1.075577 2.121178 0.000000 15 H 2.489345 2.130365 1.071105 3.066570 0.000000 16 H 3.731973 2.139915 1.073255 2.453021 1.822916 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 1 0 1.927714 -0.319830 1.202770 2 6 0 1.406561 -0.208570 0.269530 3 6 0 0.798758 -1.316577 -0.299397 4 1 0 0.382239 -1.234095 -1.277197 5 1 0 0.988050 -2.306441 0.068396 6 6 0 1.176961 1.052751 -0.234859 7 1 0 1.623232 1.923346 0.205103 8 1 0 0.777143 1.164032 -1.215339 9 1 0 -0.968445 2.281805 -0.235477 10 6 0 -0.843809 1.335843 0.254991 11 1 0 -0.581931 1.364194 1.290507 12 6 0 -1.342468 0.179440 -0.299367 13 6 0 -1.178270 -1.050072 0.314583 14 1 0 -1.719327 0.206541 -1.306397 15 1 0 -0.945369 -1.097526 1.358983 16 1 0 -1.589698 -1.938918 -0.124231 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6203659 3.9968892 2.4693700 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 232.1795229890 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) = -231.604295158 A.U. after 13 cycles Convg = 0.1395D-08 -V/T = 2.0012 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000298275 0.001214884 0.000129831 2 6 -0.000608985 -0.016432255 -0.001786229 3 6 -0.001009257 0.019233881 0.004567208 4 1 0.004772951 -0.020131161 -0.003168677 5 1 0.000347277 -0.002619137 0.000143721 6 6 0.003915475 0.009296954 0.004281688 7 1 -0.000298725 -0.001511992 -0.000205930 8 1 -0.003653865 -0.021192391 -0.002757811 9 1 -0.000315628 0.003382630 0.000493093 10 6 0.004670861 -0.006578069 -0.006652209 11 1 -0.001810723 0.010973696 0.002812519 12 6 -0.002987518 0.031655242 0.007190813 13 6 -0.004382770 -0.016622919 -0.007999225 14 1 0.000034069 -0.000931635 -0.000091255 15 1 0.001451364 0.007274552 0.002757177 16 1 0.000173749 0.002987721 0.000285287 ------------------------------------------------------------------- Cartesian Forces: Max 0.031655242 RMS 0.008480543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.011386470 RMS 0.003669916 Search for a saddle point. Step number 5 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 3 4 5 Eigenvalues --- -0.09713 0.01555 0.01622 0.02107 0.02284 Eigenvalues --- 0.02390 0.02418 0.02518 0.03187 0.04038 Eigenvalues --- 0.04178 0.04941 0.06009 0.06457 0.10633 Eigenvalues --- 0.11619 0.12024 0.12328 0.12397 0.12518 Eigenvalues --- 0.12756 0.14041 0.15403 0.16018 0.16556 Eigenvalues --- 0.21583 0.23194 0.27538 0.38616 0.39116 Eigenvalues --- 0.39264 0.39823 0.40142 0.40253 0.40363 Eigenvalues --- 0.40438 0.40496 0.40897 0.47947 0.52371 Eigenvalues --- 0.56607 0.704351000.000001000.000001000.00000 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 0.00006 0.15968 -0.15621 -0.00893 -0.00162 R6 R7 R8 R9 R10 1 -0.55650 -0.02463 -0.08152 0.06066 0.00327 R11 R12 R13 R14 R15 1 0.00795 0.58360 -0.01935 -0.10923 0.12448 R16 R17 R18 R19 R20 1 0.00378 0.00205 -0.17173 0.16550 -0.00135 R21 R22 A1 A2 A3 1 -0.00067 -0.00225 -0.03453 0.01713 0.01813 A4 A5 A6 A7 A8 1 0.00761 -0.04727 -0.02574 0.01815 -0.00130 A9 A10 A11 A12 A13 1 0.02437 0.00050 0.01831 0.03855 -0.01308 A14 A15 A16 A17 A18 1 0.02675 -0.01773 -0.03559 -0.02588 -0.00789 D1 D2 D3 D4 D5 1 0.15010 -0.08564 0.14368 -0.09206 -0.04725 D6 D7 D8 D9 D10 1 0.12203 -0.04593 0.12335 -0.14313 -0.11557 D11 D12 D13 D14 D15 1 0.07364 0.10120 0.12684 -0.09628 0.10386 D16 1 -0.11925 RFO step: Lambda0=7.511959075D-05 Lambda=-1.75196303D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.440 Iteration 1 RMS(Cart)= 0.02992935 RMS(Int)= 0.00092595 Iteration 2 RMS(Cart)= 0.00077584 RMS(Int)= 0.00046791 Iteration 3 RMS(Cart)= 0.00000053 RMS(Int)= 0.00046791 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03083 0.00006 0.00000 -0.00002 -0.00002 2.03081 R2 2.61901 -0.00100 0.00000 -0.00026 -0.00039 2.61862 R3 2.60348 -0.00144 0.00000 0.00530 0.00516 2.60864 R4 2.01447 -0.00077 0.00000 0.00196 0.00205 2.01653 R5 2.02733 0.00026 0.00000 0.00117 0.00117 2.02850 R6 3.94434 -0.00665 0.00000 -0.04455 -0.04474 3.89960 R7 4.56680 0.00158 0.00000 -0.00320 -0.00300 4.56380 R8 4.60134 0.01139 0.00000 0.13579 0.13611 4.73744 R9 4.22675 0.00658 0.00000 0.06024 0.05994 4.28669 R10 2.02709 0.00035 0.00000 0.00109 0.00109 2.02818 R11 2.01198 -0.00106 0.00000 0.00274 0.00283 2.01481 R12 3.96555 0.00017 0.00000 -0.05336 -0.05355 3.91199 R13 4.43882 0.00505 0.00000 0.04365 0.04387 4.48269 R14 4.14831 0.01103 0.00000 0.10258 0.10226 4.25057 R15 4.74362 0.00508 0.00000 0.09556 0.09589 4.83951 R16 2.02733 0.00017 0.00000 0.00131 0.00131 2.02864 R17 2.01916 -0.00011 0.00000 0.00233 0.00222 2.02138 R18 2.60017 -0.00183 0.00000 0.00591 0.00589 2.60606 R19 2.61548 -0.00207 0.00000 -0.00015 -0.00016 2.61531 R20 2.03255 0.00020 0.00000 -0.00017 -0.00017 2.03237 R21 2.02410 -0.00026 0.00000 0.00178 0.00167 2.02577 R22 2.02816 0.00019 0.00000 0.00130 0.00130 2.02945 A1 2.07874 0.00134 0.00000 0.00092 0.00072 2.07946 A2 2.08694 0.00106 0.00000 -0.00159 -0.00178 2.08516 A3 2.10431 -0.00303 0.00000 -0.00679 -0.00748 2.09683 A4 2.07834 -0.00245 0.00000 -0.00452 -0.00547 2.07287 A5 2.11711 0.00063 0.00000 -0.00593 -0.00659 2.11053 A6 2.04294 0.00016 0.00000 -0.00997 -0.01067 2.03226 A7 2.12181 -0.00061 0.00000 -0.00729 -0.00819 2.11361 A8 2.08912 -0.00049 0.00000 -0.00615 -0.00738 2.08174 A9 2.03656 -0.00058 0.00000 -0.00754 -0.00851 2.02805 A10 2.03549 -0.00131 0.00000 -0.00853 -0.00968 2.02581 A11 2.11153 -0.00090 0.00000 -0.00802 -0.00908 2.10245 A12 2.09622 -0.00001 0.00000 -0.00624 -0.00723 2.08899 A13 2.12338 -0.00180 0.00000 -0.00712 -0.00741 2.11597 A14 2.07490 0.00059 0.00000 -0.00111 -0.00145 2.07344 A15 2.07062 0.00058 0.00000 0.00075 0.00041 2.07103 A16 2.09172 -0.00047 0.00000 -0.00545 -0.00608 2.08564 A17 2.10466 -0.00073 0.00000 -0.00614 -0.00683 2.09783 A18 2.03234 -0.00123 0.00000 -0.01001 -0.01076 2.02158 D1 -3.01643 0.00157 0.00000 0.03354 0.03340 -2.98303 D2 -0.20125 -0.00429 0.00000 -0.04046 -0.04034 -0.24159 D3 0.29970 0.00556 0.00000 0.08264 0.08248 0.38218 D4 3.11488 -0.00030 0.00000 0.00863 0.00874 3.12362 D5 0.15355 0.00323 0.00000 0.04938 0.04919 0.20275 D6 3.00187 -0.00359 0.00000 -0.03601 -0.03588 2.96599 D7 3.11980 -0.00075 0.00000 0.00031 0.00020 3.12000 D8 -0.31507 -0.00758 0.00000 -0.08508 -0.08488 -0.39995 D9 3.13026 0.00085 0.00000 0.00200 0.00192 3.13218 D10 0.17204 0.00477 0.00000 0.04943 0.04913 0.22118 D11 -0.32130 -0.00775 0.00000 -0.08555 -0.08509 -0.40639 D12 3.00367 -0.00382 0.00000 -0.03812 -0.03788 2.96579 D13 0.34150 0.00753 0.00000 0.07885 0.07849 0.41999 D14 3.12226 -0.00047 0.00000 0.00784 0.00789 3.13015 D15 -2.98304 0.00361 0.00000 0.03134 0.03115 -2.95189 D16 -0.20228 -0.00439 0.00000 -0.03966 -0.03945 -0.24172 Item Value Threshold Converged? Maximum Force 0.011386 0.000450 NO RMS Force 0.003670 0.000300 NO Maximum Displacement 0.108247 0.001800 NO RMS Displacement 0.030059 0.001200 NO Predicted change in Energy=-6.770874D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.032141 0.205438 0.056241 2 6 0 0.011142 0.018218 1.113582 3 6 0 1.239208 0.049402 1.754745 4 1 0 1.297838 -0.279177 2.768303 5 1 0 2.154616 0.036136 1.194283 6 6 0 -1.155845 0.014462 1.850955 7 1 0 -2.115402 0.010335 1.370194 8 1 0 -1.133640 -0.328033 2.860398 9 1 0 -2.022214 1.826733 3.274704 10 6 0 -1.136340 1.913585 2.674616 11 1 0 -1.259002 2.380747 1.720204 12 6 0 0.111529 1.873812 3.260332 13 6 0 1.264267 1.973180 2.500940 14 1 0 0.193778 1.551571 4.283106 15 1 0 1.226172 2.455232 1.544206 16 1 0 2.227377 1.950800 2.975565 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.074660 0.000000 3 C 2.127343 1.385715 0.000000 4 H 3.059243 2.117104 1.067099 0.000000 5 H 2.470973 2.145067 1.073436 1.819623 0.000000 6 C 2.126072 1.380432 2.397239 2.635964 3.375031 7 H 2.470731 2.141985 3.376804 3.699828 4.273717 8 H 3.059605 2.117022 2.644868 2.433711 3.704211 9 H 4.116733 3.475013 4.013235 3.964094 4.998029 10 C 3.315556 2.710344 3.156671 3.277530 4.067750 11 H 3.000988 2.750055 3.417223 3.835510 4.174515 12 C 3.615288 2.839338 2.620481 2.506946 3.437996 13 C 3.283617 2.704988 2.063578 2.268418 2.500442 14 H 4.441791 3.525679 3.121225 2.620156 3.960083 15 H 2.976401 2.756950 2.415060 2.996755 2.614666 16 H 4.083401 3.480452 2.466210 2.424829 2.616141 6 7 8 9 10 6 C 0.000000 7 H 1.073265 0.000000 8 H 1.066194 1.816330 0.000000 9 H 2.462110 2.633467 2.367326 0.000000 10 C 2.070137 2.506480 2.249305 1.073508 0.000000 11 H 2.372139 2.544559 2.941640 1.818212 1.069668 12 C 2.655139 3.464734 2.560958 2.134310 1.379066 13 C 3.180566 4.068600 3.342865 3.379514 2.407620 14 H 3.177978 4.024025 2.705374 2.450144 2.118374 15 H 3.424246 4.144142 3.879128 3.733851 2.674448 16 H 4.057135 5.020194 4.062360 4.261912 3.377358 11 12 13 14 15 11 H 0.000000 12 C 2.123048 0.000000 13 C 2.672555 1.383964 0.000000 14 H 3.060486 1.075486 2.121278 0.000000 15 H 2.492512 2.127338 1.071991 3.063334 0.000000 16 H 3.730365 2.136313 1.073941 2.450423 1.818145 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 1 0 1.901849 -0.229255 1.227133 2 6 0 1.410243 -0.154172 0.274463 3 6 0 0.843538 -1.288807 -0.283799 4 1 0 0.487881 -1.243823 -1.288879 5 1 0 1.072538 -2.265203 0.098920 6 6 0 1.120915 1.092000 -0.244127 7 1 0 1.535604 1.982410 0.188424 8 1 0 0.783393 1.171605 -1.252350 9 1 0 -1.053126 2.247308 -0.215870 10 6 0 -0.875664 1.301990 0.260892 11 1 0 -0.656724 1.337016 1.307327 12 6 0 -1.355613 0.136135 -0.297906 13 6 0 -1.126784 -1.092223 0.297183 14 1 0 -1.724835 0.159298 -1.307762 15 1 0 -0.929071 -1.140210 1.349691 16 1 0 -1.517311 -1.988689 -0.146874 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6218475 4.0264615 2.4830678 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 232.3960277450 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) = -231.610980817 A.U. after 12 cycles Convg = 0.8297D-08 -V/T = 2.0013 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000220223 0.000844179 0.000067186 2 6 -0.000011301 -0.012110783 -0.001792512 3 6 -0.000781579 0.013627867 0.003241890 4 1 0.004260779 -0.015311921 -0.002428612 5 1 0.000340195 -0.001667777 0.000152210 6 6 0.002169080 0.008235827 0.003260754 7 1 -0.000317515 -0.001426519 -0.000156923 8 1 -0.003284330 -0.015681389 -0.001863199 9 1 -0.000378304 0.002414025 0.000206360 10 6 0.003192405 -0.005844402 -0.004517313 11 1 -0.001603495 0.007527525 0.001755474 12 6 -0.001854044 0.024390785 0.005514919 13 6 -0.003058655 -0.011114366 -0.005422892 14 1 0.000035141 -0.000658397 -0.000016524 15 1 0.001315761 0.004841535 0.001955645 16 1 0.000196084 0.001933810 0.000043536 ------------------------------------------------------------------- Cartesian Forces: Max 0.024390785 RMS 0.006310966 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.008965565 RMS 0.002630092 Search for a saddle point. Step number 6 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 4 5 6 Eigenvalues --- -0.09684 0.01586 0.01624 0.02078 0.02284 Eigenvalues --- 0.02383 0.02436 0.02548 0.03175 0.04077 Eigenvalues --- 0.04236 0.04925 0.06011 0.06418 0.10617 Eigenvalues --- 0.11512 0.11974 0.12326 0.12395 0.12493 Eigenvalues --- 0.12676 0.14005 0.15347 0.15960 0.16510 Eigenvalues --- 0.21580 0.23166 0.27463 0.38356 0.39102 Eigenvalues --- 0.39264 0.39772 0.40125 0.40253 0.40360 Eigenvalues --- 0.40437 0.40494 0.40863 0.47937 0.52442 Eigenvalues --- 0.56581 0.703151000.000001000.000001000.00000 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 0.00005 0.15889 -0.15699 -0.00829 -0.00162 R6 R7 R8 R9 R10 1 -0.55816 -0.02247 -0.07987 0.05792 0.00323 R11 R12 R13 R14 R15 1 0.00802 0.58219 -0.01921 -0.10765 0.12651 R16 R17 R18 R19 R20 1 0.00374 0.00223 -0.17172 0.16546 -0.00137 R21 R22 A1 A2 A3 1 -0.00164 -0.00223 -0.03354 0.01795 0.01647 A4 A5 A6 A7 A8 1 0.00136 -0.05189 -0.03064 0.02258 0.00178 A9 A10 A11 A12 A13 1 0.02914 0.00647 0.02354 0.04361 -0.01348 A14 A15 A16 A17 A18 1 0.02646 -0.01812 -0.03988 -0.03037 -0.01271 D1 D2 D3 D4 D5 1 0.15150 -0.08492 0.14476 -0.09165 -0.04574 D6 D7 D8 D9 D10 1 0.12301 -0.04557 0.12319 -0.14221 -0.11427 D11 D12 D13 D14 D15 1 0.07125 0.09919 0.12422 -0.09613 0.10205 D16 1 -0.11830 RFO step: Lambda0=2.835761680D-05 Lambda=-1.11570087D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.499 Iteration 1 RMS(Cart)= 0.02660339 RMS(Int)= 0.00082679 Iteration 2 RMS(Cart)= 0.00071931 RMS(Int)= 0.00040626 Iteration 3 RMS(Cart)= 0.00000048 RMS(Int)= 0.00040626 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03081 0.00009 0.00000 0.00033 0.00033 2.03115 R2 2.61862 -0.00011 0.00000 0.00076 0.00065 2.61927 R3 2.60864 -0.00003 0.00000 0.00638 0.00627 2.61491 R4 2.01653 -0.00023 0.00000 0.00268 0.00275 2.01928 R5 2.02850 0.00023 0.00000 0.00143 0.00143 2.02993 R6 3.89960 -0.00435 0.00000 -0.03772 -0.03789 3.86171 R7 4.56380 0.00090 0.00000 -0.00943 -0.00926 4.55454 R8 4.73744 0.00897 0.00000 0.14774 0.14803 4.88547 R9 4.28669 0.00464 0.00000 0.06671 0.06645 4.35314 R10 2.02818 0.00036 0.00000 0.00153 0.00153 2.02971 R11 2.01481 -0.00022 0.00000 0.00436 0.00444 2.01926 R12 3.91199 -0.00009 0.00000 -0.04695 -0.04712 3.86487 R13 4.48269 0.00314 0.00000 0.02292 0.02313 4.50582 R14 4.25057 0.00715 0.00000 0.08908 0.08877 4.33934 R15 4.83951 0.00485 0.00000 0.11512 0.11542 4.95493 R16 2.02864 0.00023 0.00000 0.00164 0.00164 2.03028 R17 2.02138 0.00037 0.00000 0.00336 0.00325 2.02463 R18 2.60606 -0.00066 0.00000 0.00708 0.00705 2.61310 R19 2.61531 -0.00093 0.00000 0.00134 0.00132 2.61663 R20 2.03237 0.00018 0.00000 -0.00004 -0.00004 2.03234 R21 2.02577 -0.00009 0.00000 0.00168 0.00159 2.02736 R22 2.02945 0.00015 0.00000 0.00135 0.00135 2.03081 A1 2.07946 0.00069 0.00000 -0.00224 -0.00245 2.07701 A2 2.08516 0.00047 0.00000 -0.00458 -0.00478 2.08038 A3 2.09683 -0.00176 0.00000 -0.00255 -0.00317 2.09366 A4 2.07287 -0.00151 0.00000 -0.00104 -0.00182 2.07105 A5 2.11053 0.00029 0.00000 -0.00844 -0.00896 2.10156 A6 2.03226 -0.00023 0.00000 -0.01337 -0.01396 2.01831 A7 2.11361 -0.00055 0.00000 -0.01050 -0.01136 2.10226 A8 2.08174 -0.00055 0.00000 -0.00532 -0.00646 2.07528 A9 2.02805 -0.00059 0.00000 -0.01061 -0.01156 2.01649 A10 2.02581 -0.00125 0.00000 -0.01180 -0.01278 2.01303 A11 2.10245 -0.00067 0.00000 -0.00918 -0.01006 2.09239 A12 2.08899 -0.00010 0.00000 -0.00588 -0.00667 2.08232 A13 2.11597 -0.00116 0.00000 -0.00575 -0.00601 2.10996 A14 2.07344 0.00030 0.00000 -0.00252 -0.00285 2.07059 A15 2.07103 0.00027 0.00000 -0.00099 -0.00133 2.06970 A16 2.08564 -0.00029 0.00000 -0.00391 -0.00433 2.08131 A17 2.09783 -0.00054 0.00000 -0.00638 -0.00688 2.09095 A18 2.02158 -0.00111 0.00000 -0.01188 -0.01244 2.00914 D1 -2.98303 0.00128 0.00000 0.03407 0.03393 -2.94910 D2 -0.24159 -0.00291 0.00000 -0.03361 -0.03349 -0.27508 D3 0.38218 0.00425 0.00000 0.08217 0.08201 0.46418 D4 3.12362 0.00007 0.00000 0.01449 0.01459 3.13820 D5 0.20275 0.00263 0.00000 0.04806 0.04784 0.25059 D6 2.96599 -0.00264 0.00000 -0.03450 -0.03435 2.93164 D7 3.12000 -0.00033 0.00000 0.00010 -0.00003 3.11996 D8 -0.39995 -0.00560 0.00000 -0.08245 -0.08222 -0.48217 D9 3.13218 0.00047 0.00000 -0.00234 -0.00242 3.12975 D10 0.22118 0.00338 0.00000 0.04401 0.04372 0.26490 D11 -0.40639 -0.00563 0.00000 -0.08229 -0.08185 -0.48825 D12 2.96579 -0.00272 0.00000 -0.03595 -0.03571 2.93009 D13 0.41999 0.00533 0.00000 0.07426 0.07394 0.49393 D14 3.13015 -0.00004 0.00000 0.01331 0.01335 -3.13969 D15 -2.95189 0.00242 0.00000 0.02778 0.02762 -2.92427 D16 -0.24172 -0.00295 0.00000 -0.03316 -0.03297 -0.27470 Item Value Threshold Converged? Maximum Force 0.008966 0.000450 NO RMS Force 0.002630 0.000300 NO Maximum Displacement 0.099657 0.001800 NO RMS Displacement 0.026743 0.001200 NO Predicted change in Energy=-4.672407D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.040090 0.230088 0.069605 2 6 0 0.011275 0.013796 1.121200 3 6 0 1.242441 0.055441 1.756543 4 1 0 1.319727 -0.329979 2.750167 5 1 0 2.150760 0.048033 1.183137 6 6 0 -1.152860 0.019703 1.869209 7 1 0 -2.111322 0.007658 1.384606 8 1 0 -1.132404 -0.380769 2.859659 9 1 0 -2.025429 1.845551 3.262237 10 6 0 -1.139180 1.906630 2.657988 11 1 0 -1.261392 2.396481 1.713011 12 6 0 0.106324 1.895517 3.258586 13 6 0 1.262386 1.959165 2.499139 14 1 0 0.181135 1.580921 4.284285 15 1 0 1.238639 2.456639 1.548917 16 1 0 2.221334 1.947565 2.984086 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.074836 0.000000 3 C 2.126298 1.386060 0.000000 4 H 3.057480 2.117489 1.068555 0.000000 5 H 2.464329 2.140654 1.074194 1.813586 0.000000 6 C 2.126286 1.383750 2.398215 2.648027 3.374226 7 H 2.463475 2.138888 3.374663 3.708214 4.267032 8 H 3.057891 2.118000 2.654625 2.455100 3.711303 9 H 4.091967 3.476713 4.018779 4.023085 4.999428 10 C 3.273915 2.695939 3.148272 3.325228 4.056263 11 H 2.980876 2.765341 3.428052 3.895055 4.175973 12 C 3.600651 2.849268 2.633016 2.585280 3.449696 13 C 3.254041 2.692295 2.043528 2.303581 2.484651 14 H 4.431390 3.534097 3.137346 2.702120 3.980740 15 H 2.963282 2.767101 2.410161 3.035592 2.601373 16 H 4.069148 3.477667 2.458704 2.460655 2.618515 6 7 8 9 10 6 C 0.000000 7 H 1.074074 0.000000 8 H 1.068545 1.812439 0.000000 9 H 2.456751 2.628826 2.432296 0.000000 10 C 2.045202 2.484483 2.296282 1.074377 0.000000 11 H 2.384376 2.556699 3.007417 1.813112 1.071387 12 C 2.652280 3.463202 2.622035 2.132341 1.382795 13 C 3.160971 4.053698 3.367534 3.377122 2.407387 14 H 3.170100 4.017294 2.757385 2.446126 2.119943 15 H 3.429360 4.152920 3.923108 3.736714 2.680777 16 H 4.042869 5.009340 4.084628 4.257085 3.376547 11 12 13 14 15 11 H 0.000000 12 C 2.123773 0.000000 13 C 2.679309 1.384662 0.000000 14 H 3.058998 1.075465 2.121066 0.000000 15 H 2.506132 2.126020 1.072831 3.060627 0.000000 16 H 3.734506 2.133384 1.074658 2.446908 1.812335 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 1 0 1.875044 -0.133159 1.246457 2 6 0 1.413673 -0.090881 0.276600 3 6 0 0.897146 -1.253683 -0.273177 4 1 0 0.603050 -1.248275 -1.300450 5 1 0 1.170186 -2.212383 0.127117 6 6 0 1.058745 1.138960 -0.249023 7 1 0 1.438636 2.045826 0.183311 8 1 0 0.783299 1.200110 -1.279644 9 1 0 -1.156640 2.200014 -0.205916 10 6 0 -0.917856 1.262569 0.261486 11 1 0 -0.732318 1.309930 1.315622 12 6 0 -1.372755 0.080454 -0.293303 13 6 0 -1.065721 -1.140168 0.283847 14 1 0 -1.742269 0.093710 -1.303209 15 1 0 -0.891361 -1.191020 1.341193 16 1 0 -1.427020 -2.048259 -0.163057 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6180554 4.0446901 2.4887957 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 232.4225081048 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) = -231.615603368 A.U. after 12 cycles Convg = 0.9746D-08 -V/T = 2.0014 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000128809 0.000471473 -0.000007630 2 6 0.000239804 -0.007663464 -0.001409496 3 6 -0.000485652 0.008318073 0.001676226 4 1 0.003225727 -0.010387448 -0.001480489 5 1 0.000278310 -0.000867866 0.000084151 6 6 0.000963642 0.005946841 0.002453147 7 1 -0.000296778 -0.000980766 -0.000031036 8 1 -0.002650278 -0.010313787 -0.001298560 9 1 -0.000343814 0.001377176 -0.000034241 10 6 0.001937077 -0.004176980 -0.002884452 11 1 -0.001177503 0.004463504 0.001087657 12 6 -0.000969433 0.016520666 0.003574747 13 6 -0.001711269 -0.006211800 -0.002960146 14 1 0.000040905 -0.000359502 0.000075629 15 1 0.000921090 0.002766390 0.001163356 16 1 0.000156982 0.001097491 -0.000008862 ------------------------------------------------------------------- Cartesian Forces: Max 0.016520666 RMS 0.004121098 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.006125140 RMS 0.001676810 Search for a saddle point. Step number 7 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 5 6 7 Eigenvalues --- -0.09654 0.01605 0.01628 0.02058 0.02279 Eigenvalues --- 0.02378 0.02437 0.02575 0.03151 0.04080 Eigenvalues --- 0.04279 0.04905 0.05974 0.06375 0.10551 Eigenvalues --- 0.11396 0.11913 0.12310 0.12389 0.12461 Eigenvalues --- 0.12603 0.13960 0.15277 0.15891 0.16462 Eigenvalues --- 0.21575 0.23129 0.27379 0.38116 0.39095 Eigenvalues --- 0.39264 0.39735 0.40109 0.40253 0.40358 Eigenvalues --- 0.40436 0.40485 0.40831 0.47928 0.52475 Eigenvalues --- 0.56543 0.701441000.000001000.000001000.00000 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 0.00005 0.15835 -0.15751 -0.00764 -0.00166 R6 R7 R8 R9 R10 1 -0.55659 -0.01904 -0.08587 0.05146 0.00319 R11 R12 R13 R14 R15 1 0.00772 0.58392 -0.02186 -0.10968 0.12262 R16 R17 R18 R19 R20 1 0.00368 0.00273 -0.17176 0.16525 -0.00134 R21 R22 A1 A2 A3 1 -0.00291 -0.00225 -0.03264 0.01857 0.01572 A4 A5 A6 A7 A8 1 -0.00413 -0.05557 -0.03465 0.02738 0.00584 A9 A10 A11 A12 A13 1 0.03434 0.01246 0.02892 0.04836 -0.01352 A14 A15 A16 A17 A18 1 0.02639 -0.01854 -0.04276 -0.03363 -0.01633 D1 D2 D3 D4 D5 1 0.15138 -0.08203 0.14173 -0.09167 -0.04672 D6 D7 D8 D9 D10 1 0.12636 -0.04500 0.12808 -0.14121 -0.11513 D11 D12 D13 D14 D15 1 0.07207 0.09814 0.11730 -0.09639 0.09819 D16 1 -0.11549 RFO step: Lambda0=3.801228714D-07 Lambda=-5.77934045D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.623 Iteration 1 RMS(Cart)= 0.02736734 RMS(Int)= 0.00077318 Iteration 2 RMS(Cart)= 0.00074861 RMS(Int)= 0.00029833 Iteration 3 RMS(Cart)= 0.00000050 RMS(Int)= 0.00029833 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03115 0.00011 0.00000 0.00070 0.00070 2.03185 R2 2.61927 0.00038 0.00000 0.00256 0.00247 2.62175 R3 2.61491 0.00065 0.00000 0.00602 0.00593 2.62084 R4 2.01928 0.00032 0.00000 0.00428 0.00435 2.02363 R5 2.02993 0.00020 0.00000 0.00156 0.00156 2.03149 R6 3.86171 -0.00184 0.00000 -0.03276 -0.03289 3.82882 R7 4.55454 0.00020 0.00000 -0.01829 -0.01814 4.53641 R8 4.88547 0.00613 0.00000 0.15940 0.15963 5.04510 R9 4.35314 0.00280 0.00000 0.07201 0.07179 4.42492 R10 2.02971 0.00029 0.00000 0.00200 0.00200 2.03171 R11 2.01926 -0.00007 0.00000 0.00430 0.00436 2.02361 R12 3.86487 -0.00082 0.00000 -0.03526 -0.03539 3.82948 R13 4.50582 0.00187 0.00000 0.00894 0.00908 4.51490 R14 4.33934 0.00432 0.00000 0.08105 0.08083 4.42017 R15 4.95493 0.00406 0.00000 0.13257 0.13280 5.08773 R16 2.03028 0.00019 0.00000 0.00175 0.00175 2.03202 R17 2.02463 0.00025 0.00000 0.00305 0.00297 2.02760 R18 2.61310 -0.00006 0.00000 0.00678 0.00675 2.61986 R19 2.61663 -0.00017 0.00000 0.00364 0.00361 2.62024 R20 2.03234 0.00018 0.00000 0.00020 0.00020 2.03253 R21 2.02736 0.00012 0.00000 0.00180 0.00172 2.02907 R22 2.03081 0.00012 0.00000 0.00131 0.00131 2.03212 A1 2.07701 0.00026 0.00000 -0.00479 -0.00497 2.07204 A2 2.08038 0.00006 0.00000 -0.00772 -0.00789 2.07249 A3 2.09366 -0.00079 0.00000 0.00206 0.00157 2.09523 A4 2.07105 -0.00086 0.00000 0.00037 -0.00030 2.07075 A5 2.10156 0.00008 0.00000 -0.01057 -0.01103 2.09053 A6 2.01831 -0.00034 0.00000 -0.01505 -0.01558 2.00272 A7 2.10226 -0.00032 0.00000 -0.01267 -0.01324 2.08902 A8 2.07528 -0.00034 0.00000 0.00022 -0.00054 2.07473 A9 2.01649 -0.00056 0.00000 -0.01449 -0.01514 2.00135 A10 2.01303 -0.00100 0.00000 -0.01416 -0.01480 1.99823 A11 2.09239 -0.00033 0.00000 -0.00824 -0.00880 2.08359 A12 2.08232 -0.00006 0.00000 -0.00378 -0.00427 2.07805 A13 2.10996 -0.00064 0.00000 -0.00421 -0.00441 2.10555 A14 2.07059 0.00011 0.00000 -0.00343 -0.00371 2.06687 A15 2.06970 0.00008 0.00000 -0.00255 -0.00283 2.06686 A16 2.08131 -0.00025 0.00000 -0.00426 -0.00459 2.07672 A17 2.09095 -0.00037 0.00000 -0.00689 -0.00728 2.08367 A18 2.00914 -0.00075 0.00000 -0.01139 -0.01185 1.99730 D1 -2.94910 0.00108 0.00000 0.03732 0.03719 -2.91191 D2 -0.27508 -0.00167 0.00000 -0.02668 -0.02656 -0.30164 D3 0.46418 0.00301 0.00000 0.08174 0.08160 0.54579 D4 3.13820 0.00026 0.00000 0.01775 0.01786 -3.12713 D5 0.25059 0.00170 0.00000 0.03964 0.03946 0.29005 D6 2.93164 -0.00142 0.00000 -0.02956 -0.02943 2.90221 D7 3.11996 -0.00020 0.00000 -0.00442 -0.00451 3.11545 D8 -0.48217 -0.00332 0.00000 -0.07361 -0.07341 -0.55558 D9 3.12975 0.00009 0.00000 -0.00854 -0.00860 3.12116 D10 0.26490 0.00195 0.00000 0.03371 0.03350 0.29840 D11 -0.48825 -0.00342 0.00000 -0.07357 -0.07325 -0.56149 D12 2.93009 -0.00155 0.00000 -0.03132 -0.03116 2.89893 D13 0.49393 0.00340 0.00000 0.06915 0.06887 0.56280 D14 -3.13969 0.00011 0.00000 0.01515 0.01518 -3.12451 D15 -2.92427 0.00154 0.00000 0.02679 0.02665 -2.89762 D16 -0.27470 -0.00174 0.00000 -0.02721 -0.02705 -0.30175 Item Value Threshold Converged? Maximum Force 0.006125 0.000450 NO RMS Force 0.001677 0.000300 NO Maximum Displacement 0.097998 0.001800 NO RMS Displacement 0.027576 0.001200 NO Predicted change in Energy=-2.739529D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.048526 0.254770 0.085352 2 6 0 0.010018 0.009354 1.130537 3 6 0 1.245657 0.061088 1.759274 4 1 0 1.347192 -0.381838 2.728934 5 1 0 2.144784 0.065224 1.170022 6 6 0 -1.153894 0.021103 1.884616 7 1 0 -2.108686 0.005201 1.390622 8 1 0 -1.145492 -0.430295 2.855641 9 1 0 -2.026557 1.859831 3.252741 10 6 0 -1.140057 1.899287 2.645425 11 1 0 -1.266834 2.400877 1.705439 12 6 0 0.103546 1.920597 3.257810 13 6 0 1.264190 1.946999 2.499656 14 1 0 0.171948 1.620319 4.288345 15 1 0 1.255630 2.452708 1.552501 16 1 0 2.218423 1.947213 2.995460 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075207 0.000000 3 C 2.124721 1.387368 0.000000 4 H 3.056440 2.120362 1.070856 0.000000 5 H 2.454190 2.135862 1.075019 1.807271 0.000000 6 C 2.124568 1.386890 2.403155 2.670330 3.375481 7 H 2.451586 2.134612 3.375004 3.726120 4.259610 8 H 3.057311 2.122375 2.676018 2.496372 3.729982 9 H 4.064626 3.475004 4.021605 4.084316 4.995841 10 C 3.232623 2.681306 3.139406 3.375931 4.041136 11 H 2.952073 2.771325 3.433675 3.952743 4.169063 12 C 3.586446 2.861273 2.647225 2.669750 3.459468 13 C 3.227341 2.683636 2.026122 2.341568 2.466668 14 H 4.424758 3.548686 3.159153 2.796711 4.004290 15 H 2.946911 2.774812 2.400562 3.070346 2.576231 16 H 4.058590 3.479984 2.455992 2.500912 2.622886 6 7 8 9 10 6 C 0.000000 7 H 1.075133 0.000000 8 H 1.070850 1.806567 0.000000 9 H 2.452393 2.629427 2.485687 0.000000 10 C 2.026474 2.469885 2.339053 1.075301 0.000000 11 H 2.389181 2.558728 3.058304 1.806669 1.072958 12 C 2.659867 3.471182 2.692308 2.130976 1.386369 13 C 3.151901 4.046830 3.403647 3.376944 2.409134 14 H 3.176990 4.025754 2.827243 2.441980 2.120935 15 H 3.439303 4.163546 3.971808 3.743670 2.690738 16 H 4.039356 5.007074 4.121652 4.253667 3.377012 11 12 13 14 15 11 H 0.000000 12 C 2.125668 0.000000 13 C 2.691258 1.386574 0.000000 14 H 3.057903 1.075569 2.121112 0.000000 15 H 2.527627 2.125680 1.073740 3.058116 0.000000 16 H 3.743926 2.131253 1.075352 2.442635 1.806827 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 1 0 1.839331 -0.127527 1.262735 2 6 0 1.411239 -0.093307 0.277018 3 6 0 0.890374 -1.259632 -0.264439 4 1 0 0.661490 -1.282525 -1.310299 5 1 0 1.158671 -2.210867 0.158449 6 6 0 1.055395 1.137824 -0.253221 7 1 0 1.443435 2.039125 0.186091 8 1 0 0.840531 1.207397 -1.299984 9 1 0 -1.152513 2.203828 -0.198375 10 6 0 -0.900699 1.264663 0.260788 11 1 0 -0.734198 1.317627 1.319424 12 6 0 -1.388197 0.087749 -0.286238 13 6 0 -1.060205 -1.139167 0.270257 14 1 0 -1.764526 0.108790 -1.293602 15 1 0 -0.902965 -1.204336 1.330420 16 1 0 -1.436707 -2.040294 -0.179851 --------------------------------------------------------------------- Rotational constants (GHZ): 4.6083119 4.0529568 2.4871377 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 232.2748876079 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) = -231.618319485 A.U. after 12 cycles Convg = 0.6219D-08 -V/T = 2.0015 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 -0.000021570 0.000135398 -0.000053738 2 6 0.000129197 -0.003712721 -0.000664026 3 6 0.000138570 0.003624467 0.000626142 4 1 0.001877750 -0.005412203 -0.000700484 5 1 0.000175407 -0.000393959 -0.000031960 6 6 0.000391236 0.003197619 0.000942765 7 1 -0.000162965 -0.000257989 0.000089541 8 1 -0.001355904 -0.005429281 -0.000539006 9 1 -0.000156416 0.000568320 -0.000042125 10 6 0.000596253 -0.001770564 -0.001114492 11 1 -0.000515476 0.001995651 0.000495869 12 6 -0.000732730 0.008518619 0.001746367 13 6 -0.001041585 -0.002388930 -0.001384885 14 1 0.000027882 -0.000092499 0.000117248 15 1 0.000531329 0.001143204 0.000585858 16 1 0.000119024 0.000274870 -0.000073074 ------------------------------------------------------------------- Cartesian Forces: Max 0.008518619 RMS 0.002045172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.004000314 RMS 0.000896215 Search for a saddle point. Step number 8 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 6 7 8 Eigenvalues --- -0.09621 0.01592 0.01631 0.02046 0.02270 Eigenvalues --- 0.02373 0.02434 0.02613 0.03118 0.04063 Eigenvalues --- 0.04281 0.04883 0.05930 0.06340 0.10470 Eigenvalues --- 0.11272 0.11841 0.12290 0.12378 0.12428 Eigenvalues --- 0.12547 0.13910 0.15206 0.15819 0.16410 Eigenvalues --- 0.21566 0.23082 0.27278 0.37928 0.39093 Eigenvalues --- 0.39264 0.39714 0.40094 0.40253 0.40356 Eigenvalues --- 0.40435 0.40477 0.40801 0.47920 0.52465 Eigenvalues --- 0.56481 0.698981000.000001000.000001000.00000 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 0.00005 0.15776 -0.15798 -0.00678 -0.00168 R6 R7 R8 R9 R10 1 -0.55695 -0.01501 -0.08710 0.04621 0.00318 R11 R12 R13 R14 R15 1 0.00740 0.58399 -0.02467 -0.10769 0.12245 R16 R17 R18 R19 R20 1 0.00365 0.00364 -0.17153 0.16506 -0.00134 R21 R22 A1 A2 A3 1 -0.00450 -0.00222 -0.03171 0.01899 0.01481 A4 A5 A6 A7 A8 1 -0.00969 -0.05935 -0.03899 0.03109 0.00928 A9 A10 A11 A12 A13 1 0.03866 0.01713 0.03278 0.05139 -0.01369 A14 A15 A16 A17 A18 1 0.02634 -0.01904 -0.04502 -0.03657 -0.01984 D1 D2 D3 D4 D5 1 0.15306 -0.08041 0.14235 -0.09112 -0.04588 D6 D7 D8 D9 D10 1 0.12904 -0.04426 0.13065 -0.14027 -0.11440 D11 D12 D13 D14 D15 1 0.06927 0.09514 0.11232 -0.09620 0.09456 D16 1 -0.11396 RFO step: Lambda0=2.856694727D-08 Lambda=-1.83323772D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.997 Iteration 1 RMS(Cart)= 0.02879577 RMS(Int)= 0.00072448 Iteration 2 RMS(Cart)= 0.00086045 RMS(Int)= 0.00021193 Iteration 3 RMS(Cart)= 0.00000092 RMS(Int)= 0.00021193 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03185 0.00008 0.00000 0.00100 0.00100 2.03284 R2 2.62175 0.00036 0.00000 0.00408 0.00402 2.62577 R3 2.62084 0.00066 0.00000 0.00441 0.00435 2.62519 R4 2.02363 0.00016 0.00000 0.00403 0.00404 2.02766 R5 2.03149 0.00016 0.00000 0.00196 0.00196 2.03345 R6 3.82882 -0.00115 0.00000 -0.02457 -0.02465 3.80416 R7 4.53641 0.00028 0.00000 -0.02191 -0.02188 4.51452 R8 5.04510 0.00400 0.00000 0.17507 0.17522 5.22032 R9 4.42492 0.00146 0.00000 0.07363 0.07355 4.49847 R10 2.03171 0.00011 0.00000 0.00140 0.00140 2.03310 R11 2.02361 0.00041 0.00000 0.00715 0.00723 2.03085 R12 3.82948 0.00025 0.00000 -0.02247 -0.02257 3.80691 R13 4.51490 0.00048 0.00000 -0.00814 -0.00795 4.50695 R14 4.42017 0.00199 0.00000 0.08302 0.08277 4.50294 R15 5.08773 0.00166 0.00000 0.13455 0.13472 5.22245 R16 2.03202 0.00008 0.00000 0.00150 0.00150 2.03353 R17 2.02760 0.00030 0.00000 0.00340 0.00329 2.03089 R18 2.61986 0.00032 0.00000 0.00540 0.00537 2.62523 R19 2.62024 -0.00015 0.00000 0.00525 0.00523 2.62547 R20 2.03253 0.00014 0.00000 0.00042 0.00042 2.03295 R21 2.02907 -0.00014 0.00000 0.00075 0.00073 2.02981 R22 2.03212 0.00007 0.00000 0.00138 0.00138 2.03350 A1 2.07204 -0.00014 0.00000 -0.00941 -0.00957 2.06247 A2 2.07249 0.00010 0.00000 -0.00556 -0.00572 2.06676 A3 2.09523 -0.00023 0.00000 0.00388 0.00351 2.09874 A4 2.07075 -0.00039 0.00000 0.00560 0.00519 2.07594 A5 2.09053 0.00007 0.00000 -0.01345 -0.01376 2.07677 A6 2.00272 -0.00004 0.00000 -0.01596 -0.01632 1.98640 A7 2.08902 -0.00008 0.00000 -0.00874 -0.00923 2.07980 A8 2.07473 -0.00034 0.00000 -0.00655 -0.00722 2.06752 A9 2.00135 -0.00044 0.00000 -0.01315 -0.01372 1.98763 A10 1.99823 -0.00042 0.00000 -0.01117 -0.01149 1.98674 A11 2.08359 -0.00012 0.00000 -0.00559 -0.00586 2.07773 A12 2.07805 -0.00028 0.00000 -0.00402 -0.00420 2.07385 A13 2.10555 -0.00036 0.00000 -0.00308 -0.00324 2.10231 A14 2.06687 0.00008 0.00000 -0.00313 -0.00337 2.06351 A15 2.06686 0.00001 0.00000 -0.00423 -0.00444 2.06242 A16 2.07672 0.00007 0.00000 0.00025 0.00006 2.07678 A17 2.08367 -0.00012 0.00000 -0.00608 -0.00628 2.07739 A18 1.99730 -0.00043 0.00000 -0.01266 -0.01289 1.98440 D1 -2.91191 -0.00006 0.00000 0.03363 0.03353 -2.87839 D2 -0.30164 -0.00081 0.00000 -0.02000 -0.01988 -0.32152 D3 0.54579 0.00086 0.00000 0.07386 0.07367 0.61945 D4 -3.12713 0.00012 0.00000 0.02022 0.02026 -3.10686 D5 0.29005 0.00062 0.00000 0.02843 0.02829 0.31834 D6 2.90221 -0.00128 0.00000 -0.03430 -0.03419 2.86801 D7 3.11545 -0.00035 0.00000 -0.01250 -0.01263 3.10282 D8 -0.55558 -0.00225 0.00000 -0.07522 -0.07511 -0.63069 D9 3.12116 -0.00005 0.00000 -0.01986 -0.01988 3.10128 D10 0.29840 0.00088 0.00000 0.01770 0.01757 0.31597 D11 -0.56149 -0.00184 0.00000 -0.06514 -0.06488 -0.62638 D12 2.89893 -0.00091 0.00000 -0.02759 -0.02743 2.87150 D13 0.56280 0.00139 0.00000 0.06046 0.06032 0.62313 D14 -3.12451 0.00031 0.00000 0.01969 0.01969 -3.10482 D15 -2.89762 0.00047 0.00000 0.02310 0.02309 -2.87454 D16 -0.30175 -0.00061 0.00000 -0.01766 -0.01755 -0.31930 Item Value Threshold Converged? Maximum Force 0.004000 0.000450 NO RMS Force 0.000896 0.000300 NO Maximum Displacement 0.098014 0.001800 NO RMS Displacement 0.029099 0.001200 NO Predicted change in Energy=-9.993490D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.041104 0.277543 0.100251 2 6 0 0.015583 0.004492 1.139210 3 6 0 1.255068 0.058226 1.764902 4 1 0 1.381368 -0.433705 2.710081 5 1 0 2.144671 0.071333 1.159647 6 6 0 -1.150733 0.028062 1.893536 7 1 0 -2.101257 0.021996 1.389583 8 1 0 -1.157722 -0.477778 2.841696 9 1 0 -2.032896 1.872418 3.259205 10 6 0 -1.149273 1.896974 2.645534 11 1 0 -1.286445 2.401837 1.706769 12 6 0 0.096315 1.949401 3.258453 13 6 0 1.257574 1.933893 2.495890 14 1 0 0.165614 1.669659 4.294921 15 1 0 1.264050 2.437236 1.547021 16 1 0 2.210530 1.940854 2.995675 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075735 0.000000 3 C 2.121138 1.389497 0.000000 4 H 3.056225 2.127209 1.072992 0.000000 5 H 2.437715 2.130235 1.076057 1.800428 0.000000 6 C 2.123532 1.389193 2.409427 2.700280 3.376411 7 H 2.443749 2.131667 3.377439 3.752339 4.252435 8 H 3.054974 2.123131 2.695986 2.542880 3.746546 9 H 4.060770 3.489956 4.041651 4.156553 5.010401 10 C 3.213886 2.684658 3.152358 3.440984 4.048567 11 H 2.940137 2.786515 3.457627 4.020467 4.183677 12 C 3.576064 2.877565 2.673938 2.762474 3.482512 13 C 3.188910 2.665654 2.013076 2.380487 2.457970 14 H 4.424475 3.571247 3.191336 2.900675 4.037482 15 H 2.908753 2.764638 2.388983 3.099802 2.554026 16 H 4.027398 3.466086 2.443766 2.531324 2.621153 6 7 8 9 10 6 C 0.000000 7 H 1.075872 0.000000 8 H 1.074677 1.802406 0.000000 9 H 2.458640 2.631392 2.542374 0.000000 10 C 2.014531 2.449332 2.382855 1.076097 0.000000 11 H 2.384975 2.535383 3.097872 1.802091 1.074701 12 C 2.666396 3.469421 2.763601 2.130601 1.389211 13 C 3.129691 4.020075 3.430655 3.378405 2.411777 14 H 3.192845 4.036643 2.911110 2.438701 2.121575 15 H 3.428610 4.145293 4.004806 3.757718 2.706056 16 H 4.021389 4.985283 4.149531 4.252151 3.378283 11 12 13 14 15 11 H 0.000000 12 C 2.127074 0.000000 13 C 2.704389 1.389340 0.000000 14 H 3.056647 1.075791 2.121016 0.000000 15 H 2.555739 2.128518 1.074127 3.057236 0.000000 16 H 3.755345 2.130500 1.076084 2.437882 1.800227 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 1 0 1.800005 0.200846 1.275931 2 6 0 1.404613 0.159876 0.276335 3 6 0 1.108497 -1.086667 -0.261387 4 1 0 0.950226 -1.171545 -1.319243 5 1 0 1.544063 -1.963805 0.184493 6 6 0 0.824394 1.305935 -0.252581 7 1 0 1.037814 2.258360 0.200009 8 1 0 0.662613 1.355011 -1.313877 9 1 0 -1.544774 1.961650 -0.207940 10 6 0 -1.113903 1.089320 0.251817 11 1 0 -0.970814 1.183499 1.312777 12 6 0 -1.400783 -0.162966 -0.276752 13 6 0 -0.822578 -1.304767 0.263836 14 1 0 -1.788142 -0.215704 -1.278998 15 1 0 -0.658432 -1.353051 1.324248 16 1 0 -1.033996 -2.259649 -0.185006 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5978729 4.0473143 2.4784894 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 231.9758238063 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) = -231.619255550 A.U. after 14 cycles Convg = 0.3909D-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 1 -0.000165371 -0.000048279 -0.000037515 2 6 -0.000306727 0.000362226 0.000046527 3 6 -0.000419748 0.000455774 -0.000704691 4 1 0.000063918 -0.001056711 0.000452548 5 1 0.000062608 0.000402761 0.000119915 6 6 -0.000835017 -0.001569981 0.000721690 7 1 0.000015914 -0.000292987 -0.000158334 8 1 -0.000626983 -0.000101875 -0.000354371 9 1 0.000070537 -0.000357889 -0.000131741 10 6 0.000875037 0.000387020 -0.001042569 11 1 -0.000014180 0.000140475 0.000417636 12 6 0.000251796 0.000660872 0.000047401 13 6 0.001415654 0.000314153 0.000265258 14 1 -0.000036721 0.000056752 0.000059902 15 1 -0.000239046 0.000230854 0.000040459 16 1 -0.000111671 0.000416835 0.000257885 ------------------------------------------------------------------- Cartesian Forces: Max 0.001569981 RMS 0.000507525 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003203540 RMS 0.001235424 Search for a saddle point. Step number 9 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 7 8 9 Eigenvalues --- -0.09592 0.01248 0.01618 0.02049 0.02279 Eigenvalues --- 0.02374 0.02437 0.02559 0.03095 0.04071 Eigenvalues --- 0.04245 0.04862 0.05903 0.06354 0.10367 Eigenvalues --- 0.11199 0.11835 0.12266 0.12362 0.12433 Eigenvalues --- 0.12527 0.13858 0.15143 0.15762 0.16372 Eigenvalues --- 0.21551 0.23026 0.27200 0.37810 0.39093 Eigenvalues --- 0.39264 0.39706 0.40092 0.40257 0.40355 Eigenvalues --- 0.40436 0.40485 0.40783 0.47909 0.52455 Eigenvalues --- 0.56401 0.697111000.000001000.000001000.00000 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 -0.00001 0.15744 -0.15825 -0.00648 -0.00179 R6 R7 R8 R9 R10 1 -0.55575 -0.00934 -0.09833 0.03689 0.00306 R11 R12 R13 R14 R15 1 0.00670 0.58610 -0.02859 -0.10847 0.11287 R16 R17 R18 R19 R20 1 0.00354 0.00489 -0.17143 0.16448 -0.00135 R21 R22 A1 A2 A3 1 -0.00620 -0.00225 -0.03094 0.01952 0.01462 A4 A5 A6 A7 A8 1 -0.01403 -0.06200 -0.04199 0.03514 0.01313 A9 A10 A11 A12 A13 1 0.04346 0.02112 0.03574 0.05271 -0.01377 A14 A15 A16 A17 A18 1 0.02665 -0.01943 -0.04566 -0.03818 -0.02190 D1 D2 D3 D4 D5 1 0.15268 -0.07807 0.13892 -0.09183 -0.04660 D6 D7 D8 D9 D10 1 0.13319 -0.04293 0.13686 -0.13890 -0.11464 D11 D12 D13 D14 D15 1 0.06877 0.09303 0.10448 -0.09691 0.08943 D16 1 -0.11196 RFO step: Lambda0=4.830999552D-06 Lambda=-4.85996459D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03815175 RMS(Int)= 0.00058821 Iteration 2 RMS(Cart)= 0.00061338 RMS(Int)= 0.00010877 Iteration 3 RMS(Cart)= 0.00000057 RMS(Int)= 0.00010877 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03284 0.00003 0.00000 0.00059 0.00059 2.03343 R2 2.62577 0.00090 0.00000 0.00060 0.00065 2.62642 R3 2.62519 -0.00024 0.00000 0.00273 0.00279 2.62798 R4 2.02766 0.00168 0.00000 0.00734 0.00740 2.03506 R5 2.03345 -0.00001 0.00000 -0.00013 -0.00013 2.03332 R6 3.80416 0.00310 0.00000 0.01254 0.01259 3.81676 R7 4.51452 -0.00114 0.00000 -0.00340 -0.00329 4.51123 R8 5.22032 -0.00201 0.00000 0.05600 0.05588 5.27620 R9 4.49847 -0.00043 0.00000 0.04275 0.04271 4.54118 R10 2.03310 0.00006 0.00000 0.00195 0.00195 2.03505 R11 2.03085 -0.00157 0.00000 -0.00483 -0.00497 2.02588 R12 3.80691 -0.00320 0.00000 0.00839 0.00851 3.81542 R13 4.50695 0.00176 0.00000 0.02838 0.02807 4.53502 R14 4.50294 0.00086 0.00000 0.02819 0.02854 4.53149 R15 5.22245 0.00298 0.00000 0.07726 0.07708 5.29953 R16 2.03353 -0.00012 0.00000 0.00014 0.00014 2.03367 R17 2.03089 -0.00125 0.00000 -0.00259 -0.00242 2.02847 R18 2.62523 -0.00123 0.00000 0.00281 0.00286 2.62809 R19 2.62547 0.00126 0.00000 0.00187 0.00187 2.62735 R20 2.03295 0.00004 0.00000 0.00023 0.00023 2.03318 R21 2.02981 0.00070 0.00000 0.00199 0.00193 2.03173 R22 2.03350 0.00002 0.00000 -0.00002 -0.00002 2.03349 A1 2.06247 0.00053 0.00000 0.00369 0.00365 2.06611 A2 2.06676 -0.00094 0.00000 -0.01499 -0.01508 2.05169 A3 2.09874 0.00047 0.00000 0.01167 0.01180 2.11054 A4 2.07594 -0.00038 0.00000 -0.00805 -0.00812 2.06782 A5 2.07677 -0.00012 0.00000 0.00048 0.00040 2.07717 A6 1.98640 -0.00050 0.00000 -0.00255 -0.00265 1.98376 A7 2.07980 0.00001 0.00000 -0.01307 -0.01314 2.06666 A8 2.06752 0.00081 0.00000 0.03119 0.03135 2.09886 A9 1.98763 0.00039 0.00000 -0.01025 -0.01033 1.97730 A10 1.98674 -0.00008 0.00000 -0.00686 -0.00687 1.97987 A11 2.07773 0.00009 0.00000 -0.00412 -0.00412 2.07361 A12 2.07385 0.00073 0.00000 0.00429 0.00411 2.07796 A13 2.10231 0.00013 0.00000 0.00148 0.00142 2.10374 A14 2.06351 -0.00020 0.00000 -0.00316 -0.00312 2.06039 A15 2.06242 0.00011 0.00000 0.00104 0.00103 2.06345 A16 2.07678 -0.00090 0.00000 -0.01017 -0.01017 2.06661 A17 2.07739 -0.00029 0.00000 -0.00294 -0.00299 2.07440 A18 1.98440 0.00034 0.00000 0.00458 0.00451 1.98892 D1 -2.87839 0.00246 0.00000 0.02776 0.02787 -2.85051 D2 -0.32152 0.00045 0.00000 0.00832 0.00835 -0.31317 D3 0.61945 0.00250 0.00000 0.02973 0.02983 0.64929 D4 -3.10686 0.00049 0.00000 0.01029 0.01031 -3.09655 D5 0.31834 0.00022 0.00000 -0.00340 -0.00340 0.31494 D6 2.86801 0.00252 0.00000 0.00752 0.00765 2.87566 D7 3.10282 0.00047 0.00000 -0.00161 -0.00164 3.10118 D8 -0.63069 0.00278 0.00000 0.00931 0.00941 -0.62129 D9 3.10128 -0.00027 0.00000 0.00665 0.00661 3.10789 D10 0.31597 -0.00041 0.00000 0.00848 0.00851 0.32448 D11 -0.62638 0.00106 0.00000 -0.00785 -0.00811 -0.63448 D12 2.87150 0.00092 0.00000 -0.00602 -0.00620 2.86530 D13 0.62313 0.00097 0.00000 0.01642 0.01636 0.63949 D14 -3.10482 -0.00049 0.00000 0.00223 0.00228 -3.10254 D15 -2.87454 0.00105 0.00000 0.01376 0.01363 -2.86091 D16 -0.31930 -0.00040 0.00000 -0.00043 -0.00045 -0.31975 Item Value Threshold Converged? Maximum Force 0.003204 0.000450 NO RMS Force 0.001235 0.000300 NO Maximum Displacement 0.084862 0.001800 NO RMS Displacement 0.038294 0.001200 NO Predicted change in Energy=-2.451456D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.086012 0.284458 0.113244 2 6 0 -0.003822 0.002954 1.148558 3 6 0 1.244941 0.071912 1.754772 4 1 0 1.394843 -0.453186 2.682957 5 1 0 2.123970 0.114126 1.135682 6 6 0 -1.168221 0.000463 1.908907 7 1 0 -2.115025 -0.015972 1.396058 8 1 0 -1.192003 -0.495910 2.858822 9 1 0 -2.019815 1.871532 3.221844 10 6 0 -1.127228 1.889340 2.620919 11 1 0 -1.256534 2.387618 1.678991 12 6 0 0.107662 1.957037 3.256980 13 6 0 1.284920 1.941676 2.517487 14 1 0 0.156544 1.686408 4.297155 15 1 0 1.301105 2.451405 1.570990 16 1 0 2.226018 1.958580 3.039009 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076045 0.000000 3 C 2.123964 1.389841 0.000000 4 H 3.056219 2.125726 1.076906 0.000000 5 H 2.440985 2.130733 1.075986 1.802090 0.000000 6 C 2.115712 1.390670 2.419134 2.715557 3.383684 7 H 2.419249 2.125745 3.380202 3.763833 4.248976 8 H 3.061109 2.141411 2.734967 2.593169 3.786427 9 H 3.990213 3.443012 4.006191 4.165886 4.960998 10 C 3.154078 2.643546 3.111340 3.442690 3.990940 11 H 2.871405 2.745408 3.409635 4.013466 4.109958 12 C 3.566245 2.876858 2.665282 2.792044 3.458573 13 C 3.225866 2.700642 2.019740 2.403087 2.439945 14 H 4.419208 3.573989 3.202330 2.952436 4.041998 15 H 2.957157 2.806456 2.387240 3.111576 2.515845 16 H 4.087574 3.517167 2.484209 2.575702 2.652372 6 7 8 9 10 6 C 0.000000 7 H 1.076904 0.000000 8 H 1.072049 1.794990 0.000000 9 H 2.439245 2.627781 2.534135 0.000000 10 C 2.019034 2.471081 2.397960 1.076170 0.000000 11 H 2.399827 2.567938 3.116231 1.797037 1.073419 12 C 2.696917 3.506585 2.804390 2.129485 1.390723 13 C 3.186939 4.080395 3.491917 3.379692 2.414932 14 H 3.209539 4.058878 2.941069 2.434564 2.121089 15 H 3.495551 4.217641 4.069492 3.753676 2.704638 16 H 4.078261 5.044086 4.211871 4.250660 3.379919 11 12 13 14 15 11 H 0.000000 12 C 2.129901 0.000000 13 C 2.713103 1.390332 0.000000 14 H 3.056675 1.075915 2.122642 0.000000 15 H 2.560713 2.123975 1.075148 3.054049 0.000000 16 H 3.763228 2.129542 1.076074 2.437157 1.803723 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 1 0 -1.699796 0.571493 1.281731 2 6 0 -1.332672 0.456288 0.276833 3 6 0 -0.515638 1.451575 -0.246158 4 1 0 -0.369061 1.488005 -1.312420 5 1 0 -0.505317 2.419134 0.224447 6 6 0 -1.337303 -0.823650 -0.266949 7 1 0 -1.957746 -1.573772 0.193583 8 1 0 -1.218167 -0.962184 -1.323313 9 1 0 0.502469 -2.422349 -0.170417 10 6 0 0.508550 -1.440603 0.270354 11 1 0 0.341273 -1.447568 1.330636 12 6 0 1.335714 -0.465532 -0.276589 13 6 0 1.342332 0.825611 0.239094 14 1 0 1.702067 -0.615813 -1.276985 15 1 0 1.232607 0.952827 1.301035 16 1 0 1.965769 1.568085 -0.227804 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5893135 4.0260927 2.4677267 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 231.6143570986 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) = -231.618799130 A.U. after 13 cycles Convg = 0.8175D-08 -V/T = 2.0018 S**2 = 0.0000 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000581536 0.000001912 0.000055796 2 6 0.000443176 -0.000883492 0.000602731 3 6 0.002156953 -0.002644052 0.001277733 4 1 -0.000011278 0.001971488 -0.000914085 5 1 -0.000215165 -0.001026420 -0.000483618 6 6 0.001909783 0.003057805 -0.003334470 7 1 0.000136238 0.001260424 0.000466823 8 1 0.002299665 -0.000683788 0.001395976 9 1 0.000067445 0.000826230 0.000488063 10 6 -0.002762421 0.001252893 0.003386970 11 1 0.000502325 -0.000324574 -0.000929556 12 6 -0.001596120 -0.001341653 -0.000279225 13 6 -0.004493135 0.000669203 -0.001233245 14 1 0.000099791 -0.000003799 -0.000032104 15 1 0.000642904 -0.000515269 0.000280831 16 1 0.000238305 -0.001616907 -0.000748620 ------------------------------------------------------------------- Cartesian Forces: Max 0.004493135 RMS 0.001500432 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010931021 RMS 0.003853773 Search for a saddle point. Step number 10 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 Eigenvalues --- -0.10562 -0.05849 0.01618 0.02041 0.02273 Eigenvalues --- 0.02375 0.02439 0.02584 0.03093 0.04075 Eigenvalues --- 0.04249 0.04860 0.05897 0.06621 0.10370 Eigenvalues --- 0.11454 0.12210 0.12265 0.12345 0.12469 Eigenvalues --- 0.13849 0.14676 0.15326 0.16122 0.18026 Eigenvalues --- 0.21551 0.23025 0.28428 0.37945 0.39095 Eigenvalues --- 0.39266 0.39785 0.40181 0.40313 0.40373 Eigenvalues --- 0.40438 0.40760 0.42034 0.47925 0.52470 Eigenvalues --- 0.56672 0.781601000.000001000.000001000.00000 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 0.00134 0.14252 -0.14470 -0.01688 0.00067 R6 R7 R8 R9 R10 1 -0.49733 0.00854 0.19244 0.17664 0.00358 R11 R12 R13 R14 R15 1 0.03709 0.59299 -0.00390 0.00779 0.29231 R16 R17 R18 R19 R20 1 0.00522 0.01882 -0.14795 0.14800 -0.00096 R21 R22 A1 A2 A3 1 -0.01319 -0.00140 -0.04589 0.01175 0.03289 A4 A5 A6 A7 A8 1 0.00995 -0.07744 -0.05360 0.02274 0.01300 A9 A10 A11 A12 A13 1 0.02562 0.01584 0.02143 0.02352 -0.01316 A14 A15 A16 A17 A18 1 0.02091 -0.02155 -0.02597 -0.03621 -0.03359 D1 D2 D3 D4 D5 1 0.17336 -0.05767 0.17530 -0.05572 -0.05230 D6 D7 D8 D9 D10 1 0.07141 -0.06570 0.05801 -0.12381 -0.07675 D11 D12 D13 D14 D15 1 -0.01003 0.03703 0.12844 -0.05173 0.08981 D16 1 -0.09036 RFO step: Lambda0=1.737374057D-04 Lambda=-5.87799372D-02. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.021 Iteration 1 RMS(Cart)= 0.04627310 RMS(Int)= 0.00105877 Iteration 2 RMS(Cart)= 0.00115194 RMS(Int)= 0.00038411 Iteration 3 RMS(Cart)= 0.00000515 RMS(Int)= 0.00038410 Iteration 4 RMS(Cart)= 0.00000001 RMS(Int)= 0.00038410 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03343 -0.00010 0.00000 0.00084 0.00084 2.03427 R2 2.62642 -0.00247 0.00000 -0.01783 -0.01775 2.60867 R3 2.62798 0.00048 0.00000 0.01839 0.01845 2.64643 R4 2.03506 -0.00489 0.00000 -0.00769 -0.00808 2.02698 R5 2.03332 0.00006 0.00000 0.00202 0.00202 2.03534 R6 3.81676 -0.00920 0.00000 0.07788 0.07809 3.89484 R7 4.51123 0.00401 0.00000 0.01097 0.01013 4.52136 R8 5.27620 0.00740 0.00000 0.19360 0.19325 5.46945 R9 4.54118 0.00155 0.00000 0.08947 0.09037 4.63154 R10 2.03505 -0.00036 0.00000 -0.00057 -0.00057 2.03449 R11 2.02588 0.00538 0.00000 0.01984 0.02015 2.04603 R12 3.81542 0.01093 0.00000 -0.03159 -0.03156 3.78386 R13 4.53502 -0.00463 0.00000 0.01069 0.01127 4.54629 R14 4.53149 -0.00245 0.00000 0.08265 0.08218 4.61367 R15 5.29953 -0.00875 0.00000 0.09812 0.09802 5.39755 R16 2.03367 0.00020 0.00000 0.00071 0.00071 2.03437 R17 2.02847 0.00315 0.00000 0.00844 0.00811 2.03658 R18 2.62809 0.00304 0.00000 0.02440 0.02437 2.65246 R19 2.62735 -0.00410 0.00000 -0.01978 -0.01965 2.60769 R20 2.03318 -0.00003 0.00000 0.00030 0.00030 2.03348 R21 2.03173 -0.00265 0.00000 -0.00295 -0.00251 2.02922 R22 2.03349 -0.00018 0.00000 0.00086 0.00086 2.03435 A1 2.06611 -0.00198 0.00000 -0.01184 -0.01200 2.05412 A2 2.05169 0.00271 0.00000 -0.00253 -0.00255 2.04913 A3 2.11054 -0.00079 0.00000 0.01138 0.01154 2.12208 A4 2.06782 0.00126 0.00000 0.02555 0.02594 2.09376 A5 2.07717 0.00036 0.00000 -0.00834 -0.00851 2.06866 A6 1.98376 0.00178 0.00000 -0.00597 -0.00617 1.97759 A7 2.06666 0.00009 0.00000 -0.00515 -0.00552 2.06114 A8 2.09886 -0.00286 0.00000 -0.01088 -0.01149 2.08737 A9 1.97730 -0.00074 0.00000 -0.00971 -0.01016 1.96714 A10 1.97987 0.00078 0.00000 -0.00256 -0.00354 1.97633 A11 2.07361 -0.00032 0.00000 -0.01070 -0.01149 2.06212 A12 2.07796 -0.00261 0.00000 -0.02398 -0.02446 2.05350 A13 2.10374 -0.00051 0.00000 0.00140 0.00129 2.10503 A14 2.06039 0.00065 0.00000 -0.00469 -0.00480 2.05559 A15 2.06345 -0.00019 0.00000 -0.00141 -0.00132 2.06213 A16 2.06661 0.00270 0.00000 0.02046 0.01983 2.08644 A17 2.07440 0.00097 0.00000 0.00533 0.00516 2.07956 A18 1.98892 -0.00080 0.00000 -0.00768 -0.00788 1.98104 D1 -2.85051 -0.00773 0.00000 0.00055 0.00017 -2.85035 D2 -0.31317 -0.00115 0.00000 0.01838 0.01844 -0.29473 D3 0.64929 -0.00808 0.00000 0.01059 0.01019 0.65947 D4 -3.09655 -0.00150 0.00000 0.02842 0.02846 -3.06810 D5 0.31494 -0.00100 0.00000 -0.00170 -0.00179 0.31315 D6 2.87566 -0.00782 0.00000 -0.05322 -0.05349 2.82217 D7 3.10118 -0.00158 0.00000 -0.01354 -0.01366 3.08752 D8 -0.62129 -0.00840 0.00000 -0.06506 -0.06536 -0.68665 D9 3.10789 0.00079 0.00000 0.01241 0.01213 3.12001 D10 0.32448 0.00102 0.00000 0.02728 0.02705 0.35153 D11 -0.63448 -0.00277 0.00000 -0.05491 -0.05427 -0.68875 D12 2.86530 -0.00255 0.00000 -0.04004 -0.03934 2.82596 D13 0.63949 -0.00316 0.00000 0.00846 0.00909 0.64857 D14 -3.10254 0.00164 0.00000 0.03782 0.03793 -3.06461 D15 -2.86091 -0.00321 0.00000 -0.00709 -0.00659 -2.86750 D16 -0.31975 0.00159 0.00000 0.02228 0.02225 -0.29750 Item Value Threshold Converged? Maximum Force 0.010931 0.000450 NO RMS Force 0.003854 0.000300 NO Maximum Displacement 0.107617 0.001800 NO RMS Displacement 0.046666 0.001200 NO Predicted change in Energy=-3.874199D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.050427 0.296281 0.123926 2 6 0 0.025992 -0.003224 1.155083 3 6 0 1.274759 0.031834 1.742447 4 1 0 1.451143 -0.498141 2.658173 5 1 0 2.141658 0.081859 1.105242 6 6 0 -1.145952 0.019181 1.921407 7 1 0 -2.089773 0.040976 1.403908 8 1 0 -1.189957 -0.539672 2.847697 9 1 0 -2.046695 1.908221 3.247143 10 6 0 -1.164872 1.891909 2.629835 11 1 0 -1.291903 2.409676 1.693224 12 6 0 0.086211 1.982199 3.259748 13 6 0 1.250146 1.940580 2.519658 14 1 0 0.140288 1.733868 4.305376 15 1 0 1.283495 2.417300 1.558040 16 1 0 2.197231 1.939593 3.031467 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076489 0.000000 3 C 2.108473 1.380450 0.000000 4 H 3.050938 2.129619 1.072631 0.000000 5 H 2.411263 2.117962 1.077055 1.795774 0.000000 6 C 2.123181 1.400431 2.427350 2.748699 3.387984 7 H 2.421253 2.130805 3.381533 3.794985 4.242155 8 H 3.068595 2.152034 2.760982 2.648217 3.810789 9 H 4.042020 3.510892 4.100853 4.286296 5.046349 10 C 3.172948 2.680406 3.193608 3.543539 4.066178 11 H 2.910395 2.801522 3.499186 4.112277 4.189725 12 C 3.562916 2.893984 2.742038 2.894308 3.532429 13 C 3.183511 2.671889 2.061061 2.450907 2.500042 14 H 4.425783 3.599291 3.279108 3.068140 4.120130 15 H 2.886997 2.757285 2.392599 3.120608 2.528983 16 H 4.025697 3.465491 2.480337 2.576537 2.676679 6 7 8 9 10 6 C 0.000000 7 H 1.076605 0.000000 8 H 1.082712 1.797595 0.000000 9 H 2.477375 2.624114 2.624068 0.000000 10 C 2.002334 2.405056 2.441450 1.076544 0.000000 11 H 2.405792 2.516156 3.168888 1.798842 1.077711 12 C 2.676345 3.456500 2.856260 2.134226 1.403620 13 C 3.129052 4.001056 3.494762 3.376306 2.418019 14 H 3.205913 4.032068 3.010542 2.435807 2.129755 15 H 3.432962 4.129117 4.065078 3.768607 2.723835 16 H 4.012118 4.963073 4.201615 4.249519 3.386342 11 12 13 14 15 11 H 0.000000 12 C 2.129772 0.000000 13 C 2.713863 1.379931 0.000000 14 H 3.054706 1.076072 2.112653 0.000000 15 H 2.578954 2.125702 1.073817 3.053171 0.000000 16 H 3.766421 2.123754 1.076531 2.428205 1.798361 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 1 0 -1.700196 0.486101 -1.292714 2 6 0 -1.358092 0.372977 -0.278319 3 6 0 -1.311142 -0.903879 0.244248 4 1 0 -1.240009 -1.046336 1.304995 5 1 0 -1.860709 -1.684346 -0.254646 6 6 0 -0.600038 1.416867 0.266525 7 1 0 -0.640417 2.378324 -0.216224 8 1 0 -0.488991 1.492905 1.340840 9 1 0 1.860461 1.695151 0.189797 10 6 0 1.267045 0.913915 -0.253457 11 1 0 1.161803 1.013868 -1.321349 12 6 0 1.380806 -0.382872 0.271474 13 6 0 0.624992 -1.417273 -0.241331 14 1 0 1.776682 -0.488146 1.266527 15 1 0 0.432539 -1.459709 -1.296908 16 1 0 0.677416 -2.386219 0.224840 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5707524 3.9811083 2.4429408 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 230.8885447757 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) = -231.618505721 A.U. after 14 cycles Convg = 0.3220D-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 1 -0.000238408 0.000360409 0.000273381 2 6 0.000430162 0.000863629 0.000624799 3 6 -0.003438397 -0.008752269 -0.005726805 4 1 -0.001660978 0.003386986 0.003699041 5 1 -0.000247885 0.001889985 0.000819999 6 6 -0.005327827 0.007498100 0.005182903 7 1 0.000312230 -0.002975416 -0.001236035 8 1 0.002853766 0.005398766 -0.003159975 9 1 -0.000326006 -0.001763277 -0.000483106 10 6 0.004714996 -0.005015981 -0.002953942 11 1 -0.000330945 -0.002707752 0.000493603 12 6 0.000864827 -0.007021342 -0.000849156 13 6 0.003628896 0.009936709 0.003730512 14 1 -0.000057693 -0.000112066 -0.000055569 15 1 -0.000816107 -0.000969793 -0.000471391 16 1 -0.000360630 -0.000016688 0.000111743 ------------------------------------------------------------------- Cartesian Forces: Max 0.009936709 RMS 0.003446257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.013762857 RMS 0.003827319 Search for a saddle point. Step number 11 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 9 10 11 Eigenvalues --- -0.11535 -0.00299 0.01642 0.02078 0.02291 Eigenvalues --- 0.02376 0.02479 0.02698 0.03106 0.04158 Eigenvalues --- 0.04327 0.04866 0.06364 0.06559 0.10308 Eigenvalues --- 0.11331 0.12197 0.12293 0.12364 0.12455 Eigenvalues --- 0.13832 0.14683 0.15270 0.16142 0.18091 Eigenvalues --- 0.21544 0.23009 0.28515 0.37978 0.39093 Eigenvalues --- 0.39267 0.39794 0.40187 0.40319 0.40373 Eigenvalues --- 0.40439 0.40758 0.42473 0.47905 0.52481 Eigenvalues --- 0.56648 0.825191000.000001000.000001000.00000 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 0.00007 0.15570 -0.15714 -0.01932 -0.00067 R6 R7 R8 R9 R10 1 -0.58413 -0.00469 -0.06707 0.01690 0.00241 R11 R12 R13 R14 R15 1 0.02432 0.59214 -0.02919 -0.09557 0.09270 R16 R17 R18 R19 R20 1 0.00384 0.01265 -0.16586 0.15730 -0.00109 R21 R22 A1 A2 A3 1 -0.01114 -0.00171 -0.03503 0.02600 0.01067 A4 A5 A6 A7 A8 1 -0.01257 -0.06366 -0.03828 0.04319 0.01262 A9 A10 A11 A12 A13 1 0.04039 0.03072 0.03552 0.04230 -0.01178 A14 A15 A16 A17 A18 1 0.02521 -0.02059 -0.03485 -0.03849 -0.02631 D1 D2 D3 D4 D5 1 0.13740 -0.08790 0.12730 -0.09800 -0.05367 D6 D7 D8 D9 D10 1 0.12262 -0.05586 0.12044 -0.12555 -0.10014 D11 D12 D13 D14 D15 1 0.05181 0.07722 0.10211 -0.09695 0.08614 D16 1 -0.11291 RFO step: Lambda0=8.344722891D-04 Lambda=-3.76992998D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.195 Iteration 1 RMS(Cart)= 0.03627617 RMS(Int)= 0.00061177 Iteration 2 RMS(Cart)= 0.00067285 RMS(Int)= 0.00013239 Iteration 3 RMS(Cart)= 0.00000029 RMS(Int)= 0.00013239 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03427 -0.00014 0.00000 -0.00079 -0.00079 2.03348 R2 2.60867 0.00051 0.00000 0.00273 0.00277 2.61144 R3 2.64643 -0.00160 0.00000 -0.00008 -0.00003 2.64640 R4 2.02698 0.00576 0.00000 -0.00692 -0.00684 2.02014 R5 2.03534 -0.00060 0.00000 -0.00005 -0.00005 2.03529 R6 3.89484 0.01376 0.00000 -0.05581 -0.05579 3.83905 R7 4.52136 -0.00179 0.00000 -0.03563 -0.03545 4.48591 R8 5.46945 -0.01081 0.00000 -0.14396 -0.14403 5.32542 R9 4.63154 -0.00191 0.00000 -0.14464 -0.14476 4.48678 R10 2.03449 0.00026 0.00000 -0.00140 -0.00140 2.03309 R11 2.04603 -0.00670 0.00000 -0.00191 -0.00207 2.04396 R12 3.78386 -0.01239 0.00000 -0.03313 -0.03303 3.75083 R13 4.54629 0.00085 0.00000 0.01263 0.01229 4.55858 R14 4.61367 -0.00104 0.00000 -0.05728 -0.05693 4.55674 R15 5.39755 0.00488 0.00000 -0.17138 -0.17152 5.22603 R16 2.03437 -0.00004 0.00000 -0.00104 -0.00104 2.03333 R17 2.03658 -0.00217 0.00000 -0.00306 -0.00286 2.03371 R18 2.65246 -0.00436 0.00000 -0.00388 -0.00385 2.64861 R19 2.60769 0.00319 0.00000 -0.00265 -0.00265 2.60504 R20 2.03348 -0.00003 0.00000 0.00015 0.00015 2.03364 R21 2.02922 0.00088 0.00000 0.00169 0.00160 2.03082 R22 2.03435 -0.00026 0.00000 0.00031 0.00031 2.03466 A1 2.05412 0.00192 0.00000 0.00360 0.00358 2.05770 A2 2.04913 -0.00181 0.00000 0.01244 0.01236 2.06149 A3 2.12208 0.00008 0.00000 -0.01521 -0.01510 2.10698 A4 2.09376 0.00056 0.00000 -0.00692 -0.00698 2.08678 A5 2.06866 -0.00034 0.00000 0.00573 0.00569 2.07436 A6 1.97759 -0.00165 0.00000 0.00896 0.00891 1.98650 A7 2.06114 0.00000 0.00000 0.02060 0.02030 2.08144 A8 2.08737 -0.00228 0.00000 -0.00533 -0.00539 2.08198 A9 1.96714 0.00308 0.00000 0.00816 0.00781 1.97495 A10 1.97633 -0.00056 0.00000 0.00801 0.00801 1.98434 A11 2.06212 0.00102 0.00000 0.00091 0.00091 2.06303 A12 2.05350 0.00237 0.00000 -0.00471 -0.00487 2.04863 A13 2.10503 -0.00128 0.00000 0.00069 0.00064 2.10567 A14 2.05559 0.00048 0.00000 0.00118 0.00121 2.05681 A15 2.06213 0.00077 0.00000 0.00083 0.00080 2.06293 A16 2.08644 -0.00125 0.00000 -0.00128 -0.00122 2.08522 A17 2.07956 0.00011 0.00000 -0.00343 -0.00347 2.07609 A18 1.98104 0.00076 0.00000 -0.00233 -0.00237 1.97867 D1 -2.85035 0.00538 0.00000 -0.03930 -0.03917 -2.88951 D2 -0.29473 0.00218 0.00000 -0.02191 -0.02190 -0.31663 D3 0.65947 0.00520 0.00000 -0.04461 -0.04447 0.61501 D4 -3.06810 0.00200 0.00000 -0.02721 -0.02720 -3.09530 D5 0.31315 0.00296 0.00000 -0.01231 -0.01238 0.30077 D6 2.82217 0.00541 0.00000 0.03016 0.03037 2.85254 D7 3.08752 0.00389 0.00000 -0.00877 -0.00885 3.07866 D8 -0.68665 0.00633 0.00000 0.03370 0.03390 -0.65275 D9 3.12001 -0.00163 0.00000 0.01408 0.01405 3.13406 D10 0.35153 -0.00173 0.00000 0.00591 0.00593 0.35747 D11 -0.68875 0.00248 0.00000 0.02350 0.02323 -0.66552 D12 2.82596 0.00238 0.00000 0.01532 0.01511 2.84107 D13 0.64857 0.00031 0.00000 -0.00773 -0.00785 0.64073 D14 -3.06461 -0.00017 0.00000 -0.02194 -0.02190 -3.08652 D15 -2.86750 0.00035 0.00000 0.00055 0.00039 -2.86711 D16 -0.29750 -0.00013 0.00000 -0.01366 -0.01367 -0.31116 Item Value Threshold Converged? Maximum Force 0.013763 0.000450 NO RMS Force 0.003827 0.000300 NO Maximum Displacement 0.104711 0.001800 NO RMS Displacement 0.036089 0.001200 NO Predicted change in Energy=-6.856387D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.060721 0.292936 0.113653 2 6 0 0.024467 0.004211 1.146759 3 6 0 1.276781 0.048565 1.729365 4 1 0 1.441186 -0.442730 2.664454 5 1 0 2.145378 0.074574 1.093079 6 6 0 -1.132606 0.025042 1.935370 7 1 0 -2.095407 0.048565 1.455846 8 1 0 -1.139898 -0.504769 2.878312 9 1 0 -2.056666 1.912315 3.218415 10 6 0 -1.169498 1.891389 2.609930 11 1 0 -1.271820 2.419507 1.677827 12 6 0 0.075242 1.951290 3.251389 13 6 0 1.244191 1.919057 2.521417 14 1 0 0.117989 1.680570 4.292057 15 1 0 1.287408 2.417030 1.570074 16 1 0 2.185316 1.914888 3.044427 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.076070 0.000000 3 C 2.111671 1.381914 0.000000 4 H 3.050166 2.123734 1.069014 0.000000 5 H 2.423599 2.122756 1.077031 1.797973 0.000000 6 C 2.130577 1.400414 2.418292 2.715654 3.384831 7 H 2.449723 2.142748 3.383263 3.769562 4.256352 8 H 3.073157 2.147809 2.732507 2.590671 3.783613 9 H 4.030599 3.501961 4.099110 4.253008 5.054851 10 C 3.164781 2.669806 3.186798 3.502393 4.073089 11 H 2.904429 2.792141 3.481292 4.065248 4.185437 12 C 3.551621 2.867606 2.716729 2.818090 3.530698 13 C 3.185027 2.654062 2.031539 2.374301 2.500881 14 H 4.406419 3.565365 3.251712 2.984685 4.113756 15 H 2.906955 2.756068 2.373839 3.065867 2.539830 16 H 4.032970 3.452694 2.457231 2.501294 2.682556 6 7 8 9 10 6 C 0.000000 7 H 1.075864 0.000000 8 H 1.081615 1.800718 0.000000 9 H 2.462091 2.565485 2.607380 0.000000 10 C 1.984854 2.363307 2.411323 1.075992 0.000000 11 H 2.412297 2.519709 3.163852 1.801843 1.076195 12 C 2.627020 3.399420 2.765498 2.132519 1.401583 13 C 3.095143 3.973298 3.418507 3.373649 2.415470 14 H 3.139862 3.950526 2.890789 2.436296 2.128760 15 H 3.422209 4.131115 4.017488 3.762260 2.719189 16 H 3.976195 4.932680 4.115748 4.245549 3.382915 11 12 13 14 15 11 H 0.000000 12 C 2.123653 0.000000 13 C 2.700446 1.378528 0.000000 14 H 3.051524 1.076154 2.111960 0.000000 15 H 2.561497 2.124402 1.074662 3.052721 0.000000 16 H 3.751536 2.120511 1.076695 2.425969 1.797804 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 1 0 -1.596931 -0.790647 1.285850 2 6 0 -1.268830 -0.603342 0.278282 3 6 0 -1.439946 0.669729 -0.231322 4 1 0 -1.345085 0.833881 -1.283390 5 1 0 -2.137689 1.333265 0.251244 6 6 0 -0.332073 -1.479212 -0.284299 7 1 0 -0.176537 -2.443414 0.166929 8 1 0 -0.188551 -1.483161 -1.356343 9 1 0 2.123627 -1.354695 -0.158112 10 6 0 1.399699 -0.685756 0.273407 11 1 0 1.306943 -0.779495 1.341492 12 6 0 1.275512 0.598479 -0.274090 13 6 0 0.358012 1.493193 0.233869 14 1 0 1.638559 0.755521 -1.274910 15 1 0 0.171859 1.516241 1.292034 16 1 0 0.249558 2.453962 -0.239875 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5972990 4.0516448 2.4806644 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 231.9622281129 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) = -231.618196731 A.U. after 14 cycles Convg = 0.2285D-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 1 -0.000838515 -0.000209551 0.000220561 2 6 -0.000875582 -0.001711311 0.000579084 3 6 -0.005136033 -0.007473031 -0.004628081 4 1 -0.000101976 -0.001988439 0.003290629 5 1 -0.000229536 0.002934581 0.001305494 6 6 -0.006045514 0.009316287 0.003107464 7 1 0.000673552 -0.005716474 -0.002869293 8 1 0.001547690 0.003424973 -0.004029530 9 1 -0.000779226 -0.001797142 -0.000612858 10 6 0.008243943 -0.004552911 0.000430242 11 1 -0.001348077 -0.002889667 -0.000685154 12 6 -0.000104082 -0.001274179 0.002189408 13 6 0.006274547 0.012317763 0.001403526 14 1 -0.000160026 0.000077028 -0.000002735 15 1 -0.000844426 -0.000169565 0.000349815 16 1 -0.000276736 -0.000288362 -0.000048571 ------------------------------------------------------------------- Cartesian Forces: Max 0.012317763 RMS 0.003658995 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.015795806 RMS 0.004877754 Search for a saddle point. Step number 12 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 Eigenvalues --- -0.11534 0.00962 0.01581 0.01894 0.02217 Eigenvalues --- 0.02327 0.02378 0.02524 0.03076 0.04093 Eigenvalues --- 0.04222 0.04866 0.06551 0.07839 0.10816 Eigenvalues --- 0.11671 0.12232 0.12370 0.12462 0.13200 Eigenvalues --- 0.14085 0.15018 0.15869 0.17063 0.18435 Eigenvalues --- 0.21642 0.23787 0.28810 0.38129 0.39092 Eigenvalues --- 0.39270 0.39788 0.40191 0.40329 0.40374 Eigenvalues --- 0.40462 0.40821 0.43063 0.47900 0.52500 Eigenvalues --- 0.56895 0.888301000.000001000.000001000.00000 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 -0.00029 -0.15296 0.14667 0.02710 -0.00071 R6 R7 R8 R9 R10 1 0.61735 0.02044 0.05988 -0.01106 -0.00245 R11 R12 R13 R14 R15 1 -0.02173 -0.53756 0.01450 0.04878 -0.06236 R16 R17 R18 R19 R20 1 -0.00187 0.00065 0.15874 -0.13875 0.00009 R21 R22 A1 A2 A3 1 0.00238 0.00137 0.04128 -0.03960 -0.00321 A4 A5 A6 A7 A8 1 0.03074 0.06053 0.02307 -0.06090 -0.04607 A9 A10 A11 A12 A13 1 -0.01249 -0.03797 -0.03947 -0.04775 -0.00472 A14 A15 A16 A17 A18 1 -0.01944 0.02717 0.04126 0.05254 0.02724 D1 D2 D3 D4 D5 1 -0.11261 0.11349 -0.09995 0.12614 0.09493 D6 D7 D8 D9 D10 1 -0.12961 0.09862 -0.12592 0.13179 0.11706 D11 D12 D13 D14 D15 1 -0.07555 -0.09028 -0.10911 0.12426 -0.10386 D16 1 0.12952 RFO step: Lambda0=4.443779079D-04 Lambda=-2.92335228D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.04817547 RMS(Int)= 0.00113940 Iteration 2 RMS(Cart)= 0.00106736 RMS(Int)= 0.00040869 Iteration 3 RMS(Cart)= 0.00000059 RMS(Int)= 0.00040869 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03348 -0.00020 0.00000 -0.00042 -0.00042 2.03306 R2 2.61144 0.00165 0.00000 0.00907 0.00927 2.62071 R3 2.64640 -0.00364 0.00000 -0.01716 -0.01696 2.62944 R4 2.02014 0.00734 0.00000 0.00910 0.00885 2.02900 R5 2.03529 -0.00089 0.00000 -0.00185 -0.00185 2.03344 R6 3.83905 0.01580 0.00000 0.00480 0.00514 3.84419 R7 4.48591 -0.00169 0.00000 0.05529 0.05472 4.54063 R8 5.32542 -0.01232 0.00000 -0.08152 -0.08211 5.24331 R9 4.48678 -0.00015 0.00000 0.05103 0.05179 4.53857 R10 2.03309 0.00055 0.00000 0.00016 0.00016 2.03324 R11 2.04396 -0.00652 0.00000 -0.01250 -0.01255 2.03141 R12 3.75083 -0.00788 0.00000 0.05599 0.05627 3.80711 R13 4.55858 0.00037 0.00000 -0.05774 -0.05791 4.50067 R14 4.55674 -0.00411 0.00000 -0.02839 -0.02801 4.52873 R15 5.22603 0.01162 0.00000 0.03732 0.03678 5.26282 R16 2.03333 0.00026 0.00000 -0.00007 -0.00007 2.03326 R17 2.03371 -0.00091 0.00000 -0.00353 -0.00344 2.03028 R18 2.64861 -0.00599 0.00000 -0.01812 -0.01805 2.63055 R19 2.60504 0.00702 0.00000 0.01519 0.01529 2.62033 R20 2.03364 -0.00003 0.00000 -0.00048 -0.00048 2.03316 R21 2.03082 0.00046 0.00000 -0.00079 -0.00048 2.03033 R22 2.03466 -0.00026 0.00000 -0.00127 -0.00127 2.03338 A1 2.05770 0.00329 0.00000 0.00545 0.00517 2.06287 A2 2.06149 -0.00350 0.00000 0.00264 0.00241 2.06390 A3 2.10698 0.00034 0.00000 -0.00529 -0.00480 2.10218 A4 2.08678 0.00106 0.00000 -0.01268 -0.01226 2.07453 A5 2.07436 -0.00068 0.00000 0.00483 0.00466 2.07902 A6 1.98650 -0.00313 0.00000 0.00255 0.00235 1.98885 A7 2.08144 -0.00170 0.00000 -0.00562 -0.00578 2.07566 A8 2.08198 -0.00362 0.00000 -0.00867 -0.00845 2.07354 A9 1.97495 0.00493 0.00000 0.00808 0.00789 1.98284 A10 1.98434 -0.00134 0.00000 0.00513 0.00367 1.98801 A11 2.06303 0.00106 0.00000 0.01741 0.01616 2.07919 A12 2.04863 0.00357 0.00000 0.02938 0.02804 2.07667 A13 2.10567 -0.00267 0.00000 -0.00008 -0.00030 2.10536 A14 2.05681 0.00087 0.00000 0.00557 0.00555 2.06235 A15 2.06293 0.00158 0.00000 0.00025 0.00027 2.06319 A16 2.08522 -0.00192 0.00000 -0.00782 -0.00809 2.07713 A17 2.07609 0.00046 0.00000 0.00249 0.00251 2.07860 A18 1.97867 0.00075 0.00000 0.00907 0.00909 1.98776 D1 -2.88951 0.00942 0.00000 0.00909 0.00899 -2.88053 D2 -0.31663 0.00316 0.00000 -0.00019 -0.00015 -0.31678 D3 0.61501 0.00973 0.00000 -0.00010 -0.00019 0.61481 D4 -3.09530 0.00348 0.00000 -0.00938 -0.00933 -3.10462 D5 0.30077 0.00568 0.00000 0.01396 0.01393 0.31470 D6 2.85254 0.00656 0.00000 0.00514 0.00502 2.85756 D7 3.07866 0.00673 0.00000 0.02374 0.02367 3.10234 D8 -0.65275 0.00761 0.00000 0.01492 0.01476 -0.63798 D9 3.13406 -0.00206 0.00000 -0.03217 -0.03262 3.10144 D10 0.35747 -0.00177 0.00000 -0.04970 -0.04991 0.30756 D11 -0.66552 0.00254 0.00000 0.04992 0.05001 -0.61551 D12 2.84107 0.00283 0.00000 0.03239 0.03272 2.87379 D13 0.64073 0.00138 0.00000 -0.02765 -0.02709 0.61364 D14 -3.08652 0.00031 0.00000 -0.01775 -0.01761 -3.10413 D15 -2.86711 0.00094 0.00000 -0.00898 -0.00872 -2.87583 D16 -0.31116 -0.00013 0.00000 0.00091 0.00076 -0.31040 Item Value Threshold Converged? Maximum Force 0.015796 0.000450 NO RMS Force 0.004878 0.000300 NO Maximum Displacement 0.122414 0.001800 NO RMS Displacement 0.048402 0.001200 NO Predicted change in Energy=-1.281212D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.046139 0.282078 0.103711 2 6 0 0.014390 0.004209 1.141293 3 6 0 1.254360 0.050253 1.760667 4 1 0 1.380902 -0.445479 2.704631 5 1 0 2.142631 0.067152 1.153564 6 6 0 -1.153032 0.025730 1.898108 7 1 0 -2.102016 0.025897 1.391067 8 1 0 -1.168727 -0.490544 2.840861 9 1 0 -2.031709 1.867782 3.254241 10 6 0 -1.146867 1.897658 2.642819 11 1 0 -1.285187 2.395517 1.700860 12 6 0 0.100492 1.952993 3.258267 13 6 0 1.262511 1.944711 2.501725 14 1 0 0.167331 1.677566 4.296167 15 1 0 1.268389 2.443779 1.550281 16 1 0 2.214013 1.953138 3.004112 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075849 0.000000 3 C 2.119091 1.386821 0.000000 4 H 3.054597 2.124523 1.073699 0.000000 5 H 2.437027 2.129207 1.076050 1.802451 0.000000 6 C 2.123861 1.391440 2.411437 2.700618 3.378973 7 H 2.439169 2.131205 3.376753 3.752114 4.251487 8 H 3.057636 2.129102 2.707514 2.553663 3.758069 9 H 4.047565 3.481950 4.041340 4.159225 5.008016 10 C 3.204492 2.681091 3.155470 3.447278 4.048386 11 H 2.924509 2.778556 3.457332 4.023288 4.179804 12 C 3.572770 2.878673 2.682283 2.774641 3.486618 13 C 3.198028 2.678457 2.034258 2.401707 2.473334 14 H 4.423759 3.574457 3.202895 2.917715 4.046133 15 H 2.914361 2.773318 2.402796 3.113357 2.563209 16 H 4.038942 3.479477 2.467400 2.556780 2.643212 6 7 8 9 10 6 C 0.000000 7 H 1.075947 0.000000 8 H 1.074974 1.799901 0.000000 9 H 2.450372 2.620859 2.545058 0.000000 10 C 2.014633 2.445952 2.396499 1.075953 0.000000 11 H 2.381651 2.525526 3.105240 1.802441 1.074375 12 C 2.671273 3.471481 2.784963 2.133907 1.392029 13 C 3.143515 4.029324 3.457802 3.379953 2.413964 14 H 3.197281 4.039499 2.933201 2.440813 2.123468 15 H 3.439655 4.151041 4.026833 3.758444 2.706539 16 H 4.034246 4.994425 4.176261 4.253940 3.380699 11 12 13 14 15 11 H 0.000000 12 C 2.131068 0.000000 13 C 2.708390 1.386619 0.000000 14 H 3.059556 1.075901 2.119152 0.000000 15 H 2.558468 2.126517 1.074407 3.056027 0.000000 16 H 3.760129 2.128747 1.076020 2.436031 1.802376 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 1 0 -1.800440 0.081411 -1.282015 2 6 0 -1.411075 0.065114 -0.279228 3 6 0 -1.041947 -1.157868 0.260523 4 1 0 -0.885306 -1.230595 1.320241 5 1 0 -1.413075 -2.062193 -0.189306 6 6 0 -0.912448 1.250078 0.253067 7 1 0 -1.186010 2.183187 -0.207511 8 1 0 -0.769056 1.320417 1.316110 9 1 0 1.398804 2.062762 0.208579 10 6 0 1.035662 1.161022 -0.252581 11 1 0 0.882254 1.245443 -1.312591 12 6 0 1.409736 -0.069957 0.278929 13 6 0 0.922082 -1.250253 -0.261264 14 1 0 1.801077 -0.092679 1.280876 15 1 0 0.759964 -1.310084 -1.321683 16 1 0 1.199734 -2.186480 0.190631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5882680 4.0270897 2.4693072 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 231.6693852770 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) = -231.619320984 A.U. after 14 cycles Convg = 0.2014D-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 1 -0.000152492 0.000039069 0.000024448 2 6 0.000792080 0.000170726 0.000093236 3 6 -0.000946204 -0.001867221 -0.001492859 4 1 0.000282980 0.000291447 0.000439971 5 1 -0.000009555 0.000601230 0.000253235 6 6 -0.001294202 0.001284018 0.001087581 7 1 -0.000018944 -0.000530762 -0.000328101 8 1 0.000276645 0.000469230 -0.000175151 9 1 0.000214546 0.000585813 0.000193713 10 6 0.000858431 -0.003972089 -0.001693707 11 1 0.000164078 0.000960404 0.000609578 12 6 0.000074186 0.000982982 0.000006643 13 6 -0.000061267 0.001796925 0.001083817 14 1 -0.000108198 -0.000050269 -0.000077170 15 1 -0.000001282 -0.000531135 0.000052215 16 1 -0.000070801 -0.000230367 -0.000077450 ------------------------------------------------------------------- Cartesian Forces: Max 0.003972089 RMS 0.000915012 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.003058898 RMS 0.000809861 Search for a saddle point. Step number 13 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 Eigenvalues --- -0.11890 0.01159 0.01571 0.01975 0.02305 Eigenvalues --- 0.02382 0.02493 0.02907 0.03259 0.04152 Eigenvalues --- 0.04337 0.04872 0.06758 0.08022 0.10918 Eigenvalues --- 0.11733 0.12278 0.12370 0.12492 0.13265 Eigenvalues --- 0.14154 0.15037 0.15898 0.17330 0.18665 Eigenvalues --- 0.21667 0.23896 0.29098 0.38338 0.39099 Eigenvalues --- 0.39271 0.39805 0.40187 0.40332 0.40378 Eigenvalues --- 0.40465 0.40859 0.43544 0.47942 0.52515 Eigenvalues --- 0.56981 0.932601000.000001000.000001000.00000 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 -0.00066 -0.15290 0.13881 0.02500 -0.00217 R6 R7 R8 R9 R10 1 0.61938 0.06489 -0.03801 -0.01377 -0.00318 R11 R12 R13 R14 R15 1 -0.01866 -0.51806 -0.04537 0.00089 -0.09480 R16 R17 R18 R19 R20 1 -0.00387 -0.00559 0.14102 -0.14198 -0.00127 R21 R22 A1 A2 A3 1 0.00086 -0.00040 0.03939 -0.02269 -0.01622 A4 A5 A6 A7 A8 1 0.03375 0.06833 0.02793 -0.05072 -0.08459 A9 A10 A11 A12 A13 1 0.00315 -0.00899 -0.03322 -0.04360 -0.00846 A14 A15 A16 A17 A18 1 -0.01366 0.02928 0.04824 0.06005 0.02618 D1 D2 D3 D4 D5 1 -0.14325 0.10809 -0.14042 0.11092 0.10396 D6 D7 D8 D9 D10 1 -0.13105 0.11344 -0.12158 0.11809 0.08933 D11 D12 D13 D14 D15 1 -0.04596 -0.07471 -0.14621 0.11427 -0.12579 D16 1 0.13470 RFO step: Lambda0=7.430149633D-05 Lambda=-1.07420138D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00779181 RMS(Int)= 0.00004428 Iteration 2 RMS(Cart)= 0.00005231 RMS(Int)= 0.00002069 Iteration 3 RMS(Cart)= 0.00000001 RMS(Int)= 0.00002069 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00010 0.00010 2.03316 R2 2.62071 -0.00002 0.00000 0.00355 0.00354 2.62425 R3 2.62944 0.00025 0.00000 -0.00237 -0.00237 2.62707 R4 2.02900 0.00102 0.00000 0.00064 0.00064 2.02964 R5 2.03344 -0.00014 0.00000 -0.00002 -0.00002 2.03342 R6 3.84419 0.00306 0.00000 -0.02076 -0.02077 3.82342 R7 4.54063 -0.00096 0.00000 -0.01722 -0.01722 4.52341 R8 5.24331 -0.00110 0.00000 0.00982 0.00983 5.25314 R9 4.53857 -0.00079 0.00000 -0.01452 -0.01454 4.52403 R10 2.03324 0.00017 0.00000 0.00029 0.00029 2.03354 R11 2.03141 -0.00071 0.00000 -0.00019 -0.00018 2.03123 R12 3.80711 -0.00287 0.00000 0.00928 0.00927 3.81638 R13 4.50067 0.00104 0.00000 0.02282 0.02283 4.52350 R14 4.52873 -0.00010 0.00000 -0.01170 -0.01173 4.51700 R15 5.26282 0.00128 0.00000 -0.00732 -0.00730 5.25552 R16 2.03326 -0.00008 0.00000 0.00016 0.00016 2.03341 R17 2.03028 -0.00067 0.00000 0.00030 0.00029 2.03056 R18 2.63055 -0.00125 0.00000 -0.00335 -0.00336 2.62720 R19 2.62033 -0.00004 0.00000 0.00375 0.00374 2.62407 R20 2.03316 -0.00007 0.00000 -0.00014 -0.00014 2.03302 R21 2.03033 0.00023 0.00000 -0.00061 -0.00061 2.02973 R22 2.03338 -0.00010 0.00000 -0.00007 -0.00007 2.03331 A1 2.06287 0.00036 0.00000 -0.00076 -0.00075 2.06212 A2 2.06390 -0.00062 0.00000 -0.00245 -0.00245 2.06146 A3 2.10218 0.00029 0.00000 0.00329 0.00328 2.10546 A4 2.07453 0.00034 0.00000 0.00255 0.00254 2.07707 A5 2.07902 0.00003 0.00000 -0.00200 -0.00200 2.07702 A6 1.98885 -0.00050 0.00000 -0.00295 -0.00295 1.98591 A7 2.07566 -0.00008 0.00000 -0.00044 -0.00045 2.07521 A8 2.07354 -0.00029 0.00000 0.00241 0.00238 2.07592 A9 1.98284 0.00060 0.00000 0.00305 0.00304 1.98588 A10 1.98801 0.00021 0.00000 -0.00172 -0.00180 1.98620 A11 2.07919 -0.00043 0.00000 -0.00401 -0.00408 2.07511 A12 2.07667 -0.00023 0.00000 -0.00515 -0.00521 2.07146 A13 2.10536 -0.00047 0.00000 -0.00302 -0.00303 2.10234 A14 2.06235 0.00002 0.00000 0.00026 0.00025 2.06260 A15 2.06319 0.00038 0.00000 -0.00013 -0.00014 2.06305 A16 2.07713 -0.00019 0.00000 -0.00172 -0.00173 2.07540 A17 2.07860 0.00010 0.00000 -0.00063 -0.00064 2.07796 A18 1.98776 0.00003 0.00000 -0.00167 -0.00168 1.98608 D1 -2.88053 0.00102 0.00000 0.00915 0.00915 -2.87138 D2 -0.31678 0.00062 0.00000 0.00373 0.00373 -0.31305 D3 0.61481 0.00106 0.00000 0.00941 0.00940 0.62422 D4 -3.10462 0.00067 0.00000 0.00399 0.00399 -3.10063 D5 0.31470 0.00054 0.00000 0.00121 0.00121 0.31591 D6 2.85756 0.00114 0.00000 0.01120 0.01120 2.86876 D7 3.10234 0.00068 0.00000 0.00129 0.00129 3.10362 D8 -0.63798 0.00129 0.00000 0.01127 0.01128 -0.62670 D9 3.10144 0.00048 0.00000 0.00401 0.00400 3.10544 D10 0.30756 0.00063 0.00000 0.01329 0.01326 0.32082 D11 -0.61551 -0.00031 0.00000 -0.01697 -0.01693 -0.63244 D12 2.87379 -0.00016 0.00000 -0.00770 -0.00767 2.86612 D13 0.61364 0.00043 0.00000 0.01237 0.01236 0.62599 D14 -3.10413 0.00031 0.00000 0.00430 0.00429 -3.09983 D15 -2.87583 0.00020 0.00000 0.00317 0.00317 -2.87266 D16 -0.31040 0.00009 0.00000 -0.00490 -0.00489 -0.31530 Item Value Threshold Converged? Maximum Force 0.003059 0.000450 NO RMS Force 0.000810 0.000300 NO Maximum Displacement 0.025322 0.001800 NO RMS Displacement 0.007777 0.001200 NO Predicted change in Energy=-1.671430D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.050146 0.278068 0.104102 2 6 0 0.012131 0.002419 1.142227 3 6 0 1.254195 0.056101 1.760991 4 1 0 1.389289 -0.443608 2.702052 5 1 0 2.140359 0.079764 1.151065 6 6 0 -1.155995 0.019541 1.895752 7 1 0 -2.103762 0.012497 1.386160 8 1 0 -1.170298 -0.485139 2.844676 9 1 0 -2.029721 1.876243 3.253788 10 6 0 -1.145181 1.896362 2.641386 11 1 0 -1.278910 2.402327 1.702916 12 6 0 0.098706 1.954535 3.259580 13 6 0 1.262485 1.938679 2.502231 14 1 0 0.163640 1.678573 4.297383 15 1 0 1.270989 2.440648 1.552698 16 1 0 2.213561 1.945431 3.005366 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075902 0.000000 3 C 2.120344 1.388695 0.000000 4 H 3.056491 2.128041 1.074037 0.000000 5 H 2.435933 2.129652 1.076037 1.800996 0.000000 6 C 2.121261 1.390184 2.414232 2.709816 3.379961 7 H 2.435475 2.129931 3.379094 3.760453 4.251159 8 H 3.057445 2.129362 2.710254 2.563894 3.761367 9 H 4.048877 3.484116 4.040478 4.168423 5.003833 10 C 3.202466 2.678408 3.149391 3.450026 4.039289 11 H 2.928915 2.782214 3.453226 4.027022 4.170160 12 C 3.576275 2.881221 2.680481 2.779844 3.482664 13 C 3.198695 2.676210 2.023267 2.394014 2.460056 14 H 4.426141 3.575955 3.202345 2.924201 4.045111 15 H 2.919003 2.774558 2.393686 3.107079 2.547721 16 H 4.040025 3.477481 2.457319 2.545374 2.631444 6 7 8 9 10 6 C 0.000000 7 H 1.076102 0.000000 8 H 1.074878 1.801740 0.000000 9 H 2.460691 2.639520 2.545998 0.000000 10 C 2.019541 2.458337 2.390294 1.076035 0.000000 11 H 2.393734 2.547941 3.106907 1.801579 1.074528 12 C 2.679273 3.483113 2.781101 2.129874 1.390252 13 C 3.146419 4.035766 3.451173 3.377477 2.412055 14 H 3.203382 4.048721 2.927694 2.437005 2.121973 15 H 3.445243 4.160841 4.023595 3.755921 2.705433 16 H 4.036608 4.999734 4.169411 4.251111 3.378763 11 12 13 14 15 11 H 0.000000 12 C 2.126392 0.000000 13 C 2.704174 1.388600 0.000000 14 H 3.055491 1.075829 2.120775 0.000000 15 H 2.554607 2.126970 1.074084 3.056187 0.000000 16 H 3.755327 2.130099 1.075982 2.437765 1.801090 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 1 0 -1.805563 0.028259 -1.278301 2 6 0 -1.412834 0.022606 -0.276654 3 6 0 -0.999332 -1.190449 0.258123 4 1 0 -0.844408 -1.266536 1.318201 5 1 0 -1.338632 -2.104282 -0.197553 6 6 0 -0.956521 1.223401 0.254837 7 1 0 -1.266882 2.146268 -0.203408 8 1 0 -0.801414 1.296996 1.315916 9 1 0 1.341085 2.102676 0.201159 10 6 0 0.997457 1.190457 -0.254503 11 1 0 0.849113 1.265112 -1.316120 12 6 0 1.414247 -0.024580 0.277260 13 6 0 0.956677 -1.221250 -0.258297 14 1 0 1.806541 -0.032891 1.278981 15 1 0 0.799006 -1.289002 -1.318583 16 1 0 1.262989 -2.147713 0.195109 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5892401 4.0287489 2.4687967 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 231.6824217956 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) = -231.619316548 A.U. after 12 cycles Convg = 0.4826D-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 1 0.000017576 0.000003714 0.000015244 2 6 0.000041325 0.000027270 0.000119245 3 6 -0.000386778 -0.000369428 -0.000336403 4 1 -0.000175945 0.000040715 0.000168297 5 1 -0.000045376 0.000123347 -0.000001459 6 6 0.000027715 0.000554500 0.000903412 7 1 0.000020628 0.000049665 0.000098448 8 1 0.000151168 0.000020117 -0.000501398 9 1 -0.000103334 -0.000274248 -0.000160079 10 6 0.000195252 0.000208090 -0.000481079 11 1 -0.000163848 -0.000261224 0.000020733 12 6 0.000145501 -0.000799185 -0.000240526 13 6 0.000319357 0.000673515 0.000421070 14 1 0.000029100 0.000014407 0.000032500 15 1 -0.000050673 -0.000068803 -0.000135439 16 1 -0.000021667 0.000057549 0.000077436 ------------------------------------------------------------------- Cartesian Forces: Max 0.000903412 RMS 0.000285568 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001822531 RMS 0.000392718 Search for a saddle point. Step number 14 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 Eigenvalues --- -0.09675 0.00615 0.01480 0.02113 0.02298 Eigenvalues --- 0.02399 0.02503 0.02933 0.03383 0.04144 Eigenvalues --- 0.04603 0.04892 0.07016 0.08071 0.11023 Eigenvalues --- 0.11738 0.12348 0.12431 0.12563 0.13331 Eigenvalues --- 0.14300 0.14987 0.15891 0.17814 0.19230 Eigenvalues --- 0.21792 0.24237 0.29331 0.38338 0.39104 Eigenvalues --- 0.39271 0.39890 0.40187 0.40332 0.40378 Eigenvalues --- 0.40469 0.40885 0.44236 0.47969 0.52608 Eigenvalues --- 0.57216 0.975341000.000001000.000001000.00000 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 -0.00015 -0.14861 0.14075 0.02055 -0.00137 R6 R7 R8 R9 R10 1 0.59715 0.05252 -0.00712 -0.02343 -0.00292 R11 R12 R13 R14 R15 1 -0.00520 -0.50067 -0.03563 -0.04038 -0.09304 R16 R17 R18 R19 R20 1 -0.00354 -0.00040 0.14125 -0.14123 -0.00209 R21 R22 A1 A2 A3 1 -0.00379 -0.00060 0.03272 -0.02739 -0.00670 A4 A5 A6 A7 A8 1 0.04675 0.06600 0.02192 -0.05924 -0.09832 A9 A10 A11 A12 A13 1 0.00927 -0.00995 -0.04746 -0.06622 -0.01838 A14 A15 A16 A17 A18 1 -0.01291 0.03077 0.05298 0.06520 0.02121 D1 D2 D3 D4 D5 1 -0.13944 0.11644 -0.12977 0.12611 0.13053 D6 D7 D8 D9 D10 1 -0.13666 0.13273 -0.13445 0.12709 0.12238 D11 D12 D13 D14 D15 1 -0.09731 -0.10203 -0.12962 0.13406 -0.13364 D16 1 0.13004 RFO step: Lambda0=9.415475055D-06 Lambda=-3.04098561D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00815256 RMS(Int)= 0.00003105 Iteration 2 RMS(Cart)= 0.00002903 RMS(Int)= 0.00000718 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000718 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 -0.00001 0.00000 -0.00021 -0.00021 2.03295 R2 2.62425 -0.00023 0.00000 0.00115 0.00115 2.62541 R3 2.62707 -0.00033 0.00000 -0.00195 -0.00195 2.62511 R4 2.02964 0.00028 0.00000 0.00008 0.00008 2.02971 R5 2.03342 -0.00003 0.00000 -0.00008 -0.00008 2.03334 R6 3.82342 0.00103 0.00000 -0.01397 -0.01397 3.80945 R7 4.52341 -0.00030 0.00000 -0.01113 -0.01113 4.51228 R8 5.25314 -0.00065 0.00000 -0.00880 -0.00880 5.24435 R9 4.52403 0.00002 0.00000 -0.01210 -0.01209 4.51194 R10 2.03354 -0.00007 0.00000 -0.00036 -0.00036 2.03318 R11 2.03123 -0.00091 0.00000 -0.00265 -0.00265 2.02857 R12 3.81638 -0.00182 0.00000 -0.00420 -0.00420 3.81218 R13 4.52350 0.00025 0.00000 -0.00028 -0.00027 4.52323 R14 4.51700 0.00076 0.00000 -0.00462 -0.00462 4.51238 R15 5.25552 0.00013 0.00000 -0.02900 -0.02900 5.22652 R16 2.03341 0.00000 0.00000 0.00011 0.00011 2.03352 R17 2.03056 -0.00026 0.00000 -0.00020 -0.00020 2.03036 R18 2.62720 -0.00002 0.00000 -0.00167 -0.00167 2.62552 R19 2.62407 0.00023 0.00000 0.00195 0.00195 2.62602 R20 2.03302 0.00003 0.00000 0.00013 0.00013 2.03315 R21 2.02973 0.00025 0.00000 0.00030 0.00030 2.03003 R22 2.03331 0.00002 0.00000 0.00009 0.00009 2.03340 A1 2.06212 0.00019 0.00000 0.00142 0.00142 2.06354 A2 2.06146 0.00004 0.00000 0.00250 0.00250 2.06396 A3 2.10546 -0.00025 0.00000 -0.00456 -0.00456 2.10090 A4 2.07707 -0.00007 0.00000 -0.00235 -0.00235 2.07472 A5 2.07702 -0.00006 0.00000 -0.00008 -0.00009 2.07693 A6 1.98591 -0.00001 0.00000 0.00015 0.00014 1.98605 A7 2.07521 0.00022 0.00000 0.00276 0.00276 2.07797 A8 2.07592 -0.00001 0.00000 -0.00326 -0.00326 2.07266 A9 1.98588 0.00007 0.00000 0.00147 0.00147 1.98735 A10 1.98620 -0.00022 0.00000 -0.00163 -0.00166 1.98454 A11 2.07511 0.00022 0.00000 0.00342 0.00340 2.07851 A12 2.07146 0.00042 0.00000 0.00481 0.00478 2.07624 A13 2.10234 0.00022 0.00000 0.00057 0.00057 2.10290 A14 2.06260 -0.00008 0.00000 0.00032 0.00032 2.06292 A15 2.06305 -0.00011 0.00000 -0.00063 -0.00063 2.06242 A16 2.07540 -0.00011 0.00000 -0.00094 -0.00094 2.07446 A17 2.07796 -0.00009 0.00000 -0.00072 -0.00072 2.07724 A18 1.98608 0.00008 0.00000 0.00043 0.00043 1.98651 D1 -2.87138 0.00035 0.00000 0.00369 0.00368 -2.86770 D2 -0.31305 0.00009 0.00000 -0.00049 -0.00049 -0.31353 D3 0.62422 0.00041 0.00000 0.00517 0.00516 0.62938 D4 -3.10063 0.00014 0.00000 0.00099 0.00100 -3.09964 D5 0.31591 -0.00001 0.00000 0.00444 0.00444 0.32035 D6 2.86876 0.00050 0.00000 0.00669 0.00669 2.87545 D7 3.10362 -0.00004 0.00000 0.00275 0.00275 3.10637 D8 -0.62670 0.00048 0.00000 0.00499 0.00499 -0.62171 D9 3.10544 -0.00027 0.00000 -0.00492 -0.00492 3.10052 D10 0.32082 -0.00032 0.00000 -0.00559 -0.00560 0.31522 D11 -0.63244 0.00040 0.00000 0.00635 0.00636 -0.62608 D12 2.86612 0.00035 0.00000 0.00568 0.00569 2.87180 D13 0.62599 0.00009 0.00000 -0.00041 -0.00041 0.62559 D14 -3.09983 -0.00010 0.00000 -0.00251 -0.00251 -3.10234 D15 -2.87266 0.00014 0.00000 0.00046 0.00046 -2.87220 D16 -0.31530 -0.00004 0.00000 -0.00165 -0.00165 -0.31694 Item Value Threshold Converged? Maximum Force 0.001823 0.000450 NO RMS Force 0.000393 0.000300 NO Maximum Displacement 0.023298 0.001800 NO RMS Displacement 0.008153 0.001200 NO Predicted change in Energy=-1.051036D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.056032 0.279578 0.103627 2 6 0 0.009103 0.004356 1.141574 3 6 0 1.251943 0.061346 1.759855 4 1 0 1.387508 -0.441708 2.699110 5 1 0 2.137600 0.086940 1.149342 6 6 0 -1.154328 0.020429 1.900461 7 1 0 -2.105886 0.008479 1.398488 8 1 0 -1.158127 -0.479315 2.850508 9 1 0 -2.032248 1.874206 3.242709 10 6 0 -1.143830 1.898838 2.636013 11 1 0 -1.276447 2.402147 1.696082 12 6 0 0.097524 1.951083 3.257827 13 6 0 1.264866 1.934766 2.504089 14 1 0 0.158717 1.671685 4.295011 15 1 0 1.277168 2.440318 1.556318 16 1 0 2.213812 1.939292 3.011361 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075789 0.000000 3 C 2.121677 1.389306 0.000000 4 H 3.056239 2.127180 1.074077 0.000000 5 H 2.437756 2.130113 1.075997 1.801080 0.000000 6 C 2.121797 1.389150 2.410723 2.704134 3.377187 7 H 2.439685 2.130540 3.377632 3.754742 4.251518 8 H 3.055468 2.125281 2.700050 2.550410 3.751856 9 H 4.037586 3.475374 4.033761 4.165776 4.996413 10 C 3.196606 2.674260 3.143845 3.448160 4.032487 11 H 2.920724 2.776602 3.446183 4.023709 4.161109 12 C 3.573023 2.876820 2.673521 2.775189 3.476011 13 C 3.201037 2.675793 2.015876 2.387614 2.451829 14 H 4.421740 3.570230 3.196147 2.919462 4.040127 15 H 2.925155 2.777393 2.387796 3.102293 2.538574 16 H 4.044967 3.478624 2.453190 2.539575 2.627571 6 7 8 9 10 6 C 0.000000 7 H 1.075910 0.000000 8 H 1.073475 1.801264 0.000000 9 H 2.451298 2.624406 2.541057 0.000000 10 C 2.017317 2.455703 2.387849 1.076092 0.000000 11 H 2.393589 2.550721 3.106368 1.800559 1.074420 12 C 2.671517 3.476473 2.765755 2.131213 1.389368 13 C 3.143493 4.036694 3.437831 3.379377 2.412573 14 H 3.191333 4.035409 2.906453 2.438993 2.121439 15 H 3.447676 4.169389 4.016197 3.757211 2.705582 16 H 4.032431 4.998919 4.152770 4.252856 3.378799 11 12 13 14 15 11 H 0.000000 12 C 2.128451 0.000000 13 C 2.707322 1.389631 0.000000 14 H 3.057402 1.075898 2.121362 0.000000 15 H 2.557722 2.127450 1.074245 3.056496 0.000000 16 H 3.758471 2.130624 1.076032 2.437783 1.801521 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 1 0 -1.805612 -0.006043 1.278738 2 6 0 -1.412137 -0.003349 0.277493 3 6 0 -0.977002 1.204100 -0.254387 4 1 0 -0.824219 1.278620 -1.314928 5 1 0 -1.300885 2.122557 0.203114 6 6 0 -0.972121 -1.206613 -0.259425 7 1 0 -1.296656 -2.128938 0.189546 8 1 0 -0.812911 -1.271762 -1.319027 9 1 0 1.299581 -2.125276 -0.193922 10 6 0 0.977233 -1.204292 0.259788 11 1 0 0.824312 -1.275827 1.320861 12 6 0 1.410606 0.001395 -0.277660 13 6 0 0.973513 1.208274 0.254757 14 1 0 1.800190 0.000123 -1.280546 15 1 0 0.820492 1.281886 1.315497 16 1 0 1.295151 2.127568 -0.202725 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5923041 4.0439697 2.4761341 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 231.8870644170 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) = -231.619312225 A.U. after 12 cycles Convg = 0.8171D-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 1 -0.000036575 -0.000009663 -0.000011661 2 6 -0.000087878 -0.000018162 -0.000069150 3 6 0.000494189 -0.000027379 -0.000079036 4 1 -0.000005740 -0.000181926 0.000060682 5 1 0.000014212 -0.000188408 -0.000052445 6 6 0.000045831 -0.000103461 -0.000717635 7 1 -0.000058388 0.000076744 -0.000013821 8 1 -0.000239456 -0.000419936 0.000422130 9 1 0.000194522 0.000173919 0.000215611 10 6 -0.000166485 0.000058688 0.000216224 11 1 0.000240249 -0.000161443 0.000016707 12 6 -0.000034152 0.000459475 0.000042487 13 6 -0.000266625 0.000048925 -0.000103248 14 1 -0.000051842 0.000047413 -0.000021300 15 1 0.000010031 0.000190811 0.000072336 16 1 -0.000051894 0.000054405 0.000022119 ------------------------------------------------------------------- Cartesian Forces: Max 0.000717635 RMS 0.000199902 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001019633 RMS 0.000251082 Search for a saddle point. Step number 15 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 Eigenvalues --- -0.09739 0.01011 0.01242 0.02055 0.02308 Eigenvalues --- 0.02377 0.02521 0.03037 0.03379 0.04110 Eigenvalues --- 0.04587 0.04888 0.07202 0.08120 0.11047 Eigenvalues --- 0.11762 0.12349 0.12465 0.12760 0.13351 Eigenvalues --- 0.14332 0.14920 0.15907 0.17971 0.19306 Eigenvalues --- 0.21821 0.24380 0.29399 0.38324 0.39105 Eigenvalues --- 0.39272 0.39918 0.40188 0.40332 0.40378 Eigenvalues --- 0.40470 0.40925 0.44507 0.47978 0.52677 Eigenvalues --- 0.57348 1.001341000.000001000.000001000.00000 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 -0.00007 -0.14887 0.13881 0.01875 -0.00122 R6 R7 R8 R9 R10 1 0.58161 0.06697 -0.02712 -0.00616 -0.00268 R11 R12 R13 R14 R15 1 -0.00683 -0.51213 -0.07583 -0.02316 -0.00672 R16 R17 R18 R19 R20 1 -0.00299 -0.00062 0.14282 -0.13811 -0.00211 R21 R22 A1 A2 A3 1 -0.00293 -0.00004 0.02982 -0.02729 -0.00731 A4 A5 A6 A7 A8 1 0.04984 0.06467 0.01740 -0.06463 -0.09794 A9 A10 A11 A12 A13 1 0.00318 -0.01254 -0.04486 -0.06531 -0.02010 A14 A15 A16 A17 A18 1 -0.01230 0.02875 0.05495 0.06666 0.01564 D1 D2 D3 D4 D5 1 -0.15146 0.09534 -0.13111 0.11569 0.12524 D6 D7 D8 D9 D10 1 -0.16523 0.11627 -0.17420 0.11773 0.12319 D11 D12 D13 D14 D15 1 -0.11246 -0.10699 -0.12054 0.13596 -0.13419 D16 1 0.12231 RFO step: Lambda0=1.075658443D-06 Lambda=-2.14643594D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00562315 RMS(Int)= 0.00001343 Iteration 2 RMS(Cart)= 0.00001529 RMS(Int)= 0.00000119 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000119 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03295 0.00001 0.00000 0.00011 0.00011 2.03306 R2 2.62541 0.00025 0.00000 -0.00019 -0.00019 2.62521 R3 2.62511 0.00023 0.00000 0.00039 0.00039 2.62550 R4 2.02971 -0.00003 0.00000 0.00019 0.00019 2.02990 R5 2.03334 0.00004 0.00000 -0.00002 -0.00002 2.03332 R6 3.80945 -0.00014 0.00000 0.00784 0.00784 3.81730 R7 4.51228 0.00026 0.00000 0.00834 0.00834 4.52062 R8 5.24435 0.00043 0.00000 0.00509 0.00509 5.24943 R9 4.51194 0.00008 0.00000 0.01091 0.01091 4.52285 R10 2.03318 0.00006 0.00000 0.00024 0.00024 2.03342 R11 2.02857 0.00073 0.00000 0.00131 0.00131 2.02988 R12 3.81218 0.00102 0.00000 0.00442 0.00442 3.81660 R13 4.52323 -0.00040 0.00000 -0.00377 -0.00377 4.51946 R14 4.51238 -0.00036 0.00000 0.00605 0.00605 4.51843 R15 5.22652 0.00011 0.00000 0.02080 0.02080 5.24732 R16 2.03352 -0.00004 0.00000 -0.00009 -0.00009 2.03342 R17 2.03036 0.00010 0.00000 -0.00022 -0.00022 2.03014 R18 2.62552 -0.00022 0.00000 0.00010 0.00010 2.62563 R19 2.62602 -0.00030 0.00000 -0.00071 -0.00071 2.62531 R20 2.03315 -0.00004 0.00000 -0.00006 -0.00006 2.03310 R21 2.03003 -0.00012 0.00000 -0.00004 -0.00004 2.02999 R22 2.03340 -0.00004 0.00000 -0.00010 -0.00010 2.03331 A1 2.06354 -0.00012 0.00000 -0.00082 -0.00082 2.06272 A2 2.06396 -0.00002 0.00000 -0.00098 -0.00099 2.06297 A3 2.10090 0.00016 0.00000 0.00219 0.00219 2.10310 A4 2.07472 -0.00012 0.00000 0.00007 0.00007 2.07479 A5 2.07693 0.00002 0.00000 -0.00026 -0.00026 2.07667 A6 1.98605 0.00013 0.00000 0.00025 0.00025 1.98630 A7 2.07797 -0.00006 0.00000 -0.00085 -0.00085 2.07712 A8 2.07266 0.00004 0.00000 0.00270 0.00270 2.07536 A9 1.98735 -0.00010 0.00000 -0.00127 -0.00127 1.98608 A10 1.98454 0.00033 0.00000 0.00170 0.00170 1.98624 A11 2.07851 -0.00032 0.00000 -0.00148 -0.00148 2.07702 A12 2.07624 -0.00029 0.00000 -0.00128 -0.00128 2.07496 A13 2.10290 -0.00007 0.00000 0.00037 0.00037 2.10327 A14 2.06292 0.00000 0.00000 -0.00017 -0.00017 2.06276 A15 2.06242 0.00009 0.00000 0.00023 0.00023 2.06265 A16 2.07446 0.00004 0.00000 0.00006 0.00006 2.07452 A17 2.07724 -0.00008 0.00000 -0.00033 -0.00033 2.07691 A18 1.98651 0.00001 0.00000 0.00005 0.00005 1.98657 D1 -2.86770 -0.00026 0.00000 -0.00211 -0.00211 -2.86981 D2 -0.31353 -0.00017 0.00000 -0.00191 -0.00191 -0.31544 D3 0.62938 -0.00031 0.00000 -0.00311 -0.00311 0.62628 D4 -3.09964 -0.00022 0.00000 -0.00290 -0.00290 -3.10254 D5 0.32035 -0.00011 0.00000 -0.00488 -0.00488 0.31547 D6 2.87545 -0.00036 0.00000 -0.00422 -0.00422 2.87123 D7 3.10637 -0.00008 0.00000 -0.00385 -0.00385 3.10252 D8 -0.62171 -0.00034 0.00000 -0.00319 -0.00319 -0.62491 D9 3.10052 0.00026 0.00000 0.00139 0.00139 3.10191 D10 0.31522 0.00018 0.00000 -0.00002 -0.00002 0.31520 D11 -0.62608 -0.00014 0.00000 -0.00001 -0.00001 -0.62609 D12 2.87180 -0.00023 0.00000 -0.00142 -0.00142 2.87039 D13 0.62559 -0.00004 0.00000 -0.00024 -0.00024 0.62535 D14 -3.10234 -0.00008 0.00000 -0.00063 -0.00063 -3.10297 D15 -2.87220 0.00003 0.00000 0.00109 0.00109 -2.87111 D16 -0.31694 -0.00002 0.00000 0.00070 0.00070 -0.31624 Item Value Threshold Converged? Maximum Force 0.001020 0.000450 NO RMS Force 0.000251 0.000300 YES Maximum Displacement 0.014902 0.001800 NO RMS Displacement 0.005629 0.001200 NO Predicted change in Energy=-1.020353D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.052069 0.280516 0.104195 2 6 0 0.010806 0.003832 1.141952 3 6 0 1.253050 0.058265 1.761431 4 1 0 1.386509 -0.444443 2.701287 5 1 0 2.139226 0.081442 1.151591 6 6 0 -1.155129 0.019413 1.897373 7 1 0 -2.104815 0.012999 1.391496 8 1 0 -1.166012 -0.484366 2.846016 9 1 0 -2.030121 1.873873 3.249972 10 6 0 -1.144189 1.897668 2.639706 11 1 0 -1.278730 2.399596 1.699443 12 6 0 0.098701 1.953038 3.258294 13 6 0 1.264110 1.937513 2.502248 14 1 0 0.162601 1.676672 4.296096 15 1 0 1.273469 2.441336 1.553548 16 1 0 2.213936 1.945087 3.007725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075847 0.000000 3 C 2.121123 1.389203 0.000000 4 H 3.056135 2.127213 1.074177 0.000000 5 H 2.436892 2.129856 1.075988 1.801304 0.000000 6 C 2.121415 1.389355 2.412325 2.705802 3.378285 7 H 2.437720 2.130307 3.378485 3.756880 4.251367 8 H 3.056714 2.127692 2.706037 2.556933 3.757102 9 H 4.043191 3.479394 4.036260 4.165213 4.999946 10 C 3.199488 2.676545 3.146668 3.448725 4.036579 11 H 2.922330 2.777298 3.448997 4.024394 4.166101 12 C 3.573291 2.878547 2.676432 2.777881 3.479197 13 C 3.198222 2.675873 2.020026 2.393389 2.456644 14 H 4.423503 3.573523 3.198883 2.922413 4.042242 15 H 2.920072 2.775816 2.392208 3.107701 2.545624 16 H 4.041790 3.478989 2.456959 2.547233 2.631347 6 7 8 9 10 6 C 0.000000 7 H 1.076038 0.000000 8 H 1.074167 1.801208 0.000000 9 H 2.456452 2.631039 2.543846 0.000000 10 C 2.019658 2.456178 2.391051 1.076042 0.000000 11 H 2.391594 2.544227 3.105571 1.801420 1.074303 12 C 2.676397 3.479105 2.776763 2.130309 1.389421 13 C 3.146060 4.035738 3.448067 3.378624 2.412548 14 H 3.199499 4.042980 2.921991 2.437477 2.121359 15 H 3.447030 4.163639 4.022596 3.756804 2.705621 16 H 4.036298 4.999678 4.165627 4.251562 3.378563 11 12 13 14 15 11 H 0.000000 12 C 2.127615 0.000000 13 C 2.706299 1.389254 0.000000 14 H 3.056577 1.075869 2.121144 0.000000 15 H 2.556707 2.127129 1.074224 3.056192 0.000000 16 H 3.757246 2.130040 1.075980 2.437196 1.801492 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 1 0 1.803751 0.005500 1.279753 2 6 0 1.412136 0.004643 0.277714 3 6 0 0.981079 -1.202781 -0.257265 4 1 0 0.828404 -1.275104 -1.318075 5 1 0 1.308115 -2.121181 0.198081 6 6 0 0.972465 1.209528 -0.256373 7 1 0 1.292719 2.130158 0.199406 8 1 0 0.817883 1.281807 -1.316899 9 1 0 -1.307839 2.121215 -0.199824 10 6 0 -0.981045 1.203024 0.256244 11 1 0 -0.827483 1.276420 1.316979 12 6 0 -1.412342 -0.005111 -0.277500 13 6 0 -0.972338 -1.209507 0.257151 14 1 0 -1.804257 -0.006996 -1.279445 15 1 0 -0.817732 -1.280268 1.317834 16 1 0 -1.293292 -2.130321 -0.197628 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5903671 4.0353592 2.4721594 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 231.7728023560 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) = -231.619321968 A.U. after 13 cycles Convg = 0.6771D-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 1 -0.000030161 0.000008519 0.000007227 2 6 -0.000120543 -0.000087326 0.000027394 3 6 0.000049312 -0.000024252 -0.000154096 4 1 -0.000008426 0.000084375 0.000106795 5 1 0.000025142 0.000002729 0.000001706 6 6 -0.000076453 0.000057390 -0.000073278 7 1 0.000037927 -0.000019769 -0.000021147 8 1 0.000074309 -0.000091216 0.000015051 9 1 0.000036999 0.000018705 0.000000258 10 6 0.000057811 0.000048600 -0.000016776 11 1 0.000040129 -0.000001131 0.000040530 12 6 -0.000098239 -0.000013049 0.000036468 13 6 -0.000017388 0.000041566 0.000073029 14 1 -0.000013969 0.000004254 -0.000008645 15 1 0.000026220 -0.000020603 -0.000028341 16 1 0.000017331 -0.000008792 -0.000006176 ------------------------------------------------------------------- Cartesian Forces: Max 0.000154096 RMS 0.000052617 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000251403 RMS 0.000063492 Search for a saddle point. Step number 16 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 Eigenvalues --- -0.08956 0.01056 0.01351 0.02045 0.02326 Eigenvalues --- 0.02368 0.02502 0.02980 0.03473 0.04398 Eigenvalues --- 0.04616 0.04886 0.07297 0.08158 0.10986 Eigenvalues --- 0.11778 0.12337 0.12472 0.12988 0.13346 Eigenvalues --- 0.14319 0.14802 0.15904 0.18069 0.19379 Eigenvalues --- 0.21857 0.24569 0.29548 0.38361 0.39109 Eigenvalues --- 0.39272 0.39989 0.40188 0.40342 0.40379 Eigenvalues --- 0.40471 0.41025 0.44719 0.48005 0.52710 Eigenvalues --- 0.57545 1.024691000.000001000.000001000.00000 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 -0.00001 -0.15517 0.14261 0.00787 -0.00212 R6 R7 R8 R9 R10 1 0.56879 0.08590 -0.01985 0.03006 -0.00082 R11 R12 R13 R14 R15 1 -0.00555 -0.51577 -0.08255 -0.04342 0.01393 R16 R17 R18 R19 R20 1 -0.00103 0.00365 0.14888 -0.14093 -0.00143 R21 R22 A1 A2 A3 1 -0.00634 -0.00094 0.02613 -0.02283 -0.00654 A4 A5 A6 A7 A8 1 0.05933 0.06028 0.01519 -0.06159 -0.08747 A9 A10 A11 A12 A13 1 -0.00163 -0.01528 -0.04664 -0.06709 -0.01561 A14 A15 A16 A17 A18 1 -0.01301 0.02438 0.05627 0.06597 0.01684 D1 D2 D3 D4 D5 1 -0.15204 0.09937 -0.13740 0.11401 0.11508 D6 D7 D8 D9 D10 1 -0.16195 0.11016 -0.16687 0.11589 0.12423 D11 D12 D13 D14 D15 1 -0.12547 -0.11713 -0.12333 0.13667 -0.13909 D16 1 0.12091 RFO step: Lambda0=7.175492782D-08 Lambda=-1.27615179D-06. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00101408 RMS(Int)= 0.00000044 Iteration 2 RMS(Cart)= 0.00000089 RMS(Int)= 0.00000010 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00001 0.00001 2.03307 R2 2.62521 0.00012 0.00000 0.00034 0.00034 2.62555 R3 2.62550 -0.00009 0.00000 -0.00029 -0.00029 2.62521 R4 2.02990 0.00015 0.00000 0.00037 0.00037 2.03027 R5 2.03332 0.00002 0.00000 0.00002 0.00002 2.03334 R6 3.81730 0.00025 0.00000 0.00031 0.00031 3.81761 R7 4.52062 -0.00008 0.00000 -0.00072 -0.00072 4.51990 R8 5.24943 -0.00006 0.00000 -0.00174 -0.00174 5.24769 R9 4.52285 -0.00016 0.00000 -0.00290 -0.00290 4.51995 R10 2.03342 -0.00002 0.00000 -0.00009 -0.00009 2.03333 R11 2.02988 0.00001 0.00000 0.00003 0.00003 2.02991 R12 3.81660 -0.00001 0.00000 0.00183 0.00183 3.81843 R13 4.51946 0.00004 0.00000 0.00082 0.00082 4.52028 R14 4.51843 0.00006 0.00000 0.00230 0.00230 4.52073 R15 5.24732 0.00003 0.00000 0.00039 0.00039 5.24771 R16 2.03342 -0.00003 0.00000 -0.00008 -0.00008 2.03334 R17 2.03014 -0.00006 0.00000 -0.00016 -0.00016 2.02998 R18 2.62563 -0.00014 0.00000 -0.00042 -0.00042 2.62521 R19 2.62531 0.00005 0.00000 0.00024 0.00024 2.62555 R20 2.03310 -0.00001 0.00000 -0.00003 -0.00003 2.03306 R21 2.02999 0.00006 0.00000 0.00011 0.00011 2.03010 R22 2.03331 0.00001 0.00000 0.00003 0.00003 2.03333 A1 2.06272 0.00004 0.00000 0.00007 0.00007 2.06278 A2 2.06297 -0.00004 0.00000 -0.00021 -0.00021 2.06276 A3 2.10310 0.00001 0.00000 0.00008 0.00008 2.10318 A4 2.07479 -0.00003 0.00000 -0.00026 -0.00026 2.07453 A5 2.07667 0.00002 0.00000 0.00032 0.00032 2.07699 A6 1.98630 -0.00001 0.00000 0.00017 0.00017 1.98647 A7 2.07712 -0.00001 0.00000 -0.00022 -0.00022 2.07690 A8 2.07536 -0.00010 0.00000 -0.00073 -0.00073 2.07463 A9 1.98608 0.00008 0.00000 0.00039 0.00039 1.98648 A10 1.98624 0.00003 0.00000 0.00038 0.00038 1.98662 A11 2.07702 -0.00002 0.00000 0.00008 0.00008 2.07710 A12 2.07496 -0.00003 0.00000 -0.00001 -0.00001 2.07495 A13 2.10327 -0.00007 0.00000 -0.00021 -0.00021 2.10306 A14 2.06276 0.00001 0.00000 0.00009 0.00009 2.06284 A15 2.06265 0.00005 0.00000 0.00020 0.00020 2.06285 A16 2.07452 0.00001 0.00000 0.00001 0.00001 2.07452 A17 2.07691 0.00001 0.00000 0.00018 0.00018 2.07709 A18 1.98657 -0.00002 0.00000 -0.00009 -0.00009 1.98648 D1 -2.86981 0.00004 0.00000 -0.00103 -0.00103 -2.87084 D2 -0.31544 0.00000 0.00000 -0.00056 -0.00056 -0.31600 D3 0.62628 0.00006 0.00000 -0.00080 -0.00080 0.62547 D4 -3.10254 0.00001 0.00000 -0.00034 -0.00034 -3.10288 D5 0.31547 0.00004 0.00000 0.00043 0.00043 0.31590 D6 2.87123 0.00001 0.00000 -0.00046 -0.00046 2.87077 D7 3.10252 0.00003 0.00000 0.00026 0.00026 3.10278 D8 -0.62491 0.00001 0.00000 -0.00063 -0.00063 -0.62554 D9 3.10191 0.00002 0.00000 0.00007 0.00007 3.10198 D10 0.31520 0.00002 0.00000 -0.00020 -0.00020 0.31500 D11 -0.62609 0.00002 0.00000 0.00101 0.00101 -0.62508 D12 2.87039 0.00002 0.00000 0.00075 0.00075 2.87113 D13 0.62535 0.00004 0.00000 -0.00008 -0.00008 0.62527 D14 -3.10297 0.00002 0.00000 0.00008 0.00008 -3.10289 D15 -2.87111 0.00003 0.00000 0.00017 0.00017 -2.87094 D16 -0.31624 0.00001 0.00000 0.00032 0.00032 -0.31592 Item Value Threshold Converged? Maximum Force 0.000251 0.000450 YES RMS Force 0.000063 0.000300 YES Maximum Displacement 0.002727 0.001800 NO RMS Displacement 0.001014 0.001200 YES Predicted change in Energy=-6.022063D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053273 0.279686 0.103802 2 6 0 0.010266 0.003432 1.141639 3 6 0 1.252925 0.058666 1.760617 4 1 0 1.386527 -0.443000 2.701234 5 1 0 2.139035 0.081499 1.150652 6 6 0 -1.155273 0.019031 1.897388 7 1 0 -2.104989 0.011741 1.391674 8 1 0 -1.165070 -0.484928 2.845966 9 1 0 -2.030117 1.874718 3.249441 10 6 0 -1.143876 1.898334 2.639692 11 1 0 -1.277543 2.399689 1.699096 12 6 0 0.098539 1.953191 3.258782 13 6 0 1.264245 1.937485 2.502966 14 1 0 0.161915 1.676830 4.296599 15 1 0 1.273988 2.441484 1.554295 16 1 0 2.214045 1.944583 3.008528 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075852 0.000000 3 C 2.121330 1.389383 0.000000 4 H 3.056460 2.127376 1.074373 0.000000 5 H 2.437496 2.130219 1.075997 1.801575 0.000000 6 C 2.121154 1.389202 2.412404 2.705621 3.378459 7 H 2.437201 2.129998 3.378448 3.756650 4.251435 8 H 3.056173 2.127121 2.705583 2.556043 3.756600 9 H 4.043152 3.479612 4.036459 4.164829 5.000237 10 C 3.200027 2.677099 3.146714 3.447981 4.036785 11 H 2.922022 2.776916 3.447817 4.022739 4.165070 12 C 3.574572 2.879522 2.677000 2.776960 3.480096 13 C 3.200021 2.676982 2.020190 2.391855 2.457375 14 H 4.424687 3.574497 3.199994 2.922078 4.043645 15 H 2.922143 2.776936 2.391827 3.106184 2.545735 16 H 4.043519 3.479940 2.457176 2.545539 2.632188 6 7 8 9 10 6 C 0.000000 7 H 1.075993 0.000000 8 H 1.074184 1.801414 0.000000 9 H 2.457025 2.632030 2.545393 0.000000 10 C 2.020625 2.457747 2.392266 1.075999 0.000000 11 H 2.392029 2.545873 3.106281 1.801536 1.074218 12 C 2.677016 3.480065 2.776968 2.130122 1.389200 13 C 3.146626 4.036730 3.447797 3.378459 2.412317 14 H 3.199920 4.043508 2.922058 2.437356 2.121201 15 H 3.447796 4.165043 4.022600 3.756574 2.705396 16 H 4.036667 5.000415 4.165017 4.251567 3.378433 11 12 13 14 15 11 H 0.000000 12 C 2.127342 0.000000 13 C 2.705647 1.389379 0.000000 14 H 3.056401 1.075852 2.121366 0.000000 15 H 2.555978 2.127295 1.074284 3.056408 0.000000 16 H 3.756717 2.130273 1.075994 2.437633 1.801503 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 1 0 1.804997 -0.000065 -1.279238 2 6 0 1.412761 0.000004 -0.277434 3 6 0 0.976867 1.206297 0.256644 4 1 0 0.822413 1.278143 1.317426 5 1 0 1.301030 2.125826 -0.198500 6 6 0 0.977120 -1.206107 0.256788 7 1 0 1.301409 -2.125609 -0.198309 8 1 0 0.822736 -1.277900 1.317393 9 1 0 -1.300528 -2.125834 0.198562 10 6 0 -0.977128 -1.206175 -0.256863 11 1 0 -0.822434 -1.278092 -1.317449 12 6 0 -1.412779 -0.000137 0.277514 13 6 0 -0.977015 1.206142 -0.256690 14 1 0 -1.804914 -0.000233 1.279356 15 1 0 -0.822607 1.277886 -1.317396 16 1 0 -1.301062 2.125733 0.198404 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5908954 4.0331471 2.4713741 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 231.7540207763 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) = -231.619322347 A.U. after 13 cycles Convg = 0.7212D-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 1 0.000006950 -0.000001566 -0.000004044 2 6 0.000023317 0.000099716 0.000016086 3 6 -0.000016294 -0.000036619 0.000161938 4 1 -0.000001013 0.000020049 -0.000094601 5 1 0.000001835 0.000020968 0.000009552 6 6 0.000024197 -0.000137143 -0.000048955 7 1 -0.000013321 0.000043607 0.000017375 8 1 -0.000007864 0.000000910 0.000048910 9 1 0.000003513 0.000023986 -0.000006393 10 6 -0.000030201 0.000018230 0.000015895 11 1 0.000003869 0.000019285 0.000001603 12 6 0.000009390 -0.000066853 -0.000042912 13 6 -0.000015917 -0.000005445 -0.000107733 14 1 0.000002219 -0.000001779 -0.000002719 15 1 0.000011854 0.000012584 0.000036949 16 1 -0.000002534 -0.000009931 -0.000000952 ------------------------------------------------------------------- Cartesian Forces: Max 0.000161938 RMS 0.000045126 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000214362 RMS 0.000044758 Search for a saddle point. Step number 17 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 Eigenvalues --- -0.09725 -0.00217 0.01350 0.01765 0.02326 Eigenvalues --- 0.02382 0.02515 0.02910 0.03593 0.04267 Eigenvalues --- 0.04574 0.04940 0.07546 0.09345 0.10851 Eigenvalues --- 0.11741 0.12451 0.12497 0.13085 0.13446 Eigenvalues --- 0.14288 0.14860 0.15961 0.18358 0.19697 Eigenvalues --- 0.21883 0.25597 0.30106 0.38368 0.39111 Eigenvalues --- 0.39274 0.40013 0.40191 0.40344 0.40380 Eigenvalues --- 0.40475 0.41785 0.44850 0.48062 0.52705 Eigenvalues --- 0.57615 1.043451000.000001000.000001000.00000 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 -0.00045 -0.15129 0.14317 0.01617 -0.00192 R6 R7 R8 R9 R10 1 0.56099 0.06913 0.06277 0.07482 0.00059 R11 R12 R13 R14 R15 1 -0.00658 -0.54039 -0.10737 -0.14725 -0.03691 R16 R17 R18 R19 R20 1 0.00191 0.00859 0.15234 -0.13882 -0.00066 R21 R22 A1 A2 A3 1 -0.00311 -0.00135 0.02077 -0.01736 -0.00573 A4 A5 A6 A7 A8 1 0.05227 0.04035 0.01226 -0.05532 -0.07702 A9 A10 A11 A12 A13 1 -0.00530 -0.02343 -0.05077 -0.06636 -0.01780 A14 A15 A16 A17 A18 1 -0.01251 0.02000 0.04431 0.05680 0.01881 D1 D2 D3 D4 D5 1 -0.09509 0.10085 -0.08439 0.11155 0.10941 D6 D7 D8 D9 D10 1 -0.14419 0.10629 -0.14732 0.09766 0.12594 D11 D12 D13 D14 D15 1 -0.16797 -0.13969 -0.09982 0.12586 -0.13455 D16 1 0.09112 RFO step: Lambda0=1.110309263D-07 Lambda=-2.16856380D-03. Linear search not attempted -- option 19 set. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.006 Iteration 1 RMS(Cart)= 0.04682802 RMS(Int)= 0.00120195 Iteration 2 RMS(Cart)= 0.00106495 RMS(Int)= 0.00037614 Iteration 3 RMS(Cart)= 0.00000120 RMS(Int)= 0.00037614 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00037614 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03307 0.00000 0.00000 -0.00004 -0.00004 2.03302 R2 2.62555 -0.00003 0.00000 -0.00973 -0.00964 2.61591 R3 2.62521 0.00001 0.00000 0.00277 0.00285 2.62806 R4 2.03027 -0.00014 0.00000 -0.01018 -0.01030 2.01997 R5 2.03334 0.00000 0.00000 -0.00068 -0.00068 2.03266 R6 3.81761 -0.00021 0.00000 0.01428 0.01443 3.83204 R7 4.51990 0.00006 0.00000 0.05731 0.05704 4.57694 R8 5.24769 0.00000 0.00000 -0.16791 -0.16815 5.07955 R9 4.51995 0.00010 0.00000 -0.03836 -0.03803 4.48192 R10 2.03333 0.00000 0.00000 0.00036 0.00036 2.03370 R11 2.02991 0.00003 0.00000 0.00027 0.00027 2.03018 R12 3.81843 -0.00001 0.00000 0.02350 0.02361 3.84203 R13 4.52028 0.00002 0.00000 0.03212 0.03209 4.55237 R14 4.52073 0.00005 0.00000 0.09791 0.09803 4.61875 R15 5.24771 -0.00003 0.00000 0.13482 0.13460 5.38231 R16 2.03334 -0.00001 0.00000 -0.00131 -0.00131 2.03203 R17 2.02998 0.00000 0.00000 -0.00167 -0.00165 2.02832 R18 2.62521 0.00001 0.00000 0.00242 0.00245 2.62766 R19 2.62555 -0.00001 0.00000 -0.00600 -0.00597 2.61957 R20 2.03306 0.00000 0.00000 -0.00033 -0.00033 2.03273 R21 2.03010 -0.00006 0.00000 -0.00176 -0.00161 2.02849 R22 2.03333 0.00000 0.00000 0.00007 0.00007 2.03340 A1 2.06278 -0.00001 0.00000 0.00410 0.00399 2.06677 A2 2.06276 0.00001 0.00000 -0.00040 -0.00049 2.06227 A3 2.10318 0.00001 0.00000 -0.00162 -0.00142 2.10176 A4 2.07453 0.00004 0.00000 0.01558 0.01440 2.08893 A5 2.07699 0.00001 0.00000 0.02568 0.02425 2.10124 A6 1.98647 -0.00001 0.00000 0.00660 0.00500 1.99147 A7 2.07690 0.00003 0.00000 -0.00666 -0.00672 2.07018 A8 2.07463 0.00004 0.00000 0.00645 0.00653 2.08116 A9 1.98648 -0.00002 0.00000 -0.00523 -0.00530 1.98117 A10 1.98662 0.00000 0.00000 0.00253 0.00253 1.98916 A11 2.07710 0.00000 0.00000 0.00481 0.00481 2.08191 A12 2.07495 -0.00001 0.00000 -0.00726 -0.00727 2.06768 A13 2.10306 0.00005 0.00000 0.00048 0.00038 2.10344 A14 2.06284 -0.00002 0.00000 0.00241 0.00237 2.06521 A15 2.06285 -0.00002 0.00000 0.00200 0.00199 2.06484 A16 2.07452 0.00003 0.00000 0.01632 0.01571 2.09023 A17 2.07709 -0.00001 0.00000 0.01391 0.01343 2.09051 A18 1.98648 -0.00001 0.00000 -0.00204 -0.00260 1.98388 D1 -2.87084 -0.00004 0.00000 -0.09231 -0.09267 -2.96351 D2 -0.31600 0.00003 0.00000 -0.00260 -0.00228 -0.31828 D3 0.62547 -0.00005 0.00000 -0.09881 -0.09917 0.52630 D4 -3.10288 0.00002 0.00000 -0.00910 -0.00878 -3.11166 D5 0.31590 -0.00005 0.00000 -0.02746 -0.02747 0.28843 D6 2.87077 0.00003 0.00000 -0.03911 -0.03918 2.83159 D7 3.10278 -0.00004 0.00000 -0.02007 -0.02009 3.08269 D8 -0.62554 0.00004 0.00000 -0.03172 -0.03180 -0.65734 D9 3.10198 0.00003 0.00000 0.01719 0.01714 3.11912 D10 0.31500 0.00001 0.00000 0.00144 0.00149 0.31649 D11 -0.62508 0.00001 0.00000 0.01815 0.01808 -0.60700 D12 2.87113 -0.00001 0.00000 0.00240 0.00243 2.87356 D13 0.62527 -0.00003 0.00000 -0.03735 -0.03722 0.58805 D14 -3.10289 0.00000 0.00000 0.01359 0.01376 -3.08913 D15 -2.87094 -0.00001 0.00000 -0.02152 -0.02150 -2.89244 D16 -0.31592 0.00002 0.00000 0.02942 0.02948 -0.28644 Item Value Threshold Converged? Maximum Force 0.000214 0.000450 YES RMS Force 0.000045 0.000300 YES Maximum Displacement 0.125044 0.001800 NO RMS Displacement 0.046757 0.001200 NO Predicted change in Energy=-1.039268D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.034943 0.311083 0.118403 2 6 0 0.014111 0.011719 1.150578 3 6 0 1.241847 0.046906 1.789058 4 1 0 1.348729 -0.396587 2.755746 5 1 0 2.152117 0.077695 1.216822 6 6 0 -1.164047 0.007785 1.889500 7 1 0 -2.102455 0.035690 1.363394 8 1 0 -1.204714 -0.545615 2.809430 9 1 0 -2.017247 1.859634 3.273149 10 6 0 -1.140486 1.892569 2.651468 11 1 0 -1.284779 2.407863 1.721029 12 6 0 0.114742 1.940163 3.247802 13 6 0 1.262875 1.956446 2.471190 14 1 0 0.201000 1.648824 4.279674 15 1 0 1.255760 2.453886 1.520002 16 1 0 2.228834 1.944378 2.945128 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075830 0.000000 3 C 2.119215 1.384280 0.000000 4 H 3.061197 2.127083 1.068923 0.000000 5 H 2.458501 2.140049 1.075636 1.799628 0.000000 6 C 2.122181 1.390711 2.408308 2.688483 3.384424 7 H 2.429084 2.127373 3.371301 3.746489 4.257303 8 H 3.056783 2.132591 2.716229 2.558351 3.767390 9 H 4.034843 3.470809 4.013752 4.085099 4.978693 10 C 3.184296 2.668963 3.134603 3.383386 4.024079 11 H 2.920100 2.784607 3.458697 3.983836 4.182842 12 C 3.531210 2.850854 2.642484 2.687981 3.427034 13 C 3.150739 2.661840 2.027828 2.371730 2.427734 14 H 4.377373 3.536422 3.138896 2.797024 3.956812 15 H 2.867403 2.764480 2.422011 3.108199 2.557667 16 H 3.972746 3.443919 2.431264 2.508101 2.545080 6 7 8 9 10 6 C 0.000000 7 H 1.076186 0.000000 8 H 1.074326 1.798576 0.000000 9 H 2.464098 2.642196 2.580788 0.000000 10 C 2.033117 2.456119 2.444140 1.075305 0.000000 11 H 2.409011 2.534502 3.148660 1.801705 1.073343 12 C 2.685958 3.477639 2.848197 2.133660 1.390495 13 C 3.166322 4.030132 3.530398 3.378123 2.410960 14 H 3.204574 4.051271 2.992191 2.445026 2.123688 15 H 3.460550 4.141233 4.088223 3.760217 2.708743 16 H 4.046775 4.990495 4.243552 4.259576 3.382490 11 12 13 14 15 11 H 0.000000 12 C 2.123309 0.000000 13 C 2.693894 1.386218 0.000000 14 H 3.054562 1.075676 2.119628 0.000000 15 H 2.548896 2.133337 1.073432 3.062096 0.000000 16 H 3.749496 2.135653 1.076029 2.445502 1.799293 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 1 0 1.707905 -0.402050 1.306001 2 6 0 1.362176 -0.305888 0.291785 3 6 0 0.691408 -1.373528 -0.279570 4 1 0 0.483463 -1.368177 -1.328057 5 1 0 0.770875 -2.357557 0.147471 6 6 0 1.231621 0.973052 -0.238633 7 1 0 1.721739 1.790650 0.260860 8 1 0 1.171966 1.095673 -1.304270 9 1 0 -0.813896 2.346947 -0.231363 10 6 0 -0.700824 1.386629 0.239045 11 1 0 -0.561512 1.435534 1.302185 12 6 0 -1.364544 0.286475 -0.292570 13 6 0 -1.215868 -0.968363 0.277411 14 1 0 -1.725242 0.347745 -1.304114 15 1 0 -1.082993 -1.059179 1.338708 16 1 0 -1.696126 -1.819845 -0.172222 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5815673 4.0558191 2.4876404 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 232.0211259426 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) = -231.618284164 A.U. after 14 cycles Convg = 0.2262D-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 1 0.000504842 -0.000549644 0.000016196 2 6 0.000441128 -0.005092993 -0.000942289 3 6 0.001756887 0.005231888 -0.004845854 4 1 -0.000078822 -0.004673795 0.001712304 5 1 -0.001084145 -0.002108114 -0.001534807 6 6 -0.000820848 0.004415343 -0.002815946 7 1 -0.000035205 -0.000773997 -0.000135409 8 1 0.001130633 0.002799889 0.001738955 9 1 -0.000033700 0.000273572 0.000481864 10 6 0.000876326 -0.004284729 0.001381414 11 1 -0.000619746 -0.000298950 -0.001011875 12 6 -0.000170293 0.005656885 0.001248737 13 6 0.000089636 -0.001747247 0.003955736 14 1 0.000105709 -0.000029447 -0.000032494 15 1 -0.001236214 -0.000558005 -0.000650835 16 1 -0.000826190 0.001739345 0.001434302 ------------------------------------------------------------------- Cartesian Forces: Max 0.005656885 RMS 0.002228210 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.010245113 RMS 0.002455812 Search for a saddle point. Step number 18 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 Eigenvalues --- -0.09869 0.00339 0.01422 0.01725 0.02298 Eigenvalues --- 0.02385 0.02488 0.02934 0.03728 0.04334 Eigenvalues --- 0.04573 0.04967 0.07568 0.09535 0.10922 Eigenvalues --- 0.11918 0.12464 0.12664 0.13158 0.13547 Eigenvalues --- 0.14366 0.14945 0.16073 0.18658 0.20091 Eigenvalues --- 0.21932 0.26680 0.30162 0.38281 0.39112 Eigenvalues --- 0.39275 0.39997 0.40191 0.40344 0.40380 Eigenvalues --- 0.40474 0.42508 0.44854 0.48093 0.52699 Eigenvalues --- 0.57655 1.046121000.000001000.000001000.00000 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 -0.00039 -0.15571 0.14210 0.01515 -0.00212 R6 R7 R8 R9 R10 1 0.56472 0.08765 0.01934 0.05374 0.00071 R11 R12 R13 R14 R15 1 -0.00385 -0.52988 -0.09068 -0.10609 0.02561 R16 R17 R18 R19 R20 1 0.00148 0.00776 0.15216 -0.14066 -0.00072 R21 R22 A1 A2 A3 1 -0.00432 -0.00127 0.02278 -0.01507 -0.01025 A4 A5 A6 A7 A8 1 0.04686 0.04178 0.00888 -0.05611 -0.08012 A9 A10 A11 A12 A13 1 -0.00695 -0.02264 -0.04927 -0.06863 -0.01663 A14 A15 A16 A17 A18 1 -0.01164 0.02002 0.04556 0.05504 0.01293 D1 D2 D3 D4 D5 1 -0.12878 0.09624 -0.11773 0.10729 0.09888 D6 D7 D8 D9 D10 1 -0.15990 0.09525 -0.16353 0.10277 0.12606 D11 D12 D13 D14 D15 1 -0.16230 -0.13901 -0.11060 0.12993 -0.13989 D16 1 0.10064 RFO step: Lambda0=9.168861657D-05 Lambda=-2.02530091D-03. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.03913758 RMS(Int)= 0.00082823 Iteration 2 RMS(Cart)= 0.00076273 RMS(Int)= 0.00033243 Iteration 3 RMS(Cart)= 0.00000125 RMS(Int)= 0.00033243 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00033243 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03302 -0.00019 0.00000 0.00010 0.00010 2.03312 R2 2.61591 -0.00043 0.00000 0.00813 0.00819 2.62410 R3 2.62806 0.00054 0.00000 -0.00257 -0.00251 2.62556 R4 2.01997 0.00476 0.00000 0.01017 0.01008 2.03005 R5 2.03266 -0.00016 0.00000 0.00026 0.00026 2.03292 R6 3.83204 0.01025 0.00000 -0.00274 -0.00263 3.82941 R7 4.57694 -0.00342 0.00000 -0.04746 -0.04768 4.52926 R8 5.07955 0.00337 0.00000 0.14436 0.14418 5.22372 R9 4.48192 -0.00401 0.00000 0.03338 0.03366 4.51558 R10 2.03370 0.00008 0.00000 -0.00020 -0.00020 2.03350 R11 2.03018 0.00314 0.00000 0.00211 0.00212 2.03230 R12 3.84203 0.00421 0.00000 -0.00709 -0.00701 3.83503 R13 4.55237 -0.00254 0.00000 -0.02621 -0.02621 4.52616 R14 4.61875 -0.00480 0.00000 -0.06943 -0.06936 4.54939 R15 5.38231 -0.00118 0.00000 -0.08430 -0.08446 5.29785 R16 2.03203 0.00030 0.00000 0.00121 0.00121 2.03324 R17 2.02832 0.00220 0.00000 0.00234 0.00234 2.03066 R18 2.62766 0.00039 0.00000 -0.00207 -0.00205 2.62561 R19 2.61957 -0.00210 0.00000 0.00465 0.00469 2.62426 R20 2.03273 -0.00001 0.00000 0.00032 0.00032 2.03305 R21 2.02849 0.00224 0.00000 0.00171 0.00183 2.03032 R22 2.03340 -0.00013 0.00000 -0.00021 -0.00021 2.03319 A1 2.06677 0.00005 0.00000 -0.00473 -0.00482 2.06194 A2 2.06227 0.00090 0.00000 0.00019 0.00012 2.06239 A3 2.10176 -0.00112 0.00000 0.00256 0.00271 2.10447 A4 2.08893 -0.00365 0.00000 -0.01500 -0.01602 2.07291 A5 2.10124 -0.00166 0.00000 -0.02216 -0.02339 2.07785 A6 1.99147 0.00248 0.00000 -0.00004 -0.00148 1.98999 A7 2.07018 0.00016 0.00000 0.00596 0.00592 2.07610 A8 2.08116 -0.00180 0.00000 -0.00466 -0.00461 2.07654 A9 1.98117 0.00040 0.00000 0.00332 0.00326 1.98444 A10 1.98916 -0.00006 0.00000 -0.00289 -0.00288 1.98627 A11 2.08191 -0.00083 0.00000 -0.00387 -0.00387 2.07803 A12 2.06768 0.00008 0.00000 0.00659 0.00659 2.07427 A13 2.10344 -0.00093 0.00000 0.00060 0.00051 2.10395 A14 2.06521 0.00059 0.00000 -0.00221 -0.00224 2.06297 A15 2.06484 0.00016 0.00000 -0.00231 -0.00230 2.06253 A16 2.09023 -0.00200 0.00000 -0.01545 -0.01599 2.07424 A17 2.09051 -0.00177 0.00000 -0.01362 -0.01405 2.07647 A18 1.98388 0.00174 0.00000 0.00546 0.00495 1.98884 D1 -2.96351 0.00330 0.00000 0.07637 0.07600 -2.88750 D2 -0.31828 -0.00248 0.00000 -0.00851 -0.00818 -0.32646 D3 0.52630 0.00365 0.00000 0.08274 0.08236 0.60866 D4 -3.11166 -0.00213 0.00000 -0.00215 -0.00182 -3.11348 D5 0.28843 0.00105 0.00000 0.01591 0.01590 0.30433 D6 2.83159 -0.00104 0.00000 0.02531 0.02525 2.85684 D7 3.08269 0.00053 0.00000 0.00860 0.00858 3.09127 D8 -0.65734 -0.00156 0.00000 0.01801 0.01793 -0.63942 D9 3.11912 -0.00006 0.00000 -0.01705 -0.01709 3.10203 D10 0.31649 0.00052 0.00000 -0.00365 -0.00361 0.31288 D11 -0.60700 -0.00157 0.00000 -0.01828 -0.01832 -0.62532 D12 2.87356 -0.00099 0.00000 -0.00488 -0.00484 2.86872 D13 0.58805 0.00203 0.00000 0.03205 0.03214 0.62019 D14 -3.08913 -0.00168 0.00000 -0.01556 -0.01540 -3.10453 D15 -2.89244 0.00153 0.00000 0.01867 0.01867 -2.87377 D16 -0.28644 -0.00218 0.00000 -0.02894 -0.02887 -0.31530 Item Value Threshold Converged? Maximum Force 0.010245 0.000450 NO RMS Force 0.002456 0.000300 NO Maximum Displacement 0.114065 0.001800 NO RMS Displacement 0.039250 0.001200 NO Predicted change in Energy=-1.022713D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.047856 0.278684 0.102685 2 6 0 0.011879 0.000893 1.140367 3 6 0 1.252006 0.055816 1.762716 4 1 0 1.377065 -0.434426 2.710369 5 1 0 2.140567 0.070057 1.156462 6 6 0 -1.156995 0.014700 1.891321 7 1 0 -2.104192 0.018454 1.380677 8 1 0 -1.176436 -0.501636 2.834510 9 1 0 -2.026224 1.872710 3.259755 10 6 0 -1.142371 1.898222 2.646723 11 1 0 -1.281060 2.399465 1.706381 12 6 0 0.102975 1.956336 3.260073 13 6 0 1.265282 1.943231 2.500234 14 1 0 0.171648 1.682514 4.298220 15 1 0 1.268467 2.443005 1.549154 16 1 0 2.216587 1.954413 3.002725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075882 0.000000 3 C 2.120145 1.388615 0.000000 4 H 3.055969 2.125592 1.074254 0.000000 5 H 2.437861 2.129873 1.075774 1.803349 0.000000 6 C 2.121108 1.389384 2.412782 2.700743 3.378906 7 H 2.435057 2.129744 3.378079 3.753976 4.250990 8 H 3.057035 2.129495 2.712347 2.557400 3.761010 9 H 4.052401 3.485594 4.035966 4.148142 5.003554 10 C 3.208270 2.683516 3.147852 3.434073 4.042370 11 H 2.930929 2.783021 3.451418 4.013048 4.175654 12 C 3.578599 2.885344 2.678493 2.764276 3.483534 13 C 3.200514 2.681965 2.026437 2.389540 2.465893 14 H 4.429609 3.581258 3.200328 2.907874 4.043181 15 H 2.917065 2.776695 2.396780 3.104806 2.558446 16 H 4.043019 3.485019 2.464287 2.548886 2.639179 6 7 8 9 10 6 C 0.000000 7 H 1.076082 0.000000 8 H 1.075447 1.801349 0.000000 9 H 2.465841 2.641075 2.557439 0.000000 10 C 2.029409 2.462011 2.407435 1.075944 0.000000 11 H 2.395141 2.540244 3.114484 1.801586 1.074580 12 C 2.689044 3.486991 2.803502 2.130841 1.389411 13 C 3.155540 4.038753 3.471470 3.378736 2.412526 14 H 3.215596 4.057167 2.954706 2.438283 2.121466 15 H 3.449147 4.157122 4.037401 3.755847 2.704365 16 H 4.047068 5.004808 4.192026 4.251375 3.378238 11 12 13 14 15 11 H 0.000000 12 C 2.127410 0.000000 13 C 2.705958 1.388699 0.000000 14 H 3.056470 1.075846 2.120557 0.000000 15 H 2.554742 2.126608 1.074401 3.055933 0.000000 16 H 3.756609 2.129222 1.075919 2.435983 1.802920 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 1 0 -1.804088 -0.072081 -1.280482 2 6 0 -1.414320 -0.052919 -0.277868 3 6 0 -0.933513 -1.239111 0.260672 4 1 0 -0.764375 -1.294824 1.320064 5 1 0 -1.228252 -2.172632 -0.185373 6 6 0 -1.027739 1.171816 0.252196 7 1 0 -1.378874 2.075589 -0.214551 8 1 0 -0.890477 1.259461 1.315240 9 1 0 1.226741 2.169610 0.206409 10 6 0 0.936840 1.240385 -0.252016 11 1 0 0.780104 1.310399 -1.312796 12 6 0 1.415223 0.048319 0.277692 13 6 0 1.023608 -1.170565 -0.260308 14 1 0 1.808973 0.058657 1.278840 15 1 0 0.867422 -1.242837 -1.320837 16 1 0 1.382229 -2.078893 0.191283 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906460 4.0121508 2.4633093 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 231.5271347202 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) = -231.619275683 A.U. after 13 cycles Convg = 0.6711D-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 1 -0.000009578 -0.000043056 -0.000032460 2 6 -0.000371239 0.000748308 0.000194774 3 6 -0.000082071 -0.000120347 0.000855404 4 1 0.000380984 -0.000541472 -0.000403025 5 1 0.000177692 0.000353897 0.000189801 6 6 -0.000097890 0.000060887 0.000621668 7 1 0.000068873 -0.000148691 -0.000051542 8 1 0.000374082 0.001256547 -0.000307923 9 1 0.000043514 -0.000105223 0.000032070 10 6 0.000058314 -0.000278275 -0.000438558 11 1 0.000051710 -0.000182050 0.000191259 12 6 -0.000764996 -0.000768014 -0.000160228 13 6 -0.000117776 0.000027716 -0.000643931 14 1 -0.000036549 -0.000035857 0.000012185 15 1 0.000207344 -0.000067547 0.000163419 16 1 0.000117588 -0.000156823 -0.000222912 ------------------------------------------------------------------- Cartesian Forces: Max 0.001256547 RMS 0.000373132 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.001546191 RMS 0.000356837 Search for a saddle point. Step number 19 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 Eigenvalues --- -0.09888 0.00787 0.01205 0.01881 0.02299 Eigenvalues --- 0.02395 0.02480 0.02996 0.03705 0.04227 Eigenvalues --- 0.04548 0.04954 0.07530 0.09595 0.10827 Eigenvalues --- 0.11905 0.12447 0.12714 0.13168 0.13740 Eigenvalues --- 0.14395 0.15019 0.16218 0.18720 0.20368 Eigenvalues --- 0.22066 0.27718 0.30148 0.38403 0.39114 Eigenvalues --- 0.39277 0.40028 0.40192 0.40343 0.40380 Eigenvalues --- 0.40478 0.43134 0.45133 0.48083 0.52715 Eigenvalues --- 0.57660 1.056011000.000001000.000001000.00000 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 -0.00066 -0.15445 0.14298 0.01281 -0.00220 R6 R7 R8 R9 R10 1 0.56077 0.08476 -0.02561 0.02950 0.00037 R11 R12 R13 R14 R15 1 -0.00491 -0.53279 -0.09498 -0.12765 -0.02377 R16 R17 R18 R19 R20 1 0.00092 0.00735 0.15114 -0.14007 -0.00097 R21 R22 A1 A2 A3 1 -0.00406 -0.00128 0.02231 -0.01257 -0.01167 A4 A5 A6 A7 A8 1 0.05767 0.04854 0.01667 -0.05049 -0.08235 A9 A10 A11 A12 A13 1 -0.00352 -0.01986 -0.04711 -0.07137 -0.01790 A14 A15 A16 A17 A18 1 -0.01041 0.02037 0.05000 0.05971 0.01851 D1 D2 D3 D4 D5 1 -0.13653 0.09607 -0.12808 0.10452 0.09950 D6 D7 D8 D9 D10 1 -0.15044 0.09796 -0.15198 0.10502 0.12599 D11 D12 D13 D14 D15 1 -0.15530 -0.13433 -0.11494 0.12703 -0.14198 D16 1 0.10000 RFO step: Lambda0=1.552772274D-06 Lambda=-1.56724734D-04. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.01815781 RMS(Int)= 0.00018516 Iteration 2 RMS(Cart)= 0.00021565 RMS(Int)= 0.00001802 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00001802 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03312 0.00002 0.00000 0.00004 0.00004 2.03316 R2 2.62410 0.00030 0.00000 0.00213 0.00214 2.62624 R3 2.62556 -0.00013 0.00000 -0.00025 -0.00024 2.62532 R4 2.03005 -0.00050 0.00000 0.00060 0.00060 2.03065 R5 2.03292 0.00004 0.00000 0.00084 0.00084 2.03375 R6 3.82941 -0.00155 0.00000 -0.01591 -0.01590 3.81351 R7 4.52926 0.00027 0.00000 -0.01404 -0.01403 4.51522 R8 5.22372 0.00017 0.00000 0.06007 0.06004 5.28376 R9 4.51558 0.00073 0.00000 0.02294 0.02294 4.53852 R10 2.03350 -0.00004 0.00000 -0.00023 -0.00023 2.03327 R11 2.03230 -0.00069 0.00000 -0.00422 -0.00425 2.02806 R12 3.83503 -0.00091 0.00000 -0.02796 -0.02794 3.80709 R13 4.52616 0.00015 0.00000 -0.00834 -0.00840 4.51776 R14 4.54939 0.00001 0.00000 -0.03513 -0.03507 4.51432 R15 5.29785 -0.00067 0.00000 -0.06640 -0.06643 5.23142 R16 2.03324 -0.00001 0.00000 0.00019 0.00019 2.03343 R17 2.03066 -0.00034 0.00000 -0.00136 -0.00133 2.02933 R18 2.62561 -0.00021 0.00000 -0.00022 -0.00022 2.62539 R19 2.62426 0.00024 0.00000 0.00201 0.00202 2.62628 R20 2.03305 0.00002 0.00000 0.00004 0.00004 2.03309 R21 2.03032 -0.00032 0.00000 -0.00062 -0.00062 2.02970 R22 2.03319 0.00000 0.00000 0.00026 0.00026 2.03345 A1 2.06194 -0.00004 0.00000 0.00083 0.00082 2.06277 A2 2.06239 -0.00021 0.00000 -0.00040 -0.00041 2.06197 A3 2.10447 0.00030 0.00000 -0.00038 -0.00035 2.10411 A4 2.07291 0.00040 0.00000 0.00444 0.00444 2.07735 A5 2.07785 0.00026 0.00000 -0.00115 -0.00116 2.07669 A6 1.98999 -0.00034 0.00000 -0.00742 -0.00744 1.98255 A7 2.07610 -0.00012 0.00000 -0.00047 -0.00048 2.07562 A8 2.07654 0.00018 0.00000 -0.00294 -0.00291 2.07364 A9 1.98444 0.00005 0.00000 0.00290 0.00289 1.98733 A10 1.98627 0.00005 0.00000 0.00047 0.00047 1.98674 A11 2.07803 -0.00005 0.00000 -0.00243 -0.00243 2.07561 A12 2.07427 0.00012 0.00000 0.00147 0.00144 2.07571 A13 2.10395 0.00010 0.00000 -0.00121 -0.00123 2.10273 A14 2.06297 -0.00009 0.00000 -0.00061 -0.00061 2.06236 A15 2.06253 0.00000 0.00000 0.00033 0.00033 2.06286 A16 2.07424 0.00028 0.00000 0.00193 0.00193 2.07617 A17 2.07647 0.00027 0.00000 0.00183 0.00183 2.07830 A18 1.98884 -0.00029 0.00000 -0.00494 -0.00494 1.98390 D1 -2.88750 -0.00001 0.00000 0.03053 0.03055 -2.85695 D2 -0.32646 0.00045 0.00000 0.02049 0.02050 -0.30596 D3 0.60866 -0.00015 0.00000 0.03044 0.03046 0.63912 D4 -3.11348 0.00031 0.00000 0.02040 0.02041 -3.09307 D5 0.30433 0.00006 0.00000 0.01949 0.01949 0.32382 D6 2.85684 0.00026 0.00000 0.01951 0.01953 2.87637 D7 3.09127 0.00023 0.00000 0.01983 0.01982 3.11109 D8 -0.63942 0.00043 0.00000 0.01985 0.01986 -0.61955 D9 3.10203 -0.00007 0.00000 -0.00218 -0.00218 3.09984 D10 0.31288 -0.00009 0.00000 0.00247 0.00248 0.31536 D11 -0.62532 0.00017 0.00000 -0.00293 -0.00297 -0.62829 D12 2.86872 0.00015 0.00000 0.00172 0.00169 2.87041 D13 0.62019 -0.00019 0.00000 0.00933 0.00933 0.62951 D14 -3.10453 0.00020 0.00000 0.00555 0.00555 -3.09898 D15 -2.87377 -0.00019 0.00000 0.00449 0.00448 -2.86929 D16 -0.31530 0.00020 0.00000 0.00071 0.00070 -0.31460 Item Value Threshold Converged? Maximum Force 0.001546 0.000450 NO RMS Force 0.000357 0.000300 NO Maximum Displacement 0.040935 0.001800 NO RMS Displacement 0.018100 0.001200 NO Predicted change in Energy=-7.881860D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.056531 0.285539 0.108098 2 6 0 0.009569 0.006482 1.145078 3 6 0 1.254432 0.058178 1.760744 4 1 0 1.396499 -0.456087 2.693512 5 1 0 2.138446 0.090639 1.147795 6 6 0 -1.154497 0.021610 1.903208 7 1 0 -2.104551 0.009248 1.398301 8 1 0 -1.160403 -0.480099 2.851898 9 1 0 -2.032709 1.876047 3.243149 10 6 0 -1.145661 1.898815 2.634459 11 1 0 -1.277584 2.399944 1.693886 12 6 0 0.095163 1.953673 3.256946 13 6 0 1.263047 1.934373 2.503870 14 1 0 0.155147 1.677651 4.295069 15 1 0 1.278727 2.438588 1.555634 16 1 0 2.212248 1.937839 3.010725 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075903 0.000000 3 C 2.121687 1.389749 0.000000 4 H 3.057069 2.129600 1.074573 0.000000 5 H 2.436571 2.130542 1.076216 1.799621 0.000000 6 C 2.120756 1.389259 2.413415 2.712998 3.379184 7 H 2.436256 2.129233 3.378835 3.761842 4.251164 8 H 3.055024 2.125754 2.704031 2.561915 3.756609 9 H 4.032808 3.473913 4.038251 4.183350 4.997672 10 C 3.189258 2.670906 3.148297 3.465780 4.032993 11 H 2.911426 2.772474 3.449557 4.038179 4.159371 12 C 3.566641 2.873825 2.678699 2.796047 3.477703 13 C 3.193691 2.671009 2.018024 2.401682 2.450432 14 H 4.417410 3.568816 3.202175 2.942580 4.044430 15 H 2.917858 2.773889 2.389354 3.112520 2.533439 16 H 4.037660 3.473122 2.452140 2.548912 2.624520 6 7 8 9 10 6 C 0.000000 7 H 1.075958 0.000000 8 H 1.073201 1.801061 0.000000 9 H 2.450640 2.625559 2.542719 0.000000 10 C 2.014623 2.453165 2.388876 1.076046 0.000000 11 H 2.390698 2.546894 3.106343 1.801360 1.073877 12 C 2.669667 3.474779 2.768349 2.129333 1.389297 13 C 3.140696 4.033497 3.438591 3.378157 2.412508 14 H 3.190398 4.034980 2.910206 2.435696 2.121000 15 H 3.447197 4.168095 4.018506 3.758959 2.707929 16 H 4.029082 4.995410 4.152881 4.251765 3.379150 11 12 13 14 15 11 H 0.000000 12 C 2.127616 0.000000 13 C 2.706961 1.389766 0.000000 14 H 3.056236 1.075865 2.121731 0.000000 15 H 2.560339 2.128481 1.074072 3.057117 0.000000 16 H 3.758529 2.131414 1.076056 2.439037 1.799861 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 1 0 1.794591 -0.079080 -1.282197 2 6 0 1.407074 -0.059293 -0.278700 3 6 0 1.027538 1.166744 0.254393 4 1 0 0.892837 1.254015 1.316912 5 1 0 1.383013 2.070016 -0.210343 6 6 0 0.921358 -1.244328 0.259641 7 1 0 1.209924 -2.177582 -0.191418 8 1 0 0.763963 -1.304656 1.319522 9 1 0 -1.384639 -2.071392 0.196560 10 6 0 -1.023811 -1.165704 -0.258859 11 1 0 -0.873690 -1.243253 -1.319360 12 6 0 -1.410018 0.056245 0.277641 13 6 0 -0.923850 1.244727 -0.253959 14 1 0 -1.800788 0.070040 1.279935 15 1 0 -0.768535 1.314922 -1.314421 16 1 0 -1.206420 2.176629 0.203873 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5875411 4.0473929 2.4763050 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 231.8728843351 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) = -231.619289485 A.U. after 14 cycles Convg = 0.3091D-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 1 0.000055912 0.000080047 0.000051593 2 6 0.000626801 -0.000847833 -0.000355570 3 6 -0.000229882 0.000018190 -0.000841382 4 1 -0.000518447 0.000917309 0.000385655 5 1 -0.000231069 -0.000290335 -0.000238442 6 6 0.000075518 0.000059758 -0.000965510 7 1 -0.000110666 0.000112729 0.000094180 8 1 -0.000152300 -0.000462625 0.000684608 9 1 -0.000053271 0.000216192 -0.000043673 10 6 -0.000201342 -0.000285273 0.000540402 11 1 -0.000013320 0.000089903 -0.000259084 12 6 0.000951966 0.000208693 0.000037285 13 6 0.000172593 -0.000065908 0.000823101 14 1 0.000046779 0.000012883 -0.000033751 15 1 -0.000269427 0.000030320 -0.000166286 16 1 -0.000149845 0.000205951 0.000286874 ------------------------------------------------------------------- Cartesian Forces: Max 0.000965510 RMS 0.000397953 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.002011422 RMS 0.000447028 Search for a saddle point. Step number 20 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 Eigenvalues --- -0.09517 0.01159 0.01239 0.01883 0.02301 Eigenvalues --- 0.02397 0.02476 0.02988 0.03696 0.04126 Eigenvalues --- 0.04540 0.05016 0.07460 0.09609 0.10777 Eigenvalues --- 0.11918 0.12452 0.12717 0.13182 0.13830 Eigenvalues --- 0.14414 0.15027 0.16270 0.18722 0.20478 Eigenvalues --- 0.22269 0.28885 0.30206 0.38351 0.39114 Eigenvalues --- 0.39279 0.40024 0.40192 0.40342 0.40380 Eigenvalues --- 0.40479 0.43743 0.45358 0.48077 0.52738 Eigenvalues --- 0.57682 1.066461000.000001000.000001000.00000 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 -0.00054 -0.15075 0.14103 0.01245 -0.00185 R6 R7 R8 R9 R10 1 0.55819 0.09331 -0.01047 0.05367 -0.00015 R11 R12 R13 R14 R15 1 -0.00799 -0.53238 -0.10515 -0.13342 -0.05084 R16 R17 R18 R19 R20 1 0.00039 0.00523 0.14705 -0.13764 -0.00117 R21 R22 A1 A2 A3 1 -0.00484 -0.00141 0.02077 -0.01119 -0.01038 A4 A5 A6 A7 A8 1 0.06312 0.05116 0.01391 -0.05055 -0.08998 A9 A10 A11 A12 A13 1 0.00081 -0.01498 -0.04660 -0.06906 -0.01834 A14 A15 A16 A17 A18 1 -0.00956 0.02027 0.05341 0.06250 0.01599 D1 D2 D3 D4 D5 1 -0.13052 0.10768 -0.12585 0.11236 0.11130 D6 D7 D8 D9 D10 1 -0.14237 0.11297 -0.14071 0.09636 0.11593 D11 D12 D13 D14 D15 1 -0.14763 -0.12806 -0.11785 0.12951 -0.14339 D16 1 0.10397 RFO step: Lambda0=3.187458749D-06 Lambda=-7.08858527D-05. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00748834 RMS(Int)= 0.00004018 Iteration 2 RMS(Cart)= 0.00005162 RMS(Int)= 0.00000310 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000310 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03316 -0.00003 0.00000 -0.00013 -0.00013 2.03303 R2 2.62624 -0.00055 0.00000 -0.00079 -0.00079 2.62546 R3 2.62532 0.00015 0.00000 -0.00021 -0.00021 2.62511 R4 2.03065 0.00056 0.00000 -0.00047 -0.00047 2.03018 R5 2.03375 -0.00006 0.00000 -0.00041 -0.00041 2.03334 R6 3.81351 0.00201 0.00000 0.00371 0.00371 3.81722 R7 4.51522 -0.00043 0.00000 0.00529 0.00530 4.52052 R8 5.28376 -0.00054 0.00000 -0.03627 -0.03628 5.24748 R9 4.53852 -0.00103 0.00000 -0.01903 -0.01903 4.51949 R10 2.03327 0.00005 0.00000 0.00003 0.00003 2.03330 R11 2.02806 0.00096 0.00000 0.00204 0.00204 2.03009 R12 3.80709 0.00089 0.00000 0.01139 0.01140 3.81848 R13 4.51776 -0.00024 0.00000 0.00265 0.00264 4.52041 R14 4.51432 -0.00043 0.00000 0.00552 0.00553 4.51985 R15 5.23142 0.00035 0.00000 0.01406 0.01405 5.24547 R16 2.03343 0.00001 0.00000 -0.00010 -0.00010 2.03333 R17 2.02933 0.00040 0.00000 0.00065 0.00066 2.02999 R18 2.62539 0.00032 0.00000 -0.00023 -0.00023 2.62516 R19 2.62628 -0.00030 0.00000 -0.00073 -0.00073 2.62555 R20 2.03309 -0.00003 0.00000 -0.00002 -0.00002 2.03307 R21 2.02970 0.00039 0.00000 0.00040 0.00040 2.03010 R22 2.03345 0.00000 0.00000 -0.00012 -0.00012 2.03333 A1 2.06277 0.00015 0.00000 0.00008 0.00008 2.06284 A2 2.06197 0.00031 0.00000 0.00114 0.00113 2.06311 A3 2.10411 -0.00054 0.00000 -0.00157 -0.00156 2.10255 A4 2.07735 -0.00043 0.00000 -0.00266 -0.00266 2.07469 A5 2.07669 -0.00036 0.00000 0.00030 0.00029 2.07698 A6 1.98255 0.00038 0.00000 0.00384 0.00384 1.98639 A7 2.07562 0.00023 0.00000 0.00199 0.00199 2.07760 A8 2.07364 -0.00016 0.00000 0.00075 0.00076 2.07439 A9 1.98733 -0.00006 0.00000 -0.00063 -0.00063 1.98669 A10 1.98674 -0.00005 0.00000 -0.00003 -0.00003 1.98672 A11 2.07561 0.00008 0.00000 0.00137 0.00137 2.07698 A12 2.07571 -0.00018 0.00000 -0.00088 -0.00088 2.07483 A13 2.10273 -0.00008 0.00000 0.00041 0.00041 2.10314 A14 2.06236 0.00008 0.00000 0.00040 0.00040 2.06276 A15 2.06286 0.00000 0.00000 -0.00002 -0.00002 2.06284 A16 2.07617 -0.00040 0.00000 -0.00191 -0.00191 2.07427 A17 2.07830 -0.00034 0.00000 -0.00138 -0.00138 2.07691 A18 1.98390 0.00038 0.00000 0.00264 0.00264 1.98654 D1 -2.85695 0.00020 0.00000 -0.01399 -0.01398 -2.87094 D2 -0.30596 -0.00044 0.00000 -0.01004 -0.01004 -0.31600 D3 0.63912 0.00040 0.00000 -0.01312 -0.01311 0.62601 D4 -3.09307 -0.00024 0.00000 -0.00917 -0.00917 -3.10224 D5 0.32382 0.00000 0.00000 -0.00776 -0.00776 0.31606 D6 2.87637 0.00000 0.00000 -0.00412 -0.00412 2.87225 D7 3.11109 -0.00023 0.00000 -0.00884 -0.00884 3.10225 D8 -0.61955 -0.00023 0.00000 -0.00520 -0.00520 -0.62475 D9 3.09984 0.00019 0.00000 0.00260 0.00260 3.10244 D10 0.31536 0.00017 0.00000 0.00016 0.00016 0.31552 D11 -0.62829 -0.00011 0.00000 0.00345 0.00344 -0.62485 D12 2.87041 -0.00013 0.00000 0.00100 0.00099 2.87141 D13 0.62951 0.00026 0.00000 -0.00342 -0.00342 0.62610 D14 -3.09898 -0.00028 0.00000 -0.00374 -0.00374 -3.10272 D15 -2.86929 0.00029 0.00000 -0.00088 -0.00089 -2.87018 D16 -0.31460 -0.00025 0.00000 -0.00121 -0.00121 -0.31581 Item Value Threshold Converged? Maximum Force 0.002011 0.000450 NO RMS Force 0.000447 0.000300 NO Maximum Displacement 0.024630 0.001800 NO RMS Displacement 0.007492 0.001200 NO Predicted change in Energy=-3.395153D-05 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053431 0.279647 0.103533 2 6 0 0.010088 0.003106 1.141275 3 6 0 1.252554 0.058700 1.760492 4 1 0 1.386324 -0.443054 2.700984 5 1 0 2.138769 0.082128 1.150703 6 6 0 -1.155101 0.018748 1.897464 7 1 0 -2.105360 0.011711 1.392806 8 1 0 -1.163977 -0.484453 2.846560 9 1 0 -2.030118 1.875200 3.249018 10 6 0 -1.143846 1.898265 2.639306 11 1 0 -1.277152 2.399433 1.698550 12 6 0 0.098455 1.953065 3.258570 13 6 0 1.264335 1.937225 2.503024 14 1 0 0.161570 1.676706 4.296406 15 1 0 1.274306 2.441890 1.554711 16 1 0 2.213927 1.944125 3.008973 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075834 0.000000 3 C 2.121304 1.389332 0.000000 4 H 3.056460 2.127388 1.074327 0.000000 5 H 2.437483 2.130168 1.075997 1.801489 0.000000 6 C 2.121305 1.389148 2.411879 2.705134 3.378054 7 H 2.438119 2.130366 3.378311 3.756328 4.251611 8 H 3.056364 2.127003 2.704474 2.554789 3.755673 9 H 4.043162 3.479908 4.036250 4.164940 4.999766 10 C 3.199856 2.677179 3.146275 3.447802 4.036069 11 H 2.921483 2.776675 3.447068 4.022277 4.163959 12 C 3.574585 2.879772 2.676714 2.776849 3.479424 13 C 3.200255 2.677371 2.019988 2.391610 2.456582 14 H 4.424725 3.574736 3.199851 2.922118 4.043197 15 H 2.923029 2.777921 2.392156 3.106347 2.545387 16 H 4.043882 3.480339 2.457187 2.545272 2.631701 6 7 8 9 10 6 C 0.000000 7 H 1.075974 0.000000 8 H 1.074278 1.801604 0.000000 9 H 2.457391 2.631307 2.545611 0.000000 10 C 2.020654 2.457104 2.391800 1.075992 0.000000 11 H 2.392096 2.545707 3.106048 1.801590 1.074226 12 C 2.676863 3.479473 2.775785 2.130018 1.389173 13 C 3.146574 4.036710 3.446628 3.378427 2.412348 14 H 3.199589 4.042533 2.920571 2.437195 2.121127 15 H 3.448350 4.165829 4.022137 3.756466 2.705427 16 H 4.036444 5.000246 4.163486 4.251387 3.378372 11 12 13 14 15 11 H 0.000000 12 C 2.127252 0.000000 13 C 2.705544 1.389379 0.000000 14 H 3.056323 1.075854 2.121363 0.000000 15 H 2.555862 2.127137 1.074283 3.056237 0.000000 16 H 3.756614 2.130165 1.075992 2.437452 1.801537 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 1 0 -1.805028 0.002055 1.279436 2 6 0 -1.413088 0.001625 0.277537 3 6 0 -0.975275 1.207179 -0.256505 4 1 0 -0.820882 1.279014 -1.317250 5 1 0 -1.297708 2.127210 0.198851 6 6 0 -0.978645 -1.204697 -0.257045 7 1 0 -1.303253 -2.124398 0.197379 8 1 0 -0.823421 -1.275773 -1.317671 9 1 0 1.298181 -2.127381 -0.197980 10 6 0 0.975503 -1.207303 0.257096 11 1 0 0.820491 -1.278668 1.317681 12 6 0 1.412699 -0.001928 -0.277445 13 6 0 0.978492 1.205043 0.256465 14 1 0 1.804832 -0.002765 -1.279289 15 1 0 0.824934 1.277190 1.317266 16 1 0 1.303738 2.124003 -0.199042 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5915703 4.0331091 2.4715961 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 231.7613002941 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) = -231.619322224 A.U. after 13 cycles Convg = 0.4028D-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 1 -0.000013741 -0.000019206 -0.000013174 2 6 -0.000060368 0.000180793 0.000069967 3 6 0.000187568 0.000038041 0.000129571 4 1 -0.000012239 -0.000007145 -0.000070068 5 1 0.000005630 -0.000026189 0.000000349 6 6 -0.000031085 -0.000142974 0.000056745 7 1 0.000004905 -0.000008877 -0.000016795 8 1 -0.000042685 -0.000015416 -0.000045819 9 1 -0.000012004 -0.000009376 -0.000021034 10 6 0.000032635 0.000123345 0.000036838 11 1 -0.000009994 0.000012364 0.000004433 12 6 -0.000047845 -0.000073407 -0.000008922 13 6 -0.000042946 -0.000007177 -0.000116683 14 1 0.000004233 -0.000004931 0.000000487 15 1 0.000028897 -0.000025403 0.000007722 16 1 0.000009040 -0.000014443 -0.000013618 ------------------------------------------------------------------- Cartesian Forces: Max 0.000187568 RMS 0.000060257 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000291473 RMS 0.000063912 Search for a saddle point. Step number 21 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 Eigenvalues --- -0.09422 0.00924 0.01229 0.01565 0.02373 Eigenvalues --- 0.02394 0.02505 0.02914 0.03738 0.04193 Eigenvalues --- 0.04537 0.05594 0.07577 0.09637 0.11407 Eigenvalues --- 0.11937 0.12490 0.13231 0.13319 0.13794 Eigenvalues --- 0.14419 0.14999 0.16175 0.18646 0.20711 Eigenvalues --- 0.22611 0.29653 0.30325 0.38350 0.39125 Eigenvalues --- 0.39283 0.40039 0.40190 0.40342 0.40380 Eigenvalues --- 0.40482 0.44185 0.45672 0.48120 0.52873 Eigenvalues --- 0.57789 1.073461000.000001000.000001000.00000 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 -0.00156 -0.15925 0.14007 0.01840 -0.00178 R6 R7 R8 R9 R10 1 0.55375 0.09793 0.02370 0.09561 0.00232 R11 R12 R13 R14 R15 1 -0.00532 -0.52352 -0.11691 -0.12943 -0.00807 R16 R17 R18 R19 R20 1 0.00172 0.00850 0.15199 -0.13774 -0.00095 R21 R22 A1 A2 A3 1 -0.00826 -0.00280 0.03026 -0.00499 -0.03157 A4 A5 A6 A7 A8 1 0.06506 0.06110 0.00528 -0.04835 -0.07340 A9 A10 A11 A12 A13 1 -0.01184 -0.00922 -0.05751 -0.07099 -0.01989 A14 A15 A16 A17 A18 1 -0.01153 0.02322 0.03606 0.06501 0.02394 D1 D2 D3 D4 D5 1 -0.12813 0.11418 -0.10769 0.13462 0.10730 D6 D7 D8 D9 D10 1 -0.14177 0.09386 -0.15520 0.09363 0.11462 D11 D12 D13 D14 D15 1 -0.16195 -0.14096 -0.11189 0.12439 -0.13977 D16 1 0.09650 RFO step: Lambda0=2.447498532D-07 Lambda=-7.54261147D-07. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00063827 RMS(Int)= 0.00000030 Iteration 2 RMS(Cart)= 0.00000032 RMS(Int)= 0.00000008 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03303 0.00001 0.00000 0.00003 0.00003 2.03306 R2 2.62546 0.00011 0.00000 -0.00013 -0.00013 2.62533 R3 2.62511 0.00006 0.00000 0.00026 0.00026 2.62537 R4 2.03018 -0.00012 0.00000 -0.00018 -0.00018 2.03000 R5 2.03334 0.00000 0.00000 -0.00001 -0.00001 2.03333 R6 3.81722 -0.00029 0.00000 0.00086 0.00086 3.81808 R7 4.52052 0.00007 0.00000 0.00037 0.00037 4.52089 R8 5.24748 0.00006 0.00000 -0.00024 -0.00024 5.24724 R9 4.51949 0.00009 0.00000 0.00103 0.00103 4.52052 R10 2.03330 0.00000 0.00000 0.00003 0.00003 2.03333 R11 2.03009 -0.00004 0.00000 -0.00010 -0.00010 2.02999 R12 3.81848 0.00001 0.00000 -0.00056 -0.00056 3.81792 R13 4.52041 0.00004 0.00000 0.00034 0.00034 4.52075 R14 4.51985 0.00002 0.00000 0.00071 0.00071 4.52056 R15 5.24547 0.00000 0.00000 0.00172 0.00172 5.24720 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R17 2.02999 -0.00002 0.00000 0.00002 0.00002 2.03001 R18 2.62516 -0.00002 0.00000 0.00020 0.00020 2.62535 R19 2.62555 0.00000 0.00000 -0.00023 -0.00023 2.62532 R20 2.03307 0.00000 0.00000 0.00000 0.00000 2.03306 R21 2.03010 -0.00006 0.00000 -0.00008 -0.00008 2.03002 R22 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06284 -0.00007 0.00000 -0.00001 -0.00001 2.06283 A2 2.06311 -0.00007 0.00000 -0.00031 -0.00031 2.06280 A3 2.10255 0.00017 0.00000 0.00062 0.00062 2.10317 A4 2.07469 0.00000 0.00000 0.00003 0.00003 2.07472 A5 2.07698 0.00001 0.00000 0.00009 0.00009 2.07708 A6 1.98639 0.00001 0.00000 0.00014 0.00014 1.98653 A7 2.07760 -0.00005 0.00000 -0.00057 -0.00057 2.07703 A8 2.07439 0.00006 0.00000 0.00031 0.00031 2.07470 A9 1.98669 -0.00002 0.00000 -0.00016 -0.00016 1.98653 A10 1.98672 -0.00002 0.00000 -0.00019 -0.00019 1.98653 A11 2.07698 0.00003 0.00000 0.00005 0.00005 2.07702 A12 2.07483 0.00001 0.00000 -0.00008 -0.00008 2.07476 A13 2.10314 0.00001 0.00000 0.00001 0.00001 2.10315 A14 2.06276 0.00001 0.00000 0.00006 0.00006 2.06281 A15 2.06284 -0.00001 0.00000 0.00000 0.00000 2.06284 A16 2.07427 0.00008 0.00000 0.00051 0.00051 2.07477 A17 2.07691 0.00001 0.00000 0.00017 0.00017 2.07708 A18 1.98654 -0.00003 0.00000 -0.00004 -0.00004 1.98650 D1 -2.87094 -0.00004 0.00000 -0.00018 -0.00018 -2.87112 D2 -0.31600 0.00001 0.00000 0.00035 0.00035 -0.31565 D3 0.62601 -0.00011 0.00000 -0.00106 -0.00106 0.62495 D4 -3.10224 -0.00006 0.00000 -0.00053 -0.00053 -3.10277 D5 0.31606 -0.00003 0.00000 -0.00036 -0.00036 0.31570 D6 2.87225 -0.00006 0.00000 -0.00120 -0.00120 2.87105 D7 3.10225 0.00004 0.00000 0.00058 0.00058 3.10282 D8 -0.62475 0.00001 0.00000 -0.00026 -0.00026 -0.62501 D9 3.10244 0.00000 0.00000 0.00032 0.00032 3.10277 D10 0.31552 -0.00002 0.00000 0.00011 0.00011 0.31563 D11 -0.62485 0.00003 0.00000 -0.00013 -0.00013 -0.62498 D12 2.87141 0.00001 0.00000 -0.00034 -0.00034 2.87107 D13 0.62610 -0.00008 0.00000 -0.00104 -0.00104 0.62505 D14 -3.10272 0.00001 0.00000 0.00010 0.00010 -3.10262 D15 -2.87018 -0.00005 0.00000 -0.00082 -0.00082 -2.87100 D16 -0.31581 0.00003 0.00000 0.00032 0.00032 -0.31548 Item Value Threshold Converged? Maximum Force 0.000291 0.000450 YES RMS Force 0.000064 0.000300 YES Maximum Displacement 0.001995 0.001800 NO RMS Displacement 0.000638 0.001200 YES Predicted change in Energy=-2.547537D-07 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053178 0.279989 0.104036 2 6 0 0.010339 0.003547 1.141823 3 6 0 1.252889 0.058429 1.760779 4 1 0 1.386478 -0.443087 2.701315 5 1 0 2.139050 0.081533 1.150910 6 6 0 -1.155272 0.018945 1.897623 7 1 0 -2.105056 0.011896 1.392033 8 1 0 -1.165033 -0.484966 2.846273 9 1 0 -2.030131 1.874961 3.249284 10 6 0 -1.143962 1.898159 2.639427 11 1 0 -1.277541 2.399824 1.698963 12 6 0 0.098562 1.952955 3.258476 13 6 0 1.264178 1.937674 2.502733 14 1 0 0.161995 1.676377 4.296232 15 1 0 1.274059 2.441749 1.554151 16 1 0 2.213966 1.944457 3.008316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075851 0.000000 3 C 2.121249 1.389262 0.000000 4 H 3.056355 2.127265 1.074231 0.000000 5 H 2.437456 2.130158 1.075990 1.801484 0.000000 6 C 2.121252 1.389288 2.412370 2.705529 3.378469 7 H 2.437419 2.130157 3.378451 3.756599 4.251520 8 H 3.056344 2.127274 2.705536 2.555969 3.756613 9 H 4.042878 3.479527 4.036541 4.164953 5.000163 10 C 3.199451 2.676712 3.146669 3.447954 4.036580 11 H 2.921738 2.776902 3.448047 4.022915 4.165084 12 C 3.573840 2.878923 2.676714 2.776720 3.479604 13 C 3.199545 2.676758 2.020442 2.392157 2.457251 14 H 4.423879 3.573746 3.199426 2.921514 4.042935 15 H 2.921917 2.777019 2.392354 3.106591 2.545866 16 H 4.042925 3.479498 2.457055 2.545458 2.631740 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074224 1.801479 0.000000 9 H 2.457063 2.631731 2.545598 0.000000 10 C 2.020358 2.457170 2.392178 1.075993 0.000000 11 H 2.392279 2.545818 3.106604 1.801490 1.074236 12 C 2.676643 3.479548 2.776697 2.130142 1.389277 13 C 3.146651 4.036584 3.447937 3.378423 2.412339 14 H 3.199312 4.042819 2.921436 2.437407 2.121253 15 H 3.448130 4.165200 4.022985 3.756647 2.705575 16 H 4.036459 5.000111 4.164852 4.251501 3.378447 11 12 13 14 15 11 H 0.000000 12 C 2.127306 0.000000 13 C 2.705542 1.389259 0.000000 14 H 3.056377 1.075852 2.121255 0.000000 15 H 2.556050 2.127307 1.074242 3.056385 0.000000 16 H 3.756645 2.130161 1.075992 2.437454 1.801477 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 1 0 -1.804286 -0.000219 1.279618 2 6 0 -1.412447 -0.000138 0.277661 3 6 0 -0.977157 1.206097 -0.256726 4 1 0 -0.822869 1.277933 -1.317390 5 1 0 -1.301089 2.125636 0.198542 6 6 0 -0.976864 -1.206273 -0.256779 7 1 0 -1.300644 -2.125884 0.198458 8 1 0 -0.822613 -1.278035 -1.317446 9 1 0 1.300976 -2.125627 -0.198507 10 6 0 0.977126 -1.206078 0.256807 11 1 0 0.823001 -1.277906 1.317500 12 6 0 1.412401 0.000124 -0.277704 13 6 0 0.976946 1.206261 0.256759 14 1 0 1.804111 0.000121 -1.279713 15 1 0 0.822871 1.278144 1.317462 16 1 0 1.300508 2.125874 -0.198631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906670 4.0339318 2.4717417 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 231.7617521000 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) = -231.619322472 A.U. after 9 cycles Convg = 0.8793D-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 1 0.000001741 -0.000003228 -0.000000728 2 6 0.000001374 -0.000000838 -0.000008771 3 6 -0.000020388 -0.000012126 -0.000007725 4 1 0.000004738 -0.000006580 0.000003053 5 1 0.000002075 0.000008298 0.000001485 6 6 0.000013020 0.000009589 -0.000010050 7 1 -0.000002178 0.000005406 0.000003291 8 1 -0.000004566 -0.000008727 0.000009395 9 1 -0.000002609 0.000000965 -0.000003505 10 6 -0.000002241 -0.000015943 0.000006523 11 1 -0.000000465 0.000001516 -0.000003323 12 6 0.000009929 0.000017348 0.000001056 13 6 0.000002637 0.000007279 0.000010924 14 1 0.000001172 0.000000390 -0.000001488 15 1 -0.000003405 -0.000007304 -0.000002164 16 1 -0.000000834 0.000003957 0.000002024 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020388 RMS 0.000007170 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021818 RMS 0.000006504 Search for a saddle point. Step number 22 out of a maximum of 66 All quantities printed in internal units (Hartrees-Bohrs-Radians) Swaping is turned off. Update second derivatives using D2CorX and points 8 9 10 11 12 13 14 15 16 17 18 19 20 21 22 Eigenvalues --- -0.09575 0.01015 0.01265 0.01840 0.02215 Eigenvalues --- 0.02392 0.02484 0.02897 0.03844 0.04353 Eigenvalues --- 0.04559 0.05732 0.07493 0.09672 0.11409 Eigenvalues --- 0.11949 0.12528 0.13316 0.13562 0.13827 Eigenvalues --- 0.14435 0.14980 0.16166 0.18593 0.20872 Eigenvalues --- 0.22881 0.30342 0.30463 0.38359 0.39131 Eigenvalues --- 0.39287 0.40049 0.40189 0.40343 0.40380 Eigenvalues --- 0.40483 0.44522 0.46178 0.48171 0.52973 Eigenvalues --- 0.57930 1.079201000.000001000.000001000.00000 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 -0.00150 -0.16118 0.13993 0.01200 -0.00181 R6 R7 R8 R9 R10 1 0.56651 0.09920 0.01293 0.10265 0.00245 R11 R12 R13 R14 R15 1 0.00095 -0.51209 -0.10551 -0.11826 -0.01171 R16 R17 R18 R19 R20 1 0.00172 0.01242 0.15179 -0.14281 -0.00142 R21 R22 A1 A2 A3 1 -0.00780 -0.00271 0.03262 -0.00079 -0.03137 A4 A5 A6 A7 A8 1 0.06765 0.06420 0.00886 -0.04227 -0.06731 A9 A10 A11 A12 A13 1 -0.00948 -0.01159 -0.04993 -0.07702 -0.01662 A14 A15 A16 A17 A18 1 -0.00802 0.02040 0.04539 0.06247 0.02366 D1 D2 D3 D4 D5 1 -0.13445 0.12629 -0.13602 0.12472 0.08582 D6 D7 D8 D9 D10 1 -0.13540 0.09402 -0.12721 0.11153 0.12066 D11 D12 D13 D14 D15 1 -0.14612 -0.13700 -0.12876 0.12001 -0.14352 D16 1 0.10524 RFO step: Lambda0=2.508185840D-09 Lambda=-2.09776390D-08. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00018211 RMS(Int)= 0.00000002 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62533 -0.00001 0.00000 0.00000 0.00000 2.62533 R3 2.62537 -0.00001 0.00000 -0.00006 -0.00006 2.62532 R4 2.03000 0.00001 0.00000 0.00003 0.00003 2.03004 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 3.81808 0.00002 0.00000 0.00004 0.00004 3.81812 R7 4.52089 -0.00001 0.00000 -0.00027 -0.00027 4.52062 R8 5.24724 0.00000 0.00000 0.00023 0.00023 5.24747 R9 4.52052 0.00000 0.00000 0.00028 0.00028 4.52080 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R12 3.81792 0.00000 0.00000 0.00028 0.00028 3.81821 R13 4.52075 -0.00001 0.00000 0.00003 0.00003 4.52078 R14 4.52056 0.00000 0.00000 0.00023 0.00023 4.52079 R15 5.24720 0.00001 0.00000 0.00055 0.00055 5.24775 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R17 2.03001 0.00001 0.00000 0.00001 0.00001 2.03003 R18 2.62535 0.00001 0.00000 -0.00002 -0.00002 2.62533 R19 2.62532 0.00000 0.00000 0.00003 0.00003 2.62535 R20 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R21 2.03002 0.00000 0.00000 -0.00001 -0.00001 2.03001 R22 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06283 0.00001 0.00000 0.00003 0.00003 2.06286 A2 2.06280 0.00001 0.00000 0.00004 0.00004 2.06284 A3 2.10317 -0.00002 0.00000 -0.00007 -0.00007 2.10310 A4 2.07472 0.00000 0.00000 0.00003 0.00003 2.07475 A5 2.07708 0.00000 0.00000 0.00006 0.00006 2.07714 A6 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A7 2.07703 0.00001 0.00000 0.00005 0.00005 2.07708 A8 2.07470 0.00000 0.00000 0.00009 0.00009 2.07480 A9 1.98653 0.00000 0.00000 -0.00004 -0.00004 1.98649 A10 1.98653 0.00000 0.00000 -0.00001 -0.00001 1.98652 A11 2.07702 0.00001 0.00000 0.00006 0.00006 2.07709 A12 2.07476 -0.00001 0.00000 -0.00002 -0.00002 2.07474 A13 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A14 2.06281 0.00000 0.00000 0.00002 0.00002 2.06284 A15 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A16 2.07477 -0.00001 0.00000 -0.00004 -0.00004 2.07473 A17 2.07708 0.00000 0.00000 0.00001 0.00001 2.07709 A18 1.98650 0.00000 0.00000 0.00006 0.00006 1.98656 D1 -2.87112 0.00000 0.00000 0.00003 0.00003 -2.87108 D2 -0.31565 0.00001 0.00000 0.00016 0.00016 -0.31550 D3 0.62495 0.00000 0.00000 0.00000 0.00000 0.62495 D4 -3.10277 0.00001 0.00000 0.00012 0.00012 -3.10265 D5 0.31570 0.00000 0.00000 -0.00024 -0.00024 0.31546 D6 2.87105 0.00001 0.00000 -0.00006 -0.00006 2.87099 D7 3.10282 -0.00001 0.00000 -0.00021 -0.00021 3.10261 D8 -0.62501 0.00000 0.00000 -0.00003 -0.00003 -0.62504 D9 3.10277 0.00000 0.00000 -0.00013 -0.00013 3.10264 D10 0.31563 0.00000 0.00000 -0.00013 -0.00013 0.31550 D11 -0.62498 -0.00001 0.00000 -0.00007 -0.00007 -0.62505 D12 2.87107 0.00000 0.00000 -0.00007 -0.00007 2.87099 D13 0.62505 0.00000 0.00000 -0.00017 -0.00017 0.62488 D14 -3.10262 0.00000 0.00000 -0.00012 -0.00012 -3.10274 D15 -2.87100 0.00000 0.00000 -0.00016 -0.00016 -2.87116 D16 -0.31548 0.00000 0.00000 -0.00011 -0.00011 -0.31560 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000438 0.001800 YES RMS Displacement 0.000182 0.001200 YES Predicted change in Energy=-9.234548D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,13) 2.0204 -DE/DX = 0.0 ! ! R7 R(3,15) 2.3924 -DE/DX = 0.0 ! ! R8 R(4,12) 2.7767 -DE/DX = 0.0 ! ! R9 R(4,13) 2.3922 -DE/DX = 0.0 ! ! R10 R(6,7) 1.076 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,10) 2.0204 -DE/DX = 0.0 ! ! R13 R(6,11) 2.3923 -DE/DX = 0.0 ! ! R14 R(8,10) 2.3922 -DE/DX = 0.0 ! ! R15 R(8,12) 2.7767 -DE/DX = 0.0 ! ! R16 R(9,10) 1.076 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R18 R(10,12) 1.3893 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R22 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.1914 -DE/DX = 0.0 ! ! A2 A(1,2,6) 118.1896 -DE/DX = 0.0 ! ! A3 A(3,2,6) 120.503 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.8724 -DE/DX = 0.0 ! ! A5 A(2,3,5) 119.0077 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8199 -DE/DX = 0.0 ! ! A7 A(2,6,7) 119.0053 -DE/DX = 0.0 ! ! A8 A(2,6,8) 118.8717 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8197 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8198 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0047 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8747 -DE/DX = 0.0 ! ! A13 A(10,12,13) 120.5015 -DE/DX = 0.0 ! ! A14 A(10,12,14) 118.1906 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1922 -DE/DX = 0.0 ! ! A16 A(12,13,15) 118.8758 -DE/DX = 0.0 ! ! A17 A(12,13,16) 119.0081 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8181 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -164.5028 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) -18.0856 -DE/DX = 0.0 ! ! D3 D(6,2,3,4) 35.8072 -DE/DX = 0.0 ! ! D4 D(6,2,3,5) -177.7756 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 18.0883 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 164.4993 -DE/DX = 0.0 ! ! D7 D(3,2,6,7) 177.7787 -DE/DX = 0.0 ! ! D8 D(3,2,6,8) -35.8103 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 177.7756 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 18.0842 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -35.8086 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 164.5 -DE/DX = 0.0 ! ! D13 D(10,12,13,15) 35.813 -DE/DX = 0.0 ! ! D14 D(10,12,13,16) -177.7669 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) -164.496 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) -18.0758 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 1 0 -0.053178 0.279989 0.104036 2 6 0 0.010339 0.003547 1.141823 3 6 0 1.252889 0.058429 1.760779 4 1 0 1.386478 -0.443087 2.701315 5 1 0 2.139050 0.081533 1.150910 6 6 0 -1.155272 0.018945 1.897623 7 1 0 -2.105056 0.011896 1.392033 8 1 0 -1.165033 -0.484966 2.846273 9 1 0 -2.030131 1.874961 3.249284 10 6 0 -1.143962 1.898159 2.639427 11 1 0 -1.277541 2.399824 1.698963 12 6 0 0.098562 1.952955 3.258476 13 6 0 1.264178 1.937674 2.502733 14 1 0 0.161995 1.676377 4.296232 15 1 0 1.274059 2.441749 1.554151 16 1 0 2.213966 1.944457 3.008316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075851 0.000000 3 C 2.121249 1.389262 0.000000 4 H 3.056355 2.127265 1.074231 0.000000 5 H 2.437456 2.130158 1.075990 1.801484 0.000000 6 C 2.121252 1.389288 2.412370 2.705529 3.378469 7 H 2.437419 2.130157 3.378451 3.756599 4.251520 8 H 3.056344 2.127274 2.705536 2.555969 3.756613 9 H 4.042878 3.479527 4.036541 4.164953 5.000163 10 C 3.199451 2.676712 3.146669 3.447954 4.036580 11 H 2.921738 2.776902 3.448047 4.022915 4.165084 12 C 3.573840 2.878923 2.676714 2.776720 3.479604 13 C 3.199545 2.676758 2.020442 2.392157 2.457251 14 H 4.423879 3.573746 3.199426 2.921514 4.042935 15 H 2.921917 2.777019 2.392354 3.106591 2.545866 16 H 4.042925 3.479498 2.457055 2.545458 2.631740 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074224 1.801479 0.000000 9 H 2.457063 2.631731 2.545598 0.000000 10 C 2.020358 2.457170 2.392178 1.075993 0.000000 11 H 2.392279 2.545818 3.106604 1.801490 1.074236 12 C 2.676643 3.479548 2.776697 2.130142 1.389277 13 C 3.146651 4.036584 3.447937 3.378423 2.412339 14 H 3.199312 4.042819 2.921436 2.437407 2.121253 15 H 3.448130 4.165200 4.022985 3.756647 2.705575 16 H 4.036459 5.000111 4.164852 4.251501 3.378447 11 12 13 14 15 11 H 0.000000 12 C 2.127306 0.000000 13 C 2.705542 1.389259 0.000000 14 H 3.056377 1.075852 2.121255 0.000000 15 H 2.556050 2.127307 1.074242 3.056385 0.000000 16 H 3.756645 2.130161 1.075992 2.437454 1.801477 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 1 0 -1.804286 -0.000219 1.279618 2 6 0 -1.412447 -0.000138 0.277661 3 6 0 -0.977157 1.206097 -0.256726 4 1 0 -0.822869 1.277933 -1.317390 5 1 0 -1.301089 2.125636 0.198542 6 6 0 -0.976864 -1.206273 -0.256779 7 1 0 -1.300644 -2.125884 0.198458 8 1 0 -0.822613 -1.278035 -1.317446 9 1 0 1.300976 -2.125627 -0.198507 10 6 0 0.977126 -1.206078 0.256807 11 1 0 0.823001 -1.277906 1.317500 12 6 0 1.412401 0.000124 -0.277704 13 6 0 0.976946 1.206261 0.256759 14 1 0 1.804111 0.000121 -1.279713 15 1 0 0.822871 1.278144 1.317462 16 1 0 1.300508 2.125874 -0.198631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906670 4.0339318 2.4717417 ********************************************************************** 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 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28104 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28002 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88001 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48856 1.61265 1.62741 1.67686 Alpha virt. eigenvalues -- 1.77720 1.95844 2.00065 2.28239 2.30815 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468739 0.407689 -0.042378 0.002274 -0.002378 -0.042379 2 C 0.407689 5.303763 0.438473 -0.049735 -0.044481 0.438427 3 C -0.042378 0.438473 5.373157 0.397088 0.387646 -0.112843 4 H 0.002274 -0.049735 0.397088 0.474399 -0.024076 0.000555 5 H -0.002378 -0.044481 0.387646 -0.024076 0.471745 0.003385 6 C -0.042379 0.438427 -0.112843 0.000555 0.003385 5.373177 7 H -0.002378 -0.044481 0.003385 -0.000042 -0.000062 0.387645 8 H 0.002274 -0.049733 0.000555 0.001855 -0.000042 0.397084 9 H -0.000016 0.001084 0.000187 -0.000011 0.000000 -0.010555 10 C 0.000217 -0.055817 -0.018446 0.000461 0.000187 0.093347 11 H 0.000398 -0.006386 0.000461 -0.000005 -0.000011 -0.021003 12 C 0.000010 -0.052678 -0.055821 -0.006390 0.001083 -0.055834 13 C 0.000217 -0.055809 0.093276 -0.021010 -0.010541 -0.018448 14 H 0.000004 0.000010 0.000217 0.000398 -0.000016 0.000216 15 H 0.000398 -0.006386 -0.020995 0.000959 -0.000563 0.000460 16 H -0.000016 0.001084 -0.010551 -0.000563 -0.000292 0.000187 7 8 9 10 11 12 1 H -0.002378 0.002274 -0.000016 0.000217 0.000398 0.000010 2 C -0.044481 -0.049733 0.001084 -0.055817 -0.006386 -0.052678 3 C 0.003385 0.000555 0.000187 -0.018446 0.000461 -0.055821 4 H -0.000042 0.001855 -0.000011 0.000461 -0.000005 -0.006390 5 H -0.000062 -0.000042 0.000000 0.000187 -0.000011 0.001083 6 C 0.387645 0.397084 -0.010555 0.093347 -0.021003 -0.055834 7 H 0.471751 -0.024075 -0.000292 -0.010548 -0.000563 0.001084 8 H -0.024075 0.474400 -0.000563 -0.021011 0.000959 -0.006390 9 H -0.000292 -0.000563 0.471757 0.387643 -0.024073 -0.044484 10 C -0.010548 -0.021011 0.387643 5.373161 0.397082 0.438425 11 H -0.000563 0.000959 -0.024073 0.397082 0.474384 -0.049726 12 C 0.001084 -0.006390 -0.044484 0.438425 -0.049726 5.303799 13 C 0.000187 0.000461 0.003386 -0.112859 0.000555 0.438481 14 H -0.000016 0.000398 -0.002378 -0.042378 0.002274 0.407692 15 H -0.000011 -0.000005 -0.000042 0.000554 0.001855 -0.049727 16 H 0.000000 -0.000011 -0.000062 0.003386 -0.000042 -0.044482 13 14 15 16 1 H 0.000217 0.000004 0.000398 -0.000016 2 C -0.055809 0.000010 -0.006386 0.001084 3 C 0.093276 0.000217 -0.020995 -0.010551 4 H -0.021010 0.000398 0.000959 -0.000563 5 H -0.010541 -0.000016 -0.000563 -0.000292 6 C -0.018448 0.000216 0.000460 0.000187 7 H 0.000187 -0.000016 -0.000011 0.000000 8 H 0.000461 0.000398 -0.000005 -0.000011 9 H 0.003386 -0.002378 -0.000042 -0.000062 10 C -0.112859 -0.042378 0.000554 0.003386 11 H 0.000555 0.002274 0.001855 -0.000042 12 C 0.438481 0.407692 -0.049727 -0.044482 13 C 5.373150 -0.042375 0.397085 0.387641 14 H -0.042375 0.468727 0.002274 -0.002378 15 H 0.397085 0.002274 0.474383 -0.024077 16 H 0.387641 -0.002378 -0.024077 0.471759 Mulliken atomic charges: 1 1 H 0.207327 2 C -0.225023 3 C -0.433410 4 H 0.223844 5 H 0.218416 6 C -0.433420 7 H 0.218417 8 H 0.223842 9 H 0.218421 10 C -0.433404 11 H 0.223842 12 C -0.225041 13 C -0.433397 14 H 0.207330 15 H 0.223838 16 H 0.218420 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.017697 3 C 0.008850 4 H 0.000000 5 H 0.000000 6 C 0.008838 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008859 11 H 0.000000 12 C -0.017711 13 C 0.008861 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 Electronic spatial extent (au): = 569.8735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6419 ZZ= -36.8764 XY= -0.0010 XZ= -2.0251 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3226 ZZ= 2.0881 XY= -0.0010 XZ= -2.0251 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 0.0009 ZZZ= 0.0003 XYY= -0.0007 XXY= -0.0008 XXZ= 0.0013 XZZ= 0.0012 YZZ= 0.0002 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6245 YYYY= -308.2189 ZZZZ= -86.4980 XXXY= -0.0071 XXXZ= -13.2343 YYYX= -0.0027 YYYZ= -0.0013 ZZZX= -2.6540 ZZZY= -0.0001 XXYY= -111.4759 XXZZ= -73.4602 YYZZ= -68.8257 XXYZ= -0.0001 YYXZ= -4.0253 ZZXY= 0.0002 N-N= 2.317617521000D+02 E-N=-1.001864411696D+03 KE= 2.312268313175D+02 Final structure in terms of initial Z-matrix: H C,1,B1 C,2,B2,1,A1 H,3,B3,2,A2,1,D1,0 H,3,B4,2,A3,1,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,3,B8,2,A7,1,D6,0 C,3,B9,2,A8,1,D7,0 H,10,B10,3,A9,2,D8,0 C,10,B11,3,A10,2,D9,0 C,12,B12,10,A11,3,D10,0 H,12,B13,10,A12,3,D11,0 H,13,B14,12,A13,10,D12,0 H,13,B15,12,A14,10,D13,0 Variables: B1=1.07585123 B2=1.38926228 B3=1.07423139 B4=1.0759897 B5=1.3892879 B6=1.0759921 B7=1.0742244 B8=4.03654089 B9=3.14666882 B10=1.07423557 B11=1.38927674 B12=1.38925917 B13=1.07585156 B14=1.07424212 B15=1.07599226 A1=118.1914125 A2=118.87243285 A3=119.00773538 A4=118.18956606 A5=119.00530492 A6=118.87165674 A7=56.95041216 A8=57.73956688 A9=97.08214943 A10=57.7397498 A11=120.50147529 A12=118.19055151 A13=118.87579853 A14=119.00808324 D1=-164.50279906 D2=-18.0855866 D3=160.1653692 D4=18.08829063 D5=164.49925022 D6=127.49669727 D7=115.96478207 D8=-60.20344606 D9=179.99372266 D10=43.72953875 D11=-115.96187163 D12=35.81295584 D13=-177.76692065 1|1|UNPC-UNK|FTS|RHF|3-21G|C6H10|PCUSER|18-Mar-2011|0||# opt=(calcfc,t s,noeigen) freq hf/3-21g geom=connectivity||Title Card Required||0,1|H ,-0.053178104,0.2799889759,0.1040361652|C,0.0103389961,0.0035465335,1. 1418227631|C,1.2528892542,0.0584287471,1.7607787274|H,1.3864777248,-0. 4430874463,2.701315117|H,2.1390498472,0.0815325818,1.1509103447|C,-1.1 552723517,0.0189453027,1.8976229582|H,-2.1050556921,0.0118956114,1.392 0332975|H,-1.1650333281,-0.4849657965,2.8462727317|H,-2.0301313877,1.8 749611897,3.2492839067|C,-1.1439616498,1.8981591861,2.6394267245|H,-1. 2775408315,2.3998236582,1.6989633226|C,0.0985620729,1.952955477,3.2584 760092|C,1.2641775412,1.9376735828,2.5027326179|H,0.1619949723,1.67637 6851,4.2962318114|H,1.274059272,2.4417491892,1.5541514347|H,2.21396629 18,1.9444571174,3.0083160907||Version=IA32W-G03RevE.01|State=1-A|HF=-2 31.6193225|RMSD=8.793e-009|RMSF=7.170e-006|Thermal=0.|Dipole=0.0000035 ,0.0000062,-0.0000032|PG=C01 [X(C6H10)]||@ THE FIRST MORNING OF CREATION WROTE WHAT THE LAST DAWN OF RECKONING SHALL READ. -- OMAR KHAYYAM Job cpu time: 0 days 0 hours 1 minutes 20.0 seconds. File lengths (MBytes): RWF= 20 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 18 14:55:36 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: chair-opt1.chk Charge = 0 Multiplicity = 1 H,0,-0.053178104,0.2799889759,0.1040361652 C,0,0.0103389961,0.0035465335,1.1418227631 C,0,1.2528892542,0.0584287471,1.7607787274 H,0,1.3864777248,-0.4430874463,2.701315117 H,0,2.1390498472,0.0815325818,1.1509103447 C,0,-1.1552723517,0.0189453027,1.8976229582 H,0,-2.1050556921,0.0118956114,1.3920332975 H,0,-1.1650333281,-0.4849657965,2.8462727317 H,0,-2.0301313877,1.8749611897,3.2492839067 C,0,-1.1439616498,1.8981591861,2.6394267245 H,0,-1.2775408315,2.3998236582,1.6989633226 C,0,0.0985620729,1.952955477,3.2584760092 C,0,1.2641775412,1.9376735828,2.5027326179 H,0,0.1619949723,1.676376851,4.2962318114 H,0,1.274059272,2.4417491892,1.5541514347 H,0,2.2139662918,1.9444571174,3.0083160907 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 calculate D2E/DX2 analytically ! ! R2 R(2,3) 1.3893 calculate D2E/DX2 analytically ! ! R3 R(2,6) 1.3893 calculate D2E/DX2 analytically ! ! R4 R(3,4) 1.0742 calculate D2E/DX2 analytically ! ! R5 R(3,5) 1.076 calculate D2E/DX2 analytically ! ! R6 R(3,13) 2.0204 calculate D2E/DX2 analytically ! ! R7 R(3,15) 2.3924 calculate D2E/DX2 analytically ! ! R8 R(4,12) 2.7767 calculate D2E/DX2 analytically ! ! R9 R(4,13) 2.3922 calculate D2E/DX2 analytically ! ! R10 R(6,7) 1.076 calculate D2E/DX2 analytically ! ! R11 R(6,8) 1.0742 calculate D2E/DX2 analytically ! ! R12 R(6,10) 2.0204 calculate D2E/DX2 analytically ! ! R13 R(6,11) 2.3923 calculate D2E/DX2 analytically ! ! R14 R(8,10) 2.3922 calculate D2E/DX2 analytically ! ! R15 R(8,12) 2.7767 calculate D2E/DX2 analytically ! ! R16 R(9,10) 1.076 calculate D2E/DX2 analytically ! ! R17 R(10,11) 1.0742 calculate D2E/DX2 analytically ! ! R18 R(10,12) 1.3893 calculate D2E/DX2 analytically ! ! R19 R(12,13) 1.3893 calculate D2E/DX2 analytically ! ! R20 R(12,14) 1.0759 calculate D2E/DX2 analytically ! ! R21 R(13,15) 1.0742 calculate D2E/DX2 analytically ! ! R22 R(13,16) 1.076 calculate D2E/DX2 analytically ! ! A1 A(1,2,3) 118.1914 calculate D2E/DX2 analytically ! ! A2 A(1,2,6) 118.1896 calculate D2E/DX2 analytically ! ! A3 A(3,2,6) 120.503 calculate D2E/DX2 analytically ! ! A4 A(2,3,4) 118.8724 calculate D2E/DX2 analytically ! ! A5 A(2,3,5) 119.0077 calculate D2E/DX2 analytically ! ! A6 A(4,3,5) 113.8199 calculate D2E/DX2 analytically ! ! A7 A(2,6,7) 119.0053 calculate D2E/DX2 analytically ! ! A8 A(2,6,8) 118.8717 calculate D2E/DX2 analytically ! ! A9 A(7,6,8) 113.8197 calculate D2E/DX2 analytically ! ! A10 A(9,10,11) 113.8198 calculate D2E/DX2 analytically ! ! A11 A(9,10,12) 119.0047 calculate D2E/DX2 analytically ! ! A12 A(11,10,12) 118.8747 calculate D2E/DX2 analytically ! ! A13 A(10,12,13) 120.5015 calculate D2E/DX2 analytically ! ! A14 A(10,12,14) 118.1906 calculate D2E/DX2 analytically ! ! A15 A(13,12,14) 118.1922 calculate D2E/DX2 analytically ! ! A16 A(12,13,15) 118.8758 calculate D2E/DX2 analytically ! ! A17 A(12,13,16) 119.0081 calculate D2E/DX2 analytically ! ! A18 A(15,13,16) 113.8181 calculate D2E/DX2 analytically ! ! D1 D(1,2,3,4) -164.5028 calculate D2E/DX2 analytically ! ! D2 D(1,2,3,5) -18.0856 calculate D2E/DX2 analytically ! ! D3 D(6,2,3,4) 35.8072 calculate D2E/DX2 analytically ! ! D4 D(6,2,3,5) -177.7756 calculate D2E/DX2 analytically ! ! D5 D(1,2,6,7) 18.0883 calculate D2E/DX2 analytically ! ! D6 D(1,2,6,8) 164.4993 calculate D2E/DX2 analytically ! ! D7 D(3,2,6,7) 177.7787 calculate D2E/DX2 analytically ! ! D8 D(3,2,6,8) -35.8103 calculate D2E/DX2 analytically ! ! D9 D(9,10,12,13) 177.7756 calculate D2E/DX2 analytically ! ! D10 D(9,10,12,14) 18.0842 calculate D2E/DX2 analytically ! ! D11 D(11,10,12,13) -35.8086 calculate D2E/DX2 analytically ! ! D12 D(11,10,12,14) 164.5 calculate D2E/DX2 analytically ! ! D13 D(10,12,13,15) 35.813 calculate D2E/DX2 analytically ! ! D14 D(10,12,13,16) -177.7669 calculate D2E/DX2 analytically ! ! D15 D(14,12,13,15) -164.496 calculate D2E/DX2 analytically ! ! D16 D(14,12,13,16) -18.0758 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 1 0 -0.053178 0.279989 0.104036 2 6 0 0.010339 0.003547 1.141823 3 6 0 1.252889 0.058429 1.760779 4 1 0 1.386478 -0.443087 2.701315 5 1 0 2.139050 0.081533 1.150910 6 6 0 -1.155272 0.018945 1.897623 7 1 0 -2.105056 0.011896 1.392033 8 1 0 -1.165033 -0.484966 2.846273 9 1 0 -2.030131 1.874961 3.249284 10 6 0 -1.143962 1.898159 2.639427 11 1 0 -1.277541 2.399824 1.698963 12 6 0 0.098562 1.952955 3.258476 13 6 0 1.264178 1.937674 2.502733 14 1 0 0.161995 1.676377 4.296232 15 1 0 1.274059 2.441749 1.554151 16 1 0 2.213966 1.944457 3.008316 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 H 0.000000 2 C 1.075851 0.000000 3 C 2.121249 1.389262 0.000000 4 H 3.056355 2.127265 1.074231 0.000000 5 H 2.437456 2.130158 1.075990 1.801484 0.000000 6 C 2.121252 1.389288 2.412370 2.705529 3.378469 7 H 2.437419 2.130157 3.378451 3.756599 4.251520 8 H 3.056344 2.127274 2.705536 2.555969 3.756613 9 H 4.042878 3.479527 4.036541 4.164953 5.000163 10 C 3.199451 2.676712 3.146669 3.447954 4.036580 11 H 2.921738 2.776902 3.448047 4.022915 4.165084 12 C 3.573840 2.878923 2.676714 2.776720 3.479604 13 C 3.199545 2.676758 2.020442 2.392157 2.457251 14 H 4.423879 3.573746 3.199426 2.921514 4.042935 15 H 2.921917 2.777019 2.392354 3.106591 2.545866 16 H 4.042925 3.479498 2.457055 2.545458 2.631740 6 7 8 9 10 6 C 0.000000 7 H 1.075992 0.000000 8 H 1.074224 1.801479 0.000000 9 H 2.457063 2.631731 2.545598 0.000000 10 C 2.020358 2.457170 2.392178 1.075993 0.000000 11 H 2.392279 2.545818 3.106604 1.801490 1.074236 12 C 2.676643 3.479548 2.776697 2.130142 1.389277 13 C 3.146651 4.036584 3.447937 3.378423 2.412339 14 H 3.199312 4.042819 2.921436 2.437407 2.121253 15 H 3.448130 4.165200 4.022985 3.756647 2.705575 16 H 4.036459 5.000111 4.164852 4.251501 3.378447 11 12 13 14 15 11 H 0.000000 12 C 2.127306 0.000000 13 C 2.705542 1.389259 0.000000 14 H 3.056377 1.075852 2.121255 0.000000 15 H 2.556050 2.127307 1.074242 3.056385 0.000000 16 H 3.756645 2.130161 1.075992 2.437454 1.801477 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 1 0 -1.804286 -0.000219 1.279618 2 6 0 -1.412447 -0.000138 0.277661 3 6 0 -0.977157 1.206097 -0.256726 4 1 0 -0.822869 1.277933 -1.317390 5 1 0 -1.301089 2.125636 0.198542 6 6 0 -0.976864 -1.206273 -0.256779 7 1 0 -1.300644 -2.125884 0.198458 8 1 0 -0.822613 -1.278035 -1.317446 9 1 0 1.300976 -2.125627 -0.198507 10 6 0 0.977126 -1.206078 0.256807 11 1 0 0.823001 -1.277906 1.317500 12 6 0 1.412401 0.000124 -0.277704 13 6 0 0.976946 1.206261 0.256759 14 1 0 1.804111 0.000121 -1.279713 15 1 0 0.822871 1.278144 1.317462 16 1 0 1.300508 2.125874 -0.198631 --------------------------------------------------------------------- Rotational constants (GHZ): 4.5906670 4.0339318 2.4717417 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 231.7617521000 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: chair-opt1.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) = -231.619322472 A.U. after 1 cycles Convg = 0.2094D-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= 7.67D-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. 28 vectors were produced by pass 6. 3 vectors were produced by pass 7. Inv2: IOpt= 1 Iter= 1 AM= 3.51D-15 Conv= 1.00D-12. Inverted reduced A of dimension 319 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 -1.03224 -0.95523 -0.87203 Alpha occ. eigenvalues -- -0.76460 -0.74765 -0.65470 -0.63082 -0.60684 Alpha occ. eigenvalues -- -0.57222 -0.52887 -0.50792 -0.50754 -0.50298 Alpha occ. eigenvalues -- -0.47901 -0.33712 -0.28104 Alpha virt. eigenvalues -- 0.14414 0.20679 0.28002 0.28800 0.30971 Alpha virt. eigenvalues -- 0.32783 0.33096 0.34110 0.37755 0.38023 Alpha virt. eigenvalues -- 0.38456 0.38824 0.41868 0.53028 0.53982 Alpha virt. eigenvalues -- 0.57310 0.57355 0.88001 0.88843 0.89369 Alpha virt. eigenvalues -- 0.93601 0.97944 0.98264 1.06958 1.07133 Alpha virt. eigenvalues -- 1.07491 1.09164 1.12131 1.14696 1.20026 Alpha virt. eigenvalues -- 1.26121 1.28951 1.29576 1.31545 1.33177 Alpha virt. eigenvalues -- 1.34293 1.38374 1.40630 1.41955 1.43380 Alpha virt. eigenvalues -- 1.45973 1.48856 1.61265 1.62741 1.67686 Alpha virt. eigenvalues -- 1.77720 1.95844 2.00065 2.28239 2.30815 Alpha virt. eigenvalues -- 2.75415 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 H 0.468739 0.407689 -0.042378 0.002274 -0.002378 -0.042379 2 C 0.407689 5.303763 0.438473 -0.049735 -0.044481 0.438427 3 C -0.042378 0.438473 5.373157 0.397088 0.387646 -0.112843 4 H 0.002274 -0.049735 0.397088 0.474399 -0.024076 0.000555 5 H -0.002378 -0.044481 0.387646 -0.024076 0.471745 0.003385 6 C -0.042379 0.438427 -0.112843 0.000555 0.003385 5.373177 7 H -0.002378 -0.044481 0.003385 -0.000042 -0.000062 0.387645 8 H 0.002274 -0.049733 0.000555 0.001855 -0.000042 0.397084 9 H -0.000016 0.001084 0.000187 -0.000011 0.000000 -0.010555 10 C 0.000217 -0.055817 -0.018445 0.000461 0.000187 0.093347 11 H 0.000398 -0.006386 0.000461 -0.000005 -0.000011 -0.021003 12 C 0.000010 -0.052678 -0.055821 -0.006390 0.001083 -0.055834 13 C 0.000217 -0.055809 0.093276 -0.021010 -0.010541 -0.018448 14 H 0.000004 0.000010 0.000217 0.000398 -0.000016 0.000216 15 H 0.000398 -0.006386 -0.020995 0.000959 -0.000563 0.000460 16 H -0.000016 0.001084 -0.010551 -0.000563 -0.000292 0.000187 7 8 9 10 11 12 1 H -0.002378 0.002274 -0.000016 0.000217 0.000398 0.000010 2 C -0.044481 -0.049733 0.001084 -0.055817 -0.006386 -0.052678 3 C 0.003385 0.000555 0.000187 -0.018445 0.000461 -0.055821 4 H -0.000042 0.001855 -0.000011 0.000461 -0.000005 -0.006390 5 H -0.000062 -0.000042 0.000000 0.000187 -0.000011 0.001083 6 C 0.387645 0.397084 -0.010555 0.093347 -0.021003 -0.055834 7 H 0.471751 -0.024075 -0.000292 -0.010548 -0.000563 0.001084 8 H -0.024075 0.474400 -0.000563 -0.021011 0.000959 -0.006390 9 H -0.000292 -0.000563 0.471757 0.387643 -0.024073 -0.044484 10 C -0.010548 -0.021011 0.387643 5.373162 0.397082 0.438425 11 H -0.000563 0.000959 -0.024073 0.397082 0.474384 -0.049726 12 C 0.001084 -0.006390 -0.044484 0.438425 -0.049726 5.303800 13 C 0.000187 0.000461 0.003386 -0.112859 0.000555 0.438481 14 H -0.000016 0.000398 -0.002378 -0.042378 0.002274 0.407692 15 H -0.000011 -0.000005 -0.000042 0.000554 0.001855 -0.049727 16 H 0.000000 -0.000011 -0.000062 0.003386 -0.000042 -0.044482 13 14 15 16 1 H 0.000217 0.000004 0.000398 -0.000016 2 C -0.055809 0.000010 -0.006386 0.001084 3 C 0.093276 0.000217 -0.020995 -0.010551 4 H -0.021010 0.000398 0.000959 -0.000563 5 H -0.010541 -0.000016 -0.000563 -0.000292 6 C -0.018448 0.000216 0.000460 0.000187 7 H 0.000187 -0.000016 -0.000011 0.000000 8 H 0.000461 0.000398 -0.000005 -0.000011 9 H 0.003386 -0.002378 -0.000042 -0.000062 10 C -0.112859 -0.042378 0.000554 0.003386 11 H 0.000555 0.002274 0.001855 -0.000042 12 C 0.438481 0.407692 -0.049727 -0.044482 13 C 5.373150 -0.042375 0.397085 0.387641 14 H -0.042375 0.468727 0.002274 -0.002378 15 H 0.397085 0.002274 0.474383 -0.024077 16 H 0.387641 -0.002378 -0.024077 0.471759 Mulliken atomic charges: 1 1 H 0.207327 2 C -0.225023 3 C -0.433410 4 H 0.223844 5 H 0.218415 6 C -0.433420 7 H 0.218417 8 H 0.223842 9 H 0.218421 10 C -0.433404 11 H 0.223842 12 C -0.225041 13 C -0.433397 14 H 0.207330 15 H 0.223838 16 H 0.218420 Sum of Mulliken charges= 0.00000 Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.017697 3 C 0.008850 4 H 0.000000 5 H 0.000000 6 C 0.008838 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.008859 11 H 0.000000 12 C -0.017711 13 C 0.008861 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of Mulliken charges= 0.00000 APT atomic charges: 1 1 H 0.027445 2 C -0.212479 3 C 0.084204 4 H -0.009725 5 H 0.018044 6 C 0.084193 7 H 0.018032 8 H -0.009731 9 H 0.018023 10 C 0.084245 11 H -0.009721 12 C -0.212515 13 C 0.084218 14 H 0.027451 15 H -0.009718 16 H 0.018035 Sum of APT charges= 0.00000 APT Atomic charges with hydrogens summed into heavy atoms: 1 1 H 0.000000 2 C -0.185035 3 C 0.092524 4 H 0.000000 5 H 0.000000 6 C 0.092494 7 H 0.000000 8 H 0.000000 9 H 0.000000 10 C 0.092547 11 H 0.000000 12 C -0.185064 13 C 0.092534 14 H 0.000000 15 H 0.000000 16 H 0.000000 Sum of APT charges= 0.00000 Electronic spatial extent (au): = 569.8735 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -44.3752 YY= -35.6419 ZZ= -36.8764 XY= -0.0010 XZ= -2.0251 YZ= -0.0002 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -5.4107 YY= 3.3226 ZZ= 2.0881 XY= -0.0010 XZ= -2.0251 YZ= -0.0002 Octapole moment (field-independent basis, Debye-Ang**2): XXX= -0.0019 YYY= 0.0009 ZZZ= 0.0003 XYY= -0.0007 XXY= -0.0008 XXZ= 0.0013 XZZ= 0.0012 YZZ= 0.0002 YYZ= -0.0001 XYZ= 0.0002 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -404.6245 YYYY= -308.2189 ZZZZ= -86.4980 XXXY= -0.0071 XXXZ= -13.2343 YYYX= -0.0027 YYYZ= -0.0013 ZZZX= -2.6540 ZZZY= -0.0001 XXYY= -111.4759 XXZZ= -73.4602 YYZZ= -68.8257 XXYZ= -0.0001 YYXZ= -4.0253 ZZXY= 0.0002 N-N= 2.317617521000D+02 E-N=-1.001864412163D+03 KE= 2.312268314723D+02 Exact polarizability: 64.159 -0.001 70.939 -5.803 -0.001 49.764 Approx polarizability: 63.866 -0.001 69.189 -7.399 -0.001 45.877 Full mass-weighted force constant matrix: Low frequencies --- -817.9514 -2.3434 -1.2387 -0.0008 -0.0007 0.0003 Low frequencies --- 0.6838 209.5513 396.0316 ****** 1 imaginary frequencies (negative Signs) ****** Diagonal vibrational polarizability: 8.0480032 2.5579369 0.4527915 Diagonal vibrational hyperpolarizability: -0.0007489 -0.0105195 -0.0001923 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 -- -817.9514 209.5513 396.0316 Red. masses -- 9.8860 2.2189 6.7657 Frc consts -- 3.8969 0.0574 0.6252 IR Inten -- 5.8614 1.5760 0.0000 Raman Activ -- 0.0000 0.0000 16.9136 Depolar (P) -- 0.2936 0.6348 0.3842 Depolar (U) -- 0.4539 0.7766 0.5551 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.05 0.00 0.00 -0.21 0.00 0.26 0.00 0.04 2 6 0.00 -0.13 0.00 0.00 -0.06 0.00 0.20 0.00 0.01 3 6 0.43 0.07 0.06 -0.04 0.03 0.15 0.33 0.00 0.04 4 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 0.16 0.02 0.01 5 1 0.00 -0.02 -0.04 -0.02 -0.05 0.33 0.25 -0.01 0.02 6 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 1 -0.20 0.05 -0.05 -0.16 0.20 0.15 -0.16 -0.02 -0.01 12 6 0.00 -0.13 0.00 0.00 -0.06 0.00 -0.20 0.00 -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 -0.03 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 -- 419.2116 422.0166 497.0712 Red. masses -- 4.3764 1.9979 1.8038 Frc consts -- 0.4531 0.2096 0.2626 IR Inten -- 0.0000 6.3568 0.0000 Raman Activ -- 17.2169 0.0001 3.8795 Depolar (P) -- 0.7500 0.6855 0.5423 Depolar (U) -- 0.8571 0.8134 0.7033 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.11 0.00 0.37 0.00 0.25 0.10 0.00 0.15 2 6 0.00 0.12 0.00 0.09 0.00 0.14 0.00 0.00 0.11 3 6 -0.20 0.17 -0.04 -0.05 -0.05 -0.06 0.00 -0.09 -0.06 4 1 -0.26 0.23 -0.04 -0.18 -0.24 -0.09 0.02 -0.36 -0.08 5 1 -0.16 0.14 0.05 0.02 0.02 -0.16 0.05 0.04 -0.28 6 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 1 0.26 -0.23 0.04 -0.18 -0.24 -0.09 -0.02 0.36 0.08 12 6 0.00 -0.12 0.00 0.09 0.00 0.14 0.00 0.00 -0.11 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 -- 528.0866 574.8306 876.1830 Red. masses -- 1.5774 2.6371 1.6024 Frc consts -- 0.2592 0.5134 0.7248 IR Inten -- 1.2926 0.0000 171.3588 Raman Activ -- 0.0000 36.2130 0.0278 Depolar (P) -- 0.7154 0.7495 0.7220 Depolar (U) -- 0.8341 0.8568 0.8386 Atom AN X Y Z X Y Z X Y Z 1 1 0.36 0.00 0.06 0.58 0.00 0.13 -0.35 0.00 -0.19 2 6 0.10 0.00 -0.05 0.22 0.00 -0.02 0.15 0.00 0.02 3 6 -0.05 0.07 0.00 -0.06 0.05 -0.09 -0.04 0.03 0.01 4 1 -0.19 0.27 -0.01 -0.11 0.11 -0.09 0.15 -0.04 0.03 5 1 0.00 -0.03 0.24 -0.06 -0.01 0.02 -0.38 -0.03 -0.12 6 6 -0.05 -0.07 0.00 -0.06 -0.05 -0.09 -0.04 -0.03 0.01 7 1 0.00 0.03 0.24 -0.06 0.01 0.02 -0.38 0.03 -0.12 8 1 -0.19 -0.27 -0.01 -0.11 -0.11 -0.09 0.15 0.04 0.03 9 1 0.00 -0.03 0.24 0.06 0.01 -0.02 -0.34 -0.03 -0.10 10 6 -0.05 0.07 0.00 0.06 -0.05 0.09 -0.04 0.02 0.01 11 1 -0.19 0.27 -0.01 0.11 -0.11 0.09 0.13 -0.03 0.03 12 6 0.10 0.00 -0.05 -0.22 0.00 0.02 0.14 0.00 0.01 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 -0.31 0.00 -0.17 15 1 -0.19 -0.27 -0.01 0.11 0.11 0.09 0.13 0.03 0.03 16 1 0.00 0.03 0.24 0.06 -0.01 -0.02 -0.34 0.03 -0.10 10 11 12 A A A Frequencies -- 876.6500 905.2424 909.6461 Red. masses -- 1.3918 1.1815 1.1447 Frc consts -- 0.6302 0.5705 0.5581 IR Inten -- 0.4885 30.2203 0.0010 Raman Activ -- 9.7227 0.0000 0.7406 Depolar (P) -- 0.7222 0.7396 0.7500 Depolar (U) -- 0.8387 0.8503 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 0.40 0.00 0.15 0.00 -0.11 0.00 0.00 0.06 0.00 2 6 -0.10 0.00 -0.05 0.00 -0.06 0.00 0.00 -0.02 0.00 3 6 0.00 -0.03 -0.02 -0.02 0.04 -0.01 0.02 -0.03 -0.04 4 1 -0.13 0.06 -0.04 -0.18 -0.03 -0.05 -0.29 0.20 -0.07 5 1 0.29 -0.02 0.15 -0.42 -0.02 -0.17 0.20 -0.11 0.25 6 6 0.00 0.03 -0.02 0.02 0.04 0.01 -0.02 -0.03 0.04 7 1 0.29 0.02 0.15 0.42 -0.02 0.17 -0.20 -0.11 -0.25 8 1 -0.13 -0.06 -0.04 0.18 -0.03 0.05 0.29 0.20 0.07 9 1 -0.32 0.02 -0.16 -0.42 -0.02 -0.17 -0.21 0.11 -0.26 10 6 -0.01 0.04 0.02 -0.02 0.04 -0.01 -0.02 0.03 0.04 11 1 0.14 -0.06 0.04 -0.18 -0.03 -0.05 0.29 -0.20 0.07 12 6 0.12 0.00 0.05 0.00 -0.06 0.00 0.00 0.02 0.00 13 6 -0.01 -0.04 0.02 0.02 0.04 0.01 0.02 0.03 -0.04 14 1 -0.43 0.00 -0.17 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 -0.32 -0.02 -0.16 0.42 -0.02 0.17 0.21 0.11 0.26 13 14 15 A A A Frequencies -- 1019.1653 1087.1461 1097.1122 Red. masses -- 1.2973 1.9469 1.2732 Frc consts -- 0.7939 1.3557 0.9029 IR Inten -- 3.4767 0.0001 38.3893 Raman Activ -- 0.0000 36.4285 0.0001 Depolar (P) -- 0.3495 0.1282 0.1237 Depolar (U) -- 0.5180 0.2273 0.2202 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.20 0.00 0.33 0.00 0.19 -0.42 0.00 -0.16 2 6 0.00 0.02 0.00 -0.10 0.00 0.00 0.04 0.00 0.03 3 6 0.00 0.01 0.08 0.03 0.12 0.02 0.01 -0.06 -0.02 4 1 0.24 -0.29 0.10 -0.02 -0.09 -0.01 -0.25 0.08 -0.05 5 1 -0.01 0.15 -0.23 -0.14 0.22 -0.28 0.12 -0.14 0.20 6 6 0.00 0.01 -0.08 0.03 -0.12 0.02 0.01 0.06 -0.02 7 1 0.01 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 -0.01 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 1 0.24 -0.29 0.10 0.02 0.09 0.01 -0.25 0.08 -0.05 12 6 0.00 0.02 0.00 0.10 0.00 0.00 0.04 0.00 0.03 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 -0.18 -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 0.01 0.15 0.23 0.14 0.22 0.28 0.12 0.14 0.20 16 17 18 A A A Frequencies -- 1107.4210 1135.3406 1137.3135 Red. masses -- 1.0524 1.7028 1.0261 Frc consts -- 0.7604 1.2932 0.7820 IR Inten -- 0.0000 4.2982 2.7774 Raman Activ -- 3.5590 0.0000 0.0000 Depolar (P) -- 0.7500 0.6880 0.6203 Depolar (U) -- 0.8571 0.8151 0.7657 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 -0.26 0.00 -0.32 0.00 -0.06 0.00 0.16 0.00 2 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 3 6 -0.01 0.01 0.03 -0.02 0.11 -0.02 0.01 -0.01 0.01 4 1 -0.23 -0.25 -0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 5 1 0.26 0.16 -0.10 0.31 0.26 -0.09 -0.24 -0.12 0.06 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 -0.27 -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 -0.09 -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 1 0.23 0.25 0.02 -0.04 -0.02 -0.04 0.35 0.18 0.08 12 6 0.00 0.00 0.00 0.02 0.00 0.07 0.00 0.00 0.00 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 -0.27 -0.10 0.24 -0.12 -0.06 19 20 21 A A A Frequencies -- 1164.9271 1221.9806 1247.3584 Red. masses -- 1.2573 1.1709 1.2330 Frc consts -- 1.0053 1.0302 1.1303 IR Inten -- 0.0000 0.0000 0.0000 Raman Activ -- 20.9886 12.6106 7.7118 Depolar (P) -- 0.6647 0.0864 0.7500 Depolar (U) -- 0.7986 0.1590 0.8571 Atom AN X Y Z X Y Z X Y Z 1 1 -0.20 0.00 -0.04 0.28 0.00 0.07 0.00 -0.01 0.00 2 6 0.03 0.00 0.04 0.00 0.00 -0.04 0.00 0.02 0.00 3 6 -0.03 0.06 -0.02 -0.03 -0.03 0.04 0.07 0.01 0.02 4 1 0.16 0.01 0.01 0.43 -0.03 0.12 -0.33 -0.05 -0.05 5 1 0.40 0.20 0.00 -0.04 -0.02 0.01 -0.34 -0.06 -0.09 6 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 1 -0.16 -0.01 -0.01 -0.43 0.03 -0.12 0.33 0.05 0.05 12 6 -0.03 0.00 -0.04 0.00 0.00 0.04 0.00 -0.02 0.00 13 6 0.03 0.06 0.02 0.03 -0.03 -0.04 0.07 -0.01 0.02 14 1 0.20 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 -- 1267.1481 1367.8397 1391.5358 Red. masses -- 1.3422 1.4595 1.8720 Frc consts -- 1.2698 1.6089 2.1357 IR Inten -- 6.2007 2.9415 0.0000 Raman Activ -- 0.0000 0.0000 23.8883 Depolar (P) -- 0.5489 0.3872 0.2108 Depolar (U) -- 0.7087 0.5582 0.3481 Atom AN X Y Z X Y Z X Y Z 1 1 -0.02 0.00 0.00 0.00 0.52 0.00 -0.02 0.00 0.17 2 6 -0.03 0.00 -0.01 0.00 0.10 0.00 -0.07 0.00 0.14 3 6 0.07 0.04 0.02 0.01 -0.05 0.06 0.03 0.01 -0.08 4 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 0.19 0.39 -0.03 5 1 -0.23 0.03 -0.13 -0.14 -0.09 0.02 -0.12 -0.10 0.06 6 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 1 -0.40 -0.08 -0.06 -0.19 -0.19 0.02 -0.19 -0.39 0.03 12 6 -0.03 0.00 -0.01 0.00 0.10 0.00 0.07 0.00 -0.14 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 -- 1411.8755 1414.4032 1575.2183 Red. masses -- 1.3655 1.9620 1.4006 Frc consts -- 1.6037 2.3126 2.0477 IR Inten -- 0.0000 1.1722 4.9090 Raman Activ -- 26.1135 0.0003 0.0000 Depolar (P) -- 0.7500 0.7492 0.2662 Depolar (U) -- 0.8571 0.8566 0.4204 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.62 0.00 -0.03 0.00 0.17 0.00 -0.50 0.00 2 6 0.00 0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 3 6 -0.03 -0.05 0.05 0.04 0.03 -0.08 0.02 -0.01 -0.02 4 1 -0.07 -0.20 0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 5 1 0.04 -0.03 0.06 -0.21 -0.09 0.01 -0.12 -0.19 0.21 6 6 0.03 -0.05 -0.05 0.04 -0.03 -0.08 -0.02 -0.01 0.02 7 1 -0.05 -0.03 -0.06 -0.21 0.09 0.01 0.12 -0.19 -0.21 8 1 0.07 -0.20 -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 1 0.07 0.20 -0.04 0.12 0.38 -0.05 0.00 -0.14 -0.03 12 6 0.00 -0.07 0.00 -0.07 0.00 0.15 0.00 0.12 0.00 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 0.00 0.17 0.00 -0.50 0.00 15 1 -0.07 0.20 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 -- 1605.9553 1677.7027 1679.4396 Red. masses -- 1.2441 1.4322 1.2231 Frc consts -- 1.8904 2.3751 2.0326 IR Inten -- 0.0000 0.1983 11.5287 Raman Activ -- 18.3120 0.0003 0.0007 Depolar (P) -- 0.7500 0.7500 0.7475 Depolar (U) -- 0.8571 0.8571 0.8555 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.30 0.00 0.00 -0.21 0.00 0.01 0.00 -0.03 2 6 0.00 -0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 3 6 0.00 0.00 0.02 0.01 -0.07 0.03 -0.01 -0.06 0.03 4 1 -0.08 0.26 0.02 -0.11 0.34 0.03 -0.07 0.33 0.05 5 1 0.07 0.19 -0.29 -0.01 0.08 -0.29 0.07 0.15 -0.32 6 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 1 0.08 -0.26 -0.02 -0.11 0.34 0.03 -0.07 0.32 0.05 12 6 0.00 0.10 0.00 0.00 0.09 0.00 0.02 0.00 -0.02 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 -0.32 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 -- 1680.6874 1731.9765 3299.2154 Red. masses -- 1.2185 2.5167 1.0605 Frc consts -- 2.0280 4.4480 6.8009 IR Inten -- 0.0004 0.0000 18.9890 Raman Activ -- 18.7529 3.3257 0.0061 Depolar (P) -- 0.7470 0.7500 0.4782 Depolar (U) -- 0.8552 0.8571 0.6470 Atom AN X Y Z X Y Z X Y Z 1 1 0.02 0.00 -0.03 0.00 -0.34 0.00 0.11 0.00 -0.26 2 6 0.02 0.00 -0.02 0.00 0.20 0.00 -0.01 0.00 0.02 3 6 -0.01 -0.06 0.03 -0.02 -0.11 0.03 0.00 -0.03 0.01 4 1 -0.07 0.32 0.05 -0.04 0.32 0.06 0.04 0.01 -0.26 5 1 0.06 0.15 -0.33 0.03 0.02 -0.22 -0.11 0.32 0.17 6 6 -0.01 0.06 0.03 0.02 -0.11 -0.03 0.00 0.03 0.01 7 1 0.06 -0.15 -0.32 -0.03 0.02 0.22 -0.11 -0.32 0.16 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 0.16 10 6 0.01 0.06 -0.03 0.02 0.11 -0.03 0.00 -0.03 0.01 11 1 0.07 -0.32 -0.05 0.04 -0.32 -0.06 0.04 0.01 -0.25 12 6 -0.02 0.00 0.02 0.00 -0.20 0.00 -0.01 0.00 0.02 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 0.11 0.00 -0.26 15 1 0.07 0.33 -0.05 -0.04 -0.32 0.06 0.04 -0.01 -0.26 16 1 -0.06 0.15 0.33 0.03 -0.02 -0.22 -0.11 -0.32 0.17 34 35 36 A A A Frequencies -- 3299.7144 3304.0079 3306.0810 Red. masses -- 1.0589 1.0634 1.0571 Frc consts -- 6.7927 6.8398 6.8075 IR Inten -- 0.0022 0.0003 42.1656 Raman Activ -- 48.7293 148.7590 0.0015 Depolar (P) -- 0.7500 0.2699 0.6770 Depolar (U) -- 0.8571 0.4251 0.8074 Atom AN X Y Z X Y Z X Y Z 1 1 0.00 0.00 0.00 -0.14 0.00 0.36 0.00 0.00 0.00 2 6 0.00 0.00 0.00 0.01 0.00 -0.03 0.00 0.00 0.00 3 6 0.00 -0.03 0.01 0.00 0.03 -0.01 0.00 0.03 -0.02 4 1 0.05 0.01 -0.32 -0.04 -0.01 0.23 -0.06 -0.02 0.33 5 1 -0.11 0.32 0.17 0.10 -0.30 -0.15 0.11 -0.31 -0.16 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 -0.34 9 1 0.11 -0.32 -0.17 -0.10 0.29 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 1 -0.05 -0.01 0.32 0.04 0.01 -0.23 -0.05 -0.02 0.33 12 6 0.00 0.00 0.00 -0.01 0.00 0.03 0.00 0.00 0.00 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 0.05 -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 -- 3316.8888 3319.4789 3372.5391 Red. masses -- 1.0877 1.0836 1.1146 Frc consts -- 7.0506 7.0347 7.4695 IR Inten -- 26.5871 0.0006 6.2240 Raman Activ -- 0.0059 320.4000 0.0046 Depolar (P) -- 0.1912 0.1410 0.6849 Depolar (U) -- 0.3210 0.2472 0.8130 Atom AN X Y Z X Y Z X Y Z 1 1 -0.23 0.00 0.57 -0.21 0.00 0.52 0.00 0.00 0.00 2 6 0.02 0.00 -0.05 0.02 0.00 -0.05 0.00 0.00 0.00 3 6 0.00 -0.01 0.02 0.00 -0.01 0.02 0.01 -0.02 -0.04 4 1 0.04 0.01 -0.21 0.04 0.02 -0.26 -0.06 -0.03 0.36 5 1 -0.02 0.07 0.04 -0.04 0.12 0.06 -0.10 0.29 0.14 6 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 -0.02 -0.26 0.06 -0.03 -0.36 9 1 -0.02 0.08 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 1 0.04 0.01 -0.22 -0.04 -0.01 0.26 -0.06 -0.03 0.36 12 6 0.02 0.00 -0.05 -0.02 0.00 0.04 0.00 0.00 0.00 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 -0.22 -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 -- 3378.1660 3378.5311 3383.0467 Red. masses -- 1.1146 1.1136 1.1122 Frc consts -- 7.4941 7.4890 7.4997 IR Inten -- 0.0020 0.0008 43.2888 Raman Activ -- 124.7628 93.1740 0.0067 Depolar (P) -- 0.6441 0.7500 0.6960 Depolar (U) -- 0.7835 0.8571 0.8208 Atom AN X Y Z X Y Z X Y Z 1 1 -0.06 0.00 0.16 0.00 0.00 0.00 0.06 0.00 -0.16 2 6 0.01 0.00 -0.01 0.00 0.00 0.00 -0.01 0.00 0.01 3 6 0.01 -0.02 -0.04 0.01 -0.02 -0.04 -0.01 0.02 0.04 4 1 -0.06 -0.03 0.34 -0.06 -0.03 0.38 0.06 0.03 -0.36 5 1 -0.09 0.28 0.13 -0.10 0.28 0.14 0.09 -0.27 -0.13 6 6 0.01 0.02 -0.04 -0.01 -0.02 0.04 -0.01 -0.02 0.04 7 1 -0.10 -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 -0.37 9 1 0.10 -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 1 0.06 0.03 -0.35 0.06 0.03 -0.37 0.06 0.03 -0.36 12 6 -0.01 0.00 0.01 0.00 0.00 0.00 -0.01 0.00 0.01 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 0.10 0.29 -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 1 and mass 1.00783 Atom 2 has atomic number 6 and mass 12.00000 Atom 3 has atomic number 6 and mass 12.00000 Atom 4 has atomic number 1 and mass 1.00783 Atom 5 has atomic number 1 and mass 1.00783 Atom 6 has atomic number 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 1 and mass 1.00783 Atom 12 has atomic number 6 and mass 12.00000 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 -- 393.13268 447.39011 730.14959 X 0.99990 -0.00006 -0.01382 Y 0.00006 1.00000 0.00000 Z 0.01382 0.00000 0.99990 This molecule is an asymmetric top. Rotational symmetry number 1. Rotational temperatures (Kelvin) 0.22032 0.19360 0.11862 Rotational constants (GHZ): 4.59067 4.03393 2.47174 1 imaginary frequencies ignored. Zero-point vibrational energy 400711.5 (Joules/Mol) 95.77235 (Kcal/Mol) Warning -- explicit consideration of 7 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 301.50 569.80 603.15 607.19 715.17 (Kelvin) 759.80 827.05 1260.63 1261.30 1302.44 1308.78 1466.35 1564.16 1578.50 1593.33 1633.50 1636.34 1676.07 1758.16 1794.67 1823.14 1968.01 2002.11 2031.37 2035.01 2266.39 2310.61 2413.84 2416.34 2418.13 2491.92 4746.83 4747.55 4753.72 4756.71 4772.26 4775.98 4852.33 4860.42 4860.95 4867.44 Zero-point correction= 0.152623 (Hartree/Particle) Thermal correction to Energy= 0.157982 Thermal correction to Enthalpy= 0.158926 Thermal correction to Gibbs Free Energy= 0.124117 Sum of electronic and zero-point Energies= -231.466700 Sum of electronic and thermal Energies= -231.461340 Sum of electronic and thermal Enthalpies= -231.460396 Sum of electronic and thermal Free Energies= -231.495205 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 99.135 20.848 73.262 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 39.129 Rotational 0.889 2.981 26.354 Vibrational 97.358 14.887 7.779 Vibration 1 0.642 1.826 2.048 Vibration 2 0.763 1.479 0.977 Vibration 3 0.782 1.428 0.895 Vibration 4 0.784 1.422 0.885 Vibration 5 0.853 1.257 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 0.813186D-57 -57.089810 -131.454145 Total V=0 0.129340D+14 13.111733 30.190880 Vib (Bot) 0.216884D-69 -69.663772 -160.406763 Vib (Bot) 1 0.947987D+00 -0.023197 -0.053414 Vib (Bot) 2 0.451359D+00 -0.345478 -0.795492 Vib (Bot) 3 0.419108D+00 -0.377674 -0.869626 Vib (Bot) 4 0.415430D+00 -0.381502 -0.878441 Vib (Bot) 5 0.331502D+00 -0.479514 -1.104123 Vib (Bot) 6 0.303386D+00 -0.518005 -1.192751 Vib (Bot) 7 0.266462D+00 -0.574365 -1.322525 Vib (V=0) 0.344961D+01 0.537770 1.238262 Vib (V=0) 1 0.157176D+01 0.196388 0.452199 Vib (V=0) 2 0.117359D+01 0.069517 0.160069 Vib (V=0) 3 0.115242D+01 0.061611 0.141864 Vib (V=0) 4 0.115006D+01 0.060722 0.139817 Vib (V=0) 5 0.109991D+01 0.041358 0.095229 Vib (V=0) 6 0.108484D+01 0.035367 0.081436 Vib (V=0) 7 0.106657D+01 0.027989 0.064448 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.292279D+08 7.465797 17.190634 Rotational 0.128282D+06 5.108165 11.761985 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 1 0.000001741 -0.000003229 -0.000000723 2 6 0.000001384 -0.000000824 -0.000008770 3 6 -0.000020388 -0.000012136 -0.000007729 4 1 0.000004738 -0.000006575 0.000003053 5 1 0.000002071 0.000008297 0.000001488 6 6 0.000013019 0.000009589 -0.000010052 7 1 -0.000002181 0.000005408 0.000003291 8 1 -0.000004568 -0.000008729 0.000009396 9 1 -0.000002613 0.000000965 -0.000003499 10 6 -0.000002235 -0.000015960 0.000006517 11 1 -0.000000465 0.000001520 -0.000003328 12 6 0.000009934 0.000017359 0.000001060 13 6 0.000002636 0.000007273 0.000010918 14 1 0.000001170 0.000000387 -0.000001484 15 1 -0.000003407 -0.000007301 -0.000002163 16 1 -0.000000836 0.000003954 0.000002025 ------------------------------------------------------------------- Cartesian Forces: Max 0.000020388 RMS 0.000007172 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000021809 RMS 0.000006504 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 --- -0.07780 0.01265 0.01382 0.01761 0.02156 Eigenvalues --- 0.02339 0.02799 0.03377 0.04233 0.04761 Eigenvalues --- 0.05006 0.06177 0.07377 0.09518 0.11832 Eigenvalues --- 0.12337 0.13389 0.14053 0.14171 0.15901 Eigenvalues --- 0.16164 0.16692 0.16717 0.18249 0.23511 Eigenvalues --- 0.25838 0.30631 0.33348 0.36298 0.38979 Eigenvalues --- 0.39225 0.39314 0.39325 0.39422 0.39563 Eigenvalues --- 0.39737 0.40035 0.47126 0.50700 0.54396 Eigenvalues --- 0.60469 1.128431000.000001000.000001000.00000 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 0.00000 -0.15957 0.15959 -0.01652 -0.00375 R6 R7 R8 R9 R10 1 0.53511 0.10098 0.02298 0.09177 0.00375 R11 R12 R13 R14 R15 1 0.01653 -0.53509 -0.10099 -0.09181 -0.02299 R16 R17 R18 R19 R20 1 0.00365 0.01622 0.16037 -0.16035 0.00000 R21 R22 A1 A2 A3 1 -0.01622 -0.00364 0.01860 -0.01861 0.00002 A4 A5 A6 A7 A8 1 0.06273 0.05603 0.01608 -0.05606 -0.06273 A9 A10 A11 A12 A13 1 -0.01609 -0.01356 -0.05507 -0.06593 0.00000 A14 A15 A16 A17 A18 1 -0.01928 0.01928 0.06592 0.05507 0.01355 D1 D2 D3 D4 D5 1 -0.13778 0.11457 -0.13411 0.11824 0.11457 D6 D7 D8 D9 D10 1 -0.13779 0.11827 -0.13409 0.12343 0.11960 D11 D12 D13 D14 D15 1 -0.12756 -0.13139 -0.12759 0.12342 -0.13141 D16 1 0.11959 Angle between quadratic step and forces= 67.55 degrees. Linear search not attempted -- option 19 set. Iteration 1 RMS(Cart)= 0.00009658 RMS(Int)= 0.00000001 Iteration 2 RMS(Cart)= 0.00000001 RMS(Int)= 0.00000000 Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R2 2.62533 -0.00001 0.00000 0.00001 0.00001 2.62534 R3 2.62537 -0.00001 0.00000 -0.00004 -0.00004 2.62534 R4 2.03000 0.00001 0.00000 0.00002 0.00002 2.03002 R5 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R6 3.81808 0.00002 0.00000 -0.00002 -0.00002 3.81806 R7 4.52089 -0.00001 0.00000 -0.00019 -0.00019 4.52070 R8 5.24724 0.00000 0.00000 0.00029 0.00029 5.24753 R9 4.52052 0.00000 0.00000 0.00018 0.00018 4.52070 R10 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R11 2.02999 0.00001 0.00000 0.00003 0.00003 2.03002 R12 3.81792 0.00000 0.00000 0.00014 0.00014 3.81806 R13 4.52075 -0.00001 0.00000 -0.00005 -0.00005 4.52070 R14 4.52056 0.00000 0.00000 0.00014 0.00014 4.52070 R15 5.24720 0.00001 0.00000 0.00033 0.00033 5.24753 R16 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 R17 2.03001 0.00001 0.00000 0.00001 0.00001 2.03002 R18 2.62535 0.00001 0.00000 -0.00002 -0.00002 2.62534 R19 2.62532 0.00000 0.00000 0.00002 0.00002 2.62534 R20 2.03306 0.00000 0.00000 0.00000 0.00000 2.03306 R21 2.03002 0.00000 0.00000 0.00000 0.00000 2.03002 R22 2.03333 0.00000 0.00000 0.00000 0.00000 2.03333 A1 2.06283 0.00001 0.00000 0.00000 0.00000 2.06283 A2 2.06280 0.00001 0.00000 0.00003 0.00003 2.06283 A3 2.10317 -0.00002 0.00000 -0.00003 -0.00003 2.10314 A4 2.07472 0.00000 0.00000 0.00003 0.00003 2.07474 A5 2.07708 0.00000 0.00000 0.00000 0.00000 2.07707 A6 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A7 2.07703 0.00001 0.00000 0.00004 0.00004 2.07707 A8 2.07470 0.00000 0.00000 0.00004 0.00004 2.07474 A9 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A10 1.98653 0.00000 0.00000 -0.00002 -0.00002 1.98651 A11 2.07702 0.00001 0.00000 0.00005 0.00005 2.07707 A12 2.07476 -0.00001 0.00000 -0.00001 -0.00001 2.07474 A13 2.10315 0.00000 0.00000 -0.00001 -0.00001 2.10314 A14 2.06281 0.00000 0.00000 0.00001 0.00001 2.06283 A15 2.06284 0.00000 0.00000 -0.00001 -0.00001 2.06283 A16 2.07477 -0.00001 0.00000 -0.00003 -0.00003 2.07474 A17 2.07708 0.00000 0.00000 -0.00001 -0.00001 2.07707 A18 1.98650 0.00000 0.00000 0.00001 0.00001 1.98651 D1 -2.87112 0.00000 0.00000 0.00008 0.00008 -2.87103 D2 -0.31565 0.00001 0.00000 0.00009 0.00009 -0.31556 D3 0.62495 0.00000 0.00000 0.00008 0.00008 0.62503 D4 -3.10277 0.00001 0.00000 0.00009 0.00009 -3.10268 D5 0.31570 0.00000 0.00000 -0.00014 -0.00014 0.31556 D6 2.87105 0.00001 0.00000 -0.00002 -0.00002 2.87103 D7 3.10282 -0.00001 0.00000 -0.00014 -0.00014 3.10268 D8 -0.62501 0.00000 0.00000 -0.00002 -0.00002 -0.62503 D9 3.10277 0.00000 0.00000 -0.00009 -0.00009 3.10268 D10 0.31563 0.00000 0.00000 -0.00006 -0.00006 0.31556 D11 -0.62498 -0.00001 0.00000 -0.00005 -0.00005 -0.62503 D12 2.87107 0.00000 0.00000 -0.00003 -0.00003 2.87103 D13 0.62505 0.00000 0.00000 -0.00002 -0.00002 0.62503 D14 -3.10262 0.00000 0.00000 -0.00007 -0.00007 -3.10268 D15 -2.87100 0.00000 0.00000 -0.00004 -0.00004 -2.87103 D16 -0.31548 0.00000 0.00000 -0.00008 -0.00008 -0.31556 Item Value Threshold Converged? Maximum Force 0.000022 0.000450 YES RMS Force 0.000007 0.000300 YES Maximum Displacement 0.000298 0.001800 YES RMS Displacement 0.000097 0.001200 YES Predicted change in Energy=-5.999295D-09 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,2) 1.0759 -DE/DX = 0.0 ! ! R2 R(2,3) 1.3893 -DE/DX = 0.0 ! ! R3 R(2,6) 1.3893 -DE/DX = 0.0 ! ! R4 R(3,4) 1.0742 -DE/DX = 0.0 ! ! R5 R(3,5) 1.076 -DE/DX = 0.0 ! ! R6 R(3,13) 2.0204 -DE/DX = 0.0 ! ! R7 R(3,15) 2.3924 -DE/DX = 0.0 ! ! R8 R(4,12) 2.7767 -DE/DX = 0.0 ! ! R9 R(4,13) 2.3922 -DE/DX = 0.0 ! ! R10 R(6,7) 1.076 -DE/DX = 0.0 ! ! R11 R(6,8) 1.0742 -DE/DX = 0.0 ! ! R12 R(6,10) 2.0204 -DE/DX = 0.0 ! ! R13 R(6,11) 2.3923 -DE/DX = 0.0 ! ! R14 R(8,10) 2.3922 -DE/DX = 0.0 ! ! R15 R(8,12) 2.7767 -DE/DX = 0.0 ! ! R16 R(9,10) 1.076 -DE/DX = 0.0 ! ! R17 R(10,11) 1.0742 -DE/DX = 0.0 ! ! R18 R(10,12) 1.3893 -DE/DX = 0.0 ! ! R19 R(12,13) 1.3893 -DE/DX = 0.0 ! ! R20 R(12,14) 1.0759 -DE/DX = 0.0 ! ! R21 R(13,15) 1.0742 -DE/DX = 0.0 ! ! R22 R(13,16) 1.076 -DE/DX = 0.0 ! ! A1 A(1,2,3) 118.1914 -DE/DX = 0.0 ! ! A2 A(1,2,6) 118.1896 -DE/DX = 0.0 ! ! A3 A(3,2,6) 120.503 -DE/DX = 0.0 ! ! A4 A(2,3,4) 118.8724 -DE/DX = 0.0 ! ! A5 A(2,3,5) 119.0077 -DE/DX = 0.0 ! ! A6 A(4,3,5) 113.8199 -DE/DX = 0.0 ! ! A7 A(2,6,7) 119.0053 -DE/DX = 0.0 ! ! A8 A(2,6,8) 118.8717 -DE/DX = 0.0 ! ! A9 A(7,6,8) 113.8197 -DE/DX = 0.0 ! ! A10 A(9,10,11) 113.8198 -DE/DX = 0.0 ! ! A11 A(9,10,12) 119.0047 -DE/DX = 0.0 ! ! A12 A(11,10,12) 118.8747 -DE/DX = 0.0 ! ! A13 A(10,12,13) 120.5015 -DE/DX = 0.0 ! ! A14 A(10,12,14) 118.1906 -DE/DX = 0.0 ! ! A15 A(13,12,14) 118.1922 -DE/DX = 0.0 ! ! A16 A(12,13,15) 118.8758 -DE/DX = 0.0 ! ! A17 A(12,13,16) 119.0081 -DE/DX = 0.0 ! ! A18 A(15,13,16) 113.8181 -DE/DX = 0.0 ! ! D1 D(1,2,3,4) -164.5028 -DE/DX = 0.0 ! ! D2 D(1,2,3,5) -18.0856 -DE/DX = 0.0 ! ! D3 D(6,2,3,4) 35.8072 -DE/DX = 0.0 ! ! D4 D(6,2,3,5) -177.7756 -DE/DX = 0.0 ! ! D5 D(1,2,6,7) 18.0883 -DE/DX = 0.0 ! ! D6 D(1,2,6,8) 164.4993 -DE/DX = 0.0 ! ! D7 D(3,2,6,7) 177.7787 -DE/DX = 0.0 ! ! D8 D(3,2,6,8) -35.8103 -DE/DX = 0.0 ! ! D9 D(9,10,12,13) 177.7756 -DE/DX = 0.0 ! ! D10 D(9,10,12,14) 18.0842 -DE/DX = 0.0 ! ! D11 D(11,10,12,13) -35.8086 -DE/DX = 0.0 ! ! D12 D(11,10,12,14) 164.5 -DE/DX = 0.0 ! ! D13 D(10,12,13,15) 35.813 -DE/DX = 0.0 ! ! D14 D(10,12,13,16) -177.7669 -DE/DX = 0.0 ! ! D15 D(14,12,13,15) -164.496 -DE/DX = 0.0 ! ! D16 D(14,12,13,16) -18.0758 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1|UNPC-UNK|Freq|RHF|3-21G|C6H10|PCUSER|18-Mar-2011|0||#N Geom=AllChe ck Guess=Read SCRF=Check GenChk RHF/3-21G Freq||Title Card Required||0 ,1|H,-0.053178104,0.2799889759,0.1040361652|C,0.0103389961,0.003546533 5,1.1418227631|C,1.2528892542,0.0584287471,1.7607787274|H,1.3864777248 ,-0.4430874463,2.701315117|H,2.1390498472,0.0815325818,1.1509103447|C, -1.1552723517,0.0189453027,1.8976229582|H,-2.1050556921,0.0118956114,1 .3920332975|H,-1.1650333281,-0.4849657965,2.8462727317|H,-2.0301313877 ,1.8749611897,3.2492839067|C,-1.1439616498,1.8981591861,2.6394267245|H ,-1.2775408315,2.3998236582,1.6989633226|C,0.0985620729,1.952955477,3. 2584760092|C,1.2641775412,1.9376735828,2.5027326179|H,0.1619949723,1.6 76376851,4.2962318114|H,1.274059272,2.4417491892,1.5541514347|H,2.2139 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File lengths (MBytes): RWF= 24 Int= 0 D2E= 0 Chk= 7 Scr= 1 Normal termination of Gaussian 03 at Fri Mar 18 14:55:53 2011.